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_A 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 0.000 174.846 174.900 -0.090 0.000 0.946 2 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 3 V N 1.539 121.399 119.914 -0.091 0.000 2.555 3 V HA 0.464 4.584 4.120 0.000 0.000 0.286 3 V C 0.264 176.260 176.094 -0.163 0.000 1.044 3 V CA -0.334 61.897 62.300 -0.115 0.000 1.026 3 V CB 1.383 33.149 31.823 -0.095 0.000 0.981 3 V HN 0.582 nan 8.190 nan 0.000 0.480 4 V N 5.163 124.937 119.914 -0.232 0.000 2.443 4 V HA 0.359 4.479 4.120 0.000 0.000 0.293 4 V C 0.014 175.915 176.094 -0.323 0.000 1.021 4 V CA -0.829 61.231 62.300 -0.401 0.000 0.848 4 V CB 1.701 33.136 31.823 -0.647 0.000 0.998 4 V HN 0.838 nan 8.190 nan 0.000 0.424 5 N N 3.733 122.274 118.700 -0.265 0.000 2.521 5 N HA 0.220 4.960 4.740 0.000 0.000 0.236 5 N C -0.340 175.068 175.510 -0.170 0.000 1.067 5 N CA -0.147 52.801 53.050 -0.170 0.000 0.939 5 N CB 1.850 40.275 38.487 -0.103 0.000 1.201 5 N HN 0.419 nan 8.380 nan 0.000 0.511 6 V N 5.010 124.826 119.914 -0.164 0.000 2.446 6 V HA 0.083 4.203 4.120 0.000 0.000 0.276 6 V C -1.649 174.421 176.094 -0.040 0.000 1.030 6 V CA -1.066 61.168 62.300 -0.111 0.000 1.033 6 V CB 0.263 32.028 31.823 -0.097 0.000 0.993 6 V HN 0.437 nan 8.190 nan 0.000 0.477 7 P HA 0.161 nan 4.420 nan 0.000 0.269 7 P C 0.751 178.059 177.300 0.013 0.000 1.215 7 P CA -0.066 63.043 63.100 0.014 0.000 0.780 7 P CB 0.726 32.448 31.700 0.038 0.000 0.898 8 S N 0.209 115.915 115.700 0.010 0.000 2.402 8 S HA -0.020 4.450 4.470 0.000 0.000 0.229 8 S C 0.699 175.310 174.600 0.018 0.000 1.021 8 S CA 0.908 59.114 58.200 0.010 0.000 0.974 8 S CB -0.417 62.788 63.200 0.008 0.000 0.800 8 S HN 0.585 nan 8.310 nan 0.000 0.484 9 N N -0.149 118.565 118.700 0.023 0.000 2.284 9 N HA 0.530 5.270 4.740 0.000 0.000 0.289 9 N C -0.782 174.749 175.510 0.035 0.000 1.179 9 N CA -0.516 52.551 53.050 0.028 0.000 0.774 9 N CB 2.057 40.558 38.487 0.024 0.000 1.548 9 N HN 0.181 nan 8.380 nan 0.000 0.473 10 G N 0.084 108.908 108.800 0.040 0.000 2.617 10 G HA2 0.289 4.249 3.960 0.000 0.000 0.306 10 G HA3 0.289 4.249 3.960 0.000 0.000 0.306 10 G C 0.547 175.472 174.900 0.041 0.000 1.360 10 G CA -0.326 44.800 45.100 0.043 0.000 0.983 10 G HN 0.374 nan 8.290 nan 0.000 0.496 11 R N 0.560 121.082 120.500 0.037 0.000 2.092 11 R HA -0.003 4.337 4.340 0.000 0.000 0.231 11 R C 0.918 177.242 176.300 0.039 0.000 1.119 11 R CA 1.107 57.227 56.100 0.033 0.000 0.970 11 R CB -0.091 30.226 30.300 0.027 0.000 0.864 11 R HN 0.560 nan 8.270 nan 0.000 0.440 12 E N 1.188 121.415 120.200 0.045 0.000 2.318 12 E HA 0.173 4.523 4.350 0.000 0.000 0.265 12 E C -0.465 176.183 176.600 0.080 0.000 1.069 12 E CA -0.485 55.948 56.400 0.055 0.000 0.893 12 E CB 0.764 30.495 29.700 0.051 0.000 1.076 12 E HN 0.011 nan 8.360 nan 0.000 0.414 13 K N 1.390 121.843 120.400 0.088 0.000 2.159 13 K HA 0.294 4.614 4.320 0.000 0.000 0.266 13 K C -0.187 176.525 176.600 0.186 0.000 0.975 13 K CA -0.827 55.532 56.287 0.121 0.000 0.865 13 K CB 0.904 33.453 32.500 0.083 0.000 1.087 13 K HN 0.378 nan 8.250 nan 0.000 0.446 14 F N 4.025 124.026 119.950 0.085 0.000 2.472 14 F HA 0.132 4.660 4.527 0.000 0.000 0.364 14 F C 0.238 176.142 175.800 0.174 0.000 1.090 14 F CA -0.288 57.786 58.000 0.124 0.000 1.188 14 F CB 0.467 39.543 39.000 0.127 0.000 1.105 14 F HN 0.192 nan 8.300 nan 0.000 0.536 15 K N 5.924 126.124 120.400 -0.334 0.000 2.090 15 K HA 0.206 4.526 4.320 0.000 0.000 0.250 15 K C 0.519 176.857 176.600 -0.437 0.000 1.004 15 K CA -0.595 55.532 56.287 -0.267 0.000 0.919 15 K CB 1.027 33.464 32.500 -0.105 0.000 1.045 15 K HN 0.631 nan 8.250 nan 0.000 0.471 16 K N 1.384 121.672 120.400 -0.186 0.000 2.469 16 K HA 0.039 4.359 4.320 0.000 0.000 0.201 16 K C 0.500 176.914 176.600 -0.309 0.000 1.028 16 K CA -0.052 56.102 56.287 -0.222 0.000 1.170 16 K CB 0.008 32.416 32.500 -0.154 0.000 0.874 16 K HN 0.350 nan 8.250 nan 0.000 0.507 17 N N 1.834 120.473 118.700 -0.101 0.000 2.137 17 N HA -0.203 4.537 4.740 0.000 0.000 0.190 17 N C 1.488 176.918 175.510 -0.134 0.000 1.017 17 N CA 1.335 54.378 53.050 -0.013 0.000 0.859 17 N CB -0.372 38.209 38.487 0.156 0.000 1.002 17 N HN 0.541 nan 8.380 nan 0.000 0.428 18 W N 2.097 123.286 121.300 -0.185 0.000 2.387 18 W HA -0.123 4.537 4.660 0.000 0.000 0.272 18 W C 0.481 176.873 176.519 -0.211 0.000 1.224 18 W CA 1.047 58.058 57.345 -0.557 0.000 1.210 18 W CB -0.565 28.780 29.460 -0.193 0.000 1.125 18 W HN 0.264 nan 8.180 nan 0.000 0.572 19 K N -1.267 118.551 120.400 -0.970 0.000 2.592 19 K HA 0.149 4.469 4.320 0.000 0.000 0.203 19 K C 1.146 177.623 176.600 -0.204 0.000 1.070 19 K CA -0.515 55.350 56.287 -0.703 0.000 1.062 19 K CB -1.027 30.378 32.500 -1.824 0.000 0.814 19 K HN -0.109 nan 8.250 nan 0.000 0.502 20 F N 1.258 121.069 119.950 -0.233 0.000 2.095 20 F HA -0.075 4.452 4.527 0.000 0.000 0.298 20 F C 0.619 176.489 175.800 0.118 0.000 1.104 20 F CA 0.722 58.702 58.000 -0.033 0.000 1.232 20 F CB 0.192 39.181 39.000 -0.020 0.000 0.987 20 F HN 0.303 nan 8.300 nan 0.000 0.475 21 C N -0.138 119.282 119.300 0.200 0.000 2.994 21 C HA 0.756 5.216 4.460 0.000 0.000 0.305 21 C C -0.957 173.916 174.990 -0.194 0.000 1.251 21 C CA -0.834 58.190 59.018 0.009 0.000 1.478 21 C CB 0.957 28.755 27.740 0.096 0.000 1.922 21 C HN 0.076 nan 8.230 nan 0.000 0.472 22 V N 2.910 122.523 119.914 -0.501 0.000 3.007 22 V HA 0.864 4.985 4.120 0.000 0.000 0.311 22 V C 0.466 176.307 176.094 -0.422 0.000 1.120 22 V CA 0.522 62.379 62.300 -0.738 0.000 0.980 22 V CB 2.172 32.945 31.823 -1.749 0.000 1.033 22 V HN 1.290 nan 8.190 nan 0.000 0.429 23 G N 1.603 110.240 108.800 -0.272 0.000 2.537 23 G HA2 0.566 4.526 3.960 0.000 0.000 0.273 23 G HA3 0.566 4.526 3.960 0.000 0.000 0.273 23 G C -0.349 174.378 174.900 -0.288 0.000 1.189 23 G CA 0.345 45.334 45.100 -0.185 0.000 0.881 23 G HN 1.042 nan 8.290 nan 0.000 0.535 24 T N -1.220 113.091 114.554 -0.405 0.000 2.894 24 T HA 0.600 4.950 4.350 0.000 0.000 0.309 24 T C 0.665 175.174 174.700 -0.318 0.000 1.208 24 T CA 0.370 62.367 62.100 -0.172 0.000 1.016 24 T CB 1.021 69.959 68.868 0.117 0.000 1.192 24 T HN 1.084 nan 8.240 nan 0.000 0.491 25 G N 2.148 110.920 108.800 -0.047 0.000 2.794 25 G HA2 0.343 4.303 3.960 0.000 0.000 0.249 25 G HA3 0.343 4.303 3.960 0.000 0.000 0.249 25 G C 0.191 175.022 174.900 -0.114 0.000 1.236 25 G CA -0.473 44.512 45.100 -0.192 0.000 0.880 25 G HN 1.088 nan 8.290 nan 0.000 0.586 26 R N -0.260 120.062 120.500 -0.296 0.000 2.756 26 R HA 0.096 4.436 4.340 0.000 0.000 0.264 26 R C 1.145 177.324 176.300 -0.202 0.000 1.026 26 R CA -0.498 55.435 56.100 -0.279 0.000 1.121 26 R CB 0.396 30.189 30.300 -0.846 0.000 0.999 26 R HN 0.353 nan 8.270 nan 0.000 0.449 27 L N 2.049 123.199 121.223 -0.122 0.000 2.191 27 L HA -0.121 4.219 4.340 0.000 0.000 0.212 27 L C 2.497 179.204 176.870 -0.273 0.000 1.103 27 L CA 1.733 56.498 54.840 -0.125 0.000 0.769 27 L CB -1.138 40.892 42.059 -0.048 0.000 0.908 27 L HN 1.097 nan 8.230 nan 0.000 0.438 28 G N 0.927 109.563 108.800 -0.273 0.000 2.505 28 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 28 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 28 G C 1.624 176.286 174.900 -0.397 0.000 1.145 28 G CA 0.682 45.588 45.100 -0.323 0.000 0.761 28 G HN 0.318 nan 8.290 nan 0.000 0.571 29 L N 0.743 121.742 121.223 -0.372 0.000 2.275 29 L HA 0.016 4.356 4.340 0.000 0.000 0.215 29 L C 3.280 179.779 176.870 -0.619 0.000 1.119 29 L CA 0.526 55.170 54.840 -0.328 0.000 0.790 29 L CB -0.381 41.607 42.059 -0.118 0.000 0.919 29 L HN 0.295 nan 8.230 nan 0.000 0.443 30 A N 0.502 122.688 122.820 -1.057 0.000 2.084 30 A HA -0.181 4.139 4.320 0.000 0.000 0.221 30 A C 2.194 179.329 177.584 -0.748 0.000 1.161 30 A CA 1.432 52.555 52.037 -1.524 0.000 0.653 30 A CB -0.642 17.758 19.000 -1.001 0.000 0.802 30 A HN 0.458 nan 8.150 nan 0.000 0.457 31 L N -0.812 120.085 121.223 -0.544 0.000 2.376 31 L HA -0.065 4.276 4.340 0.000 0.000 0.219 31 L C 1.015 177.724 176.870 -0.268 0.000 1.133 31 L CA 0.169 54.772 54.840 -0.394 0.000 0.816 31 L CB -0.360 41.401 42.059 -0.497 0.000 0.933 31 L HN 0.452 nan 8.230 nan 0.000 0.449 32 Q N 0.825 120.479 119.800 -0.245 0.000 2.313 32 Q HA -0.032 4.308 4.340 0.000 0.000 0.266 32 Q C 1.011 176.973 176.000 -0.063 0.000 0.989 32 Q CA -0.001 55.723 55.803 -0.132 0.000 0.890 32 Q CB 1.299 29.976 28.738 -0.102 0.000 1.200 32 Q HN 0.093 nan 8.270 nan 0.000 0.396 33 K N 2.687 123.056 120.400 -0.051 0.000 2.103 33 K HA -0.273 4.047 4.320 0.000 0.000 0.207 33 K C 1.431 178.029 176.600 -0.005 0.000 1.048 33 K CA 1.781 58.059 56.287 -0.016 0.000 0.930 33 K CB 0.243 32.733 32.500 -0.016 0.000 0.716 33 K HN 0.542 nan 8.250 nan 0.000 0.444 34 E N 0.235 120.399 120.200 -0.061 0.000 2.038 34 E HA -0.241 4.109 4.350 0.000 0.000 0.195 34 E C 1.843 178.326 176.600 -0.195 0.000 1.000 34 E CA 1.731 58.039 56.400 -0.153 0.000 0.803 34 E CB -0.603 28.940 29.700 -0.262 0.000 0.750 34 E HN 0.468 nan 8.360 nan 0.000 0.448 35 Y N 0.183 120.332 120.300 -0.251 0.000 2.151 35 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 35 Y C 1.872 177.835 175.900 0.104 0.000 1.166 35 Y CA 1.710 59.735 58.100 -0.124 0.000 1.163 35 Y CB 0.015 38.446 38.460 -0.047 0.000 0.974 35 Y HN 0.069 nan 8.280 nan 0.000 0.511 36 L N -0.545 120.896 121.223 0.363 0.000 2.270 36 L HA -0.122 4.218 4.340 0.000 0.000 0.210 36 L C 1.868 178.866 176.870 0.214 0.000 1.104 36 L CA 0.660 55.679 54.840 0.299 0.000 0.804 36 L CB -0.482 41.676 42.059 0.164 0.000 0.937 36 L HN 0.167 nan 8.230 nan 0.000 0.450 37 D N -0.290 120.221 120.400 0.185 0.000 2.104 37 D HA -0.206 4.434 4.640 0.000 0.000 0.194 37 D C 2.068 178.517 176.300 0.248 0.000 0.994 37 D CA 1.427 55.539 54.000 0.186 0.000 0.830 37 D CB -0.264 40.656 40.800 0.200 0.000 0.959 37 D HN 0.421 nan 8.370 nan 0.000 0.452 38 H N -0.134 118.985 119.070 0.081 0.000 2.353 38 H HA -0.027 4.529 4.556 0.000 0.000 0.300 38 H C 2.315 177.808 175.328 0.274 0.000 1.090 38 H CA 0.342 56.448 56.048 0.096 0.000 1.327 38 H CB 0.156 29.893 29.762 -0.042 0.000 1.383 38 H HN 0.097 nan 8.280 nan 0.000 0.508 39 L N 0.952 122.428 121.223 0.422 0.000 2.109 39 L HA -0.149 4.191 4.340 0.000 0.000 0.207 39 L C 2.599 179.518 176.870 0.082 0.000 1.086 39 L CA 0.986 55.891 54.840 0.108 0.000 0.760 39 L CB -0.221 41.801 42.059 -0.061 0.000 0.910 39 L HN 0.202 nan 8.230 nan 0.000 0.437 40 K N 0.014 120.484 120.400 0.117 0.000 2.020 40 K HA -0.278 4.043 4.320 0.000 0.000 0.212 40 K C 2.130 178.788 176.600 0.097 0.000 1.050 40 K CA 1.898 58.235 56.287 0.084 0.000 0.929 40 K CB -0.239 32.312 32.500 0.084 0.000 0.714 40 K HN 0.150 nan 8.250 nan 0.000 0.443 41 L N 1.036 122.335 121.223 0.126 0.000 2.012 41 L HA -0.166 4.174 4.340 0.000 0.000 0.210 41 L C 2.115 179.137 176.870 0.254 0.000 1.073 41 L CA 1.439 56.370 54.840 0.152 0.000 0.748 41 L CB -0.500 41.600 42.059 0.068 0.000 0.891 41 L HN -0.005 nan 8.230 nan 0.000 0.431 42 V N -0.386 119.700 119.914 0.287 0.000 2.343 42 V HA -0.280 3.840 4.120 0.000 0.000 0.247 42 V C 2.613 178.762 176.094 0.092 0.000 1.051 42 V CA 1.811 64.286 62.300 0.291 0.000 1.036 42 V CB -0.575 31.451 31.823 0.337 0.000 0.654 42 V HN 0.561 nan 8.190 nan 0.000 0.451 43 Q N -0.693 119.138 119.800 0.050 0.000 2.311 43 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 43 Q C 2.097 178.085 176.000 -0.019 0.000 0.954 43 Q CA 0.945 56.734 55.803 -0.023 0.000 0.885 43 Q CB -0.090 28.619 28.738 -0.048 0.000 0.963 43 Q HN 0.702 nan 8.270 nan 0.000 0.471 44 E N -0.134 120.085 120.200 0.031 0.000 2.216 44 E HA -0.067 4.283 4.350 0.000 0.000 0.192 44 E C 1.441 178.063 176.600 0.037 0.000 0.988 44 E CA 0.577 56.999 56.400 0.038 0.000 0.834 44 E CB 0.411 30.152 29.700 0.067 0.000 0.772 44 E HN 0.057 nan 8.360 nan 0.000 0.479 45 K N -0.456 119.963 120.400 0.031 0.000 2.387 45 K HA 0.249 4.569 4.320 0.000 0.000 0.197 45 K C 0.550 177.091 176.600 -0.098 0.000 1.127 45 K CA 0.336 56.627 56.287 0.007 0.000 0.950 45 K CB 1.209 33.752 32.500 0.072 0.000 1.017 45 K HN 0.050 nan 8.250 nan 0.000 0.519 46 I N 0.512 120.960 120.570 -0.203 0.000 2.465 46 I HA 0.312 4.482 4.170 0.000 0.000 0.291 46 I C 0.186 176.052 176.117 -0.418 0.000 1.014 46 I CA -1.020 60.079 61.300 -0.335 0.000 1.093 46 I CB 2.137 39.798 38.000 -0.564 0.000 1.267 46 I HN -0.067 nan 8.210 nan 0.000 0.431 47 G N 5.986 114.525 108.800 -0.435 0.000 3.286 47 G HA2 0.437 4.397 3.960 0.000 0.000 0.303 47 G HA3 0.437 4.397 3.960 0.000 0.000 0.303 47 G C -0.460 174.177 174.900 -0.438 0.000 0.974 47 G CA -0.258 44.632 45.100 -0.350 0.000 1.635 47 G HN 0.372 nan 8.290 nan 0.000 0.535 48 F N 0.462 120.247 119.950 -0.275 0.000 2.495 48 F HA 0.234 4.761 4.527 0.000 0.000 0.365 48 F C 1.846 177.410 175.800 -0.394 0.000 1.090 48 F CA -0.334 57.463 58.000 -0.339 0.000 1.235 48 F CB 1.435 40.227 39.000 -0.346 0.000 1.119 48 F HN 0.297 nan 8.300 nan 0.000 0.562 49 R N 1.806 122.164 120.500 -0.236 0.000 2.119 49 R HA 0.013 4.353 4.340 0.000 0.000 0.222 49 R C -0.646 175.123 176.300 -0.885 0.000 1.088 49 R CA 0.896 56.689 56.100 -0.512 0.000 0.984 49 R CB 0.101 30.116 30.300 -0.474 0.000 0.884 49 R HN 0.494 nan 8.270 nan 0.000 0.447 50 Y N -0.899 119.090 120.300 -0.519 0.000 2.570 50 Y HA 0.494 5.044 4.550 0.000 0.000 0.345 50 Y C -0.556 175.040 175.900 -0.506 0.000 1.014 50 Y CA -1.113 56.661 58.100 -0.544 0.000 1.063 50 Y CB 1.866 39.982 38.460 -0.574 0.000 1.272 50 Y HN -0.164 nan 8.280 nan 0.000 0.477 51 I N 2.545 122.854 120.570 -0.435 0.000 2.533 51 I HA 0.528 4.698 4.170 0.000 0.000 0.290 51 I C -1.282 174.638 176.117 -0.327 0.000 1.056 51 I CA -0.851 60.143 61.300 -0.510 0.000 1.057 51 I CB 1.101 38.589 38.000 -0.852 0.000 1.240 51 I HN 0.516 nan 8.210 nan 0.000 0.423 52 R N 5.782 126.137 120.500 -0.242 0.000 2.435 52 R HA 0.717 5.057 4.340 0.000 0.000 0.308 52 R C -1.129 175.153 176.300 -0.030 0.000 0.975 52 R CA -0.429 55.584 56.100 -0.145 0.000 0.867 52 R CB 1.468 31.596 30.300 -0.288 0.000 1.171 52 R HN 0.901 nan 8.270 nan 0.000 0.470 53 G N 2.085 110.880 108.800 -0.007 0.000 2.827 53 G HA2 0.384 4.344 3.960 0.000 0.000 0.296 53 G HA3 0.384 4.344 3.960 0.000 0.000 0.296 53 G C -1.142 173.771 174.900 0.021 0.000 1.362 53 G CA -0.447 44.681 45.100 0.046 0.000 0.809 53 G HN 0.515 nan 8.290 nan 0.000 0.522 54 H N -1.263 117.942 119.070 0.225 0.000 2.500 54 H HA 0.516 5.072 4.556 0.000 0.000 0.351 54 H C 1.389 176.773 175.328 0.094 0.000 1.281 54 H CA 0.623 56.759 56.048 0.146 0.000 1.368 54 H CB 1.231 31.299 29.762 0.509 0.000 1.616 54 H HN 1.422 nan 8.280 nan 0.000 0.591 55 G N 0.187 109.159 108.800 0.287 0.000 2.159 55 G HA2 -0.301 3.659 3.960 0.000 0.000 0.256 55 G HA3 -0.301 3.659 3.960 0.000 0.000 0.256 55 G C 1.197 176.207 174.900 0.182 0.000 0.977 55 G CA 0.662 45.915 45.100 0.254 0.000 0.652 55 G HN 0.550 nan 8.290 nan 0.000 0.531 56 L N 0.053 121.385 121.223 0.182 0.000 2.043 56 L HA 0.083 4.423 4.340 0.000 0.000 0.212 56 L C 2.262 179.292 176.870 0.267 0.000 1.075 56 L CA 2.799 57.769 54.840 0.218 0.000 0.752 56 L CB -0.245 41.970 42.059 0.259 0.000 0.891 56 L HN 0.412 nan 8.230 nan 0.000 0.432 57 L N -1.190 120.220 121.223 0.312 0.000 2.640 57 L HA 0.219 4.559 4.340 0.000 0.000 0.230 57 L C 0.918 178.009 176.870 0.368 0.000 1.123 57 L CA -0.411 54.633 54.840 0.340 0.000 0.900 57 L CB -0.133 42.162 42.059 0.392 0.000 1.146 57 L HN 0.045 nan 8.230 nan 0.000 0.484 58 S N -0.167 115.761 115.700 0.380 0.000 2.614 58 S HA 0.064 4.534 4.470 0.000 0.000 0.265 58 S C 0.710 175.496 174.600 0.310 0.000 1.303 58 S CA -0.554 57.900 58.200 0.423 0.000 1.000 58 S CB 1.045 64.612 63.200 0.612 0.000 0.935 58 S HN 0.181 nan 8.310 nan 0.000 0.551 59 D N 1.033 121.612 120.400 0.298 0.000 2.289 59 D HA -0.088 4.552 4.640 0.000 0.000 0.207 59 D C 1.578 177.993 176.300 0.193 0.000 0.966 59 D CA 0.488 54.627 54.000 0.233 0.000 0.868 59 D CB -0.188 40.741 40.800 0.215 0.000 0.943 59 D HN 0.669 nan 8.370 nan 0.000 0.514 60 D N 1.368 121.872 120.400 0.175 0.000 2.133 60 D HA -0.152 4.488 4.640 0.000 0.000 0.195 60 D C 2.025 178.449 176.300 0.207 0.000 0.997 60 D CA 0.813 54.895 54.000 0.138 0.000 0.840 60 D CB -0.617 40.202 40.800 0.031 0.000 0.947 60 D HN 0.074 nan 8.370 nan 0.000 0.452 61 V N 0.347 120.363 119.914 0.170 0.000 2.515 61 V HA 0.021 4.141 4.120 0.000 0.000 0.250 61 V C 2.173 178.425 176.094 0.264 0.000 1.058 61 V CA 1.657 64.102 62.300 0.242 0.000 1.064 61 V CB -0.937 30.980 31.823 0.158 0.000 0.675 61 V HN 0.677 nan 8.190 nan 0.000 0.461 62 G N -0.638 108.274 108.800 0.187 0.000 2.141 62 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 62 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 62 G C 0.633 175.561 174.900 0.046 0.000 0.982 62 G CA 0.443 45.609 45.100 0.109 0.000 0.662 62 G HN 0.440 nan 8.290 nan 0.000 0.527 63 I N -1.099 119.511 120.570 0.067 0.000 2.202 63 I HA 0.003 4.173 4.170 0.000 0.000 0.242 63 I C 1.455 177.582 176.117 0.016 0.000 1.091 63 I CA 1.013 62.285 61.300 -0.046 0.000 1.368 63 I CB -0.093 37.926 38.000 0.033 0.000 1.058 63 I HN 0.284 nan 8.210 nan 0.000 0.410 64 Y N 3.401 123.739 120.300 0.063 0.000 2.404 64 Y HA 0.392 4.942 4.550 0.000 0.000 0.344 64 Y C 0.051 175.993 175.900 0.070 0.000 0.970 64 Y CA -0.631 57.521 58.100 0.087 0.000 1.180 64 Y CB 0.168 38.724 38.460 0.159 0.000 1.138 64 Y HN -0.032 nan 8.280 nan 0.000 0.510 65 R N 4.104 124.351 120.500 -0.422 0.000 2.867 65 R HA 0.463 4.803 