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_D 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 0.000 174.853 174.900 -0.078 0.000 0.946 2 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 3 V N -0.463 119.409 119.914 -0.071 0.000 2.406 3 V HA 0.635 4.755 4.120 0.000 0.000 0.272 3 V C 0.175 176.179 176.094 -0.151 0.000 1.043 3 V CA -0.877 61.369 62.300 -0.091 0.000 0.915 3 V CB 0.950 32.746 31.823 -0.045 0.000 0.988 3 V HN 0.612 nan 8.190 nan 0.000 0.466 4 V N 4.586 124.359 119.914 -0.235 0.000 2.347 4 V HA 0.381 4.502 4.120 0.000 0.000 0.280 4 V C 0.085 175.973 176.094 -0.342 0.000 1.021 4 V CA -0.564 61.494 62.300 -0.403 0.000 0.847 4 V CB 1.336 32.789 31.823 -0.617 0.000 0.990 4 V HN 0.873 nan 8.190 nan 0.000 0.444 5 N N 3.775 122.299 118.700 -0.293 0.000 2.558 5 N HA 0.234 4.974 4.740 0.000 0.000 0.233 5 N C -0.356 175.033 175.510 -0.202 0.000 1.038 5 N CA -0.115 52.821 53.050 -0.190 0.000 0.934 5 N CB 1.711 40.137 38.487 -0.101 0.000 1.175 5 N HN 0.441 nan 8.380 nan 0.000 0.512 6 V N 4.837 124.627 119.914 -0.206 0.000 2.450 6 V HA 0.077 4.197 4.120 0.000 0.000 0.281 6 V C -1.731 174.338 176.094 -0.042 0.000 1.019 6 V CA -1.011 61.215 62.300 -0.124 0.000 1.062 6 V CB 0.205 31.961 31.823 -0.112 0.000 0.979 6 V HN 0.403 nan 8.190 nan 0.000 0.477 7 P HA 0.070 nan 4.420 nan 0.000 0.267 7 P C 0.952 178.259 177.300 0.011 0.000 1.200 7 P CA 0.025 63.136 63.100 0.017 0.000 0.772 7 P CB 0.555 32.281 31.700 0.044 0.000 0.855 8 S N 0.766 116.470 115.700 0.007 0.000 2.402 8 S HA -0.083 4.388 4.470 0.000 0.000 0.229 8 S C 0.782 175.390 174.600 0.014 0.000 1.021 8 S CA 0.863 59.067 58.200 0.006 0.000 0.974 8 S CB -0.435 62.767 63.200 0.005 0.000 0.800 8 S HN 0.471 nan 8.310 nan 0.000 0.484 9 N N 0.012 118.724 118.700 0.020 0.000 2.381 9 N HA 0.604 5.344 4.740 0.000 0.000 0.294 9 N C -1.235 174.295 175.510 0.033 0.000 1.216 9 N CA -0.255 52.810 53.050 0.025 0.000 0.803 9 N CB 2.186 40.686 38.487 0.022 0.000 1.372 9 N HN 0.393 nan 8.380 nan 0.000 0.500 10 G N 0.741 109.562 108.800 0.035 0.000 2.741 10 G HA2 0.234 4.194 3.960 0.000 0.000 0.293 10 G HA3 0.234 4.194 3.960 0.000 0.000 0.293 10 G C 0.353 175.276 174.900 0.039 0.000 1.457 10 G CA -0.275 44.849 45.100 0.041 0.000 1.098 10 G HN 0.489 nan 8.290 nan 0.000 0.536 11 R N 1.039 121.561 120.500 0.036 0.000 2.073 11 R HA 0.041 4.381 4.340 0.000 0.000 0.229 11 R C 0.952 177.275 176.300 0.039 0.000 1.120 11 R CA 1.093 57.213 56.100 0.033 0.000 0.967 11 R CB -0.017 30.299 30.300 0.028 0.000 0.862 11 R HN 0.541 nan 8.270 nan 0.000 0.436 12 E N 1.388 121.615 120.200 0.044 0.000 2.343 12 E HA 0.116 4.466 4.350 0.000 0.000 0.269 12 E C -0.595 176.053 176.600 0.079 0.000 1.047 12 E CA -0.218 56.214 56.400 0.054 0.000 0.874 12 E CB 1.111 30.841 29.700 0.050 0.000 1.033 12 E HN 0.090 nan 8.360 nan 0.000 0.409 13 K N 2.384 122.836 120.400 0.088 0.000 2.307 13 K HA 0.221 4.541 4.320 0.000 0.000 0.263 13 K C -0.331 176.373 176.600 0.173 0.000 0.973 13 K CA -0.795 55.563 56.287 0.119 0.000 0.846 13 K CB 0.922 33.470 32.500 0.080 0.000 1.100 13 K HN 0.366 nan 8.250 nan 0.000 0.438 14 F N 4.810 124.803 119.950 0.073 0.000 2.538 14 F HA 0.002 4.529 4.527 0.000 0.000 0.382 14 F C 0.455 176.353 175.800 0.163 0.000 1.069 14 F CA 0.305 58.373 58.000 0.114 0.000 1.138 14 F CB 0.215 39.279 39.000 0.108 0.000 1.068 14 F HN 0.238 nan 8.300 nan 0.000 0.556 15 K N 5.719 125.917 120.400 -0.337 0.000 2.127 15 K HA 0.224 4.544 4.320 0.000 0.000 0.240 15 K C 0.483 176.878 176.600 -0.343 0.000 1.024 15 K CA -0.787 55.357 56.287 -0.239 0.000 0.918 15 K CB 0.975 33.404 32.500 -0.119 0.000 1.108 15 K HN 0.560 nan 8.250 nan 0.000 0.485 16 K N 1.483 121.787 120.400 -0.159 0.000 2.500 16 K HA 0.050 4.370 4.320 0.000 0.000 0.206 16 K C 0.533 176.956 176.600 -0.295 0.000 1.034 16 K CA -0.058 56.098 56.287 -0.219 0.000 1.179 16 K CB 0.054 32.455 32.500 -0.166 0.000 0.884 16 K HN 0.380 nan 8.250 nan 0.000 0.493 17 N N 1.728 120.354 118.700 -0.123 0.000 2.094 17 N HA -0.218 4.523 4.740 0.000 0.000 0.191 17 N C 1.494 176.905 175.510 -0.166 0.000 1.023 17 N CA 1.350 54.373 53.050 -0.046 0.000 0.857 17 N CB -0.376 38.183 38.487 0.121 0.000 1.013 17 N HN 0.524 nan 8.380 nan 0.000 0.426 18 W N 2.216 123.397 121.300 -0.199 0.000 2.359 18 W HA -0.146 4.514 4.660 0.000 0.000 0.275 18 W C 0.311 176.679 176.519 -0.252 0.000 1.217 18 W CA 1.094 58.102 57.345 -0.563 0.000 1.196 18 W CB -0.554 28.842 29.460 -0.106 0.000 1.129 18 W HN 0.279 nan 8.180 nan 0.000 0.566 19 K N -1.409 118.432 120.400 -0.931 0.000 2.619 19 K HA 0.143 4.463 4.320 0.000 0.000 0.201 19 K C 1.066 177.515 176.600 -0.251 0.000 1.090 19 K CA -0.534 55.341 56.287 -0.687 0.000 1.063 19 K CB -1.056 30.398 32.500 -1.745 0.000 0.810 19 K HN -0.124 nan 8.250 nan 0.000 0.506 20 F N 1.382 121.167 119.950 -0.275 0.000 2.091 20 F HA -0.088 4.439 4.527 0.000 0.000 0.299 20 F C 0.601 176.443 175.800 0.070 0.000 1.103 20 F CA 0.618 58.568 58.000 -0.083 0.000 1.228 20 F CB 0.163 39.116 39.000 -0.078 0.000 0.984 20 F HN 0.324 nan 8.300 nan 0.000 0.477 21 C N -0.187 119.169 119.300 0.092 0.000 3.086 21 C HA 0.745 5.205 4.460 0.000 0.000 0.311 21 C C -0.973 173.873 174.990 -0.239 0.000 1.260 21 C CA -0.824 58.153 59.018 -0.068 0.000 1.426 21 C CB 0.907 28.670 27.740 0.038 0.000 1.826 21 C HN 0.077 nan 8.230 nan 0.000 0.474 22 V N 2.989 122.577 119.914 -0.544 0.000 3.007 22 V HA 0.866 4.986 4.120 0.000 0.000 0.311 22 V C 0.462 176.276 176.094 -0.467 0.000 1.120 22 V CA 0.541 62.373 62.300 -0.781 0.000 0.980 22 V CB 2.147 32.901 31.823 -1.781 0.000 1.033 22 V HN 1.313 nan 8.190 nan 0.000 0.429 23 G N 1.673 110.288 108.800 -0.310 0.000 2.539 23 G HA2 0.541 4.501 3.960 0.000 0.000 0.258 23 G HA3 0.541 4.501 3.960 0.000 0.000 0.258 23 G C -0.331 174.360 174.900 -0.347 0.000 1.202 23 G CA 0.357 45.332 45.100 -0.209 0.000 0.851 23 G HN 1.033 nan 8.290 nan 0.000 0.556 24 T N -0.793 113.490 114.554 -0.452 0.000 2.923 24 T HA 0.604 4.955 4.350 0.000 0.000 0.311 24 T C 0.685 175.178 174.700 -0.345 0.000 1.183 24 T CA 0.343 62.320 62.100 -0.203 0.000 1.020 24 T CB 1.039 69.925 68.868 0.030 0.000 1.165 24 T HN 1.024 nan 8.240 nan 0.000 0.482 25 G N 2.405 111.180 108.800 -0.042 0.000 2.794 25 G HA2 0.343 4.304 3.960 0.000 0.000 0.249 25 G HA3 0.343 4.304 3.960 0.000 0.000 0.249 25 G C 0.181 174.997 174.900 -0.139 0.000 1.236 25 G CA -0.527 44.495 45.100 -0.130 0.000 0.880 25 G HN 1.081 nan 8.290 nan 0.000 0.586 26 R N -0.101 120.187 120.500 -0.354 0.000 2.679 26 R HA 0.131 4.471 4.340 0.000 0.000 0.268 26 R C 1.182 177.346 176.300 -0.228 0.000 1.044 26 R CA -0.627 55.273 56.100 -0.334 0.000 1.105 26 R CB 0.429 30.224 30.300 -0.841 0.000 0.989 26 R HN 0.345 nan 8.270 nan 0.000 0.447 27 L N 2.281 123.425 121.223 -0.132 0.000 2.129 27 L HA -0.163 4.177 4.340 0.000 0.000 0.212 27 L C 2.447 179.155 176.870 -0.271 0.000 1.087 27 L CA 2.045 56.808 54.840 -0.128 0.000 0.757 27 L CB -1.250 40.789 42.059 -0.033 0.000 0.896 27 L HN 1.099 nan 8.230 nan 0.000 0.434 28 G N 0.431 109.069 108.800 -0.271 0.000 2.469 28 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 28 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 28 G C 1.644 176.311 174.900 -0.390 0.000 1.136 28 G CA 0.446 45.363 45.100 -0.305 0.000 0.759 28 G HN 0.306 nan 8.290 nan 0.000 0.562 29 L N 0.659 121.655 121.223 -0.378 0.000 2.362 29 L HA 0.032 4.372 4.340 0.000 0.000 0.219 29 L C 3.209 179.738 176.870 -0.568 0.000 1.134 29 L CA 0.484 55.128 54.840 -0.326 0.000 0.807 29 L CB -0.280 41.682 42.059 -0.161 0.000 0.927 29 L HN 0.319 nan 8.230 nan 0.000 0.447 30 A N 0.289 122.495 122.820 -1.024 0.000 2.125 30 A HA -0.127 4.194 4.320 0.000 0.000 0.219 30 A C 2.151 179.299 177.584 -0.727 0.000 1.156 30 A CA 1.052 52.123 52.037 -1.611 0.000 0.671 30 A CB -0.498 17.801 19.000 -1.168 0.000 0.794 30 A HN 0.418 nan 8.150 nan 0.000 0.459 31 L N -0.589 120.313 121.223 -0.535 0.000 2.362 31 L HA -0.110 4.230 4.340 0.000 0.000 0.219 31 L C 1.143 177.859 176.870 -0.256 0.000 1.134 31 L CA 0.407 55.012 54.840 -0.391 0.000 0.807 31 L CB -0.403 41.349 42.059 -0.512 0.000 0.927 31 L HN 0.439 nan 8.230 nan 0.000 0.447 32 Q N 0.675 120.343 119.800 -0.221 0.000 2.313 32 Q HA -0.030 4.310 4.340 0.000 0.000 0.266 32 Q C 1.070 177.054 176.000 -0.027 0.000 0.989 32 Q CA -0.065 55.675 55.803 -0.106 0.000 0.890 32 Q CB 1.146 29.838 28.738 -0.077 0.000 1.200 32 Q HN 0.071 nan 8.270 nan 0.000 0.396 33 K N 2.738 123.123 120.400 -0.025 0.000 2.113 33 K HA -0.270 4.050 4.320 0.000 0.000 0.208 33 K C 1.422 178.048 176.600 0.044 0.000 1.047 33 K CA 1.799 58.095 56.287 0.014 0.000 0.928 33 K CB 0.263 32.766 32.500 0.004 0.000 0.716 33 K HN 0.564 nan 8.250 nan 0.000 0.446 34 E N -0.268 119.927 120.200 -0.008 0.000 2.110 34 E HA -0.201 4.149 4.350 0.000 0.000 0.193 34 E C 1.831 178.391 176.600 -0.068 0.000 0.988 34 E CA 1.268 57.632 56.400 -0.060 0.000 0.804 34 E CB -0.382 29.192 29.700 -0.209 0.000 0.745 34 E HN 0.439 nan 8.360 nan 0.000 0.458 35 Y N 0.247 120.458 120.300 -0.149 0.000 2.145 35 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 35 Y C 1.816 177.823 175.900 0.179 0.000 1.145 35 Y CA 1.705 59.782 58.100 -0.039 0.000 1.148 35 Y CB -0.011 38.446 38.460 -0.005 0.000 0.981 35 Y HN 0.032 nan 8.280 nan 0.000 0.507 36 L N -0.197 121.285 121.223 0.432 0.000 2.093 36 L HA -0.204 4.136 4.340 0.000 0.000 0.208 36 L C 2.003 179.014 176.870 0.234 0.000 1.085 36 L CA 1.173 56.206 54.840 0.321 0.000 0.755 36 L CB -0.616 41.551 42.059 0.181 0.000 0.904 36 L HN 0.218 nan 8.230 nan 0.000 0.435 37 D N -0.571 119.955 120.400 0.210 0.000 2.104 37 D HA -0.202 4.439 4.640 0.000 0.000 0.194 37 D C 2.127 178.540 176.300 0.188 0.000 0.994 37 D CA 1.328 55.435 54.000 0.178 0.000 0.830 37 D CB -0.255 40.656 40.800 0.186 0.000 0.959 37 D HN 0.412 nan 8.370 nan 0.000 0.452 38 H N -0.032 119.068 119.070 0.049 0.000 2.319 38 H HA -0.059 4.497 4.556 0.000 0.000 0.299 38 H C 2.402 177.879 175.328 0.248 0.000 1.092 38 H CA 0.552 56.624 56.048 0.040 0.000 1.302 38 H CB -0.066 29.585 29.762 -0.184 0.000 1.373 38 H HN 0.126 nan 8.280 nan 0.000 0.497 39 L N 0.932 122.431 121.223 0.459 0.000 2.093 39 L HA -0.173 4.167 4.340 0.000 0.000 0.208 39 L C 2.675 179.616 176.870 0.119 0.000 1.085 39 L CA 1.099 56.051 54.840 0.186 0.000 0.755 39 L CB -0.191 41.856 42.059 -0.021 0.000 0.904 39 L HN 0.197 nan 8.230 nan 0.000 0.435 40 K N -0.159 120.319 120.400 0.131 0.000 2.057 40 K HA -0.239 4.081 4.320 0.000 0.000 0.206 40 K C 2.126 178.781 176.600 0.092 0.000 1.050 40 K CA 1.272 57.611 56.287 0.086 0.000 0.935 40 K CB -0.044 32.504 32.500 0.080 0.000 0.715 40 K HN 0.135 nan 8.250 nan 0.000 0.439 41 L N 1.013 122.299 121.223 0.105 0.000 2.017 41 L HA -0.144 4.197 4.340 0.000 0.000 0.208 41 L C 2.062 179.075 176.870 0.238 0.000 1.073 41 L CA 1.436 56.351 54.840 0.126 0.000 0.745 41 L CB -0.527 41.547 42.059 0.025 0.000 0.894 41 L HN -0.030 nan 8.230 nan 0.000 0.432 42 V N -0.435 119.645 119.914 0.277 0.000 2.407 42 V HA -0.264 3.856 4.120 0.000 0.000 0.248 42 V C 2.608 178.774 176.094 0.120 0.000 1.055 42 V CA 1.614 64.092 62.300 0.297 0.000 1.049 42 V CB -0.548 31.490 31.823 0.359 0.000 0.662 42 V HN 0.544 nan 8.190 nan 0.000 0.455 43 Q N -0.592 119.252 119.800 0.072 0.000 2.230 43 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 43 