4.340 0.000 0.000 0.268 65 R C -1.298 174.729 176.300 -0.455 0.000 1.014 65 R CA -1.035 54.916 56.100 -0.248 0.000 0.946 65 R CB 2.048 32.320 30.300 -0.047 0.000 1.208 65 R HN 0.812 nan 8.270 nan 0.000 0.477 66 E N 0.174 120.249 120.200 -0.209 0.000 2.278 66 E HA 0.446 4.796 4.350 0.000 0.000 0.272 66 E C -0.939 175.603 176.600 -0.096 0.000 0.890 66 E CA -1.091 55.214 56.400 -0.159 0.000 0.770 66 E CB 2.238 31.886 29.700 -0.086 0.000 1.212 66 E HN 0.173 nan 8.360 nan 0.000 0.415 67 V N 1.324 121.170 119.914 -0.113 0.000 4.432 67 V HA -0.176 3.945 4.120 0.000 0.000 0.396 67 V C -0.214 175.822 176.094 -0.096 0.000 0.608 67 V CA 0.663 62.880 62.300 -0.139 0.000 1.685 67 V CB -0.928 30.787 31.823 -0.181 0.000 2.074 67 V HN 0.984 nan 8.190 nan 0.000 0.495 68 E N 4.115 124.266 120.200 -0.082 0.000 2.104 68 E HA 0.439 4.789 4.350 0.000 0.000 0.278 68 E C -0.370 176.192 176.600 -0.063 0.000 1.127 68 E CA -0.417 55.948 56.400 -0.058 0.000 0.897 68 E CB 0.607 30.279 29.700 -0.048 0.000 1.043 68 E HN 0.697 nan 8.360 nan 0.000 0.410 69 I N 5.901 126.439 120.570 -0.053 0.000 2.362 69 I HA 0.124 4.294 4.170 0.000 0.000 0.289 69 I C 0.055 176.154 176.117 -0.030 0.000 0.994 69 I CA -0.409 60.864 61.300 -0.046 0.000 1.158 69 I CB 1.233 39.207 38.000 -0.045 0.000 1.315 69 I HN 0.701 nan 8.210 nan 0.000 0.451 70 D N 4.470 124.854 120.400 -0.027 0.000 4.089 70 D HA -0.221 4.419 4.640 0.000 0.000 0.141 70 D C 1.192 177.481 176.300 -0.018 0.000 0.858 70 D CA 1.594 55.582 54.000 -0.020 0.000 1.094 70 D CB -1.006 39.785 40.800 -0.014 0.000 0.550 70 D HN 0.709 nan 8.370 nan 0.000 0.562 71 G N 0.817 109.609 108.800 -0.013 0.000 3.159 71 G HA2 0.244 4.204 3.960 0.000 0.000 0.232 71 G HA3 0.244 4.204 3.960 0.000 0.000 0.232 71 G C 0.236 175.131 174.900 -0.008 0.000 1.116 71 G CA 0.369 45.463 45.100 -0.010 0.000 0.767 71 G HN 0.333 nan 8.290 nan 0.000 0.547 72 E N 0.730 120.924 120.200 -0.009 0.000 2.266 72 E HA 0.396 4.746 4.350 0.000 0.000 0.277 72 E C -0.131 176.462 176.600 -0.012 0.000 1.018 72 E CA -0.740 55.657 56.400 -0.005 0.000 0.840 72 E CB 0.656 30.355 29.700 -0.001 0.000 1.082 72 E HN -0.123 nan 8.360 nan 0.000 0.395 73 M N 3.538 123.135 119.600 -0.004 0.000 2.077 73 M HA 0.278 4.758 4.480 0.000 0.000 0.348 73 M C -0.625 175.668 176.300 -0.011 0.000 1.252 73 M CA -0.034 55.260 55.300 -0.010 0.000 1.096 73 M CB 0.330 32.934 32.600 0.008 0.000 1.568 73 M HN 0.275 nan 8.290 nan 0.000 0.456 74 K N 4.981 125.357 120.400 -0.040 0.000 2.207 74 K HA 0.580 4.900 4.320 0.000 0.000 0.255 74 K C -2.317 174.206 176.600 -0.129 0.000 0.941 74 K CA -1.503 54.753 56.287 -0.052 0.000 0.825 74 K CB 1.785 34.259 32.500 -0.043 0.000 1.119 74 K HN 0.301 nan 8.250 nan 0.000 0.430 75 P HA 0.025 nan 4.420 nan 0.000 0.269 75 P C -1.117 175.835 177.300 -0.580 0.000 1.209 75 P CA 0.020 62.834 63.100 -0.477 0.000 0.776 75 P CB 0.392 31.879 31.700 -0.356 0.000 0.876 76 F N 2.651 122.039 119.950 -0.936 0.000 2.574 76 F HA 0.448 4.975 4.527 0.000 0.000 0.313 76 F C -1.643 173.671 175.800 -0.810 0.000 1.130 76 F CA -0.985 56.568 58.000 -0.744 0.000 0.936 76 F CB 1.369 40.112 39.000 -0.429 0.000 1.219 76 F HN 0.183 nan 8.300 nan 0.000 0.445 77 Y N 4.542 124.103 120.300 -1.231 0.000 2.331 77 Y HA 0.337 4.887 4.550 0.000 0.000 0.338 77 Y C -0.012 174.944 175.900 -1.572 0.000 0.976 77 Y CA -0.840 56.580 58.100 -1.133 0.000 1.137 77 Y CB 1.090 39.054 38.460 -0.826 0.000 1.172 77 Y HN 0.533 nan 8.280 nan 0.000 0.478 78 N N 3.776 121.901 118.700 -0.960 0.000 2.469 78 N HA 0.214 4.954 4.740 0.000 0.000 0.253 78 N C -0.807 174.305 175.510 -0.663 0.000 0.970 78 N CA -0.512 52.151 53.050 -0.645 0.000 0.940 78 N CB 0.292 38.693 38.487 -0.145 0.000 1.128 78 N HN 0.560 nan 8.380 nan 0.000 0.503 79 F N 1.039 120.865 119.950 -0.206 0.000 2.660 79 F HA 0.150 4.677 4.527 0.000 0.000 0.302 79 F C 1.946 177.714 175.800 -0.054 0.000 1.103 79 F CA -0.234 57.627 58.000 -0.232 0.000 1.340 79 F CB 0.369 38.964 39.000 -0.675 0.000 1.048 79 F HN 0.351 nan 8.300 nan 0.000 0.551 80 T N -0.639 113.938 114.554 0.039 0.000 2.708 80 T HA -0.201 4.149 4.350 0.000 0.000 0.266 80 T C 1.581 176.368 174.700 0.145 0.000 1.037 80 T CA 1.589 63.711 62.100 0.037 0.000 1.146 80 T CB -0.263 68.525 68.868 -0.133 0.000 0.865 80 T HN 0.179 nan 8.240 nan 0.000 0.435 81 Y N 1.454 121.783 120.300 0.048 0.000 2.153 81 Y HA 0.079 4.629 4.550 0.000 0.000 0.289 81 Y C 2.289 178.209 175.900 0.033 0.000 1.119 81 Y CA -0.345 57.766 58.100 0.017 0.000 1.116 81 Y CB -1.153 37.301 38.460 -0.009 0.000 1.004 81 Y HN 0.211 nan 8.280 nan 0.000 0.501 82 I N -0.850 119.876 120.570 0.259 0.000 2.567 82 I HA -0.177 3.993 4.170 0.000 0.000 0.257 82 I C 1.625 177.901 176.117 0.264 0.000 1.184 82 I CA 1.116 62.551 61.300 0.226 0.000 1.451 82 I CB -0.984 37.228 38.000 0.354 0.000 1.089 82 I HN -0.037 nan 8.210 nan 0.000 0.441 83 D N 1.257 121.843 120.400 0.310 0.000 2.104 83 D HA -0.192 4.448 4.640 0.000 0.000 0.194 83 D C 2.296 178.724 176.300 0.213 0.000 0.994 83 D CA 1.261 55.459 54.000 0.331 0.000 0.830 83 D CB -0.317 40.660 40.800 0.295 0.000 0.959 83 D HN 0.388 nan 8.370 nan 0.000 0.452 84 R N 0.257 120.839 120.500 0.138 0.000 2.115 84 R HA -0.019 4.321 4.340 0.000 0.000 0.226 84 R C 2.322 178.579 176.300 -0.071 0.000 1.100 84 R CA 0.550 56.684 56.100 0.056 0.000 0.980 84 R CB -0.142 30.201 30.300 0.071 0.000 0.875 84 R HN 0.195 nan 8.270 nan 0.000 0.445 85 I N -0.012 120.467 120.570 -0.152 0.000 2.193 85 I HA -0.226 3.944 4.170 0.000 0.000 0.240 85 I C 2.200 177.934 176.117 -0.639 0.000 1.084 85 I CA 0.911 61.932 61.300 -0.464 0.000 1.365 85 I CB -0.141 37.574 38.000 -0.476 0.000 1.064 85 I HN -0.032 nan 8.210 nan 0.000 0.410 86 V N 0.701 120.409 119.914 -0.344 0.000 2.515 86 V HA -0.246 3.874 4.120 0.000 0.000 0.250 86 V C 1.975 177.986 176.094 -0.139 0.000 1.058 86 V CA 1.745 63.865 62.300 -0.300 0.000 1.064 86 V CB -0.717 31.011 31.823 -0.158 0.000 0.675 86 V HN 0.369 nan 8.190 nan 0.000 0.461 87 D N 0.649 121.080 120.400 0.052 0.000 2.092 87 D HA -0.165 4.475 4.640 0.000 0.000 0.193 87 D C 2.459 178.766 176.300 0.012 0.000 0.994 87 D CA 1.942 56.004 54.000 0.103 0.000 0.828 87 D CB -0.450 40.434 40.800 0.140 0.000 0.963 87 D HN 0.567 nan 8.370 nan 0.000 0.450 88 S N -0.255 115.413 115.700 -0.054 0.000 2.383 88 S HA -0.230 4.240 4.470 0.000 0.000 0.229 88 S C 2.096 176.719 174.600 0.039 0.000 1.030 88 S CA 0.766 58.943 58.200 -0.037 0.000 1.002 88 S CB -0.688 62.454 63.200 -0.096 0.000 0.829 88 S HN 0.165 nan 8.310 nan 0.000 0.467 89 Y N 2.114 122.329 120.300 -0.142 0.000 2.114 89 Y HA 0.067 4.617 4.550 0.000 0.000 0.284 89 Y C 2.474 178.242 175.900 -0.220 0.000 1.143 89 Y CA 0.390 58.359 58.100 -0.220 0.000 1.135 89 Y CB -1.030 37.231 38.460 -0.332 0.000 0.980 89 Y HN 0.261 nan 8.280 nan 0.000 0.499 90 L N -1.031 120.173 121.223 -0.032 0.000 2.093 90 L HA -0.160 4.181 4.340 0.000 0.000 0.208 90 L C 2.605 179.452 176.870 -0.038 0.000 1.085 90 L CA 1.090 55.885 54.840 -0.075 0.000 0.755 90 L CB -1.006 41.019 42.059 -0.058 0.000 0.904 90 L HN 0.134 nan 8.230 nan 0.000 0.435 91 A N 0.158 122.976 122.820 -0.004 0.000 1.972 91 A HA -0.123 4.197 4.320 0.000 0.000 0.219 91 A C 2.038 179.615 177.584 -0.011 0.000 1.169 91 A CA 1.271 53.311 52.037 0.004 0.000 0.635 91 A CB -0.498 18.514 19.000 0.019 0.000 0.810 91 A HN 0.423 nan 8.150 nan 0.000 0.446 92 L N -0.590 120.621 121.223 -0.020 0.000 2.629 92 L HA 0.093 4.433 4.340 0.000 0.000 0.230 92 L C -0.104 176.709 176.870 -0.094 0.000 1.151 92 L CA -0.209 54.606 54.840 -0.041 0.000 0.924 92 L CB -0.355 41.688 42.059 -0.026 0.000 1.137 92 L HN 0.390 nan 8.230 nan 0.000 0.457 93 N N 0.911 119.545 118.700 -0.109 0.000 2.754 93 N HA -0.200 4.540 4.740 0.000 0.000 0.248 93 N C -0.382 174.977 175.510 -0.250 0.000 1.093 93 N CA 0.883 53.841 53.050 -0.154 0.000 0.699 93 N CB -1.192 37.221 38.487 -0.123 0.000 1.016 93 N HN 0.370 nan 8.380 nan 0.000 0.552 94 I N 0.152 120.538 120.570 -0.307 0.000 2.647 94 I HA 0.355 4.525 4.170 0.000 0.000 0.295 94 I C -0.473 175.293 176.117 -0.583 0.000 1.078 94 I CA -0.725 60.291 61.300 -0.472 0.000 1.048 94 I CB 1.439 39.154 38.000 -0.474 0.000 1.239 94 I HN -0.094 nan 8.210 nan 0.000 0.421 95 R N 7.123 127.135 120.500 -0.812 0.000 2.711 95 R HA 0.499 4.839 4.340 0.000 0.000 0.284 95 R C -2.689 173.079 176.300 -0.886 0.000 0.968 95 R CA -1.895 53.655 56.100 -0.915 0.000 0.924 95 R CB 1.602 31.311 30.300 -0.986 0.000 1.162 95 R HN 0.321 nan 8.270 nan 0.000 0.465 96 P HA 0.017 nan 4.420 nan 0.000 0.276 96 P C -0.720 176.244 177.300 -0.560 0.000 1.253 96 P CA 0.057 62.676 63.100 -0.803 0.000 0.766 96 P CB 0.170 31.278 31.700 -0.987 0.000 0.845 97 F N 5.044 124.743 119.950 -0.419 0.000 2.566 97 F HA 0.193 4.720 4.527 0.000 0.000 0.349 97 F C 0.731 176.309 175.800 -0.370 0.000 1.245 97 F CA -0.841 56.922 58.000 -0.395 0.000 1.169 97 F CB -0.183 38.608 39.000 -0.348 0.000 1.470 97 F HN 0.201 nan 8.300 nan 0.000 0.634 98 I N 3.803 124.199 120.570 -0.290 0.000 2.892 98 I HA -0.026 4.144 4.170 0.000 0.000 0.287 98 I C 0.102 176.159 176.117 -0.099 0.000 1.205 98 I CA 0.734 61.888 61.300 -0.244 0.000 1.409 98 I CB 0.587 38.391 38.000 -0.327 0.000 1.367 98 I HN 0.498 nan 8.210 nan 0.000 0.597 99 E N 5.870 125.997 120.200 -0.122 0.000 2.281 99 E HA 0.249 4.599 4.350 0.000 0.000 0.266 99 E C -1.491 175.105 176.600 -0.007 0.000 0.893 99 E CA -0.599 55.780 56.400 -0.036 0.000 0.798 99 E CB 0.834 30.545 29.700 0.017 0.000 1.245 99 E HN 0.359 nan 8.360 nan 0.000 0.410 100 F N 3.429 123.601 119.950 0.370 0.000 2.464 100 F HA 0.477 5.004 4.527 0.000 0.000 0.353 100 F C 1.020 177.102 175.800 0.469 0.000 1.191 100 F CA 0.223 58.478 58.000 0.425 0.000 1.147 100 F CB 1.043 40.346 39.000 0.506 0.000 1.294 100 F HN 0.517 nan 8.300 nan 0.000 0.583 101 G N 1.858 110.888 108.800 0.382 0.000 2.451 101 G HA2 0.405 4.365 3.960 0.000 0.000 0.292 101 G HA3 0.405 4.365 3.960 0.000 0.000 0.292 101 G C -1.214 173.693 174.900 0.012 0.000 1.427 101 G CA -0.838 44.293 45.100 0.052 0.000 0.792 101 G HN 0.195 nan 8.290 nan 0.000 0.498 102 F N -0.182 119.932 119.950 0.274 0.000 2.310 102 F HA 0.666 5.193 4.527 0.000 0.000 0.209 102 F C 1.357 177.514 175.800 0.595 0.000 0.781 102 F CA -0.446 57.623 58.000 0.115 0.000 1.090 102 F CB 0.305 39.319 39.000 0.023 0.000 2.167 102 F HN 0.035 nan 8.300 nan 0.000 0.662 103 M N 1.586 121.717 119.600 0.885 0.000 2.144 103 M HA 0.301 4.781 4.480 0.000 0.000 0.356 103 M C -2.496 174.086 176.300 0.470 0.000 1.217 103 M CA -2.627 53.076 55.300 0.672 0.000 1.087 103 M CB 0.475 33.380 32.600 0.509 0.000 1.609 103 M HN -0.035 nan 8.290 nan 0.000 0.467 104 P HA 0.080 nan 4.420 nan 0.000 0.264 104 P C 0.315 177.771 177.300 0.261 0.000 1.193 104 P CA 0.143 63.437 63.100 0.323 0.000 0.763 104 P CB 0.564 32.449 31.700 0.307 0.000 0.810 105 K N 3.291 123.838 120.400 0.245 0.000 2.052 105 K HA -0.256 4.064 4.320 0.000 0.000 0.215 105 K C 1.948 178.656 176.600 0.180 0.000 1.053 105 K CA 2.383 58.779 56.287 0.183 0.000 0.934 105 K CB -0.663 31.929 32.500 0.153 0.000 0.717 105 K HN 0.496 nan 8.250 nan 0.000 0.450 106 A N 0.387 123.355 122.820 0.247 0.000 2.125 106 A HA -0.099 4.221 4.320 0.000 0.000 0.219 106 A C 1.880 179.630 177.584 0.276 0.000 1.156 106 A CA 1.047 53.250 52.037 0.276 0.000 0.671 106 A CB -0.244 18.966 19.000 0.350 0.000 0.794 106 A HN 0.295 nan 8.150 nan 0.000 0.459 107 L N -1.500 119.812 121.223 0.149 0.000 2.590 107 L HA 0.289 4.630 4.340 0.000 0.000 0.227 107 L C 1.279 178.160 176.870 0.018 0.000 1.099 107 L CA 0.235 55.057 54.840 -0.030 0.000 0.872 107 L CB -0.231 41.603 42.059 -0.376 0.000 1.088 107 L HN 0.385 nan 8.230 nan 0.000 0.479 108 A N -0.011 122.851 122.820 0.070 0.000 2.540 108 A HA 0.088 4.408 4.320 0.000 0.000 0.239 108 A C 1.406 178.998 177.584 0.013 0.000 1.061 108 A CA 0.663 52.735 52.037 0.058 0.000 0.758 108 A CB 0.374 19.428 19.000 0.090 0.000 0.991 108 A HN 0.466 nan 8.150 nan 0.000 0.502 109 S N 1.782 117.465 115.700 -0.028 0.000 2.496 109 S HA 0.385 4.856 4.470 0.000 0.000 0.224 109 S C 0.856 175.434 174.600 -0.037 0.000 0.996 109 S CA 0.550 58.724 58.200 -0.042 0.000 0.927 109 S CB -0.189 62.962 63.200 -0.081 0.000 0.774 109 S HN 1.679 nan 8.310 nan 0.000 0.524 110 G N 0.731 109.512 108.800 -0.032 0.000 2.721 110 G HA2 0.465 4.425 3.960 0.000 0.000 0.296 110 G HA3 0.465 4.425 3.960 0.000 0.000 0.296 110 G C -0.867 174.021 174.900 -0.020 0.000 1.383 110 G CA 0.021 45.099 45.100 -0.037 0.000 0.788 110 G HN 0.151 nan 8.290 nan 0.000 0.500 111 D N -1.309 119.072 120.400 -0.031 0.000 2.379 111 D HA 0.009 4.649 4.640 0.000 0.000 0.208 111 D C 0.741 177.013 176.300 -0.046 0.000 1.065 111 D CA -0.037 53.947 54.000 -0.027 0.000 0.848 111 D CB 0.160 40.944 40.800 -0.027 0.000 0.949 111 D HN 0.406 nan 8.370 nan 0.000 0.509 112 Q N 1.157 120.919 119.800 -0.063 0.000 2.311 112 Q HA 0.215 4.555 4.340 0.000 0.000 0.272 112 Q C -0.259 175.675 176.000 -0.110 0.000 1.012 112 Q CA 0.291 56.036 55.803 -0.096 0.000 0.891 112 Q CB 0.603 29.274 28.738 -0.111 0.000 1.201 112 Q HN 0.320 nan 8.270 nan 0.000 0.391 113 T N -0.288 114.166 114.554 -0.168 0.000 2.907 113 T HA 0.701 5.051 4.350 0.000 0.000 0.290 113 T C -0.899 173.555 174.700 -0.409 0.000 1.066 113 T CA -0.835 61.116 62.100 -0.248 0.000 1.012 113 T CB 1.767 70.523 68.868 -0.186 0.000 1.184 113 T HN 0.391 nan 8.240 nan 0.000 0.522 114 V N 1.658 121.186 119.914 -0.643 0.000 2.876 114 V HA 0.824 4.944 4.120 0.000 0.000 0.312 114 V C -1.281 174.258 176.094 -0.924 0.000 1.085 114 V CA -0.863 60.866 62.300 -0.952 0.000 0.945 114 V CB 0.617 31.531 31.823 -1.514 0.000 1.017 114 V HN 1.101 nan 8.190 nan 0.000 0.428 115 F N 3.143 122.779 119.950 -0.523 0.000 2.183 115 F HA -0.254 4.273 4.527 0.000 0.000 0.318 115 F C 0.572 176.205 175.800 -0.278 0.000 1.269 115 F CA 0.701 58.422 58.000 -0.466 0.000 0.912 115 F CB -0.981 37.421 39.000 -0.997 0.000 4.135 115 F HN 0.792 nan 8.300 nan 0.000 0.137 116 Y N 2.384 122.705 120.300 0.034 0.000 2.165 116 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 116 Y C 2.041 178.015 175.900 0.124 0.000 1.155 116 Y CA 2.167 60.310 58.100 0.072 0.000 1.164 116 Y CB -0.378 38.156 38.460 0.123 0.000 0.978 116 Y HN 0.510 nan 8.280 nan 0.000 0.513 117 W N 0.828 122.182 121.300 0.090 0.000 2.937 117 W HA 0.166 4.826 4.660 0.000 0.000 0.245 117 W C -0.130 176.389 176.519 -0.001 0.000 1.306 117 W CA 0.684 57.998 57.345 -0.052 0.000 1.470 117 W CB -0.779 28.735 29.460 0.090 0.000 1.132 117 W HN 0.132 nan 8.180 nan 0.000 0.675 118 K N 0.520 120.829 120.400 -0.151 0.000 3.241 118 K HA -0.105 4.215 4.320 0.000 0.000 0.270 118 K C 0.541 177.076 176.600 -0.109 0.000 1.118 118 K CA 0.504 56.692 56.287 -0.165 0.000 0.792 118 K CB -1.831 30.630 32.500 -0.065 0.000 1.283 118 K HN 0.299 nan 8.250 nan 0.000 0.480 119 G N 1.351 109.929 108.800 -0.370 0.000 2.398 119 G HA2 0.004 3.964 3.960 0.000 0.000 0.246 119 G HA3 0.004 3.964 3.960 0.000 0.000 0.246 119 G C 0.004 174.802 174.900 -0.170 0.000 1.289 119 G CA -0.376 44.645 45.100 -0.132 0.000 0.869 119 G HN 0.363 nan 8.290 nan 0.000 0.543 120 N N 0.920 119.689 118.700 0.115 0.000 2.488 120 N HA 0.113 4.853 4.740 0.000 0.000 0.274 120 N C 0.841 176.518 175.510 0.280 0.000 1.111 120 N CA -0.320 52.808 53.050 0.130 0.000 0.974 120 N CB 1.634 40.237 38.487 0.193 0.000 1.089 120 N HN 0.325 nan 8.380 nan 0.000 0.465 121 V N 0.305 120.336 119.914 0.195 0.000 3.121 121 V HA 0.230 4.350 4.120 0.000 0.000 0.344 121 V C 0.661 176.980 176.094 0.374 0.000 1.390 121 V CA -0.422 62.159 62.300 0.469 0.000 1.177 121 V CB -0.548 31.372 31.823 0.162 0.000 1.163 121 V HN 0.644 nan 8.190 nan 0.000 0.484 122 T N -1.157 113.509 114.554 0.186 0.000 2.928 122 T HA 0.683 5.033 4.350 0.000 0.000 0.284 122 T C -2.764 171.874 174.700 -0.103 0.000 1.008 122 T CA -2.203 59.851 62.100 -0.078 0.000 1.057 122 T CB 1.652 70.473 68.868 -0.079 0.000 1.018 122 T HN 0.202 nan 8.240 nan 0.000 0.493 123 P HA 0.203 nan 4.420 nan 0.000 0.269 123 P C -2.361 174.784 177.300 -0.258 0.000 1.217 123 P CA -1.133 61.816 63.100 -0.251 0.000 0.783 123 P CB -0.499 31.046 31.700 -0.257 0.000 0.898 124 P HA -0.015 nan 4.420 nan 0.000 0.269 124 P C 0.401 177.536 177.300 -0.276 0.000 1.215 124 P CA 0.078 62.971 63.100 -0.346 0.000 0.780 124 P CB 0.614 32.044 31.700 -0.451 0.000 0.898 125 K N 0.181 120.507 120.400 -0.122 0.000 2.432 125 K HA 0.025 4.346 4.320 0.000 0.000 0.196 125 K C 0.062 176.652 176.600 -0.017 0.000 1.038 125 K CA 0.743 57.001 56.287 -0.049 0.000 0.986 125 K CB 0.086 32.584 32.500 -0.003 0.000 0.782 125 K HN 0.272 nan 8.250 nan 0.000 0.485 126 D N -0.603 119.769 120.400 -0.047 0.000 2.591 126 D HA 0.087 4.727 4.640 0.000 0.000 0.222 126 D C -0.546 175.771 176.300 0.029 0.000 1.360 126 D CA -0.638 53.388 54.000 0.044 0.000 0.967 126 D CB 0.633 41.479 40.800 0.077 0.000 1.456 126 D HN -0.041 nan 8.370 nan 0.000 0.588 127 Y N 2.093 122.452 120.300 0.098 0.000 2.439 127 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 127 Y C 2.147 178.152 175.900 0.174 0.000 1.130 127 Y CA 0.739 58.922 58.100 0.138 0.000 1.254 127 Y CB 0.141 38.650 38.460 0.082 0.000 1.000 127 Y HN 0.412 nan 8.280 nan 0.000 0.554 128 N N 0.314 119.165 118.700 0.252 0.000 2.142 128 N HA -0.153 4.587 4.740 0.000 0.000 0.186 128 N C 1.639 177.251 175.510 0.171 0.000 1.023 128 N CA 1.210 54.369 53.050 0.182 0.000 0.852 128 N CB -0.272 38.296 38.487 0.134 0.000 0.998 128 N HN 0.374 nan 8.380 nan 0.000 0.424 129 K N 0.512 121.014 120.400 0.171 0.000 2.032 129 K HA -0.150 4.170 4.320 0.000 0.000 0.209 129 K C 1.973 178.672 176.600 0.163 0.000 1.048 129 K CA 0.889 57.286 56.287 0.182 0.000 0.927 129 K CB -0.173 32.429 32.500 0.171 0.000 0.712 129 K HN 0.355 nan 8.250 nan 0.000 0.441 130 W N 2.534 123.809 121.300 -0.041 0.000 2.333 130 W HA -0.241 4.419 4.660 0.000 0.000 0.316 130 W C 1.922 178.418 176.519 -0.039 0.000 1.215 130 W CA 1.479 58.775 57.345 -0.082 0.000 1.278 130 W CB -0.423 28.948 29.460 -0.148 0.000 1.154 130 W HN 0.055 nan 8.180 nan 0.000 0.486 131 R N 0.692 121.247 120.500 0.091 0.000 2.115 131 R HA -0.245 4.095 4.340 0.000 0.000 0.239 131 R C 1.818 178.025 176.300 -0.155 0.000 1.133 131 R CA 2.664 58.742 56.100 -0.038 0.000 0.935 131 R CB -0.875 29.481 30.300 0.094 0.000 0.853 131 R HN 0.046 nan 8.270 nan 0.000 0.433 132 D N 0.785 121.161 120.400 -0.041 0.000 2.158 132 D HA -0.213 4.428 4.640 0.000 0.000 0.197 132 D C 1.900 178.102 176.300 -0.164 0.000 0.995 132 D CA 0.921 54.906 54.000 -0.025 0.000 0.846 132 D CB -0.325 40.562 40.800 0.146 0.000 0.941 132 D HN 0.283 nan 8.370 nan 0.000 0.456 133 L N 0.396 121.522 121.223 -0.163 0.000 1.990 133 L HA -0.210 4.130 4.340 0.000 0.000 0.213 133 L C 2.108 178.656 176.870 -0.538 0.000 1.072 133 L CA 1.194 55.839 54.840 -0.325 0.000 0.755 133 L CB -0.151 41.731 42.059 -0.295 0.000 0.889 133 L HN 0.005 nan 8.230 nan 0.000 0.432 134 I N -0.703 119.473 120.570 -0.657 0.000 2.142 134 I HA -0.240 3.930 4.170 0.000 0.000 0.240 134 I C 2.687 178.526 176.117 -0.463 0.000 1.078 134 I CA 1.122 61.990 61.300 -0.720 0.000 1.343 134 I CB -1.497 35.988 38.000 -0.859 0.000 1.046 134 I HN 0.079 nan 8.210 nan 0.000 0.405 135 V N 1.604 121.303 119.914 -0.359 0.000 2.278 135 V HA -0.356 3.764 4.120 0.000 0.000 0.251 135 V C 2.854 178.788 176.094 -0.266 0.000 1.062 135 V CA 2.217 64.365 62.300 -0.254 0.000 1.038 135 V CB -1.290 30.426 31.823 -0.178 0.000 0.646 135 V HN 0.512 nan 8.190 nan 0.000 0.447 136 A N -0.711 121.888 122.820 -0.368 0.000 1.883 136 A HA -0.186 4.134 4.320 0.000 0.000 0.217 136 A C 2.392 179.790 177.584 -0.311 0.000 1.186 136 A CA 2.330 54.117 52.037 -0.416 0.000 0.624 136 A CB -0.722 17.645 19.000 -1.054 0.000 0.822 136 A HN 0.349 nan 8.150 nan 0.000 0.444 137 V N -0.614 119.098 119.914 -0.337 0.000 2.323 137 V HA -0.187 3.933 4.120 0.000 0.000 0.244 137 V C 2.582 178.360 176.094 -0.527 0.000 1.041 137 V CA 1.893 63.975 62.300 -0.363 0.000 1.025 137 V CB -0.510 31.208 31.823 -0.175 0.000 0.656 137 V HN 0.370 nan 8.190 nan 0.000 0.451 138 V N -0.330 119.456 119.914 -0.214 0.000 2.427 138 V HA -0.203 3.917 4.120 0.000 0.000 0.248 138 V C 2.543 178.603 176.094 -0.057 0.000 1.051 138 V CA 2.153 64.455 62.300 0.004 0.000 1.048 138 V CB -0.566 31.237 31.823 -0.032 0.000 0.666 138 V HN 0.541 nan 8.190 nan 0.000 0.456 139 S N -0.927 114.686 115.700 -0.145 0.000 2.368 139 S HA -0.277 4.193 4.470 0.000 0.000 0.225 139 S C 1.929 176.427 174.600 -0.170 0.000 1.030 139 S CA 1.983 60.105 58.200 -0.130 0.000 0.999 139 S CB -0.456 62.667 63.200 -0.128 0.000 0.844 139 S HN 0.804 nan 8.310 nan 0.000 0.459 140 H N 0.779 119.602 119.070 -0.411 0.000 2.319 140 H HA -0.065 4.491 4.556 0.000 0.000 0.299 140 H C 1.735 176.900 175.328 -0.272 0.000 1.092 140 H CA 1.971 57.674 56.048 -0.576 0.000 1.302 140 H CB -0.453 28.501 29.762 -1.347 0.000 1.373 140 H HN 0.447 nan 8.280 nan 0.000 0.497 141 F N -0.014 119.952 119.950 0.027 0.000 2.043 141 F HA -0.261 4.266 4.527 0.000 0.000 0.297 141 F C 2.590 178.377 175.800 -0.022 0.000 1.121 141 F CA 1.052 59.170 58.000 0.198 0.000 1.199 141 F CB -0.353 38.843 39.000 0.327 0.000 0.968 141 F HN 0.162 nan 8.300 nan 0.000 0.478 142 I N 0.108 120.737 120.570 0.098 0.000 2.208 142 I HA -0.305 3.865 4.170 0.000 0.000 0.245 142 I C 2.224 178.274 176.117 -0.111 0.000 1.097 142 I CA 1.486 62.764 61.300 -0.037 0.000 1.363 142 I CB -0.490 37.481 38.000 -0.049 0.000 1.051 142 I HN 0.179 nan 8.210 nan 0.000 0.413 143 E N 0.290 120.375 120.200 -0.192 0.000 2.070 143 E HA -0.282 4.068 4.350 0.000 0.000 0.197 143 E C 2.327 178.729 176.600 -0.329 0.000 1.004 143 E CA 1.413 57.655 56.400 -0.264 0.000 0.805 143 E CB -0.084 29.408 29.700 -0.347 0.000 0.744 143 E HN 0.300 nan 8.360 nan 0.000 0.451 144 R N -1.166 119.040 120.500 -0.489 0.000 2.127 144 R HA -0.049 4.291 4.340 0.000 0.000 0.217 144 R C 1.056 176.955 176.300 -0.669 0.000 1.074 144 R CA 1.094 56.773 56.100 -0.701 0.000 0.991 144 R CB 0.232 29.878 30.300 -1.090 0.000 0.895 144 R HN 0.267 nan 8.270 nan 0.000 0.450 145 Y N -1.588 118.683 120.300 -0.049 0.000 2.423 145 Y HA 0.371 4.921 4.550 0.000 0.000 0.257 145 Y C 0.560 176.407 175.900 -0.088 0.000 1.087 145 Y CA -0.010 58.069 58.100 -0.034 0.000 1.258 145 Y CB 1.629 40.089 38.460 -0.000 0.000 1.237 145 Y HN 0.204 nan 8.280 nan 0.000 0.517 146 G N 0.920 109.720 108.800 -0.001 0.000 2.675 146 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 146 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 146 G C -0.000 174.854 174.900 -0.077 0.000 1.215 146 G CA -0.275 44.800 45.100 -0.042 0.000 0.777 146 G HN 0.144 nan 8.290 nan 0.000 0.638 147 I N 0.639 121.166 120.570 -0.070 0.000 2.286 147 I HA -0.031 4.139 4.170 0.000 0.000 0.248 147 I C 2.403 178.468 176.117 -0.086 0.000 1.115 147 I CA 2.388 63.643 61.300 -0.075 0.000 1.392 147 I CB -0.066 37.910 38.000 -0.040 0.000 1.065 147 I HN 0.651 nan 8.210 nan 0.000 0.418 148 E N 0.169 120.328 120.200 -0.067 0.000 2.110 148 E HA -0.274 4.076 4.350 0.000 0.000 0.193 148 E C 2.049 178.601 176.600 -0.080 0.000 0.988 148 E CA 1.360 57.725 56.400 -0.057 0.000 0.804 148 E CB -0.241 29.437 29.700 -0.038 0.000 0.745 148 E HN 0.569 nan 8.360 nan 0.000 0.458 149 E N 0.839 120.973 120.200 -0.111 0.000 2.072 149 E HA -0.087 4.263 4.350 0.000 0.000 0.190 149 E C 2.048 178.377 176.600 -0.451 0.000 0.982 149 E CA 0.819 57.131 56.400 -0.148 0.000 0.803 149 E CB -0.174 29.489 29.700 -0.061 0.000 0.755 149 E HN 0.006 nan 8.360 nan 0.000 0.453 150 V N 0.859 120.400 119.914 -0.621 0.000 2.667 150 V HA -0.106 4.014 4.120 0.000 0.000 0.252 150 V C 2.324 178.184 176.094 -0.390 0.000 1.065 150 V CA 1.730 63.409 62.300 -1.034 0.000 1.083 150 V CB -0.507 30.931 31.823 -0.642 0.000 0.692 150 V HN 0.202 nan 8.190 nan 0.000 0.468 151 R N 0.589 121.001 120.500 -0.146 0.000 2.193 151 R HA -0.128 4.212 4.340 0.000 0.000 0.229 151 R C 2.308 178.658 176.300 0.083 0.000 1.110 151 R CA 1.722 57.843 56.100 0.035 0.000 0.988 151 R CB -0.435 29.884 30.300 0.030 0.000 0.871 151 R HN 0.740 nan 8.270 nan 0.000 0.458 152 T N -2.722 111.863 114.554 0.052 0.000 3.113 152 T HA -0.015 4.335 4.350 0.000 0.000 0.256 152 T C 0.331 175.250 174.700 0.365 0.000 1.131 152 T CA -0.162 62.054 62.100 0.194 0.000 1.074 152 T CB 0.021 69.009 68.868 0.200 0.000 0.944 152 T HN 0.044 nan 8.240 nan 0.000 0.516 153 W N 1.081 122.377 121.300 -0.007 0.000 2.213 153 W HA 0.722 5.382 4.660 0.000 0.000 0.356 153 W C -0.038 176.197 176.519 -0.473 0.000 1.273 153 W CA -2.155 55.047 57.345 -0.239 0.000 1.391 153 W CB 0.022 29.210 29.460 -0.454 0.000 1.187 153 W HN 0.062 nan 8.180 nan 0.000 0.649 154 L N 0.765 121.580 121.223 -0.680 0.000 2.341 154 L HA 0.560 4.900 4.340 0.000 0.000 0.267 154 L C -1.097 175.252 176.870 -0.868 0.000 1.009 154 L CA -0.755 53.594 54.840 -0.819 0.000 0.819 154 L CB 1.528 42.524 42.059 -1.771 0.000 1.323 154 L HN 0.063 nan 8.230 nan 0.000 0.425 155 F N 0.511 120.533 119.950 0.120 0.000 2.577 155 F HA 0.372 4.900 4.527 0.000 0.000 0.344 155 F C 0.079 176.158 175.800 0.466 0.000 1.145 155 F CA -0.503 57.612 58.000 0.191 0.000 0.996 155 F CB 1.598 40.770 39.000 0.288 0.000 1.248 155 F HN 0.382 nan 8.300 nan 0.000 0.447 156 E N 2.381 122.928 120.200 0.577 0.000 2.266 156 E HA 0.588 4.938 4.350 0.000 0.000 0.277 156 E C -1.214 175.691 176.600 0.509 0.000 1.018 156 E CA -0.663 56.119 56.400 0.637 0.000 0.840 156 E CB 1.624 31.665 29.700 0.568 0.000 1.082 156 E HN 0.377 nan 8.360 nan 0.000 0.395 157 V N 6.505 126.778 119.914 0.598 0.000 2.333 157 V HA 0.217 4.337 4.120 0.000 0.000 0.274 157 V C 0.035 176.569 176.094 0.734 0.000 1.028 157 V CA -0.469 62.266 62.300 0.725 0.000 0.851 157 V CB -0.245 32.008 31.823 0.718 0.000 1.000 157 V HN 0.813 nan 8.190 nan 0.000 0.456 158 W N 3.803 125.330 121.300 0.378 0.000 3.078 158 W HA -0.246 4.414 4.660 0.000 0.000 0.302 158 W C -0.592 175.981 176.519 0.090 0.000 0.458 158 W CA 0.693 58.168 57.345 0.217 0.000 0.459 158 W CB -0.125 29.448 29.460 0.188 0.000 2.858 158 W HN 0.774 nan 8.180 nan 0.000 0.416 159 N N 0.616 119.100 118.700 -0.360 0.000 2.336 159 N HA 0.514 5.254 4.740 0.000 0.000 0.290 159 N C -0.310 175.119 175.510 -0.136 0.000 1.058 159 N CA 0.527 53.448 53.050 -0.215 0.000 0.865 159 N CB 1.528 39.870 38.487 -0.241 0.000 1.581 159 N HN 1.253 nan 8.380 nan 0.000 0.480 160 A N 3.290 126.029 122.820 -0.134 0.000 2.312 160 A HA -0.126 4.194 4.320 0.000 0.000 0.286 160 A C -1.584 176.008 177.584 0.014 0.000 1.425 160 A CA 0.601 52.557 52.037 -0.135 0.000 0.748 160 A CB -1.144 17.697 19.000 -0.265 0.000 1.126 160 A HN 0.736 nan 8.150 nan 0.000 0.368 161 P HA -0.116 nan 4.420 nan 0.000 0.225 161 P C 1.019 178.229 177.300 -0.150 0.000 1.156 161 P CA 1.159 64.229 63.100 -0.050 0.000 0.787 161 P CB -0.240 31.088 31.700 -0.619 0.000 0.802 162 N N 0.349 118.528 118.700 -0.868 0.000 2.567 162 N HA -0.037 4.703 4.740 0.000 0.000 0.195 162 N C 0.007 175.350 175.510 -0.277 0.000 1.242 162 N CA 0.354 52.791 53.050 -1.022 0.000 0.884 162 N CB -0.630 36.872 38.487 -1.641 0.000 1.007 162 N HN 0.235 nan 8.380 nan 0.000 0.450 163 L N 0.155 121.366 121.223 -0.021 0.000 2.362 163 L HA 0.302 4.642 4.340 0.000 0.000 0.275 163 L C 1.187 178.145 176.870 0.147 0.000 0.998 163 L CA -0.745 54.145 54.840 0.084 0.000 0.820 163 L CB 2.568 44.738 42.059 0.186 0.000 1.270 163 L HN -0.285 nan 8.230 nan 0.000 0.415 164 V N 2.533 122.476 119.914 0.049 0.000 2.568 164 V HA -0.250 3.870 4.120 0.000 0.000 0.253 164 V C 1.953 178.003 176.094 -0.073 0.000 1.072 164 V CA 1.765 64.067 62.300 0.004 0.000 1.084 164 V CB -0.493 31.313 31.823 -0.029 0.000 0.676 164 V HN 0.774 nan 8.190 nan 0.000 0.469 165 N N -0.817 117.770 118.700 -0.189 0.000 2.331 165 N HA -0.059 4.681 4.740 0.000 0.000 0.180 165 N C 1.509 176.666 175.510 -0.588 0.000 1.019 165 N CA 1.370 54.134 53.050 -0.477 0.000 0.881 165 N CB -0.066 37.937 38.487 -0.807 0.000 0.972 165 N HN 0.506 nan 8.380 nan 0.000 0.435 166 F N -1.646 118.284 119.950 -0.034 0.000 2.720 166 F HA 0.269 4.796 4.527 0.000 0.000 0.301 166 F C 0.440 176.617 175.800 0.628 0.000 1.103 166 F CA -0.357 57.690 58.000 0.078 0.000 1.291 166 F CB 0.941 40.008 39.000 0.111 0.000 1.086 166 F HN -0.003 nan 8.300 nan 0.000 0.592 167 W N 2.037 123.548 121.300 0.351 0.000 3.651 167 W HA 0.192 4.853 4.660 0.000 0.000 0.322 167 W C -1.065 175.518 176.519 0.107 0.000 1.132 167 W CA -1.286 56.246 57.345 0.312 0.000 1.277 167 W CB 0.781 30.441 29.460 0.333 0.000 1.249 167 W HN -0.377 nan 8.180 nan 0.000 0.448 168 K N 5.897 126.059 120.400 -0.396 0.000 2.441 168 K HA -0.156 4.164 4.320 0.000 0.000 0.273 168 K C 0.404 176.744 176.600 -0.434 0.000 1.090 168 K CA 1.801 57.834 56.287 -0.423 0.000 1.158 168 K CB 0.275 32.479 32.500 -0.492 0.000 0.847 168 K HN 0.531 nan 8.250 nan 0.000 0.483 169 D N 2.437 122.715 120.400 -0.203 0.000 3.041 169 D HA -0.239 4.401 4.640 0.000 0.000 0.220 169 D C 0.035 176.318 176.300 -0.028 0.000 1.157 169 D CA 1.162 55.090 54.000 -0.119 0.000 0.876 169 D CB -1.634 39.079 40.800 -0.145 0.000 1.107 169 D HN 0.884 nan 8.370 nan 0.000 0.422 170 A N -0.057 122.795 122.820 0.052 0.000 2.409 170 A HA -0.313 4.007 4.320 0.000 0.000 0.290 170 A C 0.535 178.364 177.584 0.409 0.000 1.440 170 A CA 1.174 53.390 52.037 0.299 0.000 0.775 170 A CB -1.244 17.893 19.000 0.229 0.000 1.069 170 A HN 0.431 nan 8.150 nan 0.000 0.389 171 N N 0.118 118.952 118.700 0.223 0.000 2.402 171 N HA 0.143 4.883 4.740 0.000 0.000 0.259 171 N C 0.959 176.634 175.510 0.276 0.000 1.167 171 N CA 0.435 53.569 53.050 0.138 0.000 0.949 171 N CB 0.729 39.160 38.487 -0.092 0.000 1.212 171 N HN 0.614 nan 8.380 nan 0.000 0.493 172 K N 2.716 123.068 120.400 -0.081 0.000 2.020 172 K HA -0.211 4.109 4.320 0.000 0.000 0.212 172 K C 1.279 177.353 176.600 -0.877 0.000 1.050 172 K CA 1.598 57.379 56.287 -0.844 0.000 0.929 172 K CB 0.162 31.935 32.500 -1.211 0.000 0.714 172 K HN 0.371 nan 8.250 nan 0.000 0.443 173 Q N 0.482 119.953 119.800 -0.549 0.000 2.124 173 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 173 Q C 1.776 177.649 176.000 -0.211 0.000 0.977 173 Q CA 1.656 57.205 55.803 -0.423 0.000 0.850 173 Q CB -0.100 28.527 28.738 -0.183 0.000 0.901 173 Q HN 0.332 nan 8.270 nan 0.000 0.429 174 E N -1.210 118.972 120.200 -0.029 0.000 2.107 174 E HA -0.161 4.189 4.350 0.000 0.000 0.191 174 E C 1.603 178.401 176.600 0.330 0.000 0.982 174 E CA 0.723 57.227 56.400 0.172 0.000 0.809 174 E CB -0.323 29.493 29.700 0.193 0.000 0.756 174 E HN 0.444 nan 8.360 nan 0.000 0.459 175 Y N 0.065 120.501 120.300 0.227 0.000 2.181 175 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 175 Y C 1.704 177.642 175.900 0.062 0.000 1.146 175 Y CA 1.875 59.922 58.100 -0.088 0.000 1.164 175 Y CB -0.495 37.912 38.460 -0.088 0.000 0.982 175 Y HN 0.109 nan 8.280 nan 0.000 0.515 176 F N 0.262 120.007 119.950 -0.343 0.000 2.171 176 F HA -0.241 4.286 4.527 0.000 0.000 0.300 176 F C 2.597 178.122 175.800 -0.459 0.000 1.090 176 F CA 1.152 58.740 58.000 -0.687 0.000 1.293 176 F CB -0.279 37.835 39.000 -1.477 0.000 1.013 176 F HN 0.026 nan 8.300 nan 0.000 0.486 177 K N 0.991 121.330 120.400 -0.102 0.000 2.026 177 K HA -0.216 4.104 4.320 0.000 0.000 0.208 177 K C 2.081 178.619 176.600 -0.103 0.000 1.048 177 K CA 1.176 57.404 56.287 -0.098 0.000 0.929 177 K CB -0.311 32.039 32.500 -0.251 0.000 0.713 177 K HN 0.193 nan 8.250 nan 0.000 0.439 178 L N 0.599 121.766 121.223 -0.093 0.000 2.083 178 L HA -0.180 4.160 4.340 0.000 0.000 0.209 178 L C 2.241 179.031 176.870 -0.132 0.000 1.083 178 L CA 1.509 56.285 54.840 -0.107 0.000 0.752 178 L CB -0.574 41.244 42.059 -0.402 0.000 0.899 178 L HN 0.248 nan 8.230 nan 0.000 0.433 179 Y N 0.565 120.639 120.300 -0.376 0.000 2.089 179 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 179 Y C 2.633 178.580 175.900 0.077 0.000 1.139 179 Y CA 2.291 60.285 58.100 -0.178 0.000 1.123 179 Y CB -0.396 37.991 38.460 -0.121 0.000 0.980 179 Y HN 0.400 nan 8.280 nan 0.000 0.493 180 E N -0.588 119.676 120.200 0.106 0.000 2.085 180 E HA -0.203 4.147 4.350 0.000 0.000 0.194 180 E C 2.077 178.664 176.600 -0.022 0.000 0.994 180 E CA 1.926 58.387 56.400 0.103 0.000 0.801 180 E CB -0.211 29.673 29.700 0.307 0.000 0.743 180 E HN 0.392 nan 8.360 nan 0.000 0.453 181 V N 0.477 120.413 119.914 0.037 0.000 2.427 181 V HA -0.216 3.904 4.120 0.000 0.000 0.248 181 V C 2.328 178.473 176.094 0.084 0.000 1.051 181 V CA 2.070 64.431 62.300 0.103 0.000 1.048 181 V CB -0.614 31.359 31.823 0.250 0.000 0.666 181 V HN 0.361 nan 8.190 nan 0.000 0.456 182 T N 0.444 115.048 114.554 0.082 0.000 2.737 182 T HA -0.092 4.258 4.350 0.000 0.000 0.265 182 T C 2.088 176.703 174.700 -0.142 0.000 1.038 182 T CA 1.594 63.716 62.100 0.037 0.000 1.144 182 T CB -0.384 68.593 68.868 0.181 0.000 0.866 182 T HN 0.547 nan 8.240 nan 0.000 0.434 183 A N 1.685 124.311 122.820 -0.324 0.000 1.898 183 A HA -0.068 4.252 4.320 0.000 0.000 0.216 183 A C 2.369 179.858 177.584 -0.159 0.000 1.181 183 A CA 1.201 53.051 52.037 -0.311 0.000 0.620 183 A CB -0.452 18.202 19.000 -0.577 0.000 0.819 183 A HN 0.356 nan 8.150 nan 0.000 0.442 184 R N -0.585 119.838 120.500 -0.129 0.000 2.096 184 R HA -0.082 4.258 4.340 0.000 0.000 0.235 184 R C 2.467 178.716 176.300 -0.085 0.000 1.127 184 R CA 1.123 57.175 56.100 -0.079 0.000 0.968 184 R CB -0.412 29.860 30.300 -0.047 0.000 0.861 184 R HN 0.530 nan 8.270 nan 0.000 0.440 185 A N 0.684 123.445 122.820 -0.099 0.000 1.873 185 A HA -0.112 4.208 4.320 0.000 0.000 0.215 185 A C 2.349 179.837 177.584 -0.159 0.000 1.186 185 A CA 1.335 53.294 52.037 -0.129 0.000 0.616 185 A CB -0.634 18.261 19.000 -0.176 0.000 0.823 185 A HN 0.092 nan 8.150 nan 0.000 0.442 186 V N 0.837 120.644 119.914 -0.178 0.000 2.219 186 V HA -0.298 3.822 4.120 0.000 0.000 0.248 186 V C 2.463 178.469 176.094 -0.146 0.000 1.053 186 V CA 2.325 64.510 62.300 -0.191 0.000 1.009 186 V CB -0.685 31.034 31.823 -0.174 0.000 0.636 186 V HN 0.449 nan 8.190 nan 0.000 0.445 187 K N 0.852 121.188 120.400 -0.107 0.000 2.281 187 K HA -0.112 4.208 4.320 0.000 0.000 0.203 187 K C 2.349 178.897 176.600 -0.087 0.000 1.046 187 K CA 1.597 57.830 56.287 -0.089 0.000 0.938 187 K CB -0.663 31.794 32.500 -0.073 0.000 0.737 187 K HN 0.726 nan 8.250 nan 0.000 0.458 188 S N -0.148 115.500 115.700 -0.086 0.000 2.436 188 S HA -0.039 4.431 4.470 0.000 0.000 0.228 188 S C 2.103 176.660 174.600 -0.072 0.000 1.014 188 S CA 0.610 58.767 58.200 -0.072 0.000 0.950 188 S CB -0.269 62.891 63.200 -0.066 0.000 0.784 188 S HN -0.018 nan 8.310 nan 0.000 0.504 189 V N 1.518 121.379 119.914 -0.088 0.000 2.346 189 V HA 0.151 4.272 4.120 0.000 0.000 0.244 189 V C 0.807 176.864 176.094 -0.061 0.000 1.037 189 V CA 1.454 63.706 62.300 -0.082 0.000 1.029 189 V CB -0.508 31.253 31.823 -0.104 0.000 0.663 189 V HN 0.659 nan 8.190 nan 0.000 0.454 190 D N -1.103 119.258 120.400 -0.065 0.000 