Q C 2.144 178.137 176.000 -0.012 0.000 0.963 43 Q CA 1.060 56.858 55.803 -0.009 0.000 0.866 43 Q CB -0.059 28.658 28.738 -0.035 0.000 0.931 43 Q HN 0.714 nan 8.270 nan 0.000 0.452 44 E N -0.020 120.203 120.200 0.038 0.000 2.112 44 E HA -0.079 4.271 4.350 0.000 0.000 0.190 44 E C 1.517 178.146 176.600 0.049 0.000 0.979 44 E CA 0.636 57.062 56.400 0.043 0.000 0.814 44 E CB 0.332 30.073 29.700 0.069 0.000 0.762 44 E HN 0.063 nan 8.360 nan 0.000 0.460 45 K N -0.155 120.289 120.400 0.075 0.000 2.348 45 K HA 0.233 4.554 4.320 0.000 0.000 0.194 45 K C 0.459 177.023 176.600 -0.060 0.000 1.052 45 K CA 0.345 56.672 56.287 0.067 0.000 1.004 45 K CB 1.117 33.742 32.500 0.208 0.000 0.873 45 K HN 0.101 nan 8.250 nan 0.000 0.523 46 I N 0.051 120.524 120.570 -0.161 0.000 2.512 46 I HA 0.300 4.470 4.170 0.000 0.000 0.287 46 I C -0.143 175.729 176.117 -0.408 0.000 1.069 46 I CA -1.036 60.062 61.300 -0.337 0.000 1.056 46 I CB 2.292 39.919 38.000 -0.622 0.000 1.229 46 I HN -0.136 nan 8.210 nan 0.000 0.429 47 G N 5.924 114.489 108.800 -0.391 0.000 2.741 47 G HA2 0.535 4.495 3.960 0.000 0.000 0.336 47 G HA3 0.535 4.495 3.960 0.000 0.000 0.336 47 G C -0.562 174.081 174.900 -0.429 0.000 1.022 47 G CA -0.249 44.666 45.100 -0.308 0.000 1.193 47 G HN 0.356 nan 8.290 nan 0.000 0.455 48 F N 0.518 120.294 119.950 -0.290 0.000 2.459 48 F HA 0.286 4.813 4.527 0.000 0.000 0.346 48 F C 1.828 177.372 175.800 -0.426 0.000 1.128 48 F CA -0.248 57.533 58.000 -0.364 0.000 1.268 48 F CB 1.577 40.356 39.000 -0.369 0.000 1.161 48 F HN 0.335 nan 8.300 nan 0.000 0.583 49 R N 0.875 121.199 120.500 -0.293 0.000 2.156 49 R HA 0.111 4.451 4.340 0.000 0.000 0.207 49 R C -0.788 174.896 176.300 -1.027 0.000 1.040 49 R CA 0.560 56.290 56.100 -0.616 0.000 1.013 49 R CB 0.217 30.149 30.300 -0.613 0.000 0.931 49 R HN 0.496 nan 8.270 nan 0.000 0.465 50 Y N -0.647 119.303 120.300 -0.583 0.000 2.536 50 Y HA 0.496 5.046 4.550 0.000 0.000 0.347 50 Y C -0.627 174.949 175.900 -0.541 0.000 1.000 50 Y CA -1.138 56.607 58.100 -0.591 0.000 1.051 50 Y CB 1.964 40.052 38.460 -0.620 0.000 1.259 50 Y HN -0.157 nan 8.280 nan 0.000 0.468 51 I N 2.611 122.913 120.570 -0.448 0.000 2.533 51 I HA 0.538 4.708 4.170 0.000 0.000 0.290 51 I C -1.344 174.564 176.117 -0.347 0.000 1.056 51 I CA -0.784 60.190 61.300 -0.544 0.000 1.057 51 I CB 1.063 38.516 38.000 -0.912 0.000 1.240 51 I HN 0.526 nan 8.210 nan 0.000 0.423 52 R N 5.595 125.947 120.500 -0.247 0.000 2.476 52 R HA 0.760 5.100 4.340 0.000 0.000 0.305 52 R C -1.183 175.132 176.300 0.026 0.000 0.965 52 R CA -0.564 55.464 56.100 -0.120 0.000 0.867 52 R CB 1.619 31.767 30.300 -0.253 0.000 1.176 52 R HN 0.886 nan 8.270 nan 0.000 0.447 53 G N 2.351 111.197 108.800 0.077 0.000 2.695 53 G HA2 0.452 4.412 3.960 0.000 0.000 0.290 53 G HA3 0.452 4.412 3.960 0.000 0.000 0.290 53 G C -1.131 173.905 174.900 0.228 0.000 1.410 53 G CA -0.484 44.712 45.100 0.159 0.000 0.844 53 G HN 0.555 nan 8.290 nan 0.000 0.478 54 H N -0.978 118.228 119.070 0.226 0.000 2.437 54 H HA 0.565 5.121 4.556 0.000 0.000 0.338 54 H C 1.506 176.877 175.328 0.073 0.000 1.495 54 H CA -0.001 56.100 56.048 0.089 0.000 1.453 54 H CB 0.681 30.662 29.762 0.364 0.000 1.707 54 H HN 1.479 nan 8.280 nan 0.000 0.655 55 G N -0.396 108.557 108.800 0.256 0.000 2.159 55 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 55 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 55 G C 1.088 176.089 174.900 0.169 0.000 0.977 55 G CA 0.638 45.877 45.100 0.232 0.000 0.652 55 G HN 0.559 nan 8.290 nan 0.000 0.531 56 L N -0.040 121.288 121.223 0.174 0.000 2.046 56 L HA 0.226 4.566 4.340 0.000 0.000 0.208 56 L C 2.260 179.301 176.870 0.285 0.000 1.077 56 L CA 2.601 57.574 54.840 0.221 0.000 0.747 56 L CB -0.186 42.020 42.059 0.246 0.000 0.896 56 L HN 0.373 nan 8.230 nan 0.000 0.432 57 L N -1.177 120.242 121.223 0.326 0.000 2.640 57 L HA 0.233 4.573 4.340 0.000 0.000 0.230 57 L C 0.923 178.023 176.870 0.384 0.000 1.123 57 L CA -0.410 54.644 54.840 0.357 0.000 0.900 57 L CB -0.139 42.154 42.059 0.390 0.000 1.146 57 L HN 0.025 nan 8.230 nan 0.000 0.484 58 S N -0.215 115.722 115.700 0.395 0.000 2.624 58 S HA 0.072 4.542 4.470 0.000 0.000 0.263 58 S C 0.737 175.542 174.600 0.341 0.000 1.287 58 S CA -0.510 57.959 58.200 0.448 0.000 0.990 58 S CB 0.897 64.485 63.200 0.647 0.000 0.950 58 S HN 0.199 nan 8.310 nan 0.000 0.561 59 D N 0.774 121.370 120.400 0.327 0.000 2.333 59 D HA -0.069 4.571 4.640 0.000 0.000 0.208 59 D C 1.492 177.917 176.300 0.209 0.000 0.984 59 D CA 0.362 54.513 54.000 0.253 0.000 0.873 59 D CB -0.115 40.824 40.800 0.232 0.000 0.935 59 D HN 0.660 nan 8.370 nan 0.000 0.521 60 D N 1.200 121.720 120.400 0.201 0.000 2.117 60 D HA -0.132 4.508 4.640 0.000 0.000 0.197 60 D C 2.007 178.449 176.300 0.237 0.000 0.987 60 D CA 0.713 54.810 54.000 0.162 0.000 0.829 60 D CB -0.424 40.411 40.800 0.059 0.000 0.961 60 D HN 0.043 nan 8.370 nan 0.000 0.460 61 V N 0.576 120.614 119.914 0.206 0.000 2.515 61 V HA 0.015 4.135 4.120 0.000 0.000 0.250 61 V C 2.142 178.404 176.094 0.281 0.000 1.058 61 V CA 1.574 64.046 62.300 0.287 0.000 1.064 61 V CB -0.928 31.011 31.823 0.192 0.000 0.675 61 V HN 0.650 nan 8.190 nan 0.000 0.461 62 G N -0.506 108.418 108.800 0.207 0.000 2.136 62 G HA2 -0.297 3.663 3.960 0.000 0.000 0.242 62 G HA3 -0.297 3.663 3.960 0.000 0.000 0.242 62 G C 0.656 175.609 174.900 0.089 0.000 0.989 62 G CA 0.566 45.743 45.100 0.128 0.000 0.682 62 G HN 0.444 nan 8.290 nan 0.000 0.522 63 I N -1.009 119.638 120.570 0.128 0.000 2.099 63 I HA -0.074 4.097 4.170 0.000 0.000 0.239 63 I C 1.591 177.754 176.117 0.077 0.000 1.066 63 I CA 1.283 62.608 61.300 0.042 0.000 1.324 63 I CB -0.151 37.931 38.000 0.137 0.000 1.037 63 I HN 0.331 nan 8.210 nan 0.000 0.401 64 Y N 3.208 123.566 120.300 0.096 0.000 2.365 64 Y HA 0.374 4.924 4.550 0.000 0.000 0.340 64 Y C 0.109 176.050 175.900 0.067 0.000 1.016 64 Y CA -0.426 57.734 58.100 0.100 0.000 1.196 64 Y CB 0.182 38.749 38.460 0.177 0.000 1.167 64 Y HN 0.002 nan 8.280 nan 0.000 0.509 65 R N 4.043 124.209 120.500 -0.556 0.000 2.817 65 R HA 0.423 4.763 4.340 0.000 0.000 0.268 65 R C -1.463 174.529 176.300 -0.514 0.000 1.027 65 R CA -1.092 54.782 56.100 -0.376 0.000 0.928 65 R CB 2.161 32.386 30.300 -0.126 0.000 1.228 65 R HN 0.819 nan 8.270 nan 0.000 0.469 66 E N 0.249 120.290 120.200 -0.264 0.000 2.278 66 E HA 0.449 4.799 4.350 0.000 0.000 0.272 66 E C -1.009 175.512 176.600 -0.131 0.000 0.890 66 E CA -1.072 55.213 56.400 -0.192 0.000 0.770 66 E CB 2.330 31.954 29.700 -0.126 0.000 1.212 66 E HN 0.199 nan 8.360 nan 0.000 0.415 67 V N 1.491 121.319 119.914 -0.144 0.000 3.944 67 V HA -0.182 3.938 4.120 0.000 0.000 0.414 67 V C -0.305 175.722 176.094 -0.111 0.000 0.655 67 V CA 0.839 63.041 62.300 -0.164 0.000 1.798 67 V CB -0.991 30.707 31.823 -0.209 0.000 2.225 67 V HN 0.987 nan 8.190 nan 0.000 0.487 68 E N 4.349 124.492 120.200 -0.096 0.000 1.941 68 E HA 0.510 4.860 4.350 0.000 0.000 0.275 68 E C -0.201 176.357 176.600 -0.070 0.000 1.113 68 E CA -0.462 55.897 56.400 -0.068 0.000 0.878 68 E CB 0.584 30.251 29.700 -0.055 0.000 1.070 68 E HN 0.696 nan 8.360 nan 0.000 0.399 69 I N 5.240 125.774 120.570 -0.059 0.000 2.412 69 I HA 0.073 4.243 4.170 0.000 0.000 0.296 69 I C 0.966 177.064 176.117 -0.032 0.000 0.987 69 I CA -0.466 60.804 61.300 -0.048 0.000 1.180 69 I CB 1.239 39.214 38.000 -0.042 0.000 1.340 69 I HN 0.798 nan 8.210 nan 0.000 0.455 70 D N 4.551 124.935 120.400 -0.028 0.000 4.266 70 D HA -0.315 4.325 4.640 0.000 0.000 0.296 70 D C 0.902 177.189 176.300 -0.022 0.000 0.601 70 D CA 1.889 55.876 54.000 -0.022 0.000 0.963 70 D CB -0.882 39.909 40.800 -0.014 0.000 0.415 70 D HN 0.710 nan 8.370 nan 0.000 0.337 71 G N 1.111 109.901 108.800 -0.016 0.000 4.547 71 G HA2 0.431 4.391 3.960 0.000 0.000 0.301 71 G HA3 0.431 4.391 3.960 0.000 0.000 0.301 71 G C -0.443 174.449 174.900 -0.013 0.000 1.240 71 G CA -0.187 44.904 45.100 -0.015 0.000 0.970 71 G HN 0.397 nan 8.290 nan 0.000 0.574 72 E N 0.622 120.812 120.200 -0.017 0.000 2.278 72 E HA 0.274 4.624 4.350 0.000 0.000 0.272 72 E C -0.461 176.126 176.600 -0.022 0.000 0.890 72 E CA -0.881 55.511 56.400 -0.013 0.000 0.770 72 E CB 1.608 31.302 29.700 -0.009 0.000 1.212 72 E HN -0.016 nan 8.360 nan 0.000 0.415 73 M N 3.225 122.815 119.600 -0.017 0.000 2.266 73 M HA 0.226 4.706 4.480 0.000 0.000 0.340 73 M C -0.375 175.909 176.300 -0.027 0.000 1.486 73 M CA 0.606 55.891 55.300 -0.026 0.000 1.209 73 M CB -0.706 31.889 32.600 -0.009 0.000 1.714 73 M HN 0.238 nan 8.290 nan 0.000 0.459 74 K N 4.765 125.132 120.400 -0.055 0.000 2.259 74 K HA 0.601 4.921 4.320 0.000 0.000 0.249 74 K C -2.354 174.156 176.600 -0.150 0.000 0.942 74 K CA -1.650 54.598 56.287 -0.066 0.000 0.816 74 K CB 2.114 34.586 32.500 -0.047 0.000 1.155 74 K HN 0.310 nan 8.250 nan 0.000 0.428 75 P HA 0.071 nan 4.420 nan 0.000 0.275 75 P C -1.182 175.755 177.300 -0.605 0.000 1.228 75 P CA -0.049 62.746 63.100 -0.507 0.000 0.786 75 P CB 0.430 31.887 31.700 -0.405 0.000 0.927 76 F N 3.180 122.586 119.950 -0.907 0.000 2.539 76 F HA 0.420 4.947 4.527 0.000 0.000 0.318 76 F C -1.264 174.052 175.800 -0.807 0.000 1.135 76 F CA -1.011 56.551 58.000 -0.729 0.000 0.915 76 F CB 1.321 40.060 39.000 -0.435 0.000 1.176 76 F HN 0.180 nan 8.300 nan 0.000 0.440 77 Y N 4.931 124.609 120.300 -1.037 0.000 2.434 77 Y HA 0.267 4.817 4.550 0.000 0.000 0.341 77 Y C 0.296 175.286 175.900 -1.518 0.000 0.965 77 Y CA -0.787 56.657 58.100 -1.093 0.000 1.205 77 Y CB 0.479 38.382 38.460 -0.928 0.000 1.121 77 Y HN 0.495 nan 8.280 nan 0.000 0.507 78 N N 3.869 122.081 118.700 -0.813 0.000 2.420 78 N HA 0.136 4.877 4.740 0.000 0.000 0.249 78 N C -0.636 174.551 175.510 -0.539 0.000 1.033 78 N CA -0.136 52.627 53.050 -0.479 0.000 0.944 78 N CB 0.278 38.757 38.487 -0.013 0.000 1.113 78 N HN 0.563 nan 8.380 nan 0.000 0.502 79 F N 1.116 120.978 119.950 -0.146 0.000 2.641 79 F HA 0.159 4.687 4.527 0.000 0.000 0.302 79 F C 2.013 177.844 175.800 0.051 0.000 1.098 79 F CA -0.339 57.619 58.000 -0.070 0.000 1.318 79 F CB 0.354 39.151 39.000 -0.339 0.000 1.035 79 F HN 0.338 nan 8.300 nan 0.000 0.551 80 T N -0.488 114.138 114.554 0.119 0.000 2.684 80 T HA -0.234 4.116 4.350 0.000 0.000 0.267 80 T C 1.610 176.443 174.700 0.222 0.000 1.036 80 T CA 1.730 63.893 62.100 0.105 0.000 1.148 80 T CB -0.313 68.523 68.868 -0.053 0.000 0.863 80 T HN 0.204 nan 8.240 nan 0.000 0.436 81 Y N 1.222 121.579 120.300 0.095 0.000 2.243 81 Y HA 0.074 4.624 4.550 0.000 0.000 0.293 81 Y C 2.246 178.193 175.900 0.078 0.000 1.124 81 Y CA -0.410 57.724 58.100 0.056 0.000 1.159 81 Y CB -0.977 37.498 38.460 0.024 0.000 1.008 81 Y HN 0.260 nan 8.280 nan 0.000 0.527 82 I N -0.916 119.854 120.570 0.334 0.000 2.439 82 I HA -0.152 4.018 4.170 0.000 0.000 0.251 82 I C 1.704 178.010 176.117 0.314 0.000 1.139 82 I CA 1.054 62.537 61.300 0.304 0.000 1.438 82 I CB -1.054 37.214 38.000 0.448 0.000 1.085 82 I HN -0.104 nan 8.210 nan 0.000 0.427 83 D N 1.123 121.752 120.400 0.382 0.000 2.158 83 D HA -0.218 4.423 4.640 0.000 0.000 0.197 83 D C 2.285 178.717 176.300 0.221 0.000 0.995 83 D CA 1.298 55.505 54.000 0.346 0.000 0.846 83 D CB -0.292 40.689 40.800 0.302 0.000 0.941 83 D HN 0.397 nan 8.370 nan 0.000 0.456 84 R N 0.042 120.631 120.500 0.150 0.000 2.075 84 R HA 0.037 4.377 4.340 0.000 0.000 0.226 84 R C 2.411 178.665 176.300 -0.076 0.000 1.114 84 R CA 0.397 56.532 56.100 0.057 0.000 0.972 84 R CB -0.140 30.204 30.300 0.073 0.000 0.869 84 R HN 0.164 nan 8.270 nan 0.000 0.437 85 I N 0.304 120.779 120.570 -0.158 0.000 2.142 85 I HA -0.276 3.894 4.170 0.000 0.000 0.240 85 I C 2.310 178.025 176.117 -0.671 0.000 1.078 85 I CA 1.178 62.197 61.300 -0.468 0.000 1.343 85 I CB -0.245 37.473 38.000 -0.470 0.000 1.046 85 I HN 0.001 nan 8.210 nan 0.000 0.405 86 V N 0.727 120.417 119.914 -0.373 0.000 2.307 86 V HA -0.297 3.824 4.120 0.000 0.000 0.245 86 V C 2.091 178.061 176.094 -0.206 0.000 1.045 86 V CA 2.068 64.156 62.300 -0.354 0.000 1.024 86 V CB -0.709 30.999 31.823 -0.192 0.000 0.651 86 V HN 0.383 nan 8.190 nan 0.000 0.449 87 D N 0.674 121.093 120.400 0.031 0.000 2.157 87 D HA -0.197 4.443 4.640 0.000 0.000 0.191 87 D C 2.411 178.708 176.300 -0.006 0.000 1.004 87 D CA 2.060 56.117 54.000 0.095 0.000 0.854 87 D CB -0.359 40.518 40.800 0.128 0.000 0.936 87 D HN 0.612 nan 8.370 nan 0.000 0.446 88 S N -0.646 115.003 115.700 -0.086 0.000 2.402 88 S HA -0.175 4.295 4.470 0.000 0.000 0.229 88 S C 2.045 176.657 174.600 0.020 0.000 1.021 88 S CA 0.533 58.698 58.200 -0.057 0.000 0.974 88 S CB -0.619 62.521 63.200 -0.101 0.000 0.800 88 S HN 0.174 nan 8.310 nan 0.000 0.484 89 Y N 2.295 122.503 120.300 -0.154 0.000 2.114 89 Y HA 0.082 4.632 4.550 0.000 0.000 0.284 89 Y C 2.441 178.201 175.900 -0.233 0.000 1.143 89 Y CA 0.209 58.168 58.100 -0.235 0.000 1.135 89 Y CB -1.126 37.121 38.460 -0.355 0.000 0.980 89 Y HN 0.235 nan 8.280 nan 0.000 0.499 90 L N -0.816 120.375 121.223 -0.053 0.000 2.131 90 L HA -0.181 4.159 4.340 0.000 0.000 0.210 90 L C 2.580 179.425 176.870 -0.042 0.000 1.092 90 L CA 1.089 55.877 54.840 -0.086 0.000 0.759 90 L CB -0.957 41.056 42.059 -0.077 0.000 0.903 90 L HN 0.155 nan 8.230 nan 0.000 0.435 91 A N 0.078 122.892 122.820 -0.009 0.000 2.019 91 A HA -0.095 4.225 4.320 0.000 0.000 0.219 91 A C 1.957 179.534 177.584 -0.011 0.000 1.164 91 A CA 1.217 53.255 52.037 0.001 0.000 0.644 91 A CB -0.441 18.569 19.000 0.016 0.000 0.805 91 A HN 0.441 nan 8.150 nan 0.000 0.449 92 L N -0.696 120.515 121.223 -0.021 0.000 2.741 92 L HA 0.157 4.497 4.340 0.000 0.000 0.237 92 L C -0.153 176.660 176.870 -0.095 0.000 1.178 92 L CA -0.319 54.497 54.840 -0.040 0.000 0.973 92 L CB -0.284 41.761 42.059 -0.023 0.000 1.255 92 L HN 0.302 nan 8.230 nan 0.000 0.498 93 N N 1.190 119.824 118.700 -0.111 0.000 2.740 93 N HA -0.211 4.529 4.740 0.000 0.000 0.248 93 N C -0.430 174.926 175.510 -0.256 0.000 1.062 93 N CA 0.918 53.872 53.050 -0.160 0.000 0.704 93 N CB -1.079 37.332 38.487 -0.128 0.000 0.968 93 N HN 0.389 nan 8.380 nan 0.000 0.547 94 I N 0.326 120.711 120.570 -0.309 0.000 2.545 94 I HA 0.362 4.533 4.170 0.000 0.000 0.292 94 I C -0.218 175.556 176.117 -0.572 0.000 1.040 94 I CA -0.769 60.244 61.300 -0.478 0.000 1.068 94 I CB 1.047 38.750 38.000 -0.495 0.000 1.251 94 I HN -0.065 nan 8.210 nan 0.000 0.424 95 R N 7.074 127.090 120.500 -0.807 0.000 2.720 95 R HA 0.573 4.914 4.340 0.000 0.000 0.272 95 R C -2.781 172.988 176.300 -0.885 0.000 0.991 95 R CA -2.224 53.328 56.100 -0.914 0.000 1.010 95 R CB 0.504 30.244 30.300 -0.933 0.000 1.141 95 R HN 0.278 nan 8.270 nan 0.000 0.494 96 P HA 0.109 nan 4.420 nan 0.000 0.282 96 P C -0.804 176.180 177.300 -0.527 0.000 1.262 96 P CA -0.096 62.530 63.100 -0.791 0.000 0.773 96 P CB 0.158 31.286 31.700 -0.953 0.000 0.879 97 F N 4.675 124.379 119.950 -0.409 0.000 2.567 97 F HA 0.274 4.801 4.527 0.000 0.000 0.352 97 F C 0.619 176.214 175.800 -0.342 0.000 1.229 97 F CA -0.917 56.849 58.000 -0.391 0.000 1.228 97 F CB -0.201 38.593 39.000 -0.344 0.000 1.568 97 F HN 0.190 nan 8.300 nan 0.000 0.634 98 I N 4.080 124.512 120.570 -0.230 0.000 2.710 98 I HA -0.039 4.132 4.170 0.000 0.000 0.286 98 I C 0.205 176.278 176.117 -0.074 0.000 1.181 98 I CA 0.702 61.860 61.300 -0.236 0.000 1.430 98 I CB 0.553 38.298 38.000 -0.424 0.000 1.367 98 I HN 0.500 nan 8.210 nan 0.000 0.577 99 E N 7.415 127.579 120.200 -0.060 0.000 2.185 99 E HA 0.251 4.601 4.350 0.000 0.000 0.261 99 E C -1.314 175.311 176.600 0.042 0.000 0.879 99 E CA -0.686 55.734 56.400 0.034 0.000 0.756 99 E CB 0.860 30.596 29.700 0.060 0.000 1.152 99 E HN 0.379 nan 8.360 nan 0.000 0.416 100 F N 3.526 123.685 119.950 0.348 0.000 2.494 100 F HA 0.415 4.943 4.527 0.000 0.000 0.351 100 F C 1.007 177.068 175.800 0.435 0.000 1.205 100 F CA 0.242 58.484 58.000 0.402 0.000 1.125 100 F CB 0.965 40.257 39.000 0.485 0.000 1.268 100 F HN 0.521 nan 8.300 nan 0.000 0.593 101 G N 2.001 111.012 108.800 0.351 0.000 2.451 101 G HA2 0.418 4.378 3.960 0.000 0.000 0.292 101 G HA3 0.418 4.378 3.960 0.000 0.000 0.292 101 G C -1.391 173.491 174.900 -0.030 0.000 1.427 101 G CA -0.748 44.334 45.100 -0.031 0.000 0.792 101 G HN 0.171 nan 8.290 nan 0.000 0.498 102 F N -0.414 119.681 119.950 0.242 0.000 2.415 102 F HA 0.756 5.284 4.527 0.000 0.000 0.220 102 F C 1.003 177.128 175.800 0.542 0.000 0.876 102 F CA -0.569 57.435 58.000 0.006 0.000 1.067 102 F CB 0.410 39.412 39.000 0.003 0.000 2.152 102 F HN 0.325 nan 8.300 nan 0.000 0.651 103 M N 2.423 122.550 119.600 0.878 0.000 2.120 103 M HA 0.354 4.835 4.480 0.000 0.000 0.354 103 M C -2.518 174.076 176.300 0.490 0.000 1.287 103 M CA -2.723 52.998 55.300 0.702 0.000 1.103 103 M CB 0.463 33.383 32.600 0.534 0.000 1.623 103 M HN -0.055 nan 8.290 nan 0.000 0.471 104 P HA -0.051 nan 4.420 nan 0.000 0.264 104 P C 0.296 177.768 177.300 0.286 0.000 1.183 104 P CA 0.048 63.355 63.100 0.345 0.000 0.763 104 P CB 0.451 32.333 31.700 0.303 0.000 0.807 105 K N 3.243 123.804 120.400 0.267 0.000 2.089 105 K HA -0.205 4.116 4.320 0.000 0.000 0.210 105 K C 1.668 178.383 176.600 0.191 0.000 1.048 105 K CA 2.274 58.680 56.287 0.200 0.000 0.926 105 K CB -0.814 31.787 32.500 0.167 0.000 0.714 105 K HN 0.527 nan 8.250 nan 0.000 0.448 106 A N 0.063 123.041 122.820 0.262 0.000 2.208 106 A HA 0.040 4.360 4.320 0.000 0.000 0.209 106 A C 1.904 179.679 177.584 0.318 0.000 1.161 106 A CA 0.396 52.597 52.037 0.274 0.000 0.782 106 A CB -0.038 19.136 19.000 0.291 0.000 0.816 106 A HN 0.246 nan 8.150 nan 0.000 0.477 107 L N -1.038 120.320 121.223 0.224 0.000 2.616 107 L HA 0.312 4.652 4.340 0.000 0.000 0.229 107 L C 1.218 178.117 176.870 0.047 0.000 1.110 107 L CA -0.073 54.796 54.840 0.049 0.000 0.884 107 L CB 0.013 41.913 42.059 -0.265 0.000 1.115 107 L HN 0.378 nan 8.230 nan 0.000 0.481 108 A N -0.329 122.543 122.820 0.086 0.000 2.445 108 A HA 0.165 4.485 4.320 0.000 0.000 0.242 108 A C 1.301 178.890 177.584 0.007 0.000 1.075 108 A CA 0.567 52.638 52.037 0.056 0.000 0.777 108 A CB 0.452 19.503 19.000 0.085 0.000 1.013 108 A HN 0.415 nan 8.150 nan 0.000 0.493 109 S N 1.458 117.133 115.700 -0.040 0.000 2.503 109 S HA 0.425 4.895 4.470 0.000 0.000 0.215 109 S C 0.870 175.440 174.600 -0.050 0.000 1.003 109 S CA 0.516 58.683 58.200 -0.055 0.000 0.910 109 S CB -0.095 63.047 63.200 -0.096 0.000 0.790 109 S HN 1.521 nan 8.310 nan 0.000 0.514 110 G N -0.175 108.595 108.800 -0.051 0.000 2.975 110 G HA2 0.511 4.472 3.960 0.000 0.000 0.291 110 G HA3 0.511 4.472 3.960 0.000 0.000 0.291 110 G C -1.171 173.714 174.900 -0.027 0.000 1.334 110 G CA -0.384 44.688 45.100 -0.046 0.000 0.843 110 G HN 0.085 nan 8.290 nan 0.000 0.548 111 D N -0.462 119.917 120.400 -0.034 0.000 2.433 111 D HA 0.070 4.710 4.640 0.000 0.000 0.211 111 D C 0.678 176.951 176.300 -0.045 0.000 1.114 111 D CA 0.028 54.013 54.000 -0.024 0.000 0.837 111 D CB 0.955 41.743 40.800 -0.021 0.000 0.984 111 D HN 0.353 nan 8.370 nan 0.000 0.505 112 Q N 2.123 121.883 119.800 -0.066 0.000 2.247 112 Q HA 0.036 4.376 4.340 0.000 0.000 0.288 112 Q C -0.023 175.912 176.000 -0.108 0.000 1.079 112 Q CA 0.565 56.309 55.803 -0.097 0.000 0.932 112 Q CB 0.431 29.099 28.738 -0.116 0.000 1.133 112 Q HN 0.128 nan 8.270 nan 0.000 0.377 113 T N -0.179 114.285 114.554 -0.150 0.000 2.940 113 T HA 0.699 5.049 4.350 0.000 0.000 0.288 113 T C -0.670 173.810 174.700 -0.366 0.000 1.045 113 T CA -0.894 61.076 62.100 -0.216 0.000 1.018 113 T CB 1.827 70.603 68.868 -0.154 0.000 1.151 113 T HN 0.388 nan 8.240 nan 0.000 0.529 114 V N 1.582 121.155 119.914 -0.569 0.000 2.876 114 V HA 0.810 4.930 4.120 0.000 0.000 0.312 114 V C -1.346 174.275 176.094 -0.788 0.000 1.085 114 V CA -0.908 60.872 62.300 -0.868 0.000 0.945 114 V CB 0.306 31.270 31.823 -1.431 0.000 1.017 114 V HN 1.086 nan 8.190 nan 0.000 0.428 115 F N 3.473 123.196 119.950 -0.379 0.000 2.183 115 F HA -0.240 4.287 4.527 0.000 0.000 0.318 115 F C 0.536 176.229 175.800 -0.179 0.000 1.269 115 F CA 0.653 58.466 58.000 -0.312 0.000 0.912 115 F CB -1.061 37.503 39.000 -0.726 0.000 4.135 115 F HN 0.800 nan 8.300 nan 0.000 0.137 116 Y N 2.444 122.804 120.300 0.101 0.000 2.151 116 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 116 Y C 1.995 177.995 175.900 0.165 0.000 1.166 116 Y CA 2.245 60.413 58.100 0.114 0.000 1.163 116 Y CB -0.356 38.197 38.460 0.154 0.000 0.974 116 Y HN 0.494 nan 8.280 nan 0.000 0.511 117 W N 0.792 122.126 121.300 0.056 0.000 3.077 117 W HA 0.213 4.874 4.660 0.000 0.000 0.245 117 W C -0.107 176.440 176.519 0.046 0.000 1.316 117 W CA 0.496 57.808 57.345 -0.055 0.000 1.537 117 W CB -0.822 28.680 29.460 0.069 0.000 1.131 117 W HN 0.088 nan 8.180 nan 0.000 0.695 118 K N 0.751 121.101 120.400 -0.084 0.000 3.239 118 K HA -0.131 4.189 4.320 0.000 0.000 0.270 118 K C 0.634 177.212 176.600 -0.036 0.000 1.049 118 K CA 0.739 56.971 56.287 -0.092 0.000 0.769 118 K CB -1.719 30.769 32.500 -0.020 0.000 1.305 118 K HN 0.353 nan 8.250 nan 0.000 0.469 119 G N 1.509 110.158 108.800 -0.252 0.000 2.343 119 G HA2 -0.000 3.960 3.960 0.000 0.000 0.254 119 G HA3 -0.000 3.960 3.960 0.000 0.000 0.254 119 G C 0.141 174.970 174.900 -0.119 0.000 1.277 119 G CA -0.382 44.691 45.100 -0.046 0.000 0.909 119 G HN 0.353 nan 8.290 nan 0.000 0.502 120 N N 1.003 119.777 118.700 0.124 0.000 2.520 120 N HA 0.101 4.841 4.740 0.000 0.000 0.273 120 N C 0.869 176.521 175.510 0.237 0.000 1.155 120 N CA -0.164 52.958 53.050 0.120 0.000 0.967 120 N CB 1.660 40.257 38.487 0.183 0.000 1.092 120 N HN 0.365 nan 8.380 nan 0.000 0.457 121 V N -0.306 119.711 119.914 0.171 0.000 3.070 121 V HA 0.242 4.362 4.120 0.000 0.000 0.345 121 V C 0.565 176.855 176.094 0.327 0.000 1.403 121 V CA -0.430 62.120 62.300 0.416 0.000 1.155 121 V CB -0.444 31.454 31.823 0.125 0.000 1.140 121 V HN 0.650 nan 8.190 nan 0.000 0.505 122 T N -1.056 113.578 114.554 0.134 0.000 2.928 122 T HA 0.677 5.027 4.350 0.000 0.000 0.284 122 T C -2.706 171.872 174.700 -0.204 0.000 1.008 122 T CA -2.113 59.898 62.100 -0.149 0.000 1.057 122 T CB 1.512 70.310 68.868 -0.117 0.000 1.018 122 T HN 0.201 nan 8.240 nan 0.000 0.493 123 P HA 0.195 nan 4.420 nan 0.000 0.269 123 P C -2.439 174.655 177.300 -0.343 0.000 1.217 123 P CA -1.068 61.815 63.100 -0.361 0.000 0.783 123 P CB -0.618 30.899 31.700 -0.306 0.000 0.898 124 P HA -0.006 nan 4.420 nan 0.000 0.269 124 P C 0.378 177.473 177.300 -0.343 0.000 1.209 124 P CA 0.106 62.938 63.100 -0.447 0.000 0.776 124 P CB 0.463 31.792 31.700 -0.618 0.000 0.876 125 K N 0.394 120.703 120.400 -0.151 0.000 2.362 125 K HA 0.003 4.323 4.320 0.000 0.000 0.200 125 K C 0.377 176.950 176.600 -0.045 0.000 1.046 125 K CA 0.954 57.198 56.287 -0.071 0.000 0.952 125 K CB 0.017 32.511 32.500 -0.011 0.000 0.753 125 