2.871 190 D HA 0.147 4.787 4.640 0.000 0.000 0.209 190 D C -2.471 173.786 176.300 -0.071 0.000 1.292 190 D CA -1.036 52.942 54.000 -0.036 0.000 0.869 190 D CB 2.590 43.396 40.800 0.009 0.000 1.663 190 D HN -0.022 nan 8.370 nan 0.000 0.557 191 P HA -0.075 nan 4.420 nan 0.000 0.226 191 P C 0.847 177.962 177.300 -0.308 0.000 1.153 191 P CA 0.851 63.793 63.100 -0.264 0.000 0.777 191 P CB 0.216 31.697 31.700 -0.365 0.000 0.794 192 H N -0.920 118.167 119.070 0.028 0.000 2.548 192 H HA 0.203 4.759 4.556 0.000 0.000 0.265 192 H C 1.093 176.473 175.328 0.087 0.000 0.969 192 H CA -0.162 55.917 56.048 0.053 0.000 1.155 192 H CB -0.067 29.720 29.762 0.042 0.000 1.394 192 H HN 0.173 nan 8.280 nan 0.000 0.570 193 L N 2.551 123.863 121.223 0.148 0.000 2.525 193 L HA -0.043 4.297 4.340 0.000 0.000 0.278 193 L C 0.417 177.426 176.870 0.232 0.000 1.218 193 L CA 0.354 55.299 54.840 0.176 0.000 0.878 193 L CB 0.439 42.482 42.059 -0.026 0.000 1.127 193 L HN 0.006 nan 8.230 nan 0.000 0.492 194 Q N 3.674 123.722 119.800 0.414 0.000 2.398 194 Q HA 0.342 4.682 4.340 0.000 0.000 0.251 194 Q C -0.511 175.836 176.000 0.579 0.000 0.999 194 Q CA -0.193 55.862 55.803 0.420 0.000 0.874 194 Q CB 2.122 31.085 28.738 0.376 0.000 1.215 194 Q HN 0.429 nan 8.270 nan 0.000 0.470 195 V N 1.511 121.640 119.914 0.359 0.000 2.769 195 V HA 0.971 5.092 4.120 0.000 0.000 0.312 195 V C -0.225 175.825 176.094 -0.072 0.000 1.058 195 V CA -0.212 62.272 62.300 0.307 0.000 0.952 195 V CB 1.901 33.845 31.823 0.202 0.000 1.019 195 V HN 0.848 nan 8.190 nan 0.000 0.445 196 G N 2.337 110.990 108.800 -0.244 0.000 2.576 196 G HA2 0.775 4.735 3.960 0.000 0.000 0.290 196 G HA3 0.775 4.735 3.960 0.000 0.000 0.290 196 G C -0.613 174.206 174.900 -0.134 0.000 1.442 196 G CA 0.053 44.564 45.100 -0.982 0.000 0.792 196 G HN 1.523 nan 8.290 nan 0.000 0.491 197 G N -1.289 107.417 108.800 -0.155 0.000 2.341 197 G HA2 0.646 4.606 3.960 0.000 0.000 0.299 197 G HA3 0.646 4.606 3.960 0.000 0.000 0.299 197 G C -2.889 171.750 174.900 -0.435 0.000 1.274 197 G CA 0.002 44.986 45.100 -0.193 0.000 0.853 197 G HN 0.540 nan 8.290 nan 0.000 0.493 198 P HA 0.339 nan 4.420 nan 0.000 0.261 198 P C 0.759 177.804 177.300 -0.425 0.000 1.352 198 P CA 0.981 63.661 63.100 -0.701 0.000 0.891 198 P CB 0.872 32.152 31.700 -0.700 0.000 1.383 199 A N 0.435 123.084 122.820 -0.284 0.000 2.832 199 A HA -0.206 4.114 4.320 0.000 0.000 0.280 199 A C 0.522 177.823 177.584 -0.472 0.000 1.464 199 A CA 0.714 52.531 52.037 -0.366 0.000 0.804 199 A CB -2.684 16.203 19.000 -0.187 0.000 1.020 199 A HN 0.540 nan 8.150 nan 0.000 0.563 200 I N -3.166 117.165 120.570 -0.397 0.000 2.638 200 I HA 0.547 4.717 4.170 0.000 0.000 0.286 200 I C 0.999 177.016 176.117 -0.166 0.000 1.088 200 I CA -0.898 60.195 61.300 -0.345 0.000 1.397 200 I CB 1.044 38.822 38.000 -0.370 0.000 1.414 200 I HN 0.311 nan 8.210 nan 0.000 0.566 201 C N 4.553 123.831 119.300 -0.038 0.000 2.580 201 C HA 0.535 4.995 4.460 0.000 0.000 0.371 201 C C 1.390 176.380 174.990 -0.001 0.000 1.308 201 C CA 0.262 59.330 59.018 0.084 0.000 2.428 201 C CB 0.571 28.327 27.740 0.027 0.000 2.529 201 C HN 1.038 nan 8.230 nan 0.000 0.657 202 G N 0.212 109.059 108.800 0.078 0.000 2.683 202 G HA2 0.432 4.392 3.960 0.000 0.000 0.260 202 G HA3 0.432 4.392 3.960 0.000 0.000 0.260 202 G C 0.935 175.849 174.900 0.023 0.000 1.238 202 G CA 0.492 45.630 45.100 0.063 0.000 0.934 202 G HN 2.034 nan 8.290 nan 0.000 0.534 203 G N -2.179 106.645 108.800 0.040 0.000 2.137 203 G HA2 0.024 3.984 3.960 0.000 0.000 0.237 203 G HA3 0.024 3.984 3.960 0.000 0.000 0.237 203 G C 0.557 175.474 174.900 0.028 0.000 1.002 203 G CA 1.017 46.139 45.100 0.036 0.000 0.702 203 G HN 1.999 nan 8.290 nan 0.000 0.515 204 S N -0.976 114.741 115.700 0.027 0.000 2.663 204 S HA 0.231 4.701 4.470 0.000 0.000 0.215 204 S C 0.653 175.329 174.600 0.127 0.000 0.758 204 S CA 0.732 58.962 58.200 0.050 0.000 0.967 204 S CB -0.072 63.047 63.200 -0.134 0.000 1.586 204 S HN 0.107 nan 8.310 nan 0.000 0.506 205 D N 2.373 122.847 120.400 0.125 0.000 2.350 205 D HA -0.073 4.567 4.640 0.000 0.000 0.216 205 D C 2.139 178.566 176.300 0.212 0.000 0.968 205 D CA 0.815 54.903 54.000 0.147 0.000 0.894 205 D CB 0.074 40.936 40.800 0.104 0.000 0.909 205 D HN 0.838 nan 8.370 nan 0.000 0.520 206 E N 0.048 120.389 120.200 0.235 0.000 2.267 206 E HA -0.212 4.138 4.350 0.000 0.000 0.197 206 E C 1.550 178.338 176.600 0.314 0.000 0.998 206 E CA 0.619 57.157 56.400 0.231 0.000 0.830 206 E CB -0.722 29.090 29.700 0.187 0.000 0.751 206 E HN 0.370 nan 8.360 nan 0.000 0.491 207 W N 1.077 122.457 121.300 0.135 0.000 2.425 207 W HA 0.111 4.771 4.660 0.000 0.000 0.277 207 W C 2.298 178.961 176.519 0.240 0.000 1.231 207 W CA 0.583 58.047 57.345 0.198 0.000 1.248 207 W CB -0.307 29.214 29.460 0.101 0.000 1.117 207 W HN 0.041 nan 8.180 nan 0.000 0.568 208 I N -0.892 119.911 120.570 0.389 0.000 2.286 208 I HA -0.266 3.904 4.170 0.000 0.000 0.245 208 I C 2.333 178.629 176.117 0.298 0.000 1.104 208 I CA 1.385 62.876 61.300 0.317 0.000 1.397 208 I CB -0.762 37.361 38.000 0.206 0.000 1.072 208 I HN -0.194 nan 8.210 nan 0.000 0.417 209 T N 0.216 114.912 114.554 0.236 0.000 2.665 209 T HA -0.217 4.133 4.350 0.000 0.000 0.268 209 T C 1.510 176.334 174.700 0.208 0.000 1.035 209 T CA 1.797 64.008 62.100 0.186 0.000 1.151 209 T CB -0.278 68.671 68.868 0.136 0.000 0.862 209 T HN 0.298 nan 8.240 nan 0.000 0.438 210 D N 0.038 120.589 120.400 0.252 0.000 2.183 210 D HA 0.009 4.649 4.640 0.000 0.000 0.203 210 D C 1.703 178.119 176.300 0.194 0.000 0.969 210 D CA 0.465 54.633 54.000 0.280 0.000 0.842 210 D CB -0.347 40.650 40.800 0.327 0.000 0.957 210 D HN 0.305 nan 8.370 nan 0.000 0.484 211 F N 1.491 121.431 119.950 -0.017 0.000 2.075 211 F HA -0.080 4.447 4.527 0.000 0.000 0.297 211 F C 2.034 177.717 175.800 -0.195 0.000 1.113 211 F CA 1.157 58.919 58.000 -0.397 0.000 1.218 211 F CB -0.437 38.514 39.000 -0.082 0.000 0.984 211 F HN -0.139 nan 8.300 nan 0.000 0.472 212 L N -0.723 120.455 121.223 -0.074 0.000 2.291 212 L HA -0.185 4.155 4.340 0.000 0.000 0.214 212 L C 2.581 179.524 176.870 0.122 0.000 1.120 212 L CA 1.139 55.945 54.840 -0.058 0.000 0.799 212 L CB -0.956 41.200 42.059 0.161 0.000 0.925 212 L HN 0.330 nan 8.230 nan 0.000 0.446 213 H N -0.276 118.798 119.070 0.005 0.000 2.372 213 H HA -0.177 4.379 4.556 0.000 0.000 0.301 213 H C 2.210 177.513 175.328 -0.042 0.000 1.065 213 H CA 1.475 57.525 56.048 0.003 0.000 1.364 213 H CB 0.178 29.960 29.762 0.033 0.000 1.406 213 H HN 0.310 nan 8.280 nan 0.000 0.521 214 F N 1.183 121.001 119.950 -0.219 0.000 2.095 214 F HA -0.249 4.278 4.527 0.000 0.000 0.298 214 F C 2.517 178.128 175.800 -0.315 0.000 1.104 214 F CA 1.737 59.545 58.000 -0.321 0.000 1.232 214 F CB -0.785 37.815 39.000 -0.667 0.000 0.987 214 F HN 0.170 nan 8.300 nan 0.000 0.475 215 C N 0.560 119.680 119.300 -0.301 0.000 2.457 215 C HA 0.038 4.498 4.460 0.000 0.000 0.278 215 C C 3.157 178.100 174.990 -0.079 0.000 1.309 215 C CA 0.886 59.741 59.018 -0.272 0.000 1.735 215 C CB -1.763 25.718 27.740 -0.433 0.000 1.992 215 C HN 0.668 nan 8.230 nan 0.000 0.493 216 A N 0.557 123.394 122.820 0.029 0.000 1.858 216 A HA -0.240 4.080 4.320 0.000 0.000 0.216 216 A C 2.089 179.507 177.584 -0.278 0.000 1.190 216 A CA 1.990 53.941 52.037 -0.144 0.000 0.617 216 A CB -0.701 18.116 19.000 -0.304 0.000 0.827 216 A HN 0.675 nan 8.150 nan 0.000 0.443 217 E N -0.557 119.400 120.200 -0.404 0.000 2.106 217 E HA -0.123 4.227 4.350 0.000 0.000 0.192 217 E C 1.793 178.193 176.600 -0.334 0.000 0.984 217 E CA 0.912 57.074 56.400 -0.397 0.000 0.806 217 E CB -0.011 29.394 29.700 -0.491 0.000 0.750 217 E HN 0.537 nan 8.360 nan 0.000 0.458 218 R N -0.119 120.119 120.500 -0.437 0.000 2.427 218 R HA 0.234 4.574 4.340 0.000 0.000 0.262 218 R C -0.291 175.838 176.300 -0.285 0.000 0.943 218 R CA -0.111 55.740 56.100 -0.415 0.000 1.081 218 R CB 0.325 30.204 30.300 -0.701 0.000 1.166 218 R HN 0.062 nan 8.270 nan 0.000 0.534 219 R N 0.036 120.408 120.500 -0.214 0.000 3.333 219 R HA -0.133 4.207 4.340 0.000 0.000 0.256 219 R C -0.758 175.492 176.300 -0.083 0.000 1.010 219 R CA 0.458 56.491 56.100 -0.111 0.000 0.680 219 R CB -2.348 27.894 30.300 -0.097 0.000 1.102 219 R HN -0.001 nan 8.270 nan 0.000 0.440 220 V N 1.067 120.926 119.914 -0.093 0.000 2.481 220 V HA 0.275 4.395 4.120 0.000 0.000 0.286 220 V C -1.630 174.479 176.094 0.025 0.000 1.042 220 V CA -1.922 60.361 62.300 -0.028 0.000 0.928 220 V CB 1.695 33.533 31.823 0.025 0.000 0.986 220 V HN 0.058 nan 8.190 nan 0.000 0.462 221 P HA 0.303 nan 4.420 nan 0.000 0.271 221 P C -1.094 176.238 177.300 0.053 0.000 1.220 221 P CA 0.002 63.118 63.100 0.027 0.000 0.768 221 P CB 0.658 32.364 31.700 0.010 0.000 0.848 222 V N 1.938 121.783 119.914 -0.115 0.000 2.668 222 V HA 0.343 4.463 4.120 0.000 0.000 0.304 222 V C -0.027 175.957 176.094 -0.182 0.000 1.071 222 V CA -0.428 61.744 62.300 -0.213 0.000 0.894 222 V CB 2.310 33.738 31.823 -0.660 0.000 1.008 222 V HN 0.414 nan 8.190 nan 0.000 0.425 223 D N 2.587 122.953 120.400 -0.057 0.000 2.449 223 D HA 0.248 4.888 4.640 0.000 0.000 0.210 223 D C -0.122 176.315 176.300 0.228 0.000 1.094 223 D CA 0.908 54.968 54.000 0.099 0.000 0.846 223 D CB 1.453 42.381 40.800 0.214 0.000 1.003 223 D HN 0.592 nan 8.370 nan 0.000 0.504 224 F N -0.937 119.081 119.950 0.113 0.000 2.678 224 F HA 0.521 5.048 4.527 0.000 0.000 0.308 224 F C -1.458 174.430 175.800 0.148 0.000 1.118 224 F CA -1.388 56.690 58.000 0.130 0.000 0.959 224 F CB 0.781 39.944 39.000 0.271 0.000 1.305 224 F HN -0.398 nan 8.300 nan 0.000 0.443 225 V N 2.447 122.541 119.914 0.301 0.000 2.539 225 V HA 0.744 4.864 4.120 0.000 0.000 0.292 225 V C -0.145 176.167 176.094 0.362 0.000 1.045 225 V CA 0.016 62.457 62.300 0.235 0.000 0.945 225 V CB 1.464 33.374 31.823 0.144 0.000 0.993 225 V HN 1.059 nan 8.190 nan 0.000 0.464 226 S N 5.719 121.572 115.700 0.254 0.000 2.570 226 S HA 0.891 5.361 4.470 0.000 0.000 0.286 226 S C -0.909 173.660 174.600 -0.053 0.000 1.099 226 S CA -0.832 57.487 58.200 0.200 0.000 0.913 226 S CB 2.674 66.106 63.200 0.387 0.000 1.085 226 S HN 0.723 nan 8.310 nan 0.000 0.480 227 R N 0.961 121.366 120.500 -0.158 0.000 2.664 227 R HA 0.309 4.649 4.340 0.000 0.000 0.266 227 R C -1.922 174.233 176.300 -0.242 0.000 1.046 227 R CA -0.381 55.598 56.100 -0.202 0.000 0.885 227 R CB 1.402 31.657 30.300 -0.075 0.000 1.254 227 R HN 0.958 nan 8.270 nan 0.000 0.465 228 H N 0.281 119.313 119.070 -0.063 0.000 2.502 228 H HA 0.724 5.280 4.556 0.000 0.000 0.338 228 H C -0.606 174.736 175.328 0.024 0.000 1.155 228 H CA -0.484 55.531 56.048 -0.057 0.000 1.237 228 H CB 2.068 31.812 29.762 -0.030 0.000 1.534 228 H HN 0.639 nan 8.280 nan 0.000 0.523 229 A N 2.964 125.858 122.820 0.124 0.000 2.375 229 A HA 0.608 4.928 4.320 0.000 0.000 0.295 229 A C -1.695 175.827 177.584 -0.104 0.000 1.066 229 A CA -0.479 51.651 52.037 0.155 0.000 0.722 229 A CB 0.856 20.084 19.000 0.379 0.000 1.206 229 A HN 0.577 nan 8.150 nan 0.000 0.435 230 Y N -0.067 120.366 120.300 0.222 0.000 2.638 230 Y HA 0.576 5.126 4.550 0.000 0.000 0.339 230 Y C 1.289 177.307 175.900 0.196 0.000 1.084 230 Y CA 0.104 58.338 58.100 0.223 0.000 1.068 230 Y CB 2.655 41.285 38.460 0.283 0.000 1.294 230 Y HN 0.671 nan 8.280 nan 0.000 0.480 231 T N -4.039 110.718 114.554 0.338 0.000 3.058 231 T HA 0.141 4.491 4.350 0.000 0.000 0.278 231 T C 0.051 174.849 174.700 0.164 0.000 0.974 231 T CA -0.034 62.204 62.100 0.229 0.000 0.893 231 T CB -0.303 68.707 68.868 0.238 0.000 1.138 231 T HN 0.465 nan 8.240 nan 0.000 0.529 232 S N 1.632 117.412 115.700 0.133 0.000 2.548 232 S HA 0.464 4.934 4.470 0.000 0.000 0.277 232 S C -0.072 174.570 174.600 0.069 0.000 1.315 232 S CA -0.829 57.363 58.200 -0.013 0.000 1.050 232 S CB 1.051 64.089 63.200 -0.270 0.000 0.918 232 S HN 0.392 nan 8.310 nan 0.000 0.497 233 K N 1.422 121.860 120.400 0.064 0.000 2.120 233 K HA 0.519 4.839 4.320 0.000 0.000 0.245 233 K C 0.606 177.276 176.600 0.116 0.000 1.024 233 K CA -0.263 56.094 56.287 0.117 0.000 0.906 233 K CB 0.305 32.858 32.500 0.088 0.000 1.051 233 K HN 0.848 nan 8.250 nan 0.000 0.491 234 A N 2.671 125.599 122.820 0.180 0.000 2.561 234 A HA 0.098 4.419 4.320 0.000 0.000 0.234 234 A C -2.011 175.623 177.584 0.083 0.000 1.055 234 A CA -0.877 51.263 52.037 0.171 0.000 0.756 234 A CB -0.759 18.318 19.000 0.128 0.000 0.986 234 A HN 0.416 nan 8.150 nan 0.000 0.505 235 P HA 0.054 nan 4.420 nan 0.000 0.266 235 P C -0.200 177.102 177.300 0.004 0.000 1.193 235 P CA 0.619 63.670 63.100 -0.081 0.000 0.770 235 P CB 0.191 31.689 31.700 -0.337 0.000 0.836 236 H N -0.423 118.640 119.070 -0.010 0.000 2.874 236 H HA 0.424 4.980 4.556 0.000 0.000 0.264 236 H C 0.433 175.778 175.328 0.027 0.000 1.007 236 H CA -0.259 55.792 56.048 0.005 0.000 1.207 236 H CB 0.617 30.384 29.762 0.009 0.000 1.487 236 H HN 0.200 nan 8.280 nan 0.000 0.505 237 K N 0.861 121.126 120.400 -0.225 0.000 2.502 237 K HA 0.385 4.705 4.320 0.000 0.000 0.257 237 K C -1.525 175.086 176.600 0.018 0.000 0.938 237 K CA -0.839 55.426 56.287 -0.036 0.000 0.819 237 K CB 2.301 34.815 32.500 0.023 0.000 1.333 237 K HN 0.103 nan 8.250 nan 0.000 0.434 238 K N 1.282 121.718 120.400 0.060 0.000 2.318 238 K HA 0.362 4.682 4.320 0.000 0.000 0.249 238 K C -0.302 176.402 176.600 0.174 0.000 0.942 238 K CA -0.749 55.605 56.287 0.112 0.000 0.808 238 K CB 2.107 34.636 32.500 0.050 0.000 1.189 238 K HN 0.800 nan 8.250 nan 0.000 0.428 239 T N -2.005 112.654 114.554 0.175 0.000 2.804 239 T HA 0.307 4.657 4.350 0.000 0.000 0.272 239 T C 1.022 175.773 174.700 0.085 0.000 0.986 239 T CA -0.795 61.389 62.100 0.140 0.000 0.999 239 T CB 0.224 69.156 68.868 0.106 0.000 1.307 239 T HN 0.540 nan 8.240 nan 0.000 0.586 240 F N 0.324 120.284 119.950 0.017 0.000 2.641 240 F HA 0.237 4.764 4.527 0.000 0.000 0.298 240 F C 1.486 177.254 175.800 -0.053 0.000 1.146 240 F CA 0.971 58.970 58.000 -0.002 0.000 1.464 240 F CB -0.433 38.561 39.000 -0.010 0.000 1.101 240 F HN 0.821 nan 8.300 nan 0.000 0.585 241 E N -1.546 118.217 120.200 -0.727 0.000 2.653 241 E HA 0.150 4.500 4.350 0.000 0.000 0.218 241 E C -0.572 175.686 176.600 -0.569 0.000 0.911 241 E CA -0.344 55.572 56.400 -0.808 0.000 1.355 241 E CB -0.296 28.550 29.700 -1.424 0.000 1.314 241 E HN 0.487 nan 8.360 nan 0.000 0.686 242 Y N 0.113 120.243 120.300 -0.282 0.000 2.524 242 Y HA 0.492 5.042 4.550 0.000 0.000 0.344 242 Y C -0.683 175.160 175.900 -0.094 0.000 1.012 242 Y CA -1.279 56.621 58.100 -0.334 0.000 1.068 242 Y CB 1.919 39.999 38.460 -0.633 0.000 1.249 242 Y HN -0.083 nan 8.280 nan 0.000 0.468 243 Y N 1.382 121.562 120.300 -0.201 0.000 2.364 243 Y HA 0.374 4.924 4.550 0.000 0.000 0.340 243 Y C -1.073 174.619 175.900 -0.347 0.000 0.975 243 Y CA -1.145 56.841 58.100 -0.190 0.000 1.089 243 Y CB 1.604 39.999 38.460 -0.108 0.000 1.192 243 Y HN 0.512 nan 8.280 nan 0.000 0.454 244 Y N 2.266 122.511 120.300 -0.090 0.000 2.377 244 Y HA 0.412 4.962 4.550 0.000 0.000 0.339 244 Y C -0.342 175.342 175.900 -0.361 0.000 1.011 244 Y CA -0.709 57.237 58.100 -0.256 0.000 1.093 244 Y CB 1.961 40.204 38.460 -0.362 0.000 1.201 244 Y HN 0.479 nan 8.280 nan 0.000 0.455 245 Q N 1.992 121.825 119.800 0.055 0.000 2.309 245 Q HA 0.263 4.603 4.340 0.000 0.000 0.273 245 Q C -1.233 174.897 176.000 0.217 0.000 1.040 245 Q CA -0.986 54.908 55.803 0.152 0.000 0.834 245 Q CB 2.830 31.532 28.738 -0.061 0.000 1.345 245 Q HN 0.641 nan 8.270 nan 0.000 0.414 246 E N 1.443 121.767 120.200 0.207 0.000 2.409 246 E HA 0.308 4.659 4.350 0.000 0.000 0.257 246 E C -0.788 175.828 176.600 0.027 0.000 1.150 246 E CA 0.094 56.524 56.400 0.050 0.000 0.942 246 E CB 0.734 30.411 29.700 -0.038 0.000 0.979 246 E HN 0.321 nan 8.360 nan 0.000 0.447 247 L N 2.144 123.385 121.223 0.030 0.000 2.439 247 L HA 0.254 4.594 4.340 0.000 0.000 0.270 247 L C -0.264 176.673 176.870 0.112 0.000 0.972 247 L CA -0.923 53.945 54.840 0.047 0.000 0.836 247 L CB 1.722 43.781 42.059 0.001 0.000 1.255 247 L HN 0.387 nan 8.230 nan 0.000 0.404 248 E N 3.824 124.101 120.200 0.129 0.000 2.436 248 E HA 0.115 4.466 4.350 0.000 0.000 0.262 248 E C -2.207 174.536 176.600 0.240 0.000 1.063 248 E CA -1.275 55.212 56.400 0.144 0.000 0.944 248 E CB 0.208 29.983 29.700 0.125 0.000 0.950 248 E HN 0.268 nan 8.360 nan 0.000 0.444 249 P HA 0.122 nan 4.420 nan 0.000 0.275 249 P C -2.133 175.132 177.300 -0.058 0.000 1.266 249 P CA -1.399 61.754 63.100 0.089 0.000 0.793 249 P CB -0.099 31.609 31.700 0.013 0.000 1.074 250 P HA -0.123 nan 4.420 nan 0.000 0.219 250 P C 1.493 178.665 177.300 -0.214 0.000 1.146 250 P CA 1.364 64.166 63.100 -0.497 0.000 0.808 250 P CB -0.104 31.201 31.700 -0.659 0.000 0.779 251 E N -0.206 119.909 120.200 -0.142 0.000 2.153 251 E HA -0.230 4.120 4.350 0.000 0.000 0.194 251 E C 1.663 178.199 176.600 -0.107 0.000 0.988 251 E CA 1.276 57.613 56.400 -0.105 0.000 0.811 251 E CB -0.538 29.125 29.700 -0.061 0.000 0.746 251 E HN 0.308 nan 8.360 nan 0.000 0.466 252 D N 0.082 120.445 120.400 -0.061 0.000 2.123 252 D HA -0.171 4.469 4.640 0.000 0.000 0.196 252 D C 2.122 178.378 176.300 -0.074 0.000 0.992 252 D CA 1.266 55.247 54.000 -0.032 0.000 0.833 252 D CB 0.003 40.826 40.800 0.039 0.000 0.954 252 D HN 0.082 nan 8.370 nan 0.000 0.455 253 M N -0.440 119.091 119.600 -0.115 0.000 2.132 253 M HA -0.069 4.411 4.480 0.000 0.000 0.263 253 M C 1.850 177.794 176.300 -0.593 0.000 1.065 253 M CA 1.116 56.255 55.300 -0.268 0.000 1.122 253 M CB 0.029 32.476 32.600 -0.254 0.000 1.365 253 M HN 0.130 nan 8.290 nan 0.000 0.411 254 L N -0.238 120.669 121.223 -0.526 0.000 2.083 254 L HA -0.198 4.142 4.340 0.000 0.000 0.209 254 L C 2.296 178.917 176.870 -0.415 0.000 1.083 254 L CA 1.114 55.639 54.840 -0.525 0.000 0.752 254 L CB -0.617 41.294 42.059 -0.246 0.000 0.899 254 L HN 0.295 nan 8.230 nan 0.000 0.433 255 E N 0.029 120.061 120.200 -0.281 0.000 2.152 255 E HA -0.199 4.151 4.350 0.000 0.000 0.192 255 E C 2.192 178.710 176.600 -0.138 0.000 0.983 255 E CA 1.043 57.313 56.400 -0.216 0.000 0.818 255 E CB 0.052 29.676 29.700 -0.126 0.000 0.758 255 E HN 0.379 nan 8.360 nan 0.000 0.467 256 Q N -0.999 118.750 119.800 -0.085 0.000 2.050 256 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 256 Q C 1.739 177.829 176.000 0.149 0.000 0.980 256 Q CA 1.371 57.199 55.803 0.042 0.000 0.840 256 Q CB -0.189 28.604 28.738 0.092 0.000 0.898 256 Q HN 0.319 nan 8.270 nan 0.000 0.424 257 F N 0.990 120.850 119.950 -0.148 0.000 2.134 257 F HA -0.164 4.363 4.527 0.000 0.000 0.299 257 F C 2.277 177.964 175.800 -0.189 0.000 1.097 257 F CA 1.214 59.127 58.000 -0.144 0.000 1.264 257 F CB -0.640 38.283 39.000 -0.129 0.000 1.001 257 F HN 0.046 nan 8.300 nan 0.000 0.479 258 K N -0.425 119.843 120.400 -0.219 0.000 2.116 258 K HA -0.097 4.223 4.320 0.000 0.000 0.203 258 K C 1.984 178.514 176.600 -0.116 0.000 1.052 258 K CA 1.478 57.545 56.287 -0.366 0.000 0.952 258 K CB -0.128 31.922 32.500 -0.751 0.000 0.729 258 K HN 0.099 nan 8.250 nan 0.000 0.446 259 T N 0.632 115.141 114.554 -0.075 0.000 2.708 259 T HA -0.101 4.249 4.350 0.000 0.000 0.266 259 T C 1.762 176.474 174.700 0.020 0.000 1.037 259 T CA 1.479 63.569 62.100 -0.017 0.000 1.146 259 T CB -0.068 68.798 68.868 -0.005 0.000 0.865 259 T HN -0.002 nan 8.240 nan 0.000 0.435 260 V N 1.583 121.518 119.914 0.036 0.000 2.515 260 V HA -0.100 4.020 4.120 0.000 0.000 0.250 260 V C 2.558 178.680 176.094 0.046 0.000 1.058 260 V CA 1.441 63.770 62.300 0.048 0.000 1.064 260 V CB -0.560 31.290 31.823 0.046 0.000 0.675 260 V HN 0.241 nan 8.190 nan 0.000 0.461 261 R N 1.274 121.800 120.500 0.043 0.000 2.096 261 R HA -0.067 4.273 4.340 0.000 0.000 0.235 261 R C 2.102 178.438 176.300 0.058 0.000 1.127 261 R CA 1.844 57.979 56.100 0.059 0.000 0.968 261 R CB -0.840 29.520 30.300 0.099 0.000 0.861 261 R HN 0.435 nan 8.270 nan 0.000 0.440 262 A N 0.418 123.265 122.820 0.045 0.000 1.873 262 A HA -0.052 4.268 4.320 0.000 0.000 0.215 262 A C 2.247 179.858 177.584 0.046 0.000 1.186 262 A CA 1.359 53.421 52.037 0.042 0.000 0.616 262 A CB -0.629 18.388 19.000 0.028 0.000 0.823 262 A HN 0.347 nan 8.150 nan 0.000 0.442 263 L N -0.567 120.687 121.223 0.053 0.000 2.127 263 L HA -0.197 4.143 4.340 0.000 0.000 0.211 263 L C 2.422 179.336 176.870 0.074 0.000 1.089 263 L CA 1.164 56.043 54.840 0.065 0.000 0.757 263 L CB -0.471 41.637 42.059 0.081 0.000 0.899 263 L HN 0.402 nan 8.230 nan 0.000 0.434 264 I N -0.910 119.704 120.570 0.074 0.000 2.286 264 I HA -0.241 3.929 4.170 0.000 0.000 0.245 264 I C 2.711 178.863 176.117 0.059 0.000 1.104 264 I CA 1.029 62.378 61.300 0.081 0.000 1.397 264 I CB -0.267 37.780 38.000 0.078 0.000 1.072 264 I HN 0.165 nan 8.210 nan 0.000 0.417 265 R N 0.451 120.978 120.500 0.044 0.000 2.120 265 R HA -0.164 4.176 4.340 0.000 0.000 0.234 265 R C 1.989 178.290 176.300 0.002 0.000 1.123 265 R CA 1.141 57.251 56.100 0.016 0.000 0.975 265 R CB -0.257 30.064 30.300 0.035 0.000 0.866 265 R HN 0.472 nan 8.270 nan 0.000 0.446 266 Q N 0.478 120.291 119.800 0.022 0.000 2.482 266 Q HA -0.009 4.331 4.340 0.000 0.000 0.209 266 Q C 0.430 176.442 176.000 0.020 0.000 0.961 266 Q CA 0.307 56.120 55.803 0.018 0.000 0.945 266 Q CB 0.462 29.217 28.738 0.027 0.000 1.012 266 Q HN 0.203 nan 8.270 nan 0.000 0.515 267 S N -1.029 114.691 115.700 0.033 0.000 2.730 267 S HA 0.323 4.793 4.470 0.000 0.000 0.284 267 S C -2.080 172.523 174.600 0.004 0.000 1.153 267 S CA -1.460 56.775 58.200 0.059 0.000 0.995 267 S CB 0.991 64.268 63.200 0.129 0.000 1.058 267 S HN -0.195 nan 8.310 nan 0.000 0.552 268 P HA 0.072 nan 4.420 nan 0.000 0.223 268 P C -0.473 176.567 177.300 -0.435 0.000 1.144 268 P CA 1.040 63.995 63.100 -0.241 0.000 0.783 268 P CB -0.202 31.300 31.700 -0.330 0.000 0.771 269 F N -0.495 119.415 119.950 -0.067 0.000 2.449 269 F HA 0.323 4.850 4.527 0.000 0.000 0.344 269 F C -1.521 174.219 175.800 -0.100 0.000 1.180 269 F CA -2.353 55.604 58.000 -0.072 0.000 1.209 269 F CB 0.983 39.957 39.000 -0.044 0.000 1.440 269 F HN -0.099 nan 8.300 nan 0.000 0.526 270 P HA -0.158 nan 4.420 nan 0.000 0.223 270 P C 0.701 177.884 177.300 -0.195 0.000 1.151 270 P CA 1.549 64.523 63.100 -0.211 0.000 0.787 270 P CB 0.193 31.644 31.700 -0.415 0.000 0.788 271 H N -1.226 117.907 119.070 0.105 0.000 2.505 271 H HA 0.288 4.844 4.556 0.000 0.000 0.286 271 H C 0.832 176.211 175.328 0.084 0.000 1.072 271 H CA -0.636 55.460 56.048 0.081 0.000 1.141 271 H CB -0.279 29.524 29.762 0.069 0.000 1.550 271 H HN 0.163 nan 8.280 nan 0.000 0.547 272 L N 4.150 125.478 121.223 0.175 0.000 2.455 272 L HA 0.080 4.420 4.340 0.000 0.000 0.272 272 L C -1.586 175.333 176.870 0.083 0.000 1.174 272 L CA -1.495 53.423 54.840 0.130 0.000 0.869 272 L CB 0.432 42.543 42.059 0.087 0.000 1.130 272 L HN -0.029 nan 8.230 nan 0.000 0.474 273 P HA 0.010 nan 4.420 nan 0.000 0.268 273 P C -0.924 176.303 177.300 -0.120 0.000 1.208 273 P CA -0.329 62.717 63.100 -0.089 0.000 0.777 273 P CB 0.968 32.582 31.700 -0.143 0.000 0.875 274 L N 3.320 124.374 121.223 -0.282 0.000 2.372 274 L HA 0.407 4.747 4.340 0.000 0.000 0.274 274 L C -0.954 175.685 176.870 -0.386 0.000 0.988 274 L CA -0.391 54.327 54.840 -0.203 0.000 0.833 274 L CB 0.709 42.696 42.059 -0.119 0.000 1.236 274 L HN 0.341 nan 8.230 nan 0.000 0.410 275 H N 6.661 125.733 119.070 0.003 0.000 2.595 275 H HA 0.403 4.959 4.556 0.000 0.000 0.313 275 H C -0.462 174.789 175.328 -0.127 0.000 1.023 275 H CA -0.734 55.272 56.048 -0.069 0.000 1.218 275 H CB 1.756 31.502 29.762 -0.026 0.000 1.403 275 H HN 0.416 nan 8.280 nan 0.000 0.477 276 I N 4.319 124.834 120.570 -0.093 0.000 2.389 276 I HA -0.059 4.111 4.170 0.000 0.000 0.295 276 I C 1.625 177.720 176.117 -0.037 0.000 1.117 276 I CA 0.114 61.339 61.300 -0.125 0.000 1.317 276 I CB -0.312 37.502 38.000 -0.311 0.000 1.431 276 I HN 0.536 nan 8.210 nan 0.000 0.521 277 T N 2.036 116.507 114.554 -0.137 0.000 3.148 277 T HA 0.183 4.533 4.350 0.000 0.000 0.253 277 T C 0.581 175.249 174.700 -0.053 0.000 1.134 277 T CA 0.178 62.121 62.100 -0.260 0.000 1.051 277 T CB 0.172 68.769 68.868 -0.452 0.000 0.959 277 T HN 0.560 nan 8.240 nan 0.000 0.525 278 E N 0.303 120.568 120.200 0.107 0.000 2.343 278 E HA 0.466 4.816 4.350 0.000 0.000 0.288 278 E C -1.891 174.657 176.600 -0.087 0.000 0.907 278 E CA -1.057 55.311 56.400 -0.054 0.000 0.792 278 E CB 2.013 31.451 29.700 -0.436 0.000 1.275 278 E HN 0.566 nan 8.360 nan 0.000 0.402 279 Y N 1.647 121.779 120.300 -0.281 0.000 2.513 279 Y HA 0.730 5.280 4.550 0.000 0.000 0.340 279 Y C -1.121 174.557 175.900 -0.369 0.000 1.055 279 Y CA -0.580 57.275 58.100 -0.407 0.000 1.020 279 Y CB 1.756 40.266 38.460 0.083 0.000 1.301 279 Y HN 0.534 nan 8.280 nan 0.000 0.453 280 N N -0.272 118.160 118.700 -0.447 0.000 3.364 280 N HA 0.307 5.047 4.740 0.000 0.000 0.294 280 N C 0.265 175.845 175.510 0.118 0.000 1.562 280 N CA -0.145 52.802 53.050 -0.172 0.000 0.862 280 N CB 1.614 40.140 38.487 0.065 0.000 1.691 280 N HN 0.838 nan 8.380 nan 0.000 0.572 281 T N -1.831 112.773 114.554 0.082 0.000 2.684 281 T HA 0.047 4.397 4.350 0.000 0.000 0.253 281 T C 1.037 175.787 174.700 0.084 0.000 1.057 281 T CA 0.673 62.708 62.100 -0.107 0.000 1.162 281 T CB -0.505 68.081 68.868 -0.469 0.000 0.868 281 T HN 0.271 nan 8.240 nan 0.000 0.409 282 S N 0.884 116.590 115.700 0.010 0.000 2.554 282 S HA 0.366 4.836 4.470 0.000 0.000 0.278 282 S C 0.465 175.279 174.600 0.357 0.000 1.242 282 S CA -0.945 57.230 58.200 -0.041 0.000 1.051 282 S CB 0.555 63.544 63.200 -0.353 0.000 0.986 282 S HN 0.547 nan 8.310 nan 0.000 0.502 283 Y N 2.447 122.801 120.300 0.090 0.000 2.466 283 Y HA 0.442 4.992 4.550 0.000 0.000 0.272 283 Y C 0.815 176.880 175.900 0.275 0.000 1.169 283 Y CA -0.638 57.308 58.100 -0.258 0.000 1.285 283 Y CB -0.760 37.188 38.460 -0.853 0.000 1.078 283 Y HN 0.437 nan 8.280 nan 0.000 0.523 284 S N 2.873 118.753 115.700 0.301 0.000 2.480 284 S HA 0.350 4.820 4.470 0.000 0.000 0.286 284 S C -1.980 172.392 174.600 -0.380 0.000 1.180 284 S CA -1.810 56.466 58.200 0.126 0.000 1.075 284 S CB 1.103 64.320 63.200 0.030 0.000 0.996 284 S HN 0.093 nan 8.310 nan 0.000 0.487 285 P HA 0.147 nan 4.420 nan 0.000 0.253 285 P C 0.432 177.426 177.300 -0.510 0.000 1.281 285 P CA 0.342 62.763 63.100 -1.130 0.000 0.792 285 P CB -0.688 30.663 31.700 -0.581 0.000 1.193 286 I N -5.148 115.222 120.570 -0.332 0.000 3.597 286 I HA 0.417 4.587 4.170 0.000 0.000 0.323 286 I C -0.372 175.661 176.117 -0.140 0.000 1.535 286 I CA -0.647 60.551 61.300 -0.169 0.000 1.028 286 I CB -0.072 37.821 38.000 -0.178 0.000 1.354 286 I HN -0.298 nan 8.210 nan 0.000 0.544 287 N N 3.256 121.853 118.700 -0.172 0.000 2.439 287 N HA 0.370 5.111 4.740 0.000 0.000 0.249 287 N C -1.895 173.435 175.510 -0.301 0.000 1.003 287 N CA -2.115 50.782 53.050 -0.256 0.000 0.942 287 N CB 1.735 40.053 38.487 -0.281 0.000 1.115 287 N HN -0.006 nan 8.380 nan 0.000 0.505 288 P HA -0.122 nan 4.420 nan 0.000 0.226 288 P C 1.452 178.481 177.300 -0.452 0.000 1.146 288 P CA 0.396 63.266 63.100 -0.383 0.000 0.773 288 P CB 0.480 31.958 31.700 -0.370 0.000 0.772 289 V N -0.151 119.524 119.914 -0.399 0.000 2.469 289 V HA -0.289 3.831 4.120 0.000 0.000 0.251 289 V C 2.129 177.988 176.094 -0.392 0.000 1.064 289 V CA 2.012 64.067 62.300 -0.408 0.000 1.066 289 V CB -1.048 30.565 31.823 -0.351 0.000 0.667 289 V HN 0.234 nan 8.190 nan 0.000 0.461 290 H N -0.028 118.878 119.070 -0.274 0.000 2.390 290 H HA -0.141 4.415 4.556 0.000 0.000 0.298 290 H C 1.989 177.169 175.328 -0.248 0.000 1.106 290 H CA 1.907 57.833 56.048 -0.204 0.000 1.297 290 H CB -0.329 29.293 29.762 -0.233 0.000 1.375 290 H HN 0.523 nan 8.280 nan 0.000 0.509 291 D N 0.515 120.736 120.400 -0.298 0.000 2.347 291 D HA -0.041 4.599 4.640 0.000 0.000 0.215 291 D C 1.234 177.190 176.300 -0.574 0.000 0.976 291 D CA 0.522 54.258 54.000 -0.440 0.000 0.884 291 D CB 0.053 40.461 40.800 -0.654 0.000 0.915 291 D HN 0.465 nan 8.370 nan 0.000 0.526 292 T N -3.164 111.050 114.554 -0.566 0.000 2.897 292 T HA 0.607 4.957 4.350 0.000 0.000 0.278 292 T C 1.356 175.962 174.700 -0.157 0.000 0.981 292 T CA -0.339 61.465 62.100 -0.494 0.000 0.973 292 T CB 1.949 70.478 68.868 -0.564 0.000 1.092 292 T HN -0.130 nan 8.240 nan 0.000 0.543 293 A N 0.176 122.969 122.820 -0.045 0.000 1.968 293 A HA 0.131 4.451 4.320 0.000 0.000 0.217 293 A C 2.175 179.802 177.584 0.071 0.000 1.169 293 A CA 1.137 53.210 52.037 0.060 0.000 0.638 293 A CB -1.048 18.018 19.000 0.109 0.000 0.812 293 A HN 0.906 nan 8.150 nan 0.000 0.446 294 L N 0.275 121.520 121.223 0.037 0.000 2.042 294 L HA -0.238 4.102 4.340 0.000 0.000 0.210 294 L C 2.189 179.122 176.870 0.104 0.000 1.076 294 L CA 2.240 57.127 54.840 0.078 0.000 0.749 294 L CB -0.540 41.543 42.059 0.040 0.000 0.893 294 L HN 0.529 nan 8.230 nan 0.000 0.432 295 N N -0.312 118.404 118.700 0.026 0.000 2.037 295 N HA -0.298 4.442 4.740 0.000 0.000 0.196 295 N C 1.823 177.427 175.510 0.157 0.000 1.034 295 N CA 1.786 54.873 53.050 0.062 0.000 0.861 295 N CB -0.143 38.365 38.487 0.034 0.000 1.039 295 N HN 0.568 nan 8.380 nan 0.000 0.427 296 A N 1.088 123.983 122.820 0.124 0.000 1.849 296 A HA -0.146 4.174 4.320 0.000 0.000 0.217 296 A C 2.387 180.047 177.584 0.127 0.000 1.202 296 A CA 2.510 54.622 52.037 0.125 0.000 0.629 296 A CB -1.243 17.835 19.000 0.130 0.000 0.834 296 A HN 0.491 nan 8.150 nan 0.000 0.447 297 A N -2.267 120.652 122.820 0.165 0.000 1.972 297 A HA -0.100 4.220 4.320 0.000 0.000 0.219 297 A C 2.126 179.788 177.584 0.129 0.000 1.169 297 A CA 1.642 53.788 52.037 0.182 0.000 0.635 297 A CB -0.728 18.414 19.000 0.238 0.000 0.810 297 A HN 0.765 nan 8.150 nan 0.000 0.446 298 Y N -0.205 120.124 120.300 0.048 0.000 2.133 298 Y HA -0.152 4.398 4.550 0.000 0.000 0.287 298 Y C 1.954 177.849 175.900 -0.008 0.000 1.134 298 Y CA 1.389 59.514 58.100 0.042 0.000 1.133 298 Y CB -0.005 38.497 38.460 0.069 0.000 0.987 298 Y HN 0.232 nan 8.280 nan 0.000 0.502 299 I N 0.830 121.599 120.570 0.331 0.000 2.567 299 I HA -0.226 3.944 4.170 0.000 0.000 0.257 299 I C 2.539 178.568 176.117 -0.147 0.000 1.184 299 I CA 1.182 62.628 61.300 0.244 0.000 1.451 299 I CB -1.837 36.340 38.000 0.294 0.000 1.089 299 I HN 0.374 nan 8.210 nan 0.000 0.441 300 A N 0.493 123.095 122.820 -0.364 0.000 1.933 300 A HA -0.237 4.083 4.320 0.000 0.000 0.218 300 A C 2.498 179.374 177.584 -1.181 0.000 1.175 300 A CA 1.766 53.323 52.037 -0.799 0.000 0.628 300 A CB -0.532 17.975 19.000 -0.822 0.000 0.814 300 A HN 0.353 nan 8.150 nan 0.000 0.444 301 R N -0.183 119.761 120.500 -0.928 0.000 2.115 301 R HA -0.062 4.278 4.340 0.000 0.000 0.230 301 R C 1.674 177.839 176.300 -0.225 0.000 1.111 301 R CA 1.508 57.382 56.100 -0.376 0.000 0.976 301 R CB -0.344 29.952 30.300 -0.007 0.000 0.870 301 R HN 0.441 nan 8.270 nan 0.000 0.445 302 I N 0.802 121.249 120.570 -0.206 0.000 2.202 302 I HA -0.230 3.940 4.170 0.000 0.000 0.242 302 I C 2.117 178.261 176.117 0.046 0.000 1.091 302 I CA 1.275 62.520 61.300 -0.092 0.000 1.368 302 I CB -1.136 36.921 38.000 0.095 0.000 1.058 302 I HN 0.249 nan 8.210 nan 0.000 0.410 303 L N -0.016 121.100 121.223 -0.179 0.000 2.083 303 L HA -0.189 4.151 4.340 0.000 0.000 0.209 303 L C 2.704 179.472 176.870 -0.170 0.000 1.083 303 L CA 1.307 55.924 54.840 -0.371 0.000 0.752 303 L CB -0.701 40.351 42.059 -1.679 0.000 0.899 303 L HN 0.214 nan 8.230 nan 0.000 0.433 304 S N -0.829 114.766 115.700 -0.176 0.000 2.402 304 S HA -0.155 4.315 4.470 0.000 0.000 0.229 304 S C 1.749 176.512 174.600 0.271 0.000 1.021 304 S CA 1.552 59.877 58.200 0.209 0.000 0.974 304 S CB 0.129 63.504 63.200 0.292 0.000 0.800 304 S HN 0.490 nan 8.310 nan 0.000 0.484 305 E N -1.589 118.707 120.200 0.161 0.000 2.505 305 E HA 0.187 4.537 4.350 0.000 0.000 0.212 305 E C 1.949 178.529 176.600 -0.032 0.000 0.825 305 E CA 0.379 56.824 56.400 0.075 0.000 1.333 305 E CB -0.179 29.564 29.700 0.070 0.000 1.319 305 E HN 0.462 nan 8.360 nan 0.000 0.658 306 G N 1.168 109.875 108.800 -0.156 0.000 2.545 306 G HA2 -0.314 3.646 3.960 0.000 0.000 0.222 306 G HA3 -0.314 3.646 3.960 0.000 0.000 0.222 306 G C 1.434 176.145 174.900 -0.315 0.000 1.126 306 G CA 1.126 45.925 45.100 -0.502 0.000 0.754 306 G HN 0.367 nan 8.290 nan 0.000 0.583 307 G N 0.263 109.071 108.800 0.013 0.000 2.509 307 G HA2 -0.051 3.910 3.960 0.000 0.000 0.218 307 G HA3 -0.051 3.910 3.960 0.000 0.000 0.218 307 G C 1.294 176.161 174.900 -0.054 0.000 1.124 307 G CA 1.062 46.249 45.100 0.146 0.000 0.776 307 G HN 0.358 nan 8.290 nan 0.000 0.547 308 D N -0.462 119.776 120.400 -0.270 0.000 2.219 308 D HA -0.031 4.609 4.640 0.000 0.000 0.205 308 D C 1.503 177.513 176.300 -0.483 0.000 0.970 308 D CA 0.884 54.578 54.000 -0.509 0.000 0.851 308 D CB -0.082 40.093 40.800 -1.042 0.000 0.943 308 D HN 0.606 nan 8.370 nan 0.000 0.488 309 Y N -0.651 119.657 120.300 0.013 0.000 2.535 309 Y HA 0.175 4.725 4.550 0.000 0.000 0.264 309 Y C 0.764 176.623 175.900 -0.067 0.000 1.087 309 Y CA -0.493 57.609 58.100 0.004 0.000 1.285 309 Y CB 0.962 39.464 38.460 0.069 0.000 1.200 309 Y HN -0.223 nan 8.280 nan 0.000 0.514 310 V N -2.867 117.042 119.914 -0.009 0.000 2.735 310 V HA 0.373 4.493 4.120 0.000 0.000 0.310 310 V C 0.016 176.049 176.094 -0.103 0.000 1.061 310 V CA -0.933 61.278 62.300 -0.149 0.000 0.913 310 V CB 2.155 33.726 31.823 -0.420 0.000 1.005 310 V HN 0.111 nan 8.190 nan 0.000 0.428 311 D N 2.250 122.529 120.400 -0.203 0.000 2.218 311 D HA -0.014 4.627 4.640 0.000 0.000 0.204 311 D C 0.954 177.137 176.300 -0.196 0.000 0.976 311 D CA 1.958 55.804 54.000 -0.256 0.000 0.853 311 D CB 0.543 41.063 40.800 -0.466 0.000 0.939 311 D HN 0.910 nan 8.370 nan 0.000 0.481 312 S N -0.414 115.274 115.700 -0.019 0.000 2.588 312 S HA 0.567 5.037 4.470 0.000 0.000 0.269 312 S C -1.563 173.242 174.600 0.340 0.000 1.157 312 S CA -1.051 57.263 58.200 0.191 0.000 0.824 312 S CB 1.588 64.945 63.200 0.263 0.000 1.126 312 S HN 0.071 nan 8.310 nan 0.000 0.464 313 F N -1.005 118.983 119.950 0.063 0.000 2.651 313 F HA 0.767 5.294 4.527 0.000 0.000 0.329 313 F C -0.705 175.335 175.800 0.400 0.000 1.186 313 F CA -0.919 57.099 58.000 0.029 0.000 1.046 313 F CB 1.240 40.071 39.000 -0.281 0.000 1.296 313 F HN 0.630 nan 8.300 nan 0.000 0.497 314 S N 3.857 119.844 115.700 0.478 0.000 2.520 314 S HA 0.362 4.832 4.470 0.000 0.000 0.324 314 S C -1.176 173.590 174.600 0.277 0.000 1.069 314 S CA -0.400 57.960 58.200 0.267 0.000 1.121 314 S CB 0.096 63.296 63.200 0.000 0.000 0.971 314 S HN 0.710 nan 8.310 nan 0.000 0.463 315 Y N 6.052 126.353 120.300 0.000 0.000 2.605 315 Y HA 0.188 4.738 4.550 0.000 0.000 0.336 315 Y C -0.050 175.689 175.900 -0.269 0.000 1.111 315 Y CA -0.170 57.663 58.100 -0.444 0.000 1.422 315 Y CB 0.323 38.621 38.460 -0.270 0.000 1.193 315 Y HN 0.753 nan 8.280 nan 0.000 0.526 316 W N 10.118 130.908 121.300 -0.849 0.000 2.367 316 W HA 0.318 4.978 4.660 0.000 0.000 0.329 316 W C -1.061 174.924 176.519 -0.891 0.000 1.066 316 