K HN 0.268 nan 8.250 nan 0.000 0.466 126 D N -0.830 119.526 120.400 -0.075 0.000 2.891 126 D HA 0.106 4.746 4.640 0.000 0.000 0.224 126 D C -0.626 175.670 176.300 -0.006 0.000 1.321 126 D CA -0.736 53.275 54.000 0.018 0.000 0.929 126 D CB 0.801 41.644 40.800 0.071 0.000 1.551 126 D HN -0.018 nan 8.370 nan 0.000 0.574 127 Y N 1.984 122.340 120.300 0.094 0.000 2.457 127 Y HA 0.010 4.561 4.550 0.000 0.000 0.292 127 Y C 2.140 178.147 175.900 0.178 0.000 1.125 127 Y CA 0.548 58.731 58.100 0.138 0.000 1.254 127 Y CB 0.180 38.687 38.460 0.078 0.000 1.012 127 Y HN 0.402 nan 8.280 nan 0.000 0.555 128 N N 0.294 119.147 118.700 0.255 0.000 2.188 128 N HA -0.138 4.603 4.740 0.000 0.000 0.184 128 N C 1.532 177.147 175.510 0.175 0.000 1.018 128 N CA 1.164 54.326 53.050 0.186 0.000 0.858 128 N CB -0.161 38.408 38.487 0.137 0.000 0.989 128 N HN 0.400 nan 8.380 nan 0.000 0.426 129 K N 0.245 120.753 120.400 0.181 0.000 2.097 129 K HA -0.107 4.213 4.320 0.000 0.000 0.205 129 K C 1.936 178.649 176.600 0.189 0.000 1.050 129 K CA 0.595 57.001 56.287 0.198 0.000 0.938 129 K CB -0.069 32.551 32.500 0.199 0.000 0.718 129 K HN 0.337 nan 8.250 nan 0.000 0.442 130 W N 2.594 123.882 121.300 -0.020 0.000 2.354 130 W HA -0.203 4.457 4.660 0.000 0.000 0.315 130 W C 1.917 178.425 176.519 -0.020 0.000 1.206 130 W CA 1.335 58.647 57.345 -0.057 0.000 1.290 130 W CB -0.290 29.111 29.460 -0.099 0.000 1.152 130 W HN 0.023 nan 8.180 nan 0.000 0.489 131 R N 0.691 121.281 120.500 0.151 0.000 2.112 131 R HA -0.242 4.098 4.340 0.000 0.000 0.242 131 R C 1.750 177.971 176.300 -0.132 0.000 1.137 131 R CA 2.630 58.729 56.100 -0.003 0.000 0.944 131 R CB -0.765 29.595 30.300 0.100 0.000 0.857 131 R HN 0.084 nan 8.270 nan 0.000 0.435 132 D N 0.707 121.089 120.400 -0.030 0.000 2.117 132 D HA -0.185 4.455 4.640 0.000 0.000 0.197 132 D C 1.973 178.185 176.300 -0.146 0.000 0.987 132 D CA 0.800 54.785 54.000 -0.024 0.000 0.829 132 D CB -0.359 40.514 40.800 0.122 0.000 0.961 132 D HN 0.277 nan 8.370 nan 0.000 0.460 133 L N 0.585 121.736 121.223 -0.121 0.000 2.021 133 L HA -0.226 4.115 4.340 0.000 0.000 0.215 133 L C 2.163 178.751 176.870 -0.470 0.000 1.074 133 L CA 1.169 55.854 54.840 -0.258 0.000 0.760 133 L CB -0.108 41.777 42.059 -0.291 0.000 0.889 133 L HN 0.015 nan 8.230 nan 0.000 0.433 134 I N -0.951 119.253 120.570 -0.610 0.000 2.133 134 I HA -0.225 3.945 4.170 0.000 0.000 0.238 134 I C 2.630 178.498 176.117 -0.415 0.000 1.074 134 I CA 1.156 62.042 61.300 -0.691 0.000 1.342 134 I CB -1.367 36.132 38.000 -0.835 0.000 1.053 134 I HN 0.089 nan 8.210 nan 0.000 0.404 135 V N 1.707 121.431 119.914 -0.316 0.000 2.317 135 V HA -0.328 3.792 4.120 0.000 0.000 0.251 135 V C 2.833 178.786 176.094 -0.234 0.000 1.065 135 V CA 2.081 64.249 62.300 -0.220 0.000 1.049 135 V CB -1.311 30.421 31.823 -0.153 0.000 0.651 135 V HN 0.499 nan 8.190 nan 0.000 0.450 136 A N -0.628 121.990 122.820 -0.337 0.000 1.898 136 A HA -0.120 4.200 4.320 0.000 0.000 0.216 136 A C 2.384 179.809 177.584 -0.266 0.000 1.181 136 A CA 1.913 53.712 52.037 -0.396 0.000 0.620 136 A CB -0.583 17.808 19.000 -1.015 0.000 0.819 136 A HN 0.334 nan 8.150 nan 0.000 0.442 137 V N -0.433 119.328 119.914 -0.254 0.000 2.307 137 V HA -0.207 3.913 4.120 0.000 0.000 0.245 137 V C 2.587 178.425 176.094 -0.427 0.000 1.045 137 V CA 1.969 64.119 62.300 -0.250 0.000 1.024 137 V CB -0.681 31.111 31.823 -0.051 0.000 0.651 137 V HN 0.358 nan 8.190 nan 0.000 0.449 138 V N -0.245 119.599 119.914 -0.116 0.000 2.343 138 V HA -0.234 3.886 4.120 0.000 0.000 0.247 138 V C 2.569 178.657 176.094 -0.011 0.000 1.051 138 V CA 2.326 64.678 62.300 0.087 0.000 1.036 138 V CB -0.619 31.203 31.823 -0.002 0.000 0.654 138 V HN 0.541 nan 8.190 nan 0.000 0.451 139 S N -0.934 114.700 115.700 -0.110 0.000 2.356 139 S HA -0.252 4.218 4.470 0.000 0.000 0.223 139 S C 1.995 176.515 174.600 -0.132 0.000 1.032 139 S CA 1.870 60.008 58.200 -0.103 0.000 1.005 139 S CB -0.455 62.683 63.200 -0.104 0.000 0.867 139 S HN 0.820 nan 8.310 nan 0.000 0.449 140 H N 1.035 119.888 119.070 -0.362 0.000 2.353 140 H HA -0.019 4.538 4.556 0.000 0.000 0.300 140 H C 1.697 176.856 175.328 -0.283 0.000 1.090 140 H CA 1.713 57.438 56.048 -0.538 0.000 1.327 140 H CB -0.670 28.292 29.762 -1.333 0.000 1.383 140 H HN 0.474 nan 8.280 nan 0.000 0.508 141 F N -0.080 119.682 119.950 -0.313 0.000 2.069 141 F HA -0.194 4.333 4.527 0.000 0.000 0.298 141 F C 2.588 178.281 175.800 -0.178 0.000 1.113 141 F CA 0.922 58.849 58.000 -0.123 0.000 1.214 141 F CB -0.285 38.803 39.000 0.145 0.000 0.978 141 F HN 0.148 nan 8.300 nan 0.000 0.474 142 I N 0.239 120.828 120.570 0.032 0.000 2.264 142 I HA -0.305 3.865 4.170 0.000 0.000 0.248 142 I C 2.113 178.159 176.117 -0.117 0.000 1.111 142 I CA 1.559 62.817 61.300 -0.071 0.000 1.382 142 I CB -0.430 37.534 38.000 -0.061 0.000 1.060 142 I HN 0.186 nan 8.210 nan 0.000 0.418 143 E N 0.009 120.111 120.200 -0.163 0.000 2.106 143 E HA -0.220 4.130 4.350 0.000 0.000 0.192 143 E C 2.289 178.741 176.600 -0.247 0.000 0.984 143 E CA 0.807 57.106 56.400 -0.168 0.000 0.806 143 E CB -0.053 29.566 29.700 -0.135 0.000 0.750 143 E HN 0.359 nan 8.360 nan 0.000 0.458 144 R N -0.475 119.762 120.500 -0.438 0.000 2.080 144 R HA -0.051 4.289 4.340 0.000 0.000 0.222 144 R C 1.246 177.145 176.300 -0.670 0.000 1.107 144 R CA 1.107 56.810 56.100 -0.662 0.000 0.980 144 R CB 0.170 29.810 30.300 -1.099 0.000 0.879 144 R HN 0.222 nan 8.270 nan 0.000 0.439 145 Y N -1.060 119.182 120.300 -0.096 0.000 2.462 145 Y HA 0.363 4.914 4.550 0.000 0.000 0.253 145 Y C 0.671 176.505 175.900 -0.109 0.000 1.095 145 Y CA 0.125 58.180 58.100 -0.074 0.000 1.283 145 Y CB 1.367 39.793 38.460 -0.058 0.000 1.138 145 Y HN 0.276 nan 8.280 nan 0.000 0.522 146 G N 0.744 109.521 108.800 -0.038 0.000 2.719 146 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 146 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 146 G C 0.026 174.869 174.900 -0.095 0.000 1.201 146 G CA -0.312 44.753 45.100 -0.058 0.000 0.768 146 G HN 0.114 nan 8.290 nan 0.000 0.629 147 I N 0.967 121.489 120.570 -0.080 0.000 2.286 147 I HA -0.064 4.106 4.170 0.000 0.000 0.248 147 I C 2.507 178.570 176.117 -0.091 0.000 1.115 147 I CA 2.477 63.728 61.300 -0.081 0.000 1.392 147 I CB -0.262 37.712 38.000 -0.045 0.000 1.065 147 I HN 0.672 nan 8.210 nan 0.000 0.418 148 E N 0.028 120.184 120.200 -0.073 0.000 2.110 148 E HA -0.293 4.058 4.350 0.000 0.000 0.193 148 E C 1.990 178.539 176.600 -0.084 0.000 0.988 148 E CA 1.561 57.923 56.400 -0.062 0.000 0.804 148 E CB -0.309 29.367 29.700 -0.040 0.000 0.745 148 E HN 0.616 nan 8.360 nan 0.000 0.458 149 E N 1.092 121.217 120.200 -0.126 0.000 2.122 149 E HA -0.067 4.283 4.350 0.000 0.000 0.190 149 E C 2.058 178.351 176.600 -0.512 0.000 0.977 149 E CA 0.549 56.850 56.400 -0.164 0.000 0.820 149 E CB 0.016 29.674 29.700 -0.071 0.000 0.770 149 E HN 0.005 nan 8.360 nan 0.000 0.462 150 V N 0.843 120.342 119.914 -0.693 0.000 2.548 150 V HA -0.105 4.015 4.120 0.000 0.000 0.249 150 V C 2.258 178.124 176.094 -0.381 0.000 1.055 150 V CA 1.721 63.354 62.300 -1.111 0.000 1.065 150 V CB -0.482 30.941 31.823 -0.667 0.000 0.681 150 V HN 0.196 nan 8.190 nan 0.000 0.462 151 R N 0.643 121.054 120.500 -0.148 0.000 2.193 151 R HA -0.136 4.205 4.340 0.000 0.000 0.229 151 R C 2.275 178.630 176.300 0.092 0.000 1.110 151 R CA 1.754 57.876 56.100 0.037 0.000 0.988 151 R CB -0.468 29.848 30.300 0.027 0.000 0.871 151 R HN 0.742 nan 8.270 nan 0.000 0.458 152 T N -2.900 111.697 114.554 0.071 0.000 3.113 152 T HA -0.015 4.336 4.350 0.000 0.000 0.256 152 T C 0.244 175.185 174.700 0.401 0.000 1.131 152 T CA -0.117 62.115 62.100 0.219 0.000 1.074 152 T CB 0.020 69.016 68.868 0.214 0.000 0.944 152 T HN 0.044 nan 8.240 nan 0.000 0.516 153 W N 0.919 122.220 121.300 0.002 0.000 2.298 153 W HA 0.744 5.405 4.660 0.000 0.000 0.358 153 W C -0.126 176.138 176.519 -0.425 0.000 1.241 153 W CA -2.112 55.108 57.345 -0.207 0.000 1.385 153 W CB 0.226 29.440 29.460 -0.411 0.000 1.225 153 W HN 0.045 nan 8.180 nan 0.000 0.654 154 L N 0.674 121.524 121.223 -0.621 0.000 2.323 154 L HA 0.593 4.934 4.340 0.000 0.000 0.265 154 L C -1.060 175.378 176.870 -0.718 0.000 1.012 154 L CA -0.715 53.706 54.840 -0.698 0.000 0.820 154 L CB 1.456 42.579 42.059 -1.561 0.000 1.334 154 L HN 0.065 nan 8.230 nan 0.000 0.427 155 F N 0.225 120.272 119.950 0.163 0.000 2.716 155 F HA 0.365 4.892 4.527 0.000 0.000 0.354 155 F C 0.029 176.165 175.800 0.560 0.000 1.168 155 F CA -0.497 57.672 58.000 0.280 0.000 1.045 155 F CB 1.471 40.675 39.000 0.340 0.000 1.311 155 F HN 0.377 nan 8.300 nan 0.000 0.477 156 E N 2.011 122.639 120.200 0.714 0.000 2.283 156 E HA 0.646 4.996 4.350 0.000 0.000 0.271 156 E C -1.259 175.697 176.600 0.594 0.000 1.031 156 E CA -0.626 56.206 56.400 0.720 0.000 0.868 156 E CB 1.709 31.794 29.700 0.642 0.000 1.094 156 E HN 0.357 nan 8.360 nan 0.000 0.401 157 V N 6.029 126.313 119.914 0.618 0.000 2.326 157 V HA 0.238 4.358 4.120 0.000 0.000 0.281 157 V C -0.239 176.288 176.094 0.723 0.000 1.015 157 V CA -0.518 62.216 62.300 0.724 0.000 0.823 157 V CB 0.046 32.302 31.823 0.722 0.000 1.009 157 V HN 0.804 nan 8.190 nan 0.000 0.436 158 W N 3.614 125.136 121.300 0.371 0.000 3.078 158 W HA -0.247 4.413 4.660 0.000 0.000 0.302 158 W C -0.545 175.977 176.519 0.005 0.000 0.458 158 W CA 0.662 58.108 57.345 0.170 0.000 0.459 158 W CB -0.074 29.441 29.460 0.091 0.000 2.858 158 W HN 0.754 nan 8.180 nan 0.000 0.416 159 N N 0.639 119.116 118.700 -0.371 0.000 2.310 159 N HA 0.521 5.261 4.740 0.000 0.000 0.292 159 N C -0.234 175.071 175.510 -0.343 0.000 1.049 159 N CA 0.535 53.353 53.050 -0.386 0.000 0.849 159 N CB 1.537 39.596 38.487 -0.712 0.000 1.532 159 N HN 1.215 nan 8.380 nan 0.000 0.479 160 A N 3.159 125.688 122.820 -0.486 0.000 2.466 160 A HA -0.125 4.195 4.320 0.000 0.000 0.295 160 A C -1.601 175.813 177.584 -0.282 0.000 1.465 160 A CA 0.574 52.293 52.037 -0.529 0.000 0.744 160 A CB -1.294 17.359 19.000 -0.578 0.000 1.098 160 A HN 0.733 nan 8.150 nan 0.000 0.402 161 P HA -0.126 nan 4.420 nan 0.000 0.226 161 P C 1.212 178.300 177.300 -0.352 0.000 1.153 161 P CA 1.266 64.141 63.100 -0.375 0.000 0.777 161 P CB -0.197 30.857 31.700 -1.076 0.000 0.794 162 N N 0.003 118.102 118.700 -1.003 0.000 2.494 162 N HA -0.068 4.672 4.740 0.000 0.000 0.182 162 N C 0.413 175.702 175.510 -0.369 0.000 1.076 162 N CA 0.413 52.792 53.050 -1.117 0.000 0.908 162 N CB -0.834 36.606 38.487 -1.745 0.000 0.967 162 N HN 0.208 nan 8.380 nan 0.000 0.449 163 L N 0.965 122.075 121.223 -0.189 0.000 2.275 163 L HA 0.221 4.561 4.340 0.000 0.000 0.288 163 L C 1.421 178.326 176.870 0.058 0.000 1.046 163 L CA -0.547 54.276 54.840 -0.029 0.000 0.805 163 L CB 2.198 44.306 42.059 0.082 0.000 1.193 163 L HN -0.204 nan 8.230 nan 0.000 0.426 164 V N 3.353 123.268 119.914 0.001 0.000 2.469 164 V HA -0.281 3.839 4.120 0.000 0.000 0.251 164 V C 2.082 178.123 176.094 -0.089 0.000 1.064 164 V CA 1.721 64.008 62.300 -0.021 0.000 1.066 164 V CB -0.476 31.318 31.823 -0.048 0.000 0.667 164 V HN 0.798 nan 8.190 nan 0.000 0.461 165 N N -0.717 117.870 118.700 -0.188 0.000 2.223 165 N HA -0.098 4.643 4.740 0.000 0.000 0.185 165 N C 1.521 176.662 175.510 -0.616 0.000 1.016 165 N CA 1.529 54.307 53.050 -0.452 0.000 0.863 165 N CB -0.122 37.980 38.487 -0.642 0.000 0.983 165 N HN 0.526 nan 8.380 nan 0.000 0.429 166 F N -1.950 117.942 119.950 -0.098 0.000 2.746 166 F HA 0.229 4.756 4.527 0.000 0.000 0.297 166 F C 0.639 176.704 175.800 0.442 0.000 1.113 166 F CA -0.132 57.845 58.000 -0.037 0.000 1.367 166 F CB 0.680 39.666 39.000 -0.024 0.000 1.111 166 F HN -0.004 nan 8.300 nan 0.000 0.590 167 W N 1.773 123.205 121.300 0.220 0.000 3.544 167 W HA 0.206 4.866 4.660 0.000 0.000 0.326 167 W C -1.130 175.425 176.519 0.059 0.000 1.137 167 W CA -1.342 56.142 57.345 0.232 0.000 1.252 167 W CB 0.893 30.499 29.460 0.243 0.000 1.302 167 W HN -0.431 nan 8.180 nan 0.000 0.467 168 K N 5.365 125.486 120.400 -0.465 0.000 2.491 168 K HA -0.103 4.217 4.320 0.000 0.000 0.279 168 K C 0.471 176.821 176.600 -0.417 0.000 1.026 168 K CA 1.498 57.524 56.287 -0.436 0.000 1.070 168 K CB 0.413 32.609 32.500 -0.507 0.000 0.887 168 K HN 0.550 nan 8.250 nan 0.000 0.481 169 D N 2.390 122.667 120.400 -0.205 0.000 2.983 169 D HA -0.262 4.378 4.640 0.000 0.000 0.225 169 D C 0.064 176.352 176.300 -0.019 0.000 1.174 169 D CA 1.214 55.145 54.000 -0.115 0.000 0.831 169 D CB -1.581 39.140 40.800 -0.132 0.000 1.104 169 D HN 0.867 nan 8.370 nan 0.000 0.421 170 A N -0.108 122.741 122.820 0.049 0.000 2.409 170 A HA -0.315 4.005 4.320 0.000 0.000 0.290 170 A C 0.503 178.326 177.584 0.399 0.000 1.440 170 A CA 1.089 53.285 52.037 0.265 0.000 0.775 170 A CB -1.279 17.828 19.000 0.179 0.000 1.069 170 A HN 0.450 nan 8.150 nan 0.000 0.389 171 N N 0.130 118.996 118.700 0.276 0.000 2.399 171 N HA 0.108 4.848 4.740 0.000 0.000 0.259 171 N C 1.073 176.756 175.510 0.288 0.000 1.160 171 N CA 0.568 53.718 53.050 0.166 0.000 0.946 171 N CB 0.781 39.235 38.487 -0.054 0.000 1.156 171 N HN 0.711 nan 8.380 nan 0.000 0.489 172 K N 3.183 123.524 120.400 -0.099 0.000 2.057 172 K HA -0.170 4.150 4.320 0.000 0.000 0.206 172 K C 1.451 177.461 176.600 -0.983 0.000 1.050 172 K CA 1.329 57.066 56.287 -0.917 0.000 0.935 172 K CB 0.144 31.821 32.500 -1.373 0.000 0.715 172 K HN 0.331 nan 8.250 nan 0.000 0.439 173 Q N 0.851 120.316 119.800 -0.557 0.000 2.079 173 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 173 Q C 1.742 177.607 176.000 -0.225 0.000 0.974 173 Q CA 1.846 57.401 55.803 -0.414 0.000 0.840 173 Q CB -0.063 28.561 28.738 -0.190 0.000 0.898 173 Q HN 0.391 nan 8.270 nan 0.000 0.430 174 E N -1.364 118.808 120.200 -0.047 0.000 2.152 174 E HA -0.162 4.188 4.350 0.000 0.000 0.192 174 E C 1.539 178.304 176.600 0.275 0.000 0.983 174 E CA 0.792 57.262 56.400 0.116 0.000 0.818 174 E CB -0.333 29.450 29.700 0.138 0.000 0.758 174 E HN 0.498 nan 8.360 nan 0.000 0.467 175 Y N -0.370 120.068 120.300 0.231 0.000 2.373 175 Y HA -0.036 4.515 4.550 0.000 0.000 0.293 175 Y C 1.383 177.331 175.900 0.081 0.000 1.129 175 Y CA 1.320 59.416 58.100 -0.008 0.000 1.226 175 Y CB -0.234 38.170 38.460 -0.093 0.000 1.000 175 Y HN 0.091 nan 8.280 nan 0.000 0.549 176 F N 0.202 119.896 119.950 -0.426 0.000 2.206 176 F HA -0.117 4.411 4.527 0.000 0.000 0.298 176 F C 2.523 177.973 175.800 -0.583 0.000 1.090 176 F CA 0.788 58.306 58.000 -0.802 0.000 1.323 176 F CB -0.141 37.993 39.000 -1.444 0.000 1.028 176 F HN -0.038 nan 8.300 nan 0.000 0.492 177 K N 1.056 121.357 120.400 -0.164 0.000 2.026 177 K HA -0.229 4.091 4.320 0.000 0.000 0.208 177 K C 2.097 178.593 176.600 -0.174 0.000 1.048 177 K CA 1.203 57.399 56.287 -0.152 0.000 0.929 177 K CB -0.358 31.964 32.500 -0.297 0.000 0.713 177 K HN 0.144 nan 8.250 nan 0.000 0.439 178 L N 0.811 121.947 121.223 -0.146 0.000 1.990 178 L HA -0.241 4.099 4.340 0.000 0.000 0.213 178 L C 2.300 179.129 176.870 -0.069 0.000 1.072 178 L CA 1.894 56.686 54.840 -0.081 0.000 0.755 178 L CB -0.864 41.015 42.059 -0.301 0.000 0.889 178 L HN 0.307 nan 8.230 nan 0.000 0.432 179 Y N 0.248 120.358 120.300 -0.317 0.000 2.165 179 Y HA -0.281 4.269 4.550 0.000 0.000 0.286 179 Y C 2.608 178.554 175.900 0.077 0.000 1.155 179 Y CA 2.246 60.259 58.100 -0.144 0.000 1.164 179 Y CB -0.240 38.078 38.460 -0.236 0.000 0.978 179 Y HN 0.466 nan 8.280 nan 0.000 0.513 180 E N -0.685 119.551 120.200 0.061 0.000 2.047 180 E HA -0.171 4.179 4.350 0.000 0.000 0.191 180 E C 2.157 178.741 176.600 -0.027 0.000 0.987 180 E CA 1.591 58.041 56.400 0.083 0.000 0.799 180 E CB -0.187 29.684 29.700 0.284 0.000 0.752 180 E HN 0.358 nan 8.360 nan 0.000 0.449 181 V N 0.774 120.703 119.914 0.026 0.000 2.407 181 V HA -0.247 3.874 4.120 0.000 0.000 0.248 181 V C 2.299 178.438 176.094 0.075 0.000 1.055 181 V CA 2.174 64.528 62.300 0.091 0.000 1.049 181 V CB -0.601 31.358 31.823 0.227 0.000 0.662 181 V HN 0.382 nan 8.190 nan 0.000 0.455 182 T N 0.061 114.654 114.554 0.066 0.000 2.851 182 T HA -0.022 4.328 4.350 0.000 0.000 0.262 182 T C 2.071 176.690 174.700 -0.136 0.000 1.043 182 T CA 1.342 63.460 62.100 0.029 0.000 1.140 182 T CB -0.324 68.662 68.868 0.197 0.000 0.872 182 T HN 0.544 nan 8.240 nan 0.000 0.446 183 A N 2.133 124.762 122.820 -0.318 0.000 1.855 183 A HA -0.093 4.227 4.320 0.000 0.000 0.215 183 A C 2.382 179.867 177.584 -0.166 0.000 1.191 183 A CA 1.246 53.088 52.037 -0.325 0.000 0.613 183 A CB -0.509 18.127 19.000 -0.607 0.000 0.829 183 A HN 0.358 nan 8.150 nan 0.000 0.442 184 R N -0.476 119.943 120.500 -0.135 0.000 2.105 184 R HA -0.129 4.211 4.340 0.000 0.000 0.239 184 R C 2.468 178.716 176.300 -0.085 0.000 1.135 184 R CA 1.195 57.244 56.100 -0.085 0.000 0.967 184 R CB -0.525 29.744 30.300 -0.053 0.000 0.861 184 R HN 0.536 nan 8.270 nan 0.000 0.442 185 A N 0.839 123.603 122.820 -0.094 0.000 1.865 185 A HA -0.140 4.180 4.320 0.000 0.000 0.217 185 A C 2.404 179.900 177.584 -0.147 0.000 1.191 185 A CA 1.598 53.564 52.037 -0.118 0.000 0.623 185 A CB -0.728 18.176 19.000 -0.160 0.000 0.826 185 A HN 0.109 nan 8.150 nan 0.000 0.444 186 V N 0.616 120.430 119.914 -0.166 0.000 2.252 186 V HA -0.293 3.827 4.120 0.000 0.000 0.249 186 V C 2.564 178.566 176.094 -0.153 0.000 1.056 186 V CA 2.355 64.542 62.300 -0.189 0.000 1.022 186 V CB -0.651 31.068 31.823 -0.174 0.000 0.641 186 V HN 0.451 nan 8.190 nan 0.000 0.445 187 K N 0.744 121.075 120.400 -0.116 0.000 2.148 187 K HA -0.098 4.222 4.320 0.000 0.000 0.204 187 K C 2.415 178.961 176.600 -0.090 0.000 1.050 187 K CA 1.609 57.837 56.287 -0.097 0.000 0.942 187 K CB -0.688 31.763 32.500 -0.082 0.000 0.724 187 K HN 0.705 nan 8.250 nan 0.000 0.446 188 S N 0.404 116.053 115.700 -0.084 0.000 2.442 188 S HA -0.079 4.392 4.470 0.000 0.000 0.236 188 S C 2.109 176.668 174.600 -0.069 0.000 1.007 188 S CA 1.051 59.210 58.200 -0.069 0.000 0.965 188 S CB -0.469 62.694 63.200 -0.062 0.000 0.773 188 S HN -0.007 nan 8.310 nan 0.000 0.504 189 V N 1.153 121.017 119.914 -0.085 0.000 2.446 189 V HA 0.196 4.316 4.120 0.000 0.000 0.244 189 V C 0.597 176.654 176.094 -0.062 0.000 1.039 189 V CA 1.307 63.560 62.300 -0.078 0.000 1.045 189 V CB -0.775 30.988 31.823 -0.100 0.000 0.681 189 V HN 0.659 nan 8.190 nan 0.000 0.459 190 D N -1.539 118.820 120.400 -0.068 0.000 2.795 190 D HA 0.235 4.875 4.640 0.000 0.000 0.206 190 D C -2.427 173.825 176.300 -0.081 0.000 1.278 190 D CA -0.936 53.038 54.000 -0.043 0.000 0.839 190 D CB 2.081 42.880 40.800 -0.001 0.000 1.700 190 D HN -0.107 nan 8.370 nan 0.000 0.549 191 P HA -0.100 nan 4.420 nan 0.000 0.226 191 P C 0.502 177.612 177.300 -0.317 0.000 1.153 191 P CA 0.876 63.816 63.100 -0.267 0.000 0.777 191 P CB 0.138 31.613 31.700 -0.375 0.000 0.794 192 H N -0.860 118.221 119.070 0.018 0.000 2.539 192 H HA 0.219 4.775 4.556 0.000 0.000 0.269 192 H C 0.883 176.256 175.328 0.075 0.000 0.980 192 H CA -0.106 55.968 56.048 0.043 0.000 1.152 192 H CB -0.012 29.770 29.762 0.034 0.000 1.407 192 H HN 0.190 nan 8.280 nan 0.000 0.564 193 L N 2.456 123.752 121.223 0.121 0.000 2.360 193 L HA 0.069 4.409 4.340 0.000 0.000 0.276 193 L C 0.434 177.429 176.870 0.208 0.000 1.121 193 L CA -0.201 54.730 54.840 0.153 0.000 0.845 193 L CB 0.715 42.737 42.059 -0.062 0.000 1.143 193 L HN -0.089 nan 8.230 nan 0.000 0.452 194 Q N 3.804 123.831 119.800 0.379 0.000 2.406 194 Q HA 0.288 4.628 4.340 0.000 0.000 0.242 194 Q C -0.421 175.931 176.000 0.588 0.000 1.036 194 Q CA -0.093 55.960 55.803 0.416 0.000 0.904 194 Q CB 1.896 30.862 28.738 0.380 0.000 1.244 194 Q HN 0.452 nan 8.270 nan 0.000 0.478 195 V N 1.564 121.704 119.914 0.377 0.000 2.769 195 V HA 0.964 5.084 4.120 0.000 0.000 0.312 195 V C -0.146 175.937 176.094 -0.019 0.000 1.058 195 V CA -0.197 62.305 62.300 0.336 0.000 0.952 195 V CB 1.905 33.857 31.823 0.215 0.000 1.019 195 V HN 0.840 nan 8.190 nan 0.000 0.445 196 G N 2.371 111.056 108.800 -0.191 0.000 2.559 196 G HA2 0.774 4.734 3.960 0.000 0.000 0.291 196 G HA3 0.774 4.734 3.960 0.000 0.000 0.291 196 G C -0.619 174.247 174.900 -0.058 0.000 1.424 196 G CA 0.030 44.635 45.100 -0.825 0.000 0.786 196 G HN 1.466 nan 8.290 nan 0.000 0.485 197 G N -1.366 107.342 108.800 -0.153 0.000 2.494 197 G HA2 0.704 4.664 3.960 0.000 0.000 0.308 197 G HA3 0.704 4.664 3.960 0.000 0.000 0.308 197 G C -2.719 171.957 174.900 -0.372 0.000 1.263 197 G CA -0.029 44.951 45.100 -0.200 0.000 0.840 197 G HN 0.542 nan 8.290 nan 0.000 0.479 198 P HA 0.277 nan 4.420 nan 0.000 0.258 198 P C 0.867 177.959 177.300 -0.346 0.000 1.416 198 P CA 1.041 63.796 63.100 -0.575 0.000 0.927 198 P CB 0.667 32.033 31.700 -0.555 0.000 1.444 199 A N 0.577 123.298 122.820 -0.166 0.000 2.774 199 A HA -0.215 4.105 4.320 0.000 0.000 0.290 199 A C 0.640 177.892 177.584 -0.554 0.000 1.484 199 A CA 0.832 52.784 52.037 -0.142 0.000 0.863 199 A CB -2.695 16.306 19.000 0.002 0.000 0.989 199 A HN 0.564 nan 8.150 nan 0.000 0.554 200 I N -3.475 116.782 120.570 -0.521 0.000 2.823 200 I HA 0.496 4.666 4.170 0.000 0.000 0.290 200 I C 1.170 176.853 176.117 -0.722 0.000 1.091 200 I CA -0.961 59.942 61.300 -0.662 0.000 1.365 200 I CB 0.704 38.380 38.000 -0.540 0.000 1.427 200 I HN 0.289 nan 8.210 nan 0.000 0.583 201 C N 3.592 122.509 119.300 -0.637 0.000 2.553 201 C HA 0.538 4.998 4.460 0.000 0.000 0.345 201 C C 1.385 176.260 174.990 -0.192 0.000 1.369 201 C CA 0.243 59.060 59.018 -0.335 0.000 2.447 201 C CB 0.618 28.221 27.740 -0.227 0.000 2.358 201 C HN 1.024 nan 8.230 nan 0.000 0.676 202 G N -0.480 108.298 108.800 -0.037 0.000 2.653 202 G HA2 0.440 4.400 3.960 0.000 0.000 0.265 202 G HA3 0.440 4.400 3.960 0.000 0.000 0.265 202 G C 1.022 175.903 174.900 -0.032 0.000 1.237 202 G CA 0.528 45.629 45.100 0.002 0.000 0.946 202 G HN 1.930 nan 8.290 nan 0.000 0.522 203 G N -1.669 107.134 108.800 0.006 0.000 2.241 203 G HA2 -0.142 3.818 3.960 0.000 0.000 0.244 203 G HA3 -0.142 3.818 3.960 0.000 0.000 0.244 203 G C 0.810 175.719 174.900 0.016 0.000 0.998 203 G CA 1.157 46.263 45.100 0.010 0.000 0.621 203 G HN 2.155 nan 8.290 nan 0.000 0.519 204 S N -0.276 115.421 115.700 -0.006 0.000 2.569 204 S HA 0.477 4.947 4.470 0.000 0.000 0.215 204 S C 0.228 174.925 174.600 0.162 0.000 1.096 204 S CA 0.472 58.716 58.200 0.073 0.000 1.183 204 S CB 0.951 64.147 63.200 -0.007 0.000 1.324 204 S HN 0.001 nan 8.310 nan 0.000 0.421 205 D N 2.754 123.237 120.400 0.138 0.000 2.348 205 D HA -0.092 4.548 4.640 0.000 0.000 0.216 205 D C 2.139 178.575 176.300 0.227 0.000 0.970 205 D CA 0.790 54.886 54.000 0.160 0.000 0.889 205 D CB 0.127 40.993 40.800 0.110 0.000 0.912 205 D HN 0.834 nan 8.370 nan 0.000 0.524 206 E N -0.098 120.249 120.200 0.245 0.000 2.331 206 E HA -0.213 4.138 4.350 0.000 0.000 0.199 206 E C 1.594 