W CA -0.148 56.767 57.345 -0.718 0.000 1.435 316 W CB 0.693 29.730 29.460 -0.705 0.000 1.296 316 W HN 0.758 nan 8.180 nan 0.000 0.401 317 T N 1.556 115.746 114.554 -0.605 0.000 2.778 317 T HA 0.326 4.676 4.350 0.000 0.000 0.293 317 T C 0.505 175.117 174.700 -0.146 0.000 1.144 317 T CA -0.696 61.112 62.100 -0.486 0.000 1.010 317 T CB 1.165 69.595 68.868 -0.731 0.000 1.325 317 T HN 0.322 nan 8.240 nan 0.000 0.515 318 F N 0.191 119.932 119.950 -0.348 0.000 2.407 318 F HA 0.416 4.943 4.527 0.000 0.000 0.299 318 F C 0.643 176.325 175.800 -0.197 0.000 1.097 318 F CA 0.445 58.263 58.000 -0.304 0.000 1.422 318 F CB -0.145 38.618 39.000 -0.395 0.000 1.067 318 F HN 0.766 nan 8.300 nan 0.000 0.539 319 S N -0.857 114.141 115.700 -1.170 0.000 2.596 319 S HA 0.295 4.765 4.470 0.000 0.000 0.270 319 S C -0.316 173.950 174.600 -0.556 0.000 1.155 319 S CA -0.669 56.954 58.200 -0.962 0.000 0.827 319 S CB 1.245 63.536 63.200 -1.515 0.000 1.130 319 S HN 0.068 nan 8.310 nan 0.000 0.467 320 D N 0.930 121.147 120.400 -0.304 0.000 2.355 320 D HA 0.135 4.776 4.640 0.000 0.000 0.218 320 D C 0.345 176.584 176.300 -0.102 0.000 1.004 320 D CA 0.501 54.399 54.000 -0.171 0.000 0.880 320 D CB -0.009 40.765 40.800 -0.042 0.000 0.911 320 D HN 0.365 nan 8.370 nan 0.000 0.528 321 V N 1.957 121.727 119.914 -0.239 0.000 2.425 321 V HA 0.093 4.213 4.120 0.000 0.000 0.276 321 V C -0.207 175.917 176.094 0.049 0.000 1.017 321 V CA 0.454 62.661 62.300 -0.155 0.000 1.062 321 V CB -0.707 30.992 31.823 -0.206 0.000 0.997 321 V HN -0.034 nan 8.190 nan 0.000 0.476 322 F N 3.157 123.018 119.950 -0.148 0.000 2.725 322 F HA 0.377 4.904 4.527 0.000 0.000 0.311 322 F C 0.279 176.036 175.800 -0.072 0.000 1.121 322 F CA -0.575 57.366 58.000 -0.098 0.000 0.978 322 F CB 2.004 40.950 39.000 -0.091 0.000 1.274 322 F HN 0.449 nan 8.300 nan 0.000 0.440 323 E N 1.717 121.831 120.200 -0.143 0.000 2.794 323 E HA 0.058 4.408 4.350 0.000 0.000 0.203 323 E C 0.558 177.291 176.600 0.222 0.000 0.953 323 E CA 0.052 56.469 56.400 0.028 0.000 1.284 323 E CB 0.699 30.466 29.700 0.112 0.000 1.077 323 E HN 0.708 nan 8.360 nan 0.000 0.508 324 E N 0.691 120.932 120.200 0.068 0.000 2.171 324 E HA -0.092 4.258 4.350 0.000 0.000 0.197 324 E C 1.023 177.734 176.600 0.184 0.000 0.997 324 E CA 0.910 57.302 56.400 -0.013 0.000 0.810 324 E CB 0.173 29.700 29.700 -0.289 0.000 0.738 324 E HN 0.164 nan 8.360 nan 0.000 0.467 325 M N 1.320 121.004 119.600 0.140 0.000 2.869 325 M HA 0.124 4.604 4.480 0.000 0.000 0.353 325 M C -0.610 175.611 176.300 -0.131 0.000 1.224 325 M CA 0.034 55.357 55.300 0.038 0.000 0.917 325 M CB 0.090 32.675 32.600 -0.025 0.000 1.322 325 M HN -0.030 nan 8.290 nan 0.000 0.516 326 D N -0.165 120.009 120.400 -0.377 0.000 10.332 326 D HA -0.145 4.495 4.640 0.000 0.000 0.355 326 D C -0.888 175.087 176.300 -0.541 0.000 3.041 326 D CA 0.294 53.707 54.000 -0.980 0.000 2.465 326 D CB 0.566 41.013 40.800 -0.589 0.000 1.204 326 D HN 0.072 nan 8.370 nan 0.000 1.002 327 V N 2.029 121.646 119.914 -0.496 0.000 2.740 327 V HA 0.209 4.329 4.120 0.000 0.000 0.303 327 V C -1.533 174.403 176.094 -0.264 0.000 1.054 327 V CA -0.547 61.584 62.300 -0.281 0.000 1.106 327 V CB 0.695 32.403 31.823 -0.192 0.000 0.957 327 V HN 0.397 nan 8.190 nan 0.000 0.486 328 P HA 0.046 nan 4.420 nan 0.000 0.262 328 P C 0.228 177.382 177.300 -0.243 0.000 1.182 328 P CA 0.334 63.085 63.100 -0.581 0.000 0.761 328 P CB 0.294 31.404 31.700 -0.985 0.000 0.795 329 K N 1.589 121.891 120.400 -0.163 0.000 2.393 329 K HA 0.352 4.672 4.320 0.000 0.000 0.193 329 K C 0.510 177.126 176.600 0.028 0.000 1.026 329 K CA 0.205 56.519 56.287 0.045 0.000 1.064 329 K CB 0.414 32.922 32.500 0.014 0.000 0.833 329 K HN 0.533 nan 8.250 nan 0.000 0.521 330 A N -0.070 122.721 122.820 -0.048 0.000 2.601 330 A HA 0.214 4.534 4.320 0.000 0.000 0.291 330 A C 0.008 177.554 177.584 -0.064 0.000 1.075 330 A CA -0.730 51.255 52.037 -0.087 0.000 0.671 330 A CB 0.451 19.505 19.000 0.090 0.000 1.277 330 A HN -0.003 nan 8.150 nan 0.000 0.417 331 L N 0.655 121.779 121.223 -0.164 0.000 1.963 331 L HA 0.004 4.344 4.340 0.000 0.000 0.220 331 L C 0.386 176.872 176.870 -0.639 0.000 1.076 331 L CA 2.275 56.867 54.840 -0.414 0.000 0.772 331 L CB -0.664 41.039 42.059 -0.593 0.000 0.892 331 L HN 0.585 nan 8.230 nan 0.000 0.435 332 F N -0.814 118.670 119.950 -0.777 0.000 2.361 332 F HA 0.282 4.809 4.527 0.000 0.000 0.364 332 F C 0.580 176.189 175.800 -0.319 0.000 1.117 332 F CA -0.214 57.403 58.000 -0.637 0.000 1.071 332 F CB 0.646 39.209 39.000 -0.728 0.000 1.188 332 F HN 0.285 nan 8.300 nan 0.000 0.464 333 H N -0.184 118.869 119.070 -0.029 0.000 3.052 333 H HA 0.429 4.985 4.556 0.000 0.000 0.257 333 H C 1.067 176.420 175.328 0.041 0.000 1.193 333 H CA -0.372 55.719 56.048 0.072 0.000 1.072 333 H CB 0.526 30.254 29.762 -0.056 0.000 1.685 333 H HN 0.707 nan 8.280 nan 0.000 0.630 334 G N 0.339 108.938 108.800 -0.336 0.000 2.137 334 G HA2 -0.217 3.743 3.960 0.000 0.000 0.237 334 G HA3 -0.217 3.743 3.960 0.000 0.000 0.237 334 G C 0.632 175.294 174.900 -0.398 0.000 1.002 334 G CA -0.023 44.908 45.100 -0.281 0.000 0.702 334 G HN 0.915 nan 8.290 nan 0.000 0.515 335 G N -1.194 107.161 108.800 -0.742 0.000 2.569 335 G HA2 0.491 4.451 3.960 0.000 0.000 0.249 335 G HA3 0.491 4.451 3.960 0.000 0.000 0.249 335 G C 0.829 175.222 174.900 -0.844 0.000 1.216 335 G CA -0.297 44.340 45.100 -0.772 0.000 0.845 335 G HN 0.222 nan 8.290 nan 0.000 0.568 336 F N 1.117 120.503 119.950 -0.940 0.000 2.333 336 F HA 0.029 4.556 4.527 0.000 0.000 0.300 336 F C 2.398 177.861 175.800 -0.562 0.000 1.083 336 F CA 0.311 57.696 58.000 -1.025 0.000 1.395 336 F CB -0.140 38.220 39.000 -1.066 0.000 1.056 336 F HN 0.488 nan 8.300 nan 0.000 0.529 337 G N 0.568 109.170 108.800 -0.330 0.000 2.414 337 G HA2 0.120 4.080 3.960 0.000 0.000 0.236 337 G HA3 0.120 4.080 3.960 0.000 0.000 0.236 337 G C 0.796 175.635 174.900 -0.101 0.000 1.293 337 G CA -0.466 44.480 45.100 -0.256 0.000 0.869 337 G HN 0.275 nan 8.290 nan 0.000 0.556 338 L N 1.546 122.720 121.223 -0.082 0.000 2.291 338 L HA 0.037 4.377 4.340 0.000 0.000 0.214 338 L C 0.592 177.406 176.870 -0.094 0.000 1.120 338 L CA 0.436 55.241 54.840 -0.058 0.000 0.799 338 L CB -0.296 41.717 42.059 -0.077 0.000 0.925 338 L HN 0.209 nan 8.230 nan 0.000 0.446 339 V N 0.299 120.080 119.914 -0.220 0.000 2.409 339 V HA 0.545 4.665 4.120 0.000 0.000 0.291 339 V C 0.414 176.320 176.094 -0.312 0.000 1.020 339 V CA -0.980 61.082 62.300 -0.397 0.000 0.848 339 V CB 1.315 32.767 31.823 -0.617 0.000 0.990 339 V HN 0.148 nan 8.190 nan 0.000 0.430 340 A N 5.327 127.997 122.820 -0.251 0.000 2.406 340 A HA 0.606 4.926 4.320 0.000 0.000 0.243 340 A C 0.223 177.741 177.584 -0.110 0.000 1.082 340 A CA -0.391 51.521 52.037 -0.209 0.000 0.786 340 A CB 0.128 18.937 19.000 -0.317 0.000 1.029 340 A HN 0.843 nan 8.150 nan 0.000 0.495 341 L N 0.569 121.760 121.223 -0.053 0.000 2.529 341 L HA 0.026 4.366 4.340 0.000 0.000 0.287 341 L C 0.796 177.626 176.870 -0.067 0.000 1.241 341 L CA 0.926 55.729 54.840 -0.062 0.000 0.857 341 L CB -0.352 41.544 42.059 -0.271 0.000 1.113 341 L HN 1.066 nan 8.230 nan 0.000 0.504 342 H N 0.147 119.261 119.070 0.075 0.000 3.109 342 H HA -0.177 4.379 4.556 0.000 0.000 0.245 342 H C 0.823 176.123 175.328 -0.047 0.000 1.187 342 H CA 0.436 56.492 56.048 0.012 0.000 1.136 342 H CB -1.389 28.348 29.762 -0.043 0.000 1.243 342 H HN 0.757 nan 8.280 nan 0.000 0.328 343 S N -1.371 114.291 115.700 -0.063 0.000 3.635 343 S HA -0.214 4.256 4.470 0.000 0.000 0.328 343 S C 0.369 174.770 174.600 -0.331 0.000 1.135 343 S CA 0.898 58.864 58.200 -0.391 0.000 0.942 343 S CB -1.225 61.871 63.200 -0.172 0.000 0.930 343 S HN 0.511 nan 8.310 nan 0.000 0.512 344 I N 3.035 123.452 120.570 -0.254 0.000 2.301 344 I HA 0.246 4.416 4.170 0.000 0.000 0.292 344 I C -1.770 174.186 176.117 -0.269 0.000 1.046 344 I CA -2.188 59.013 61.300 -0.165 0.000 1.282 344 I CB 0.838 38.838 38.000 0.001 0.000 1.409 344 I HN -0.055 nan 8.210 nan 0.000 0.484 345 P HA 0.111 nan 4.420 nan 0.000 0.271 345 P C -0.965 176.180 177.300 -0.258 0.000 1.216 345 P CA -0.259 62.443 63.100 -0.663 0.000 0.771 345 P CB 0.649 31.676 31.700 -1.123 0.000 0.864 346 K N 4.072 124.384 120.400 -0.148 0.000 2.090 346 K HA 0.250 4.570 4.320 0.000 0.000 0.250 346 K C -1.794 174.819 176.600 0.022 0.000 1.004 346 K CA -1.795 54.482 56.287 -0.016 0.000 0.919 346 K CB -0.326 32.174 32.500 -0.001 0.000 1.045 346 K HN 0.138 nan 8.250 nan 0.000 0.471 347 P HA -0.211 nan 4.420 nan 0.000 0.216 347 P C 0.963 178.357 177.300 0.157 0.000 1.154 347 P CA 1.603 64.829 63.100 0.211 0.000 0.865 347 P CB 0.078 31.863 31.700 0.142 0.000 0.789 348 T N -1.137 113.478 114.554 0.101 0.000 2.720 348 T HA -0.204 4.146 4.350 0.000 0.000 0.268 348 T C 1.430 176.218 174.700 0.146 0.000 1.037 348 T CA 1.183 63.342 62.100 0.099 0.000 1.144 348 T CB -1.091 67.810 68.868 0.056 0.000 0.864 348 T HN 0.106 nan 8.240 nan 0.000 0.444 349 F N 1.768 121.652 119.950 -0.111 0.000 2.126 349 F HA -0.244 4.283 4.527 0.000 0.000 0.299 349 F C 2.473 178.196 175.800 -0.128 0.000 1.096 349 F CA 1.569 59.472 58.000 -0.160 0.000 1.255 349 F CB -0.280 38.535 39.000 -0.308 0.000 0.997 349 F HN 0.246 nan 8.300 nan 0.000 0.479 350 H N 0.115 119.222 119.070 0.061 0.000 2.387 350 H HA -0.082 4.475 4.556 0.000 0.000 0.299 350 H C 2.403 177.271 175.328 -0.767 0.000 1.090 350 H CA 1.215 56.998 56.048 -0.442 0.000 1.332 350 H CB -0.955 28.536 29.762 -0.452 0.000 1.386 350 H HN 0.444 nan 8.280 nan 0.000 0.516 351 A N 0.774 123.487 122.820 -0.178 0.000 1.877 351 A HA -0.155 4.165 4.320 0.000 0.000 0.216 351 A C 2.250 179.825 177.584 -0.015 0.000 1.186 351 A CA 1.335 53.340 52.037 -0.053 0.000 0.620 351 A CB -1.063 17.918 19.000 -0.031 0.000 0.822 351 A HN 0.220 nan 8.150 nan 0.000 0.443 352 F N 0.223 120.111 119.950 -0.103 0.000 2.126 352 F HA -0.149 4.378 4.527 0.000 0.000 0.299 352 F C 2.818 178.625 175.800 0.011 0.000 1.096 352 F CA 1.821 59.820 58.000 -0.002 0.000 1.255 352 F CB -0.998 37.972 39.000 -0.051 0.000 0.997 352 F HN 0.135 nan 8.300 nan 0.000 0.479 353 T N -0.150 114.397 114.554 -0.011 0.000 2.746 353 T HA -0.175 4.175 4.350 0.000 0.000 0.267 353 T C 1.954 176.789 174.700 0.226 0.000 1.039 353 T CA 1.417 63.513 62.100 -0.007 0.000 1.142 353 T CB -0.488 68.299 68.868 -0.135 0.000 0.866 353 T HN 0.192 nan 8.240 nan 0.000 0.444 354 F N -0.473 119.527 119.950 0.083 0.000 2.163 354 F HA 0.017 4.544 4.527 0.000 0.000 0.297 354 F C 2.048 177.779 175.800 -0.116 0.000 1.094 354 F CA 0.395 58.396 58.000 0.001 0.000 1.290 354 F CB -0.333 38.668 39.000 0.001 0.000 1.017 354 F HN 0.122 nan 8.300 nan 0.000 0.483 355 F N 0.720 120.625 119.950 -0.075 0.000 2.202 355 F HA -0.241 4.286 4.527 0.000 0.000 0.301 355 F C 2.193 177.839 175.800 -0.257 0.000 1.082 355 F CA 1.430 59.170 58.000 -0.433 0.000 1.313 355 F CB -0.763 37.564 39.000 -1.120 0.000 1.024 355 F HN 0.006 nan 8.300 nan 0.000 0.495 356 N N 0.086 118.932 118.700 0.243 0.000 2.573 356 N HA -0.095 4.645 4.740 0.000 0.000 0.187 356 N C 1.673 177.335 175.510 0.254 0.000 1.107 356 N CA 0.603 53.925 53.050 0.452 0.000 0.918 356 N CB 0.033 38.746 38.487 0.377 0.000 0.966 356 N HN 0.269 nan 8.380 nan 0.000 0.448 357 A N 0.476 123.393 122.820 0.163 0.000 2.178 357 A HA 0.184 4.504 4.320 0.000 0.000 0.211 357 A C 0.936 178.563 177.584 0.072 0.000 1.157 357 A CA -0.122 51.976 52.037 0.102 0.000 0.780 357 A CB 0.045 19.084 19.000 0.064 0.000 0.828 357 A HN 0.178 nan 8.150 nan 0.000 0.476 358 L N -0.081 121.184 121.223 0.071 0.000 2.452 358 L HA 0.419 4.759 4.340 0.000 0.000 0.267 358 L C 1.252 178.215 176.870 0.154 0.000 1.188 358 L CA -0.365 54.505 54.840 0.049 0.000 0.821 358 L CB 0.413 42.460 42.059 -0.019 0.000 1.102 358 L HN 0.282 nan 8.230 nan 0.000 0.470 359 G N 0.036 108.907 108.800 0.118 0.000 2.580 359 G HA2 0.103 4.063 3.960 0.000 0.000 0.278 359 G HA3 0.103 4.063 3.960 0.000 0.000 0.278 359 G C 0.112 175.142 174.900 0.217 0.000 1.212 359 G CA -0.355 44.831 45.100 0.142 0.000 0.939 359 G HN 0.698 nan 8.290 nan 0.000 0.513 360 D N -1.020 119.486 120.400 0.177 0.000 2.213 360 D HA -0.021 4.619 4.640 0.000 0.000 0.205 360 D C 1.036 177.441 176.300 0.174 0.000 0.961 360 D CA 0.665 54.776 54.000 0.185 0.000 0.853 360 D CB 0.208 41.080 40.800 0.120 0.000 0.967 360 D HN 0.582 nan 8.370 nan 0.000 0.496 361 E N 0.982 121.257 120.200 0.126 0.000 2.129 361 E HA 0.118 4.468 4.350 0.000 0.000 0.283 361 E C -0.749 175.910 176.600 0.099 0.000 1.080 361 E CA -0.560 55.900 56.400 0.099 0.000 0.867 361 E CB 0.408 30.149 29.700 0.069 0.000 1.056 361 E HN -0.131 nan 8.360 nan 0.000 0.404 362 L N 6.659 127.945 121.223 0.105 0.000 2.342 362 L HA 0.131 4.471 4.340 0.000 0.000 0.285 362 L C 0.279 177.184 176.870 0.057 0.000 1.095 362 L CA 0.385 55.273 54.840 0.080 0.000 0.843 362 L CB 0.567 42.685 42.059 0.097 0.000 1.201 362 L HN 0.845 nan 8.230 nan 0.000 0.445 363 L N 5.218 126.474 121.223 0.056 0.000 2.127 363 L HA 0.097 4.437 4.340 0.000 0.000 0.203 363 L C -0.321 176.634 176.870 0.142 0.000 1.080 363 L CA 0.425 55.311 54.840 0.076 0.000 0.768 363 L CB -0.072 42.023 42.059 0.060 0.000 0.924 363 L HN 0.603 nan 8.230 nan 0.000 0.444 364 Y N -0.453 119.824 120.300 -0.039 0.000 2.521 364 Y HA 0.503 5.053 4.550 0.000 0.000 0.328 364 Y C -1.000 174.862 175.900 -0.063 0.000 1.151 364 Y CA -1.199 56.873 58.100 -0.047 0.000 1.054 364 Y CB 1.215 39.639 38.460 -0.060 0.000 1.338 364 Y HN -0.148 nan 8.280 nan 0.000 0.453 365 R N 3.992 124.024 120.500 -0.780 0.000 2.604 365 R HA 0.493 4.833 4.340 0.000 0.000 0.281 365 R C -1.841 173.978 176.300 -0.801 0.000 1.020 365 R CA -0.435 55.314 56.100 -0.584 0.000 0.899 365 R CB 1.625 31.776 30.300 -0.249 0.000 1.205 365 R HN 0.918 nan 8.270 nan 0.000 0.450 366 D N 1.250 121.365 120.400 -0.474 0.000 2.958 366 D HA 0.236 4.876 4.640 0.000 0.000 0.306 366 D C 0.597 176.824 176.300 -0.121 0.000 1.226 366 D CA -0.483 53.364 54.000 -0.256 0.000 1.032 366 D CB 0.175 40.879 40.800 -0.160 0.000 1.400 366 D HN 0.453 nan 8.370 nan 0.000 0.587 367 G N -1.404 107.351 108.800 -0.074 0.000 2.920 367 G HA2 0.068 4.028 3.960 0.000 0.000 0.208 367 G HA3 0.068 4.028 3.960 0.000 0.000 0.208 367 G C 0.594 175.466 174.900 -0.047 0.000 1.159 367 G CA 0.105 45.225 45.100 0.034 0.000 0.784 367 G HN 0.452 nan 8.290 nan 0.000 0.535 368 E N -0.976 118.933 120.200 -0.485 0.000 2.606 368 E HA 0.281 4.631 4.350 0.000 0.000 0.224 368 E C 0.533 175.954 176.600 -1.964 0.000 0.930 368 E CA -0.137 55.519 56.400 -1.239 0.000 1.125 368 E CB 0.566 29.890 29.700 -0.626 0.000 1.123 368 E HN 0.544 nan 8.360 nan 0.000 0.522 369 M N -0.629 118.214 119.600 -1.262 0.000 2.520 369 M HA 0.514 4.994 4.480 0.000 0.000 0.280 369 M C -1.898 174.220 176.300 -0.303 0.000 1.232 369 M CA -0.885 53.897 55.300 -0.865 0.000 0.892 369 M CB 2.364 34.725 32.600 -0.398 0.000 1.728 369 M HN -0.088 nan 8.290 nan 0.000 0.475 370 I N 2.501 123.002 120.570 -0.115 0.000 2.545 370 I HA 0.748 4.918 4.170 0.000 0.000 0.292 370 I C -1.718 174.306 176.117 -0.154 0.000 1.040 370 I CA -0.972 60.248 61.300 -0.134 0.000 1.068 370 I CB 2.098 39.945 38.000 -0.255 0.000 1.251 370 I HN 0.672 nan 8.210 nan 0.000 0.424 371 V N 5.538 125.403 119.914 -0.082 0.000 2.483 371 V HA 0.579 4.699 4.120 0.000 0.000 0.297 371 V C -0.194 175.876 176.094 -0.039 0.000 1.027 371 V CA -0.417 61.853 62.300 -0.050 0.000 0.855 371 V CB 1.736 33.576 31.823 0.027 0.000 0.995 371 V HN 0.833 nan 8.190 nan 0.000 0.424 372 T N 1.717 116.242 114.554 -0.050 0.000 2.906 372 T HA 0.727 5.078 4.350 0.000 0.000 0.295 372 T C -0.670 174.034 174.700 0.008 0.000 1.061 372 T CA -0.926 61.170 62.100 -0.006 0.000 1.000 372 T CB 2.349 71.221 68.868 0.007 0.000 1.103 372 T HN 0.626 nan 8.240 nan 0.000 0.486 373 R N 0.746 121.264 120.500 0.031 0.000 2.407 373 R HA 0.631 4.971 4.340 0.000 0.000 0.303 373 R C -0.227 176.100 176.300 0.045 0.000 0.981 373 R CA -0.752 55.366 56.100 0.030 0.000 0.905 373 R CB 0.875 31.194 30.300 0.031 0.000 1.099 373 R HN 0.666 nan 8.270 nan 0.000 0.459 374 R N 2.096 122.620 120.500 0.040 0.000 2.608 374 R HA 0.239 4.579 4.340 0.000 0.000 0.255 374 R C 0.856 177.182 176.300 0.043 0.000 1.086 374 R CA -0.643 55.487 56.100 0.049 0.000 1.125 374 R CB 0.722 31.050 30.300 0.046 0.000 1.193 374 R HN 0.531 nan 8.270 nan 0.000 0.553 375 K N 0.749 121.176 120.400 0.045 0.000 2.147 375 K HA -0.136 4.184 4.320 0.000 0.000 0.205 375 K C 0.864 177.483 176.600 0.031 0.000 1.049 375 K CA 1.665 57.975 56.287 0.038 0.000 0.936 375 K CB 0.014 32.537 32.500 0.038 0.000 0.722 375 K HN 0.613 nan 8.250 nan 0.000 0.446 376 D N -0.756 119.662 120.400 0.031 0.000 2.338 376 D HA -0.000 4.640 4.640 0.000 0.000 0.239 376 D C 1.012 177.326 176.300 0.024 0.000 1.095 376 D CA 0.787 54.803 54.000 0.026 0.000 0.888 376 D CB -0.020 40.797 40.800 0.028 0.000 0.899 376 D HN 0.276 nan 8.370 nan 0.000 0.525 377 G N 0.139 108.954 108.800 0.025 0.000 2.179 377 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 377 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 377 G C 0.419 175.330 174.900 0.018 0.000 0.977 377 G CA 0.553 45.665 45.100 0.020 0.000 0.641 377 G HN 0.893 nan 8.290 nan 0.000 0.533 378 S N 0.477 116.189 115.700 0.020 0.000 2.592 378 S HA 0.694 5.164 4.470 0.000 0.000 0.271 378 S C 0.427 175.031 174.600 0.006 0.000 1.326 378 S CA -0.721 57.488 58.200 0.015 0.000 1.024 378 S CB 1.334 64.549 63.200 