178.383 176.600 0.316 0.000 1.008 206 E CA 0.589 57.133 56.400 0.240 0.000 0.843 206 E CB -0.770 29.044 29.700 0.190 0.000 0.761 206 E HN 0.374 nan 8.360 nan 0.000 0.507 207 W N 1.083 122.467 121.300 0.139 0.000 2.363 207 W HA -0.001 4.659 4.660 0.000 0.000 0.296 207 W C 2.307 178.977 176.519 0.251 0.000 1.212 207 W CA 0.863 58.331 57.345 0.205 0.000 1.260 207 W CB -0.504 29.015 29.460 0.099 0.000 1.131 207 W HN 0.042 nan 8.180 nan 0.000 0.530 208 I N -0.386 120.419 120.570 0.392 0.000 2.113 208 I HA -0.350 3.820 4.170 0.000 0.000 0.238 208 I C 2.417 178.691 176.117 0.262 0.000 1.070 208 I CA 2.009 63.493 61.300 0.307 0.000 1.332 208 I CB -1.198 36.923 38.000 0.201 0.000 1.044 208 I HN -0.166 nan 8.210 nan 0.000 0.402 209 T N 0.229 114.914 114.554 0.218 0.000 2.653 209 T HA -0.238 4.112 4.350 0.000 0.000 0.268 209 T C 1.500 176.343 174.700 0.237 0.000 1.035 209 T CA 1.971 64.188 62.100 0.194 0.000 1.154 209 T CB -0.369 68.633 68.868 0.223 0.000 0.862 209 T HN 0.340 nan 8.240 nan 0.000 0.441 210 D N -0.095 120.474 120.400 0.281 0.000 2.234 210 D HA 0.052 4.692 4.640 0.000 0.000 0.205 210 D C 1.678 178.090 176.300 0.187 0.000 0.962 210 D CA 0.323 54.506 54.000 0.305 0.000 0.855 210 D CB -0.329 40.653 40.800 0.303 0.000 0.951 210 D HN 0.350 nan 8.370 nan 0.000 0.500 211 F N 1.630 121.535 119.950 -0.075 0.000 2.113 211 F HA -0.033 4.494 4.527 0.000 0.000 0.297 211 F C 1.899 177.500 175.800 -0.331 0.000 1.103 211 F CA 1.078 58.735 58.000 -0.572 0.000 1.248 211 F CB -0.422 38.455 39.000 -0.205 0.000 0.999 211 F HN -0.164 nan 8.300 nan 0.000 0.475 212 L N -0.528 120.476 121.223 -0.366 0.000 2.376 212 L HA -0.140 4.200 4.340 0.000 0.000 0.219 212 L C 2.335 179.061 176.870 -0.240 0.000 1.133 212 L CA 0.559 55.148 54.840 -0.420 0.000 0.816 212 L CB -0.846 41.086 42.059 -0.212 0.000 0.933 212 L HN 0.235 nan 8.230 nan 0.000 0.449 213 H N -1.234 117.818 119.070 -0.030 0.000 2.448 213 H HA -0.075 4.481 4.556 0.000 0.000 0.292 213 H C 1.993 177.303 175.328 -0.030 0.000 1.035 213 H CA 1.001 57.048 56.048 -0.002 0.000 1.349 213 H CB -0.018 29.760 29.762 0.027 0.000 1.425 213 H HN 0.292 nan 8.280 nan 0.000 0.539 214 F N 1.202 121.067 119.950 -0.141 0.000 2.134 214 F HA -0.217 4.310 4.527 0.000 0.000 0.299 214 F C 2.276 177.956 175.800 -0.200 0.000 1.097 214 F CA 1.110 58.991 58.000 -0.198 0.000 1.264 214 F CB -0.577 38.125 39.000 -0.496 0.000 1.001 214 F HN 0.029 nan 8.300 nan 0.000 0.479 215 C N 0.607 119.738 119.300 -0.283 0.000 2.440 215 C HA -0.005 4.455 4.460 0.000 0.000 0.278 215 C C 3.150 178.134 174.990 -0.010 0.000 1.295 215 C CA 1.020 59.866 59.018 -0.287 0.000 1.738 215 C CB -1.814 25.588 27.740 -0.564 0.000 1.987 215 C HN 0.669 nan 8.230 nan 0.000 0.492 216 A N 0.315 123.209 122.820 0.125 0.000 1.872 216 A HA -0.173 4.147 4.320 0.000 0.000 0.214 216 A C 2.103 179.653 177.584 -0.057 0.000 1.187 216 A CA 1.650 53.717 52.037 0.051 0.000 0.614 216 A CB -0.695 18.271 19.000 -0.058 0.000 0.826 216 A HN 0.657 nan 8.150 nan 0.000 0.442 217 E N -0.193 119.960 120.200 -0.079 0.000 2.049 217 E HA -0.213 4.137 4.350 0.000 0.000 0.198 217 E C 1.967 178.469 176.600 -0.164 0.000 1.007 217 E CA 1.412 57.748 56.400 -0.106 0.000 0.809 217 E CB -0.082 29.563 29.700 -0.092 0.000 0.749 217 E HN 0.542 nan 8.360 nan 0.000 0.450 218 R N -0.498 119.825 120.500 -0.295 0.000 2.317 218 R HA 0.189 4.530 4.340 0.000 0.000 0.208 218 R C -0.017 176.154 176.300 -0.216 0.000 0.914 218 R CA -0.054 55.855 56.100 -0.318 0.000 1.060 218 R CB 0.356 30.295 30.300 -0.602 0.000 1.015 218 R HN 0.091 nan 8.270 nan 0.000 0.498 219 R N 0.520 120.933 120.500 -0.145 0.000 3.267 219 R HA -0.115 4.225 4.340 0.000 0.000 0.254 219 R C -0.858 175.413 176.300 -0.048 0.000 0.993 219 R CA 0.421 56.495 56.100 -0.043 0.000 0.670 219 R CB -2.337 27.939 30.300 -0.039 0.000 1.125 219 R HN 0.007 nan 8.270 nan 0.000 0.434 220 V N 1.671 121.536 119.914 -0.081 0.000 2.461 220 V HA 0.202 4.322 4.120 0.000 0.000 0.275 220 V C -1.526 174.553 176.094 -0.025 0.000 1.047 220 V CA -1.619 60.655 62.300 -0.044 0.000 0.955 220 V CB 1.435 33.267 31.823 0.016 0.000 0.988 220 V HN 0.087 nan 8.190 nan 0.000 0.471 221 P HA 0.155 nan 4.420 nan 0.000 0.263 221 P C -0.793 176.498 177.300 -0.014 0.000 1.195 221 P CA 0.276 63.359 63.100 -0.027 0.000 0.762 221 P CB 0.424 32.109 31.700 -0.024 0.000 0.799 222 V N 3.357 123.163 119.914 -0.180 0.000 2.656 222 V HA 0.339 4.460 4.120 0.000 0.000 0.307 222 V C 0.336 176.334 176.094 -0.160 0.000 1.051 222 V CA -0.300 61.882 62.300 -0.196 0.000 0.893 222 V CB 2.406 33.887 31.823 -0.570 0.000 0.999 222 V HN 0.450 nan 8.190 nan 0.000 0.426 223 D N 1.906 122.273 120.400 -0.055 0.000 2.489 223 D HA 0.234 4.874 4.640 0.000 0.000 0.231 223 D C -0.164 176.279 176.300 0.239 0.000 1.114 223 D CA 0.796 54.857 54.000 0.103 0.000 0.842 223 D CB 1.532 42.462 40.800 0.217 0.000 1.133 223 D HN 0.536 nan 8.370 nan 0.000 0.506 224 F N -0.969 119.049 119.950 0.113 0.000 2.741 224 F HA 0.587 5.114 4.527 0.000 0.000 0.313 224 F C -1.412 174.459 175.800 0.117 0.000 1.153 224 F CA -1.379 56.658 58.000 0.063 0.000 0.931 224 F CB 0.910 39.945 39.000 0.058 0.000 1.335 224 F HN -0.398 nan 8.300 nan 0.000 0.460 225 V N 2.047 122.113 119.914 0.253 0.000 2.483 225 V HA 0.708 4.828 4.120 0.000 0.000 0.295 225 V C -0.294 176.025 176.094 0.375 0.000 1.035 225 V CA -0.249 62.186 62.300 0.225 0.000 0.896 225 V CB 1.357 33.269 31.823 0.147 0.000 0.986 225 V HN 1.023 nan 8.190 nan 0.000 0.447 226 S N 5.421 121.314 115.700 0.321 0.000 2.566 226 S HA 0.901 5.371 4.470 0.000 0.000 0.298 226 S C -0.736 173.941 174.600 0.128 0.000 1.083 226 S CA -0.885 57.500 58.200 0.308 0.000 0.978 226 S CB 2.596 66.067 63.200 0.451 0.000 1.073 226 S HN 0.789 nan 8.310 nan 0.000 0.491 227 R N 0.811 121.386 120.500 0.124 0.000 2.604 227 R HA 0.288 4.629 4.340 0.000 0.000 0.261 227 R C -1.575 174.851 176.300 0.211 0.000 1.080 227 R CA -0.438 55.710 56.100 0.080 0.000 0.917 227 R CB 1.094 31.423 30.300 0.048 0.000 1.252 227 R HN 0.927 nan 8.270 nan 0.000 0.456 228 H N 0.648 119.671 119.070 -0.079 0.000 2.505 228 H HA 0.720 5.276 4.556 0.000 0.000 0.358 228 H C -0.354 174.959 175.328 -0.026 0.000 1.304 228 H CA -0.479 55.514 56.048 -0.093 0.000 1.393 228 H CB 1.322 31.044 29.762 -0.066 0.000 1.591 228 H HN 0.678 nan 8.280 nan 0.000 0.595 229 A N 1.243 124.062 122.820 -0.002 0.000 2.500 229 A HA 0.533 4.853 4.320 0.000 0.000 0.288 229 A C -1.783 175.693 177.584 -0.180 0.000 1.045 229 A CA -0.527 51.542 52.037 0.055 0.000 0.830 229 A CB 0.270 19.428 19.000 0.263 0.000 1.337 229 A HN 0.513 nan 8.150 nan 0.000 0.400 230 Y N 0.036 120.460 120.300 0.207 0.000 2.665 230 Y HA 0.650 5.200 4.550 0.000 0.000 0.336 230 Y C 1.333 177.337 175.900 0.172 0.000 1.085 230 Y CA 0.048 58.278 58.100 0.218 0.000 1.096 230 Y CB 2.562 41.221 38.460 0.332 0.000 1.301 230 Y HN 0.631 nan 8.280 nan 0.000 0.493 231 T N -3.629 111.115 114.554 0.317 0.000 3.111 231 T HA 0.151 4.501 4.350 0.000 0.000 0.284 231 T C -0.129 174.662 174.700 0.152 0.000 0.983 231 T CA -0.223 62.001 62.100 0.207 0.000 0.900 231 T CB -0.287 68.711 68.868 0.217 0.000 1.132 231 T HN 0.447 nan 8.240 nan 0.000 0.531 232 S N 1.270 117.057 115.700 0.145 0.000 2.499 232 S HA 0.595 5.066 4.470 0.000 0.000 0.279 232 S C -0.112 174.534 174.600 0.077 0.000 1.219 232 S CA -0.923 57.283 58.200 0.009 0.000 1.062 232 S CB 1.503 64.573 63.200 -0.217 0.000 0.978 232 S HN 0.272 nan 8.310 nan 0.000 0.489 233 K N 1.536 121.975 120.400 0.064 0.000 2.156 233 K HA 0.499 4.819 4.320 0.000 0.000 0.242 233 K C 0.635 177.283 176.600 0.081 0.000 1.033 233 K CA 0.041 56.390 56.287 0.102 0.000 0.878 233 K CB 0.159 32.704 32.500 0.076 0.000 1.057 233 K HN 0.856 nan 8.250 nan 0.000 0.505 234 A N 1.908 124.811 122.820 0.137 0.000 2.386 234 A HA 0.253 4.573 4.320 0.000 0.000 0.248 234 A C -2.156 175.443 177.584 0.026 0.000 1.082 234 A CA -1.279 50.828 52.037 0.117 0.000 0.789 234 A CB -0.504 18.564 19.000 0.114 0.000 1.025 234 A HN 0.427 nan 8.150 nan 0.000 0.490 235 P HA 0.010 nan 4.420 nan 0.000 0.263 235 P C -0.300 176.979 177.300 -0.036 0.000 1.175 235 P CA 0.922 63.931 63.100 -0.152 0.000 0.761 235 P CB 0.096 31.530 31.700 -0.443 0.000 0.794 236 H N 0.323 119.404 119.070 0.019 0.000 3.058 236 H HA 0.426 4.982 4.556 0.000 0.000 0.258 236 H C 0.323 175.700 175.328 0.081 0.000 1.015 236 H CA -0.208 55.863 56.048 0.038 0.000 1.210 236 H CB 0.532 30.314 29.762 0.034 0.000 1.481 236 H HN 0.197 nan 8.280 nan 0.000 0.492 237 K N 1.023 121.229 120.400 -0.323 0.000 2.426 237 K HA 0.424 4.744 4.320 0.000 0.000 0.251 237 K C -1.317 175.352 176.600 0.115 0.000 0.941 237 K CA -0.918 55.363 56.287 -0.009 0.000 0.808 237 K CB 1.968 34.514 32.500 0.077 0.000 1.265 237 K HN 0.116 nan 8.250 nan 0.000 0.432 238 K N 1.156 121.664 120.400 0.180 0.000 2.328 238 K HA 0.371 4.691 4.320 0.000 0.000 0.246 238 K C -0.306 176.414 176.600 0.200 0.000 0.955 238 K CA -0.908 55.521 56.287 0.236 0.000 0.817 238 K CB 2.030 34.698 32.500 0.280 0.000 1.208 238 K HN 0.782 nan 8.250 nan 0.000 0.432 239 T N -2.280 112.353 114.554 0.132 0.000 2.844 239 T HA 0.312 4.662 4.350 0.000 0.000 0.274 239 T C 0.904 175.604 174.700 0.000 0.000 0.991 239 T CA -0.789 61.361 62.100 0.082 0.000 0.983 239 T CB 0.163 69.044 68.868 0.023 0.000 1.310 239 T HN 0.560 nan 8.240 nan 0.000 0.596 240 F N -0.479 119.439 119.950 -0.053 0.000 2.771 240 F HA 0.393 4.920 4.527 0.000 0.000 0.299 240 F C 1.495 177.202 175.800 -0.154 0.000 1.177 240 F CA 0.573 58.529 58.000 -0.074 0.000 1.450 240 F CB -0.326 38.642 39.000 -0.054 0.000 1.114 240 F HN 0.753 nan 8.300 nan 0.000 0.587 241 E N -1.481 118.283 120.200 -0.726 0.000 2.550 241 E HA 0.214 4.564 4.350 0.000 0.000 0.206 241 E C -0.441 175.725 176.600 -0.723 0.000 0.845 241 E CA -0.050 55.740 56.400 -1.016 0.000 1.461 241 E CB 0.312 28.916 29.700 -1.827 0.000 1.452 241 E HN 0.430 nan 8.360 nan 0.000 0.780 242 Y N -0.728 119.296 120.300 -0.461 0.000 2.570 242 Y HA 0.484 5.034 4.550 0.000 0.000 0.345 242 Y C -0.941 174.665 175.900 -0.490 0.000 1.014 242 Y CA -1.270 56.509 58.100 -0.534 0.000 1.063 242 Y CB 1.769 39.784 38.460 -0.742 0.000 1.272 242 Y HN -0.110 nan 8.280 nan 0.000 0.477 243 Y N 0.644 120.804 120.300 -0.234 0.000 2.393 243 Y HA 0.413 4.963 4.550 0.000 0.000 0.341 243 Y C -1.185 174.467 175.900 -0.414 0.000 0.988 243 Y CA -1.180 56.770 58.100 -0.249 0.000 1.078 243 Y CB 1.751 40.131 38.460 -0.134 0.000 1.203 243 Y HN 0.470 nan 8.280 nan 0.000 0.453 244 Y N 2.231 122.513 120.300 -0.029 0.000 2.335 244 Y HA 0.401 4.951 4.550 0.000 0.000 0.338 244 Y C -0.278 175.462 175.900 -0.267 0.000 0.977 244 Y CA -0.761 57.226 58.100 -0.187 0.000 1.114 244 Y CB 1.697 40.003 38.460 -0.256 0.000 1.182 244 Y HN 0.479 nan 8.280 nan 0.000 0.463 245 Q N 1.950 121.820 119.800 0.116 0.000 2.413 245 Q HA 0.380 4.720 4.340 0.000 0.000 0.276 245 Q C -1.205 174.927 176.000 0.219 0.000 1.099 245 Q CA -1.160 54.747 55.803 0.173 0.000 0.814 245 Q CB 2.802 31.499 28.738 -0.068 0.000 1.379 245 Q HN 0.608 nan 8.270 nan 0.000 0.436 246 E N 1.138 121.434 120.200 0.159 0.000 2.319 246 E HA 0.427 4.777 4.350 0.000 0.000 0.268 246 E C -0.945 175.667 176.600 0.020 0.000 1.050 246 E CA -0.359 56.058 56.400 0.029 0.000 0.878 246 E CB 1.068 30.726 29.700 -0.071 0.000 1.066 246 E HN 0.297 nan 8.360 nan 0.000 0.406 247 L N 2.273 123.510 121.223 0.023 0.000 2.346 247 L HA 0.313 4.654 4.340 0.000 0.000 0.276 247 L C 0.236 177.165 176.870 0.098 0.000 1.006 247 L CA -0.987 53.880 54.840 0.045 0.000 0.817 247 L CB 1.396 43.467 42.059 0.020 0.000 1.272 247 L HN 0.361 nan 8.230 nan 0.000 0.421 248 E N 3.329 123.600 120.200 0.118 0.000 2.404 248 E HA 0.166 4.516 4.350 0.000 0.000 0.261 248 E C -2.205 174.528 176.600 0.221 0.000 1.074 248 E CA -1.420 55.057 56.400 0.130 0.000 0.917 248 E CB 0.338 30.105 29.700 0.111 0.000 0.965 248 E HN 0.276 nan 8.360 nan 0.000 0.433 249 P HA 0.047 nan 4.420 nan 0.000 0.271 249 P C -2.145 175.141 177.300 -0.025 0.000 1.244 249 P CA -1.101 62.037 63.100 0.063 0.000 0.793 249 P CB -0.197 31.498 31.700 -0.008 0.000 0.984 250 P HA -0.056 nan 4.420 nan 0.000 0.222 250 P C 1.465 178.649 177.300 -0.192 0.000 1.153 250 P CA 1.203 64.075 63.100 -0.381 0.000 0.798 250 P CB -0.138 31.150 31.700 -0.687 0.000 0.796 251 E N 0.006 120.119 120.200 -0.146 0.000 2.187 251 E HA -0.253 4.097 4.350 0.000 0.000 0.199 251 E C 1.693 178.218 176.600 -0.125 0.000 1.004 251 E CA 1.160 57.491 56.400 -0.115 0.000 0.813 251 E CB -0.569 29.089 29.700 -0.070 0.000 0.736 251 E HN 0.335 nan 8.360 nan 0.000 0.468 252 D N 0.330 120.684 120.400 -0.078 0.000 2.117 252 D HA -0.153 4.487 4.640 0.000 0.000 0.198 252 D C 2.040 178.273 176.300 -0.112 0.000 0.982 252 D CA 0.775 54.742 54.000 -0.055 0.000 0.828 252 D CB -0.038 40.773 40.800 0.017 0.000 0.967 252 D HN 0.181 nan 8.370 nan 0.000 0.464 253 M N 0.049 119.559 119.600 -0.150 0.000 2.117 253 M HA -0.132 4.348 4.480 0.000 0.000 0.262 253 M C 2.255 178.115 176.300 -0.733 0.000 1.065 253 M CA 1.024 56.113 55.300 -0.352 0.000 1.114 253 M CB 0.070 32.480 32.600 -0.316 0.000 1.361 253 M HN 0.022 nan 8.290 nan 0.000 0.408 254 L N -0.491 120.373 121.223 -0.598 0.000 2.141 254 L HA -0.170 4.170 4.340 0.000 0.000 0.209 254 L C 2.209 178.790 176.870 -0.482 0.000 1.094 254 L CA 0.928 55.417 54.840 -0.586 0.000 0.763 254 L CB -0.540 41.338 42.059 -0.301 0.000 0.908 254 L HN 0.262 nan 8.230 nan 0.000 0.437 255 E N -0.017 119.988 120.200 -0.325 0.000 2.208 255 E HA -0.183 4.168 4.350 0.000 0.000 0.193 255 E C 2.174 178.679 176.600 -0.159 0.000 0.988 255 E CA 0.917 57.175 56.400 -0.237 0.000 0.828 255 E CB 0.102 29.718 29.700 -0.141 0.000 0.763 255 E HN 0.383 nan 8.360 nan 0.000 0.478 256 Q N -0.971 118.745 119.800 -0.141 0.000 2.046 256 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 256 Q C 1.691 177.758 176.000 0.111 0.000 0.975 256 Q CA 1.282 57.077 55.803 -0.015 0.000 0.836 256 Q CB -0.172 28.564 28.738 -0.004 0.000 0.896 256 Q HN 0.316 nan 8.270 nan 0.000 0.428 257 F N 1.167 121.033 119.950 -0.140 0.000 2.126 257 F HA -0.204 4.323 4.527 0.000 0.000 0.299 257 F C 2.324 178.052 175.800 -0.121 0.000 1.096 257 F CA 1.406 59.337 58.000 -0.114 0.000 1.255 257 F CB -0.813 38.119 39.000 -0.114 0.000 0.997 257 F HN 0.076 nan 8.300 nan 0.000 0.479 258 K N -0.281 120.037 120.400 -0.136 0.000 2.062 258 K HA -0.115 4.205 4.320 0.000 0.000 0.205 258 K C 1.990 178.568 176.600 -0.036 0.000 1.051 258 K CA 1.760 57.912 56.287 -0.225 0.000 0.941 258 K CB -0.302 31.848 32.500 -0.582 0.000 0.719 258 K HN 0.069 nan 8.250 nan 0.000 0.440 259 T N 0.450 114.982 114.554 -0.036 0.000 2.788 259 T HA -0.083 4.267 4.350 0.000 0.000 0.268 259 T C 1.721 176.449 174.700 0.047 0.000 1.044 259 T CA 1.328 63.434 62.100 0.009 0.000 1.139 259 T CB -0.020 68.852 68.868 0.007 0.000 0.867 259 T HN 0.015 nan 8.240 nan 0.000 0.454 260 V N 1.417 121.370 119.914 0.065 0.000 2.453 260 V HA -0.070 4.050 4.120 0.000 0.000 0.247 260 V C 2.582 178.721 176.094 0.075 0.000 1.048 260 V CA 1.331 63.678 62.300 0.078 0.000 1.049 260 V CB -0.499 31.376 31.823 0.087 0.000 0.672 260 V HN 0.239 nan 8.190 nan 0.000 0.457 261 R N 1.672 122.220 120.500 0.080 0.000 2.083 261 R HA -0.149 4.191 4.340 0.000 0.000 0.237 261 R C 2.140 178.484 176.300 0.075 0.000 1.137 261 R CA 2.208 58.360 56.100 0.087 0.000 0.951 261 R CB -1.118 29.264 30.300 0.137 0.000 0.851 261 R HN 0.416 nan 8.270 nan 0.000 0.434 262 A N 0.540 123.402 122.820 0.070 0.000 1.902 262 A HA -0.090 4.231 4.320 0.000 0.000 0.217 262 A C 2.366 179.981 177.584 0.053 0.000 1.181 262 A CA 1.504 53.576 52.037 0.058 0.000 0.623 262 A CB -0.653 18.377 19.000 0.050 0.000 0.818 262 A HN 0.381 nan 8.150 nan 0.000 0.443 263 L N -0.712 120.547 121.223 0.061 0.000 2.131 263 L HA -0.173 4.168 4.340 0.000 0.000 0.210 263 L C 2.320 179.224 176.870 0.057 0.000 1.092 263 L CA 1.217 56.097 54.840 0.068 0.000 0.759 263 L CB -0.420 41.690 42.059 0.085 0.000 0.903 263 L HN 0.433 nan 8.230 nan 0.000 0.435 264 I N -1.096 119.507 120.570 0.055 0.000 2.500 264 I HA -0.183 3.988 4.170 0.000 0.000 0.252 264 I C 2.521 178.651 176.117 0.022 0.000 1.142 264 I CA 0.678 62.006 61.300 0.045 0.000 1.451 264 I CB -0.232 37.802 38.000 0.057 0.000 1.093 264 I HN 0.152 nan 8.210 nan 0.000 0.430 265 R N 0.633 121.144 120.500 0.019 0.000 2.189 265 R HA -0.080 4.261 4.340 0.000 0.000 0.218 265 R C 1.564 177.850 176.300 -0.024 0.000 1.074 265 R CA 0.827 56.919 56.100 -0.014 0.000 0.991 265 R CB -0.190 30.114 30.300 0.006 0.000 0.883 265 R HN 0.458 nan 8.270 nan 0.000 0.457 266 Q N 0.543 120.347 119.800 0.006 0.000 2.320 266 Q HA 0.037 4.377 4.340 0.000 0.000 0.201 266 Q C 0.382 176.395 176.000 0.021 0.000 0.910 266 Q CA -0.057 55.757 55.803 0.018 0.000 0.946 266 Q CB 0.810 29.575 28.738 0.045 0.000 1.062 266 Q HN 0.144 nan 8.270 nan 0.000 0.503 267 S N -0.974 114.713 115.700 -0.022 0.000 2.730 267 S HA 0.359 4.829 4.470 0.000 0.000 0.284 267 S C -2.035 172.494 174.600 -0.119 0.000 1.153 267 S CA -1.436 56.706 58.200 -0.095 0.000 0.995 267 S CB 1.068 64.211 63.200 -0.094 0.000 1.058 267 S HN -0.195 nan 8.310 nan 0.000 0.552 268 P HA 0.129 nan 4.420 nan 0.000 0.226 268 P C -0.425 176.542 177.300 -0.554 0.000 1.153 268 P CA 0.921 63.804 63.100 -0.363 0.000 0.777 268 P CB -0.143 31.270 31.700 -0.480 0.000 0.794 269 F N -0.148 119.718 119.950 -0.139 0.000 2.389 269 F HA 0.314 4.841 4.527 0.000 0.000 0.327 269 F C -1.389 174.353 175.800 -0.098 0.000 1.204 269 F CA -2.275 55.665 58.000 -0.100 0.000 1.209 269 F CB 0.787 39.725 39.000 -0.104 0.000 1.460 269 F HN -0.062 nan 8.300 nan 0.000 0.537 270 P HA -0.184 nan 4.420 nan 0.000 0.220 270 P C 0.875 178.095 177.300 -0.133 0.000 1.148 270 P CA 1.626 64.631 63.100 -0.158 0.000 0.803 270 P CB 0.240 31.730 31.700 -0.350 0.000 0.782 271 H N -1.168 117.946 119.070 0.073 0.000 2.520 271 H HA 0.289 4.845 4.556 0.000 0.000 0.284 271 H C 0.894 176.260 175.328 0.062 0.000 1.037 271 H CA -0.470 55.614 56.048 0.059 0.000 1.168 271 H CB -0.265 29.529 29.762 0.054 0.000 1.497 271 H HN 0.163 nan 8.280 nan 0.000 0.547 272 L N 2.579 123.904 121.223 0.170 0.000 2.456 272 L HA 0.121 4.461 4.340 0.000 0.000 0.272 272 L C -1.753 175.159 176.870 0.070 0.000 1.189 272 L CA -1.676 53.236 54.840 0.120 0.000 0.846 272 L CB 0.320 42.427 42.059 0.080 0.000 1.111 272 L HN -0.058 nan 8.230 nan 0.000 0.475 273 P HA 0.042 nan 4.420 nan 0.000 0.267 273 P C -0.931 176.261 177.300 -0.179 0.000 1.200 273 P CA -0.277 62.757 63.100 -0.110 0.000 0.772 273 P CB 0.571 32.163 31.700 -0.181 0.000 0.855 274 L N 4.184 125.256 121.223 -0.252 0.000 2.319 274 L HA 0.382 4.722 4.340 0.000 0.000 0.281 274 L C -1.030 175.671 176.870 -0.282 0.000 1.005 274 L CA -0.268 54.467 54.840 -0.175 0.000 0.828 274 L CB 0.253 42.269 42.059 -0.072 0.000 1.227 274 L HN 0.346 nan 8.230 nan 0.000 0.415 275 H N 6.628 125.751 119.070 0.089 0.000 2.581 275 H HA 0.384 4.941 4.556 0.000 0.000 0.308 275 H C -0.370 174.953 175.328 -0.007 0.000 1.040 275 H CA -0.910 55.152 56.048 0.023 0.000 1.231 275 H CB 1.367 31.172 29.762 0.073 0.000 1.396 275 H HN 0.419 nan 8.280 nan 0.000 0.467 276 I N 4.084 124.665 120.570 0.018 0.000 2.483 276 I HA -0.065 4.105 4.170 0.000 0.000 0.291 276 I C 1.662 177.777 176.117 -0.003 0.000 1.112 276 I CA 0.167 61.457 61.300 -0.017 0.000 1.350 276 I CB -0.202 37.696 38.000 -0.170 0.000 1.419 276 I HN 0.567 nan 8.210 nan 0.000 0.523 277 T N 2.195 116.695 114.554 -0.089 0.000 3.081 277 T HA 0.228 4.579 4.350 0.000 0.000 0.250 277 T C 0.532 175.010 174.700 -0.371 0.000 1.100 277 T CA 0.058 61.976 62.100 -0.305 0.000 1.038 277 T CB 0.179 68.797 68.868 -0.415 0.000 0.962 277 T HN 0.563 nan 8.240 nan 0.000 0.516 278 E N 0.574 120.521 120.200 -0.421 0.000 2.290 278 E HA 0.521 4.872 4.350 0.000 0.000 0.274 278 E C -1.827 174.563 176.600 -0.350 0.000 0.889 278 E CA -1.156 54.921 56.400 -0.538 0.000 0.760 278 E CB 2.199 31.212 29.700 -1.144 0.000 1.206 278 E HN 0.566 nan 8.360 nan 0.000 0.419 279 Y N 1.175 121.229 120.300 -0.409 0.000 2.479 279 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 279 Y C -1.391 174.271 175.900 -0.396 0.000 1.055 279 Y CA -0.562 57.242 58.100 -0.495 0.000 1.023 279 Y CB 1.626 40.070 38.460 -0.028 0.000 1.287 279 Y HN 0.576 nan 8.280 nan 0.000 0.447 280 N N 0.108 118.561 118.700 -0.412 0.000 3.344 280 N HA 0.380 5.120 4.740 0.000 0.000 0.296 280 N C 0.385 175.998 175.510 0.172 0.000 1.571 280 N CA -0.188 52.798 53.050 -0.106 0.000 0.844 280 N CB 1.636 40.203 38.487 0.133 0.000 1.718 280 N HN 0.838 nan 8.380 nan 0.000 0.589 281 T N -1.357 113.237 114.554 0.067 0.000 2.559 281 T HA -0.036 4.314 4.350 0.000 0.000 0.251 281 T C 1.151 175.929 174.700 0.130 0.000 1.122 281 T CA 0.962 62.964 62.100 -0.163 0.000 1.231 281 T CB -0.781 67.788 68.868 -0.498 0.000 0.881 281 T HN 0.397 nan 8.240 nan 0.000 0.397 282 S N 1.180 116.893 115.700 0.021 0.000 2.632 282 S HA 0.331 4.801 4.470 0.000 0.000 0.271 282 S C 0.323 175.097 174.600 0.291 0.000 1.260 282 S CA -0.826 57.356 58.200 -0.029 0.000 1.010 282 S CB 0.574 63.616 63.200 -0.264 0.000 0.965 282 S HN 0.631 nan 8.310 nan 0.000 0.534 283 Y N 1.208 121.516 120.300 0.013 0.000 2.571 283 Y HA 0.531 5.082 4.550 0.000 0.000 0.275 283 Y C 0.543 176.659 175.900 0.360 0.000 1.179 283 Y CA -0.886 57.065 58.100 -0.248 0.000 1.242 283 Y CB -0.713 37.168 38.460 -0.966 0.000 1.126 283 Y HN 0.462 nan 8.280 nan 0.000 0.524 284 S N 3.079 118.944 115.700 0.274 0.000 2.451 284 S HA 0.383 4.853 4.470 0.000 0.000 0.301 284 S C -2.008 172.357 174.600 -0.391 0.000 1.116 284 S CA -1.856 56.455 58.200 0.184 0.000 1.093 284 S CB 1.256 64.580 63.200 0.206 0.000 1.017 284 S HN 0.127 nan 8.310 nan 0.000 0.482 285 P HA 0.136 nan 4.420 nan 0.000 0.253 285 P C 0.406 177.453 177.300 -0.420 0.000 1.281 285 P CA 0.341 62.833 63.100 -1.014 0.000 0.792 285 P CB -0.621 30.835 31.700 -0.407 0.000 1.193 286 I N -4.833 115.586 120.570 -0.251 0.000 3.426 286 I HA 0.425 4.595 4.170 0.000 0.000 0.329 286 I C -0.202 175.828 176.117 -0.145 0.000 1.553 286 I CA -0.690 60.525 61.300 -0.141 0.000 1.019 286 I CB -0.201 37.688 38.000 -0.185 0.000 1.376 286 I HN -0.296 nan 8.210 nan 0.000 0.525 287 N N 3.041 121.643 118.700 -0.163 0.000 2.527 287 N HA 0.358 5.099 4.740 0.000 0.000 0.236 287 N C -1.797 173.551 175.510 -0.270 0.000 0.999 287 N CA -2.259 50.648 53.050 -0.238 0.000 0.935 287 N CB 1.629 39.982 38.487 -0.222 0.000 1.132 287 N HN -0.049 nan 8.380 nan 0.000 0.511 288 P HA -0.204 nan 4.420 nan 0.000 0.218 288 P C 1.562 178.607 177.300 -0.426 0.000 1.146 288 P CA 0.634 63.511 63.100 -0.372 0.000 0.820 288 P CB 0.442 31.932 31.700 -0.349 0.000 0.778 289 V N 0.048 119.739 