0.024 0.000 0.921 378 S HN 0.484 nan 8.310 nan 0.000 0.527 379 I N 1.697 122.261 120.570 -0.010 0.000 2.428 379 I HA 0.614 4.784 4.170 0.000 0.000 0.296 379 I C 0.463 176.555 176.117 -0.041 0.000 0.985 379 I CA -0.867 60.418 61.300 -0.025 0.000 1.260 379 I CB 0.728 38.704 38.000 -0.039 0.000 1.389 379 I HN 0.942 nan 8.210 nan 0.000 0.484 380 A N 4.846 127.636 122.820 -0.050 0.000 2.381 380 A HA 0.884 5.204 4.320 0.000 0.000 0.299 380 A C -0.775 176.735 177.584 -0.124 0.000 1.049 380 A CA -0.506 51.482 52.037 -0.082 0.000 0.715 380 A CB 1.474 20.440 19.000 -0.057 0.000 1.222 380 A HN 0.852 nan 8.150 nan 0.000 0.428 381 A N 1.827 124.553 122.820 -0.157 0.000 2.393 381 A HA 0.721 5.041 4.320 0.000 0.000 0.306 381 A C -1.037 176.412 177.584 -0.224 0.000 1.050 381 A CA -0.468 51.459 52.037 -0.183 0.000 0.724 381 A CB 1.456 20.370 19.000 -0.143 0.000 1.248 381 A HN 1.193 nan 8.150 nan 0.000 0.424 382 V N 3.247 122.999 119.914 -0.270 0.000 2.398 382 V HA 0.480 4.600 4.120 0.000 0.000 0.286 382 V C -0.676 175.432 176.094 0.024 0.000 1.026 382 V CA -0.238 61.945 62.300 -0.195 0.000 0.868 382 V CB 1.018 32.533 31.823 -0.513 0.000 0.982 382 V HN 0.738 nan 8.190 nan 0.000 0.443 383 L N 5.265 126.515 121.223 0.046 0.000 2.334 383 L HA 0.745 5.085 4.340 0.000 0.000 0.276 383 L C -0.685 176.328 176.870 0.239 0.000 1.014 383 L CA -0.138 54.670 54.840 -0.053 0.000 0.815 383 L CB 1.693 43.671 42.059 -0.134 0.000 1.268 383 L HN 0.816 nan 8.230 nan 0.000 0.428 384 W N 0.944 122.252 121.300 0.014 0.000 3.022 384 W HA 0.569 5.229 4.660 0.000 0.000 0.335 384 W C -0.852 175.689 176.519 0.037 0.000 1.133 384 W CA -0.810 56.566 57.345 0.052 0.000 1.219 384 W CB 1.064 30.577 29.460 0.088 0.000 1.409 384 W HN 0.478 nan 8.180 nan 0.000 0.507 385 N N 3.661 122.497 118.700 0.227 0.000 2.776 385 N HA 0.228 4.968 4.740 0.000 0.000 0.245 385 N C -1.564 174.051 175.510 0.176 0.000 1.121 385 N CA -0.576 52.551 53.050 0.128 0.000 0.852 385 N CB 0.663 39.191 38.487 0.069 0.000 1.142 385 N HN 0.616 nan 8.380 nan 0.000 0.514 386 L N 4.093 125.444 121.223 0.214 0.000 2.360 386 L HA 0.308 4.648 4.340 0.000 0.000 0.276 386 L C -0.991 175.951 176.870 0.121 0.000 1.121 386 L CA 0.130 55.081 54.840 0.184 0.000 0.845 386 L CB 1.071 43.238 42.059 0.181 0.000 1.143 386 L HN 0.170 nan 8.230 nan 0.000 0.452 387 V N 7.423 127.405 119.914 0.114 0.000 2.398 387 V HA 0.201 4.321 4.120 0.000 0.000 0.282 387 V C 0.914 177.063 176.094 0.090 0.000 1.014 387 V CA -0.308 62.043 62.300 0.085 0.000 0.838 387 V CB 1.177 33.041 31.823 0.069 0.000 1.018 387 V HN 0.898 nan 8.190 nan 0.000 0.432 388 M N 1.287 120.942 119.600 0.092 0.000 2.419 388 M HA 0.064 4.544 4.480 0.000 0.000 0.264 388 M C 1.038 177.373 176.300 0.060 0.000 1.082 388 M CA 0.859 56.215 55.300 0.092 0.000 1.119 388 M CB 0.013 32.677 32.600 0.108 0.000 1.398 388 M HN 0.714 nan 8.290 nan 0.000 0.453 389 E N 2.094 122.323 120.200 0.048 0.000 2.373 389 E HA 0.215 4.566 4.350 0.000 0.000 0.263 389 E C -0.649 175.970 176.600 0.033 0.000 1.073 389 E CA -0.175 56.244 56.400 0.033 0.000 0.894 389 E CB 0.863 30.578 29.700 0.024 0.000 1.008 389 E HN 0.191 nan 8.360 nan 0.000 0.420 390 K N 0.213 120.627 120.400 0.024 0.000 2.276 390 K HA 0.452 4.772 4.320 0.000 0.000 0.259 390 K C 0.327 176.940 176.600 0.021 0.000 1.001 390 K CA 0.732 57.033 56.287 0.023 0.000 0.927 390 K CB 0.479 32.988 32.500 0.014 0.000 0.969 390 K HN 0.826 nan 8.250 nan 0.000 0.490 391 G N 1.078 109.891 108.800 0.022 0.000 2.362 391 G HA2 -0.095 3.865 3.960 0.000 0.000 0.656 391 G HA3 -0.095 3.865 3.960 0.000 0.000 0.656 391 G C -1.493 173.420 174.900 0.021 0.000 1.376 391 G CA -0.911 44.200 45.100 0.018 0.000 0.971 391 G HN 0.555 nan 8.290 nan 0.000 0.636 392 E N -0.674 119.535 120.200 0.014 0.000 2.254 392 E HA 0.639 4.990 4.350 0.000 0.000 0.261 392 E C 1.373 177.980 176.600 0.012 0.000 1.051 392 E CA 1.011 57.418 56.400 0.013 0.000 0.902 392 E CB 1.323 31.026 29.700 0.005 0.000 1.168 392 E HN 2.134 nan 8.360 nan 0.000 0.423 393 G N 1.658 110.464 108.800 0.011 0.000 2.675 393 G HA2 -0.379 3.581 3.960 0.000 0.000 0.312 393 G HA3 -0.379 3.581 3.960 0.000 0.000 0.312 393 G C 0.292 175.201 174.900 0.015 0.000 1.186 393 G CA 0.046 45.152 45.100 0.009 0.000 0.965 393 G HN 0.893 nan 8.290 nan 0.000 0.548 394 L N 0.917 122.148 121.223 0.013 0.000 3.965 394 L HA -0.174 4.166 4.340 0.000 0.000 0.476 394 L C 1.790 178.670 176.870 0.017 0.000 1.201 394 L CA 1.070 55.919 54.840 0.015 0.000 0.710 394 L CB -1.612 40.459 42.059 0.022 0.000 1.509 394 L HN 1.352 nan 8.230 nan 0.000 0.815 395 T N -2.383 112.177 114.554 0.010 0.000 2.801 395 T HA 0.425 4.775 4.350 0.000 0.000 0.324 395 T C 0.184 174.884 174.700 -0.001 0.000 1.088 395 T CA -0.368 61.736 62.100 0.008 0.000 0.975 395 T CB 1.881 70.750 68.868 0.002 0.000 1.316 395 T HN 0.320 nan 8.240 nan 0.000 0.533 396 K N 0.319 120.713 120.400 -0.010 0.000 2.575 396 K HA 0.120 4.440 4.320 0.000 0.000 0.271 396 K C -1.565 175.013 176.600 -0.037 0.000 1.013 396 K CA -0.256 56.016 56.287 -0.025 0.000 0.939 396 K CB 1.806 34.289 32.500 -0.028 0.000 1.328 396 K HN 0.776 nan 8.250 nan 0.000 0.450 397 E N 2.944 123.118 120.200 -0.042 0.000 2.200 397 E HA 0.259 4.609 4.350 0.000 0.000 0.283 397 E C -0.942 175.618 176.600 -0.066 0.000 1.015 397 E CA -0.514 55.856 56.400 -0.050 0.000 0.819 397 E CB 1.749 31.423 29.700 -0.043 0.000 1.081 397 E HN 0.223 nan 8.360 nan 0.000 0.397 398 V N 4.805 124.672 119.914 -0.079 0.000 2.448 398 V HA 0.177 4.297 4.120 0.000 0.000 0.295 398 V C -0.352 175.686 176.094 -0.093 0.000 1.025 398 V CA -0.672 61.568 62.300 -0.099 0.000 0.859 398 V CB 1.716 33.465 31.823 -0.124 0.000 0.988 398 V HN 0.594 nan 8.190 nan 0.000 0.431 399 Q N 4.727 124.469 119.800 -0.096 0.000 2.394 399 Q HA 0.494 4.834 4.340 0.000 0.000 0.259 399 Q C -1.325 174.607 176.000 -0.113 0.000 1.021 399 Q CA -0.843 54.908 55.803 -0.086 0.000 0.805 399 Q CB 2.234 30.932 28.738 -0.067 0.000 1.226 399 Q HN 0.420 nan 8.270 nan 0.000 0.476 400 L N 2.759 123.915 121.223 -0.111 0.000 2.292 400 L HA 0.309 4.649 4.340 0.000 0.000 0.284 400 L C -0.486 176.331 176.870 -0.089 0.000 1.065 400 L CA -0.372 54.387 54.840 -0.134 0.000 0.806 400 L CB 1.822 43.803 42.059 -0.130 0.000 1.175 400 L HN 0.385 nan 8.230 nan 0.000 0.431 401 V N 6.196 126.052 119.914 -0.096 0.000 2.284 401 V HA 0.384 4.504 4.120 0.000 0.000 0.274 401 V C -0.027 176.036 176.094 -0.052 0.000 1.023 401 V CA -0.482 61.792 62.300 -0.043 0.000 0.808 401 V CB 1.162 32.960 31.823 -0.042 0.000 1.035 401 V HN 0.484 nan 8.190 nan 0.000 0.445 402 I N 8.427 128.974 120.570 -0.039 0.000 2.385 402 I HA 0.409 4.579 4.170 0.000 0.000 0.294 402 I C -2.072 174.033 176.117 -0.020 0.000 0.988 402 I CA -1.930 59.346 61.300 -0.040 0.000 1.265 402 I CB 1.868 39.839 38.000 -0.049 0.000 1.388 402 I HN 0.393 nan 8.210 nan 0.000 0.480 403 P HA 0.267 nan 4.420 nan 0.000 0.287 403 P C -1.273 176.022 177.300 -0.009 0.000 1.281 403 P CA -0.227 62.868 63.100 -0.008 0.000 0.781 403 P CB 1.060 32.756 31.700 -0.007 0.000 0.903 404 V N 0.274 120.183 119.914 -0.007 0.000 2.817 404 V HA 0.477 4.597 4.120 0.000 0.000 0.303 404 V C 0.316 176.408 176.094 -0.003 0.000 1.151 404 V CA -0.760 61.536 62.300 -0.006 0.000 0.929 404 V CB 1.479 33.295 31.823 -0.012 0.000 1.030 404 V HN 0.503 nan 8.190 nan 0.000 0.427 405 S N 0.573 116.273 115.700 0.000 0.000 2.526 405 S HA 0.346 4.817 4.470 0.000 0.000 0.245 405 S C 0.347 174.948 174.600 0.002 0.000 1.103 405 S CA -0.307 57.894 58.200 0.002 0.000 1.095 405 S CB -0.214 62.988 63.200 0.003 0.000 0.826 405 S HN 0.857 nan 8.310 nan 0.000 0.468 406 E N 0.935 121.136 120.200 0.001 0.000 2.481 406 E HA 0.129 4.479 4.350 0.000 0.000 0.198 406 E C 0.893 177.495 176.600 0.003 0.000 1.027 406 E CA 0.406 56.808 56.400 0.004 0.000 0.900 406 E CB 0.217 29.921 29.700 0.006 0.000 0.993 406 E HN 0.544 nan 8.360 nan 0.000 0.482 407 S N -0.430 115.270 115.700 0.000 0.000 1.616 407 S HA -0.266 4.204 4.470 0.000 0.000 0.237 407 S C 0.057 174.655 174.600 -0.004 0.000 0.811 407 S CA 1.183 59.382 58.200 -0.001 0.000 1.381 407 S CB -1.187 62.014 63.200 0.002 0.000 1.728 407 S HN 0.569 nan 8.310 nan 0.000 0.522 408 A N 0.016 122.837 122.820 0.002 0.000 2.594 408 A HA 0.783 5.103 4.320 0.000 0.000 0.295 408 A C -1.025 176.572 177.584 0.020 0.000 1.071 408 A CA 0.209 52.250 52.037 0.007 0.000 0.685 408 A CB 2.205 21.213 19.000 0.013 0.000 1.285 408 A HN 1.247 nan 8.150 nan 0.000 0.405 409 V N 1.393 121.325 119.914 0.029 0.000 2.733 409 V HA 0.555 4.676 4.120 0.000 0.000 0.306 409 V C -1.663 174.491 176.094 0.100 0.000 1.084 409 V CA -0.426 61.900 62.300 0.043 0.000 0.905 409 V CB 1.875 33.693 31.823 -0.008 0.000 1.010 409 V HN 0.951 nan 8.190 nan 0.000 0.424 410 F N 6.835 126.764 119.950 -0.035 0.000 2.410 410 F HA 0.694 5.221 4.527 0.000 0.000 0.349 410 F C -0.234 175.541 175.800 -0.042 0.000 1.117 410 F CA -0.826 57.152 58.000 -0.036 0.000 1.104 410 F CB 0.871 39.854 39.000 -0.028 0.000 1.122 410 F HN 0.325 nan 8.300 nan 0.000 0.483 411 I N 6.385 126.547 120.570 -0.680 0.000 2.404 411 I HA 0.365 4.535 4.170 0.000 0.000 0.293 411 I C -0.651 174.977 176.117 -0.815 0.000 0.992 411 I CA -0.835 60.131 61.300 -0.557 0.000 1.149 411 I CB 1.781 39.587 38.000 -0.322 0.000 1.315 411 I HN 0.478 nan 8.210 nan 0.000 0.446 412 K N 7.064 127.134 120.400 -0.550 0.000 2.463 412 K HA 0.527 4.847 4.320 0.000 0.000 0.255 412 K C -1.091 175.352 176.600 -0.263 0.000 0.942 412 K CA -0.722 55.320 56.287 -0.409 0.000 0.814 412 K CB 1.940 34.299 32.500 -0.234 0.000 1.122 412 K HN 0.648 nan 8.250 nan 0.000 0.425 413 R N 3.168 123.530 120.500 -0.229 0.000 2.711 413 R HA 0.335 4.675 4.340 0.000 0.000 0.284 413 R C -1.176 175.000 176.300 -0.207 0.000 0.968 413 R CA -0.461 55.506 56.100 -0.221 0.000 0.924 413 R CB 1.652 31.838 30.300 -0.190 0.000 1.162 413 R HN 0.606 nan 8.270 nan 0.000 0.465 414 Q N 3.274 122.887 119.800 -0.312 0.000 2.305 414 Q HA 0.394 4.734 4.340 0.000 0.000 0.271 414 Q C -1.301 174.538 176.000 -0.268 0.000 1.046 414 Q CA -1.029 54.605 55.803 -0.282 0.000 0.798 414 Q CB 2.615 31.139 28.738 -0.356 0.000 1.286 414 Q HN 0.620 nan 8.270 nan 0.000 0.435 415 I N 0.421 120.992 120.570 0.001 0.000 2.466 415 I HA 0.636 4.806 4.170 0.000 0.000 0.289 415 I C -1.091 175.179 176.117 0.255 0.000 1.026 415 I CA -0.874 60.498 61.300 0.121 0.000 1.078 415 I CB 1.881 39.928 38.000 0.078 0.000 1.249 415 I HN 0.338 nan 8.210 nan 0.000 0.429 416 V N 5.090 125.205 119.914 0.335 0.000 2.448 416 V HA 0.863 4.983 4.120 0.000 0.000 0.295 416 V C -0.702 175.541 176.094 0.249 0.000 1.025 416 V CA 0.005 62.457 62.300 0.254 0.000 0.859 416 V CB 0.857 32.782 31.823 0.171 0.000 0.988 416 V HN 1.149 nan 8.190 nan 0.000 0.431 417 N N 3.008 121.841 118.700 0.222 0.000 3.649 417 N HA 0.394 5.134 4.740 0.000 0.000 0.342 417 N C 0.534 176.124 175.510 0.133 0.000 1.609 417 N CA -0.372 52.781 53.050 0.171 0.000 0.692 417 N CB 0.295 38.876 38.487 0.157 0.000 2.712 417 N HN 0.349 nan 8.380 nan 0.000 0.598 418 E N -0.677 119.579 120.200 0.093 0.000 2.285 418 E HA -0.012 4.338 4.350 0.000 0.000 0.194 418 E C 0.883 177.491 176.600 0.013 0.000 0.997 418 E CA 1.036 57.484 56.400 0.080 0.000 0.845 418 E CB 0.042 29.784 29.700 0.070 0.000 0.782 418 E HN 0.462 nan 8.360 nan 0.000 0.491 419 Q N -0.879 118.873 119.800 -0.079 0.000 2.263 419 Q HA 0.129 4.469 4.340 0.000 0.000 0.196 419 Q C 0.019 175.856 176.000 -0.271 0.000 0.965 419 Q CA 0.813 56.437 55.803 -0.298 0.000 0.851 419 Q CB 0.204 28.582 28.738 -0.601 0.000 0.948 419 Q HN 0.217 nan 8.270 nan 0.000 0.516 420 Y N -1.135 119.230 120.300 0.108 0.000 2.387 420 Y HA 0.471 5.021 4.550 0.000 0.000 0.330 420 Y C 1.222 177.192 175.900 0.118 0.000 1.133 420 Y CA -0.382 57.794 58.100 0.128 0.000 1.152 420 Y CB 1.870 40.434 38.460 0.173 0.000 1.215 420 Y HN 0.355 nan 8.280 nan 0.000 0.466 421 G N 2.125 111.093 108.800 0.279 0.000 2.155 421 G HA2 -0.364 3.596 3.960 0.000 0.000 0.257 421 G HA3 -0.364 3.596 3.960 0.000 0.000 0.257 421 G C -0.286 174.765 174.900 0.251 0.000 0.983 421 G CA 0.322 45.551 45.100 0.215 0.000 0.676 421 G HN 0.734 nan 8.290 nan 0.000 0.528 422 N N -0.412 118.402 118.700 0.190 0.000 2.626 422 N HA 0.651 5.391 4.740 0.000 0.000 0.249 422 N C 1.118 176.691 175.510 0.106 0.000 1.021 422 N CA 0.300 53.437 53.050 0.145 0.000 0.886 422 N CB 0.641 39.215 38.487 0.146 0.000 1.149 422 N HN 0.285 nan 8.380 nan 0.000 0.517 423 A N 2.816 125.671 122.820 0.057 0.000 2.030 423 A HA -0.028 4.292 4.320 0.000 0.000 0.215 423 A C 1.731 179.271 177.584 -0.073 0.000 1.164 423 A CA 0.086 52.169 52.037 0.076 0.000 0.697 423 A CB -0.616 18.526 19.000 0.238 0.000 0.827 423 A HN 0.894 nan 8.150 nan 0.000 0.457 424 W N 1.464 122.352 121.300 -0.687 0.000 2.321 424 W HA -0.236 4.424 4.660 0.000 0.000 0.306 424 W C 2.313 178.819 176.519 -0.022 0.000 1.217 424 W CA 2.223 59.204 57.345 -0.608 0.000 1.257 424 W CB -0.154 28.955 29.460 -0.584 0.000 1.145 424 W HN 0.313 nan 8.180 nan 0.000 0.509 425 R N 0.002 120.492 120.500 -0.016 0.000 2.073 425 R HA -0.160 4.180 4.340 0.000 0.000 0.234 425 R C 1.805 178.027 176.300 -0.130 0.000 1.134 425 R CA 2.283 58.286 56.100 -0.162 0.000 0.952 425 R CB -0.796 29.489 30.300 -0.024 0.000 0.850 425 R HN 0.219 nan 8.270 nan 0.000 0.433 426 V N -0.068 119.844 119.914 -0.003 0.000 2.548 426 V HA -0.188 3.932 4.120 0.000 0.000 0.249 426 V C 1.925 178.061 176.094 0.070 0.000 1.055 426 V CA 1.519 63.836 62.300 0.028 0.000 1.065 426 V CB -0.725 31.145 31.823 0.079 0.000 0.681 426 V HN 0.540 nan 8.190 nan 0.000 0.462 427 W N 1.653 122.927 121.300 -0.044 0.000 2.374 427 W HA -0.174 4.486 4.660 0.000 0.000 0.288 427 W C 2.200 178.673 176.519 -0.078 0.000 1.218 427 W CA 1.600 58.958 57.345 0.022 0.000 1.245 427 W CB -0.086 29.506 29.460 0.220 0.000 1.126 427 W HN 0.111 nan 8.180 nan 0.000 0.545 428 K N -0.039 120.137 120.400 -0.373 0.000 2.057 428 K HA -0.188 4.132 4.320 0.000 0.000 0.206 428 K C 2.151 178.514 176.600 -0.396 0.000 1.050 428 K CA 1.987 57.910 56.287 -0.607 0.000 0.935 428 K CB -0.409 31.735 32.500 -0.593 0.000 0.715 428 K HN 0.247 nan 8.250 nan 0.000 0.439 429 Q N 0.155 119.806 119.800 -0.247 0.000 2.170 429 Q HA -0.092 4.249 4.340 0.000 0.000 0.203 429 Q C 1.861 177.771 176.000 -0.149 0.000 0.976 429 Q CA 1.337 57.039 55.803 -0.168 0.000 0.858 429 Q CB -0.106 28.569 28.738 -0.105 0.000 0.907 429 Q HN 0.339 nan 8.270 nan 0.000 0.433 430 M N -0.878 118.635 119.600 -0.145 0.000 2.632 430 M HA 0.017 4.497 4.480 0.000 0.000 0.256 430 M C 0.724 176.921 176.300 -0.171 0.000 1.080 430 M CA 1.011 56.243 55.300 -0.112 0.000 1.084 430 M CB 0.336 32.913 32.600 -0.039 0.000 1.439 430 M HN 0.438 nan 8.290 nan 0.000 0.509 431 G N 1.051 109.682 108.800 -0.282 0.000 2.145 431 G HA2 -0.216 3.744 3.960 0.000 0.000 0.176 431 G HA3 -0.216 3.744 3.960 0.000 0.000 0.176 431 G C -0.033 174.633 174.900 -0.391 0.000 1.013 431 G CA -0.393 44.545 45.100 -0.270 0.000 0.689 431 G HN 0.452 nan 8.290 nan 0.000 0.506 432 R N -1.384 118.656 120.500 -0.766 0.000 3.158 432 R HA -0.160 4.181 4.340 0.000 0.000 0.244 432 R C -2.039 174.042 176.300 -0.365 0.000 0.900 432 R CA 0.838 56.191 56.100 -1.244 0.000 0.618 432 R CB -1.537 28.173 30.300 -0.984 0.000 1.061 432 R HN 0.532 nan 8.270 nan 0.000 0.471 433 P HA -0.092 nan 4.420 nan 0.000 0.261 433 P C 0.297 177.719 177.300 0.204 0.000 1.183 433 P CA 0.443 63.589 63.100 0.076 0.000 0.761 433 P CB 0.513 32.287 31.700 0.124 0.000 0.785 434 R N 2.217 122.634 120.500 -0.139 0.000 2.075 434 R HA -0.010 4.330 4.340 0.000 0.000 0.232 434 R C 0.352 176.242 176.300 -0.684 0.000 1.126 434 R CA 1.387 57.133 56.100 -0.591 0.000 0.963 434 R CB -0.204 29.269 30.300 -1.377 0.000 0.858 434 R HN 0.449 nan 8.270 nan 0.000 0.435 435 F N 1.593 121.634 119.950 0.152 0.000 2.531 435 F HA 0.344 4.871 4.527 0.000 0.000 0.333 435 F C -2.096 173.764 175.800 0.100 0.000 1.292 435 F CA -3.399 54.667 58.000 0.111 0.000 1.184 435 F CB 0.286 39.331 39.000 0.076 0.000 1.426 435 F HN -0.163 nan 8.300 nan 0.000 0.559 436 P HA 0.131 nan 4.420 nan 0.000 0.269 436 P C 0.343 177.680 177.300 0.062 0.000 1.215 436 P CA -0.076 63.093 63.100 0.116 0.000 0.780 436 P CB 0.959 32.715 31.700 0.094 0.000 0.898 437 S N 2.085 117.812 115.700 0.046 0.000 2.598 437 S HA 0.071 4.541 4.470 0.000 0.000 0.256 437 S C 1.330 175.905 174.600 -0.042 0.000 1.350 437 S CA -0.265 57.945 58.200 0.017 0.000 0.984 437 S CB 0.563 63.777 63.200 0.024 0.000 0.930 437 S HN 0.384 nan 8.310 nan 0.000 0.577 438 R N 0.567 121.044 120.500 -0.038 0.000 2.073 438 R HA -0.088 4.252 4.340 0.000 0.000 0.229 438 R C 2.598 178.870 176.300 -0.047 0.000 1.120 438 R CA 1.610 57.670 56.100 -0.066 0.000 0.967 438 R CB -0.628 29.657 30.300 -0.024 0.000 0.862 438 R HN 0.699 nan 8.270 nan 0.000 0.436 439 Q N 0.692 120.482 119.800 -0.016 0.000 2.112 439 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 439 Q C 2.120 178.122 176.000 0.002 0.000 0.987 439 Q CA 2.096 57.898 55.803 -0.001 0.000 0.858 439 Q CB -0.356 28.387 28.738 0.008 0.000 0.905 439 Q HN 0.374 nan 8.270 nan 0.000 0.420 440 A N -0.044 122.778 122.820 0.002 0.000 1.873 440 A HA -0.138 4.182 4.320 0.000 0.000 0.215 440 A C 2.348 179.943 177.584 0.017 0.000 1.186 440 A CA 1.432 53.483 52.037 0.025 0.000 0.616 440 A CB -0.839 18.186 19.000 0.042 0.000 0.823 440 A HN 0.232 nan 8.150 nan 0.000 0.442 441 V N 0.285 120.165 119.914 -0.057 0.000 2.392 441 V HA -0.217 3.903 4.120 0.000 0.000 0.249 441 V C 2.601 178.675 176.094 -0.032 0.000 1.059 441 V CA 2.237 64.471 62.300 -0.110 0.000 1.051 441 V CB -0.639 30.969 31.823 -0.358 0.000 0.658 441 V HN 0.499 nan 8.190 nan 0.000 0.455 442 E N -0.318 119.871 120.200 -0.020 0.000 2.107 442 E HA -0.120 4.230 4.350 0.000 0.000 0.191 442 E C 2.370 178.989 176.600 0.031 0.000 0.982 442 E CA 1.461 57.865 56.400 0.007 0.000 0.809 442 E CB -0.657 29.046 29.700 0.006 0.000 0.756 442 E HN 0.536 nan 8.360 nan 0.000 0.459 443 T N 1.842 116.419 114.554 0.038 0.000 2.746 443 T HA -0.082 4.268 4.350 0.000 0.000 0.267 443 T C 2.025 176.773 174.700 0.081 0.000 1.039 443 T CA 0.745 62.878 62.100 0.056 0.000 1.142 443 T CB -0.188 68.713 68.868 0.055 0.000 0.866 443 T HN 0.087 nan 8.240 nan 0.000 0.444 444 L N 0.418 121.699 121.223 0.096 0.000 2.046 444 L HA -0.078 4.262 4.340 0.000 0.000 0.208 444 L C 2.845 179.795 176.870 0.132 0.000 1.077 444 L CA 1.381 56.310 54.840 0.148 0.000 0.747 444 L CB -0.441 41.734 42.059 0.192 0.000 0.896 444 L HN 0.189 nan 8.230 nan 0.000 0.432 445 R N -0.021 120.530 120.500 0.085 0.000 2.092 445 R HA -0.205 4.135 4.340 0.000 0.000 0.231 445 R C 2.304 178.649 176.300 0.075 0.000 1.119 445 R CA 1.457 57.595 56.100 0.064 0.000 0.970 445 R CB -0.117 30.202 30.300 0.031 0.000 0.864 445 R HN 0.370 nan 8.270 nan 0.000 0.440 446 Q N -0.041 119.802 119.800 0.072 0.000 2.119 446 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 446 Q C 1.845 177.899 176.000 0.091 0.000 0.972 446 Q CA 1.322 57.167 55.803 0.069 0.000 0.847 446 Q CB 0.247 29.019 28.738 0.056 0.000 0.903 446 Q HN 0.272 nan 8.270 nan 0.000 0.433 447 V N 0.607 120.585 119.914 0.107 0.000 2.591 447 V HA -0.111 4.009 4.120 0.000 0.000 0.249 447 V C 2.062 178.254 176.094 0.163 0.000 1.053 447 V CA 1.390 63.769 62.300 0.132 0.000 1.068 447 V CB -0.326 31.571 31.823 0.123 0.000 0.689 447 V HN 0.470 nan 8.190 nan 0.000 0.462 448 A N -0.879 122.040 122.820 0.166 0.000 2.216 448 A HA -0.056 4.264 4.320 0.000 0.000 0.214 448 A C 1.162 178.940 177.584 0.322 0.000 1.160 448 A CA 0.567 52.734 52.037 0.217 0.000 0.725 448 A CB -0.269 18.821 19.000 0.150 0.000 0.784 448 A HN 0.538 nan 8.150 nan 0.000 0.472 449 Q N 0.277 120.206 119.800 0.214 0.000 2.327 449 Q HA 0.325 4.665 4.340 0.000 0.000 0.254 449 Q C -2.615 173.430 176.000 0.074 0.000 0.952 449 Q CA -2.502 53.413 55.803 0.186 0.000 0.884 449 Q CB -0.144 28.663 28.738 0.116 0.000 1.224 449 Q HN 0.173 nan 8.270 nan 0.000 0.422 450 P HA -0.019 nan 4.420 nan 0.000 0.271 450 P C -0.266 177.030 177.300 -0.008 0.000 1.218 450 P CA -0.065 63.000 63.100 -0.058 0.000 0.780 450 P CB 0.412 32.123 31.700 0.019 0.000 0.901 451 H N 2.123 121.150 119.070 -0.072 0.000 2.886 451 H HA 0.125 4.681 4.556 0.000 0.000 0.329 451 H C -0.689 174.535 175.328 -0.174 0.000 1.044 451 H CA 0.532 56.423 56.048 -0.261 0.000 1.456 451 H CB 0.316 29.639 29.762 -0.730 0.000 1.464 451 H HN 0.039 nan 8.280 nan 0.000 0.573 452 V N 7.708 127.532 119.914 -0.151 0.000 2.459 452 V HA 0.305 4.425 4.120 0.000 0.000 0.295 452 V C 0.139 176.275 176.094 0.070 0.000 1.029 452 V CA -0.581 61.706 62.300 -0.022 0.000 0.874 452 V CB 1.558 33.348 31.823 -0.055 0.000 0.985 452 V HN 0.723 nan 8.190 nan 0.000 0.438 453 M N 4.314 123.923 119.600 0.016 0.000 2.395 453 M HA 0.631 5.111 4.480 0.000 0.000 0.307 453 M C -0.331 175.908 176.300 -0.102 0.000 1.091 453 M CA -0.337 54.952 55.300 -0.019 0.000 0.919 453 M CB 2.571 35.134 32.600 -0.062 0.000 1.662 453 M HN 0.796 nan 8.290 nan 0.000 0.440 454 T N -0.487 114.010 114.554 -0.096 0.000 2.916 454 T HA 0.904 5.254 4.350 0.000 0.000 0.292 454 T C -0.967 173.638 174.700 -0.159 0.000 1.055 454 T CA -0.819 61.153 62.100 -0.214 0.000 1.009 454 T CB 2.363 71.202 68.868 -0.049 0.000 1.118 454 T HN 0.830 nan 8.240 nan 0.000 0.497 455 E N 0.400 120.442 120.200 -0.263 0.000 2.423 455 E HA 0.422 4.772 4.350 0.000 0.000 0.280 455 E C -1.498 175.068 176.600 -0.056 0.000 1.030 455 E CA -1.118 55.222 56.400 -0.099 0.000 0.812 455 E CB 1.564 31.208 29.700 -0.093 0.000 1.313 455 E HN 0.687 nan 8.360 nan 0.000 0.456 456 Q N 1.193 121.028 119.800 0.059 0.000 2.282 456 Q HA 0.478 4.818 4.340 0.000 0.000 0.260 456 Q C -1.275 174.727 176.000 0.003 0.000 0.964 456 Q CA -0.992 54.860 55.803 0.082 0.000 0.880 456 Q CB 1.489 30.296 28.738 0.114 0.000 1.286 456 Q HN 0.470 nan 8.270 nan 0.000 0.445 457 R N 2.419 122.910 120.500 -0.016 0.000 2.476 457 R HA 0.363 4.703 4.340 0.000 0.000 0.305 457 R C -1.253 175.021 176.300 -0.044 0.000 0.965 457 R CA -0.406 55.662 56.100 -0.054 0.000 0.867 457 R CB 1.027 31.271 30.300 -0.094 0.000 1.176 457 R HN 0.598 nan 8.270 nan 0.000 0.447 458 R N 2.058 122.530 120.500 -0.048 0.000 2.582 458 R HA 0.501 4.841 4.340 0.000 0.000 0.271 458 R C -0.241 176.020 176.300 -0.065 0.000 1.078 458 R CA -0.020 56.056 56.100 -0.041 0.000 1.127 458 R CB 1.003 31.285 30.300 -0.030 0.000 1.038 458 R HN 0.709 nan 8.270 nan 0.000 0.500 459 A N 1.608 124.402 122.820 -0.045 0.000 2.354 459 A HA 0.324 4.645 4.320 0.000 0.000 0.269 459 A C -0.403 177.164 177.584 -0.027 0.000 1.109 459 A CA -0.132 51.878 52.037 -0.045 0.000 0.800 459 A CB 0.664 19.650 19.000 -0.022 0.000 1.045 459 A HN 0.630 nan 8.150 nan 0.000 0.489 460 T N 1.863 116.410 114.554 -0.012 0.000 2.812 460 T HA 0.517 4.868 4.350 0.000 0.000 0.282 460 T C -0.741 174.000 174.700 0.068 0.000 0.990 460 T CA -0.048 62.078 62.100 0.043 0.000 0.960 460 T CB 1.084 70.012 68.868 0.100 0.000 0.948 460 T HN 0.706 nan 8.240 nan 0.000 0.438 461 D N 1.723 122.148 120.400 0.041 0.000 3.041 461 D HA -0.153 4.487 4.640 0.000 0.000 0.220 461 D C 1.183 177.497 176.300 0.023 0.000 1.157 461 D CA 2.004 56.022 54.000 0.031 0.000 0.876 461 D CB -1.442 39.378 40.800 0.034 0.000 1.107 461 D HN 1.281 nan 8.370 nan 0.000 0.422 462 G N -1.899 106.912 108.800 0.018 0.000 2.160 462 G HA2 -0.101 3.859 3.960 0.000 0.000 0.244 462 G HA3 -0.101 3.859 3.960 0.000 0.000 0.244 462 G C 0.123 175.030 174.900 0.013 0.000 1.022 462 G CA 0.286 45.392 45.100 0.011 0.000 0.741 462 G HN 0.826 nan 8.290 nan 0.000 0.508 463 V N -0.686 119.243 119.914 0.024 0.000 3.147 463 V HA 0.804 4.924 4.120 0.000 0.000 0.306 463 V C -0.960 175.142 176.094 0.013 0.000 1.209 463 V CA -0.968 61.354 62.300 0.036 0.000 1.023 463 V CB 2.253 34.118 31.823 0.070 0.000 1.059 463 V HN 0.336 nan 8.190 nan 0.000 0.435 464 I N 3.366 123.931 120.570 -0.009 0.000 2.466 464 I HA 0.533 4.703 4.170 0.000 0.000 0.289 464 I C -0.812 175.273 176.117 -0.053 0.000 1.026 464 I CA -0.197 61.035 61.300 -0.113 0.000 1.078 464 I CB 1.622 39.560 38.000 -0.104 0.000 1.249 464 I HN 0.663 nan 8.210 nan 0.000 0.429 465 H N 7.520 126.557 119.070 -0.055 0.000 2.623 465 H HA 0.439 4.995 4.556 0.000 0.000 0.299 465 H C -0.961 174.326 175.328 -0.068 0.000 1.052 465 H CA -0.870 55.140 56.048 -0.063 0.000 1.231 465 H CB 0.668 30.396 29.762 -0.056 0.000 1.389 465 H HN 0.384 nan 8.280 nan 0.000 0.469 466 L N 2.961 124.174 121.223 -0.017 0.000 2.280 466 L HA 0.189 4.529 4.340 0.000 0.000 0.287 466 L C 0.422 177.260 176.870 -0.054 0.000 1.023 466 L CA -0.595 54.208 54.840 -0.062 0.000 0.819 466 L CB 1.506 43.511 42.059 -0.089 0.000 1.212 466 L HN 0.560 nan 8.230 nan 0.000 0.420 467 S N 5.882 121.552 115.700 -0.051 0.000 2.438 467 S HA 0.626 5.096 4.470 0.000 0.000 0.293 467 S C -0.564 173.998 174.600 -0.064 0.000 1.141 467 S CA -0.533 57.637 58.200 -0.050 0.000 1.080 467 S CB 0.344 63.523 63.200 -0.034 0.000 0.978 467 S HN 0.460 nan 8.310 nan 0.000 0.479 468 I N 5.199 125.726 120.570 -0.070 0.000 2.411 468 I HA 0.324 4.494 4.170 0.000 0.000 0.284 468 I C -0.865 175.214 176.117 -0.062 0.000 1.012 468 I CA -0.891 60.363 61.300 -0.076 0.000 1.119 468 I CB 1.987 39.932 38.000 -0.093 0.000 1.261 468 I HN 0.357 nan 8.210 nan 0.000 0.448 469 V N 6.990 126.873 119.914 -0.051 0.000 2.364 469 V HA 0.338 4.458 4.120 0.000 0.000 0.272 469 V C 0.313 176.393 176.094 -0.023 0.000 1.036 469 V CA -0.478 61.801 62.300 -0.035 0.000 0.880 469 V CB 1.149 32.955 31.823 -0.029 0.000 0.991 469 V HN 0.474 nan 8.190 nan 0.000 0.460 470 L N 4.770 125.984 121.223 -0.015 0.000 2.312 470 L HA 0.532 4.872 4.340 0.000 0.000 0.281 470 L C 0.747 177.632 176.870 0.025 0.000 1.070 470 L CA 0.118 54.965 54.840 0.012 0.000 0.805 470 L CB 1.943 44.010 42.059 0.013 0.000 1.174 470 L HN 0.828 nan 8.230 nan 0.000 0.434 471 S N 2.400 118.128 115.700 0.047 0.000 2.758 471 S HA 0.319 4.789 4.470 0.000 0.000 0.292 471 S C -0.128 174.509 174.600 0.062 0.000 1.131 471 S CA -0.921 57.306 58.200 0.046 0.000 0.997 471 S CB 1.403 64.629 63.200 0.044 0.000 1.111 471 S HN 0.534 nan 8.310 nan 0.000 0.552 472 K N 1.284 121.718 120.400 0.056 0.000 2.477 472 K HA -0.107 4.213 4.320 0.000 0.000 0.275 472 K C -0.349 176.307 176.600 0.094 0.000 1.054 472 K CA 0.667 56.995 56.287 0.068 0.000 1.135 472 K CB -0.489 32.046 32.500 0.059 0.000 0.854 472 K HN 0.639 nan 8.250 nan 0.000 0.484 473 N N 2.294 121.061 118.700 0.112 0.000 2.738 473 N HA -0.214 4.526 4.740 0.000 0.000 0.249 473 N C -0.829 174.777 175.510 0.160 0.000 1.047 473 N CA 1.166 54.300 53.050 0.140 0.000 0.707 473 N CB -0.783 37.777 38.487 0.121 0.000 0.937 473 N HN 0.731 nan 8.380 nan 0.000 0.545 474 E N 0.017 120.318 120.200 0.168 0.000 2.175 474 E HA 0.484 4.834 4.350 0.000 0.000 0.278 474 E C -0.660 176.086 176.600 0.243 0.000 0.969 474 E CA -0.701 55.811 56.400 0.186 0.000 0.796 474 E CB 1.197 30.983 29.700 0.143 0.000 1.104 474 E HN 0.025 nan 8.360 nan 0.000 0.395 475 V N 3.519 123.610 119.914 0.294 0.000 2.513 475 V HA 0.500 4.620 4.120 0.000 0.000 0.299 475 V C -0.070 176.249 176.094 0.374 0.000 1.035 475 V CA -0.632 61.896 62.300 0.381 0.000 0.889 475 V CB 1.709 33.780 31.823 0.414 0.000 0.988 475 V HN 0.784 nan 8.190 nan 0.000 0.440 476 T N 5.148 119.821 114.554 0.197 0.000 2.971 476 T HA 0.492 4.842 4.350 0.000 0.000 0.304 476 T C -1.380 173.106 174.700 -0.357 0.000 1.038 476 T CA -0.404 61.621 62.100 -0.124 0.000 1.007 476 T CB 1.259 70.076 68.868 -0.085 0.000 1.055 476 T HN 0.610 nan 8.240 nan 0.000 0.451 477 L N 6.706 127.428 121.223 -0.835 0.000 2.289 477 L HA 0.684 5.024 4.340 0.000 0.000 0.285 477 L C -1.115 175.508 176.870 -0.412 0.000 1.049 477 L CA -0.780 53.674 54.840 -0.642 0.000 0.804 477 L CB 0.747 42.272 42.059 -0.889 0.000 1.195 477 L HN 0.690 nan 8.230 nan 0.000 0.428 478 I N 4.306 124.710 120.570 -0.276 0.000 2.498 478 I HA 0.356 4.526 4.170 0.000 0.000 0.290 478 I C -0.799 175.214 176.117 -0.173 0.000 1.032 478 I CA -0.630 60.538 61.300 -0.219 0.000 1.073 478 I CB 2.353 40.240 38.000 -0.187 0.000 1.251 478 I HN 0.600 nan 8.210 nan 0.000 0.426 479 E N 6.301 126.406 120.200 -0.159 0.000 2.210 479 E HA 0.611 4.961 4.350 0.000 0.000 0.266 479 E C -1.254 175.278 176.600 -0.112 0.000 0.883 479 E CA -0.581 55.755 56.400 -0.107 0.000 0.761 479 E CB 2.933 32.593 29.700 -0.066 0.000 1.156 479 E HN 0.397 nan 8.360 nan 0.000 0.412 480 I N 3.093 123.619 120.570 -0.073 0.000 2.410 480 I HA 0.227 4.397 4.170 0.000 0.000 0.286 480 I C -0.268 175.846 176.117 -0.005 0.000 1.009 480 I CA -0.449 60.815 61.300 -0.059 0.000 1.111 480 I CB 1.249 39.209 38.000 -0.067 0.000 1.262 480 I HN 0.355 nan 8.210 nan 0.000 0.443 481 E N 5.473 125.697 120.200 0.041 0.000 2.244 481 E HA 0.334 4.684 4.350 0.000 0.000 0.266 481 E C -1.060 175.584 176.600 0.072 0.000 0.914 481 E CA -1.074 55.368 56.400 0.071 0.000 0.794 481 E CB 2.077 31.849 29.700 0.121 0.000 1.210 481 E HN 0.496 nan 8.360 nan 0.000 0.414 482 Q N 1.515 121.344 119.800 0.049 0.000 2.300 482 Q HA 0.091 4.431 4.340 0.000 0.000 0.280 482 Q C -0.855 175.175 176.000 0.049 0.000 1.033 482 Q CA -0.152 55.675 55.803 0.040 0.000 0.903 482 Q CB 0.796 29.549 28.738 0.025 0.000 1.195 482 Q HN 0.326 nan 8.270 nan 0.000 0.386 483 V N 6.106 126.049 119.914 0.048 0.000 2.408 483 V HA 0.205 4.325 4.120 0.000 0.000 0.267 483 V C 0.097 176.200 176.094 0.014 0.000 1.047 483 V CA -0.182 62.136 62.300 0.031 0.000 0.937 483 V CB 0.902 32.749 31.823 0.040 0.000 0.999 483 V HN 0.749 nan 8.190 nan 0.000 0.472 484 R N 3.255 123.758 120.500 0.005 0.000 2.296 484 R HA 0.218 4.558 4.340 0.000 0.000 0.327 484 R C -0.370 175.934 176.300 0.006 0.000 1.137 484 R CA -0.542 55.561 56.100 0.006 0.000 1.020 484 R CB 0.294 30.596 30.300 0.003 0.000 1.110 484 R HN 0.624 nan 8.270 nan 0.000 0.499 485 D N 2.353 122.760 120.400 0.012 0.000 2.371 485 D HA -0.022 4.618 4.640 0.000 0.000 0.256 485 D C 0.277 176.602 176.300 0.041 0.000 1.193 485 D CA 0.267 54.277 54.000 0.018 0.000 0.881 485 D CB 0.899 41.707 40.800 0.014 0.000 1.143 485 D HN 0.462 nan 8.370 nan 0.000 0.473 486 E N 1.648 121.894 120.200 0.076 0.000 2.481 486 E HA 0.009 4.359 4.350 0.000 0.000 0.198 486 E C 1.212 177.969 176.600 0.261 0.000 1.027 486 E CA 0.006 56.486 56.400 0.133 0.000 0.900 486 E CB 0.482 30.278 29.700 0.159 0.000 0.993 486 E HN 0.453 nan 8.360 nan 0.000 0.482 487 T N 0.745 115.418 114.554 0.199 0.000 2.759 487 T HA -0.191 4.159 4.350 0.000 0.000 0.269 487 T C 2.145 176.978 174.700 0.222 0.000 1.042 487 T CA 1.692 63.919 62.100 0.212 0.000 1.140 487 T CB -0.197 68.687 68.868 0.028 0.000 0.864 487 T HN 0.298 nan 8.240 nan 0.000 0.455 488 S N 1.697 117.469 115.700 0.120 0.000 2.419 488 S HA -0.182 4.288 4.470 0.000 0.000 0.235 488 S C 2.208 176.846 174.600 0.062 0.000 1.019 488 S CA 1.792 60.037 58.200 0.076 0.000 0.982 488 S CB -1.087 62.138 63.200 0.041 0.000 0.789 488 S HN 0.726 nan 8.310 nan 0.000 0.490 489 T N -2.137 112.447 114.554 0.049 0.000 3.023 489 T HA 0.024 4.374 4.350 0.000 0.000 0.266 489 T C 0.625 175.250 174.700 -0.126 0.000 1.093 489 T CA 0.197 62.256 62.100 -0.068 0.000 1.129 489 T CB -0.876 67.888 68.868 -0.174 0.000 0.899 489 T HN 0.479 nan 8.240 nan 0.000 0.491 490 Y N 2.618 122.909 120.300 -0.015 0.000 2.889 490 Y HA 0.429 4.979 4.550 0.000 0.000 0.367 490 Y C 0.412 176.305 175.900 -0.012 0.000 1.197 490 Y CA -1.012 57.079 58.100 -0.015 0.000 1.993 490 Y CB -0.952 37.497 38.460 -0.019 0.000 2.112 490 Y HN -0.014 nan 8.280 nan 0.000 0.413 491 V N 1.387 121.343 119.914 0.070 0.000 2.493 491 V HA 0.155 4.275 4.120 0.000 0.000 0.292 491 V C 1.248 177.372 176.094 0.051 0.000 1.016 491 V CA 1.272 63.601 62.300 0.049 0.000 1.097 491 V CB 0.301 32.134 31.823 0.016 0.000 0.947 491 V HN 0.945 nan 8.190 nan 0.000 0.479 492 G N 3.977 112.805 108.800 0.047 0.000 2.176 492 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 492 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 492 G C 0.125 175.052 174.900 0.044 0.000 0.979 492 G CA 0.190 45.312 45.100 0.038 0.000 0.641 492 G HN 0.819 nan 8.290 nan 0.000 0.530 493 L N 0.768 122.031 121.223 0.066 0.000 2.514 493 L HA 0.535 4.875 4.340 0.000 0.000 0.280 493 L C -0.329 176.550 176.870 0.016 0.000 1.223 493 L CA 0.674 55.543 54.840 0.049 0.000 0.864 493 L CB 0.706 42.797 42.059 0.053 0.000 1.118 493 L HN 0.146 nan 8.230 nan 0.000 0.494 494 D N 2.634 123.035 120.400 0.002 0.000 2.491 494 D HA 0.054 4.694 4.640 0.000 0.000 0.232 494 D C 0.072 176.373 176.300 0.001 0.000 1.334 494 D CA -0.391 53.611 54.000 0.003 0.000 0.909 494 D CB 0.598 41.406 40.800 0.014 0.000 1.513 494 D HN 0.594 nan 8.370 nan 0.000 0.514 495 D N 1.441 121.832 120.400 -0.014 0.000 2.280 495 D HA -0.135 4.505 4.640 0.000 0.000 0.206 495 D C 1.983 178.318 176.300 0.059 0.000 0.988 495 D CA 1.332 55.330 54.000 -0.004 0.000 0.886 495 D CB 0.070 40.860 40.800 -0.017 0.000 0.914 495 D HN 0.628 nan 8.370 nan 0.000 0.473 496 G N 0.714 109.543 108.800 0.049 0.000 2.479 496 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 496 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 496 G C 1.215 176.148 174.900 0.054 0.000 1.115 496 G CA 0.310 45.444 45.100 0.056 0.000 0.757 496 G HN 0.237 nan 8.290 nan 0.000 0.560 497 E N 0.102 120.329 120.200 0.045 0.000 2.403 497 E HA 0.151 4.501 4.350 0.000 0.000 0.188 497 E C 0.254 176.886 176.600 0.054 0.000 1.056 497 E CA -0.038 56.386 56.400 0.040 0.000 0.892 497 E CB 0.286 30.003 29.700 0.027 0.000 1.049 497 E HN 0.479 nan 8.360 nan 0.000 0.465 498 I N 1.306 121.930 120.570 0.091 0.000 2.354 498 I HA 0.101 4.271 4.170 0.000 0.000 0.292 498 I C 0.452 176.683 176.117 0.189 0.000 0.989 498 I CA -0.711 60.672 61.300 0.138 0.000 1.188 498 I CB 1.345 39.430 38.000 0.141 0.000 1.342 498 I HN -0.286 nan 8.210 nan 0.000 0.457 499 T N 4.751 119.384 114.554 0.132 0.000 2.658 499 T HA -0.111 4.239 4.350 0.000 0.000 0.252 499 T C 1.094 175.813 174.700 0.030 0.000 1.021 499 T CA 1.407 63.553 62.100 0.077 0.000 1.169 499 T CB -0.065 68.842 68.868 0.065 0.000 1.015 499 T HN 1.130 nan 8.240 nan 0.000 0.489 500 S N 1.418 117.063 115.700 -0.092 0.000 2.361 500 S HA -0.222 4.248 4.470 0.000 0.000 0.247 500 S C 0.160 174.491 174.600 -0.448 0.000 1.218 500 S CA 1.033 59.056 58.200 -0.294 0.000 1.502 500 S CB -2.116 60.828 63.200 -0.427 0.000 1.893 500 S HN 0.700 nan 8.310 nan 0.000 0.610 501 Y N 2.107 122.403 120.300 -0.006 0.000 2.374 501 Y HA 0.811 5.361 4.550 0.000 0.000 0.322 501 Y C 1.286 177.181 175.900 -0.009 0.000 1.275 501 Y CA -0.042 58.053 58.100 -0.008 0.000 1.307 501 Y CB 1.449 39.902 38.460 -0.012 0.000 1.282 501 Y HN 0.313 nan 8.280 nan 0.000 0.509 502 S N 0.000 115.786 115.700 0.144 0.000 2.498 502 S HA 0.000 4.470 4.470 0.000 0.000 0.327 502 S CA 0.000 58.242 58.200 0.070 0.000 1.107 502 S CB 0.000 63.222 63.200 0.037 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517