119.914 -0.372 0.000 2.363 289 V HA -0.332 3.789 4.120 0.000 0.000 0.254 289 V C 2.130 177.980 176.094 -0.406 0.000 1.074 289 V CA 2.131 64.190 62.300 -0.403 0.000 1.069 289 V CB -1.075 30.517 31.823 -0.385 0.000 0.659 289 V HN 0.276 nan 8.190 nan 0.000 0.455 290 H N -0.273 118.633 119.070 -0.272 0.000 2.489 290 H HA -0.088 4.469 4.556 0.000 0.000 0.295 290 H C 1.675 176.858 175.328 -0.241 0.000 1.082 290 H CA 1.639 57.566 56.048 -0.202 0.000 1.295 290 H CB -0.145 29.477 29.762 -0.233 0.000 1.380 290 H HN 0.586 nan 8.280 nan 0.000 0.548 291 D N 0.589 120.808 120.400 -0.302 0.000 2.339 291 D HA -0.002 4.638 4.640 0.000 0.000 0.217 291 D C 1.161 177.128 176.300 -0.556 0.000 1.050 291 D CA 0.218 53.980 54.000 -0.396 0.000 0.856 291 D CB 0.364 40.865 40.800 -0.500 0.000 0.922 291 D HN 0.395 nan 8.370 nan 0.000 0.518 292 T N -3.156 111.081 114.554 -0.528 0.000 2.923 292 T HA 0.600 4.950 4.350 0.000 0.000 0.281 292 T C 1.428 176.036 174.700 -0.154 0.000 0.995 292 T CA -0.388 61.435 62.100 -0.462 0.000 0.985 292 T CB 2.131 70.659 68.868 -0.567 0.000 1.114 292 T HN -0.139 nan 8.240 nan 0.000 0.548 293 A N 0.344 123.136 122.820 -0.047 0.000 1.930 293 A HA 0.088 4.408 4.320 0.000 0.000 0.217 293 A C 2.208 179.825 177.584 0.056 0.000 1.175 293 A CA 1.347 53.413 52.037 0.049 0.000 0.627 293 A CB -1.144 17.916 19.000 0.099 0.000 0.815 293 A HN 0.922 nan 8.150 nan 0.000 0.443 294 L N 0.338 121.575 121.223 0.024 0.000 2.043 294 L HA -0.264 4.076 4.340 0.000 0.000 0.212 294 L C 2.242 179.168 176.870 0.093 0.000 1.075 294 L CA 2.268 57.147 54.840 0.064 0.000 0.752 294 L CB -0.452 41.623 42.059 0.026 0.000 0.891 294 L HN 0.541 nan 8.230 nan 0.000 0.432 295 N N -0.495 118.217 118.700 0.020 0.000 2.120 295 N HA -0.208 4.532 4.740 0.000 0.000 0.188 295 N C 1.810 177.397 175.510 0.128 0.000 1.024 295 N CA 1.403 54.485 53.050 0.053 0.000 0.852 295 N CB -0.024 38.471 38.487 0.014 0.000 1.003 295 N HN 0.538 nan 8.380 nan 0.000 0.424 296 A N 1.069 123.942 122.820 0.087 0.000 1.877 296 A HA -0.035 4.285 4.320 0.000 0.000 0.216 296 A C 2.390 180.021 177.584 0.080 0.000 1.186 296 A CA 1.958 54.037 52.037 0.070 0.000 0.620 296 A CB -0.969 18.071 19.000 0.067 0.000 0.822 296 A HN 0.434 nan 8.150 nan 0.000 0.443 297 A N -1.782 121.123 122.820 0.141 0.000 1.933 297 A HA -0.143 4.177 4.320 0.000 0.000 0.218 297 A C 2.158 179.799 177.584 0.095 0.000 1.175 297 A CA 1.650 53.796 52.037 0.181 0.000 0.628 297 A CB -0.800 18.344 19.000 0.239 0.000 0.814 297 A HN 0.740 nan 8.150 nan 0.000 0.444 298 Y N -0.679 119.635 120.300 0.023 0.000 2.163 298 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 298 Y C 1.997 177.870 175.900 -0.045 0.000 1.136 298 Y CA 1.748 59.858 58.100 0.017 0.000 1.147 298 Y CB -0.082 38.409 38.460 0.051 0.000 0.987 298 Y HN 0.244 nan 8.280 nan 0.000 0.509 299 I N 0.253 120.994 120.570 0.285 0.000 2.761 299 I HA -0.138 4.032 4.170 0.000 0.000 0.261 299 I C 2.450 178.457 176.117 -0.183 0.000 1.198 299 I CA 1.134 62.568 61.300 0.222 0.000 1.482 299 I CB -0.657 37.523 38.000 0.301 0.000 1.100 299 I HN 0.322 nan 8.210 nan 0.000 0.445 300 A N 0.325 122.891 122.820 -0.424 0.000 1.908 300 A HA -0.277 4.044 4.320 0.000 0.000 0.218 300 A C 2.419 179.316 177.584 -1.145 0.000 1.181 300 A CA 2.001 53.531 52.037 -0.845 0.000 0.627 300 A CB -0.597 17.914 19.000 -0.815 0.000 0.818 300 A HN 0.362 nan 8.150 nan 0.000 0.445 301 R N -0.294 119.582 120.500 -1.040 0.000 2.152 301 R HA -0.092 4.248 4.340 0.000 0.000 0.232 301 R C 1.597 177.744 176.300 -0.255 0.000 1.117 301 R CA 1.579 57.382 56.100 -0.495 0.000 0.981 301 R CB -0.353 29.878 30.300 -0.116 0.000 0.870 301 R HN 0.462 nan 8.270 nan 0.000 0.451 302 I N 0.406 120.839 120.570 -0.228 0.000 2.286 302 I HA -0.176 3.994 4.170 0.000 0.000 0.245 302 I C 2.068 178.151 176.117 -0.056 0.000 1.104 302 I CA 1.044 62.263 61.300 -0.135 0.000 1.397 302 I CB -1.083 36.932 38.000 0.024 0.000 1.072 302 I HN 0.219 nan 8.210 nan 0.000 0.417 303 L N -0.003 121.135 121.223 -0.142 0.000 2.042 303 L HA -0.228 4.112 4.340 0.000 0.000 0.210 303 L C 2.767 179.692 176.870 0.091 0.000 1.076 303 L CA 1.517 56.229 54.840 -0.214 0.000 0.749 303 L CB -0.738 40.353 42.059 -1.613 0.000 0.893 303 L HN 0.203 nan 8.230 nan 0.000 0.432 304 S N -0.581 115.153 115.700 0.057 0.000 2.359 304 S HA -0.200 4.270 4.470 0.000 0.000 0.224 304 S C 1.831 176.646 174.600 0.357 0.000 1.035 304 S CA 1.752 60.170 58.200 0.363 0.000 1.018 304 S CB -0.021 63.349 63.200 0.283 0.000 0.876 304 S HN 0.484 nan 8.310 nan 0.000 0.448 305 E N -0.725 119.593 120.200 0.196 0.000 2.372 305 E HA 0.156 4.506 4.350 0.000 0.000 0.201 305 E C 2.241 178.902 176.600 0.102 0.000 0.938 305 E CA 0.406 56.900 56.400 0.157 0.000 0.944 305 E CB -0.462 29.340 29.700 0.171 0.000 0.937 305 E HN 0.551 nan 8.360 nan 0.000 0.495 306 G N 1.963 110.752 108.800 -0.018 0.000 2.663 306 G HA2 -0.365 3.596 3.960 0.000 0.000 0.222 306 G HA3 -0.365 3.596 3.960 0.000 0.000 0.222 306 G C 1.565 176.410 174.900 -0.091 0.000 1.146 306 G CA 1.328 46.240 45.100 -0.314 0.000 0.764 306 G HN 0.401 nan 8.290 nan 0.000 0.608 307 G N 0.468 109.363 108.800 0.158 0.000 2.448 307 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 307 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 307 G C 1.394 176.273 174.900 -0.036 0.000 1.127 307 G CA 1.273 46.463 45.100 0.150 0.000 0.766 307 G HN 0.379 nan 8.290 nan 0.000 0.552 308 D N 0.335 120.629 120.400 -0.176 0.000 2.126 308 D HA -0.164 4.476 4.640 0.000 0.000 0.190 308 D C 1.965 177.968 176.300 -0.495 0.000 1.001 308 D CA 1.397 55.115 54.000 -0.471 0.000 0.841 308 D CB -0.304 39.901 40.800 -0.992 0.000 0.949 308 D HN 0.579 nan 8.370 nan 0.000 0.446 309 Y N -0.422 119.902 120.300 0.040 0.000 2.479 309 Y HA 0.157 4.707 4.550 0.000 0.000 0.283 309 Y C 1.000 176.874 175.900 -0.045 0.000 1.109 309 Y CA -0.310 57.806 58.100 0.027 0.000 1.239 309 Y CB 0.513 39.030 38.460 0.095 0.000 1.108 309 Y HN -0.185 nan 8.280 nan 0.000 0.548 310 V N -2.642 117.270 119.914 -0.005 0.000 2.656 310 V HA 0.376 4.496 4.120 0.000 0.000 0.307 310 V C 0.060 176.130 176.094 -0.039 0.000 1.051 310 V CA -0.982 61.248 62.300 -0.116 0.000 0.893 310 V CB 2.121 33.687 31.823 -0.427 0.000 0.999 310 V HN 0.112 nan 8.190 nan 0.000 0.426 311 D N 2.653 123.016 120.400 -0.060 0.000 2.178 311 D HA -0.016 4.625 4.640 0.000 0.000 0.202 311 D C 1.016 177.292 176.300 -0.040 0.000 0.974 311 D CA 1.903 55.861 54.000 -0.070 0.000 0.841 311 D CB 0.498 41.218 40.800 -0.133 0.000 0.953 311 D HN 0.883 nan 8.370 nan 0.000 0.478 312 S N -0.358 115.414 115.700 0.120 0.000 2.607 312 S HA 0.614 5.084 4.470 0.000 0.000 0.273 312 S C -1.349 173.433 174.600 0.304 0.000 1.148 312 S CA -1.043 57.268 58.200 0.184 0.000 0.833 312 S CB 1.833 65.142 63.200 0.182 0.000 1.130 312 S HN 0.084 nan 8.310 nan 0.000 0.470 313 F N -1.129 118.857 119.950 0.060 0.000 2.651 313 F HA 0.776 5.303 4.527 0.000 0.000 0.329 313 F C -0.698 175.313 175.800 0.351 0.000 1.186 313 F CA -0.921 57.094 58.000 0.025 0.000 1.046 313 F CB 1.292 40.112 39.000 -0.299 0.000 1.296 313 F HN 0.608 nan 8.300 nan 0.000 0.497 314 S N 3.570 119.527 115.700 0.428 0.000 2.498 314 S HA 0.375 4.845 4.470 0.000 0.000 0.324 314 S C -1.245 173.517 174.600 0.270 0.000 1.071 314 S CA -0.416 57.918 58.200 0.224 0.000 1.113 314 S CB 0.227 63.407 63.200 -0.034 0.000 0.976 314 S HN 0.696 nan 8.310 nan 0.000 0.462 315 Y N 5.903 126.197 120.300 -0.009 0.000 2.587 315 Y HA 0.168 4.718 4.550 0.000 0.000 0.344 315 Y C 0.061 175.787 175.900 -0.290 0.000 1.061 315 Y CA -0.189 57.657 58.100 -0.424 0.000 1.370 315 Y CB 0.306 38.589 38.460 -0.295 0.000 1.163 315 Y HN 0.735 nan 8.280 nan 0.000 0.527 316 W N 9.865 130.635 121.300 -0.884 0.000 2.581 316 W HA 0.197 4.857 4.660 0.000 0.000 0.359 316 W C -0.720 175.224 176.519 -0.958 0.000 1.167 316 W CA 0.078 56.930 57.345 -0.821 0.000 1.517 316 W CB 0.431 29.384 29.460 -0.845 0.000 1.519 316 W HN 0.742 nan 8.180 nan 0.000 0.431 317 T N 1.277 115.459 114.554 -0.619 0.000 2.716 317 T HA 0.340 4.690 4.350 0.000 0.000 0.286 317 T C 0.531 175.139 174.700 -0.155 0.000 1.052 317 T CA -0.708 61.072 62.100 -0.535 0.000 1.024 317 T CB 1.097 69.482 68.868 -0.805 0.000 1.349 317 T HN 0.319 nan 8.240 nan 0.000 0.525 318 F N -0.174 119.536 119.950 -0.400 0.000 2.558 318 F HA 0.516 5.043 4.527 0.000 0.000 0.298 318 F C 0.623 176.295 175.800 -0.214 0.000 1.119 318 F CA 0.105 57.906 58.000 -0.332 0.000 1.451 318 F CB 0.027 38.781 39.000 -0.410 0.000 1.091 318 F HN 0.627 nan 8.300 nan 0.000 0.563 319 S N -0.424 114.632 115.700 -1.073 0.000 2.550 319 S HA 0.253 4.723 4.470 0.000 0.000 0.270 319 S C -0.307 173.937 174.600 -0.594 0.000 1.145 319 S CA -0.727 56.866 58.200 -1.012 0.000 0.852 319 S CB 1.312 63.366 63.200 -1.910 0.000 1.119 319 S HN 0.127 nan 8.310 nan 0.000 0.465 320 D N 1.368 121.543 120.400 -0.375 0.000 2.355 320 D HA 0.091 4.731 4.640 0.000 0.000 0.218 320 D C 0.426 176.621 176.300 -0.176 0.000 1.004 320 D CA 0.515 54.383 54.000 -0.221 0.000 0.880 320 D CB 0.031 40.778 40.800 -0.089 0.000 0.911 320 D HN 0.344 nan 8.370 nan 0.000 0.528 321 V N 2.127 121.833 119.914 -0.347 0.000 2.416 321 V HA 0.030 4.150 4.120 0.000 0.000 0.267 321 V C -0.190 175.903 176.094 -0.001 0.000 1.007 321 V CA 0.564 62.723 62.300 -0.236 0.000 1.102 321 V CB -1.085 30.558 31.823 -0.301 0.000 1.035 321 V HN -0.036 nan 8.190 nan 0.000 0.473 322 F N 3.007 122.842 119.950 -0.190 0.000 2.725 322 F HA 0.387 4.914 4.527 0.000 0.000 0.309 322 F C 0.397 176.141 175.800 -0.094 0.000 1.132 322 F CA -0.590 57.329 58.000 -0.135 0.000 0.957 322 F CB 2.066 40.987 39.000 -0.131 0.000 1.286 322 F HN 0.393 nan 8.300 nan 0.000 0.440 323 E N 1.232 121.321 120.200 -0.185 0.000 2.712 323 E HA 0.044 4.394 4.350 0.000 0.000 0.221 323 E C 0.816 177.531 176.600 0.191 0.000 0.943 323 E CA 0.062 56.472 56.400 0.016 0.000 1.259 323 E CB 0.646 30.426 29.700 0.134 0.000 1.167 323 E HN 0.722 nan 8.360 nan 0.000 0.569 324 E N 0.820 121.031 120.200 0.017 0.000 2.136 324 E HA -0.169 4.181 4.350 0.000 0.000 0.202 324 E C 0.901 177.640 176.600 0.231 0.000 1.019 324 E CA 1.051 57.438 56.400 -0.022 0.000 0.819 324 E CB 0.074 29.621 29.700 -0.255 0.000 0.739 324 E HN 0.175 nan 8.360 nan 0.000 0.458 325 M N 1.472 121.177 119.600 0.176 0.000 3.076 325 M HA 0.132 4.612 4.480 0.000 0.000 0.296 325 M C -0.591 175.640 176.300 -0.115 0.000 1.185 325 M CA -0.033 55.311 55.300 0.074 0.000 0.932 325 M CB 0.037 32.659 32.600 0.036 0.000 1.288 325 M HN -0.022 nan 8.290 nan 0.000 0.536 326 D N 0.163 120.362 120.400 -0.335 0.000 10.640 326 D HA -0.150 4.490 4.640 0.000 0.000 0.360 326 D C -0.800 175.181 176.300 -0.531 0.000 3.073 326 D CA 0.396 53.860 54.000 -0.893 0.000 2.519 326 D CB 0.613 41.077 40.800 -0.561 0.000 1.179 326 D HN 0.129 nan 8.370 nan 0.000 0.978 327 V N 2.494 122.095 119.914 -0.521 0.000 2.540 327 V HA 0.139 4.259 4.120 0.000 0.000 0.297 327 V C -1.505 174.424 176.094 -0.276 0.000 1.024 327 V CA -0.512 61.611 62.300 -0.295 0.000 1.105 327 V CB 0.442 32.146 31.823 -0.199 0.000 0.938 327 V HN 0.405 nan 8.190 nan 0.000 0.482 328 P HA -0.042 nan 4.420 nan 0.000 0.257 328 P C 0.377 177.526 177.300 -0.250 0.000 1.153 328 P CA 0.591 63.328 63.100 -0.606 0.000 0.762 328 P CB 0.192 31.335 31.700 -0.928 0.000 0.743 329 K N 1.904 122.208 120.400 -0.159 0.000 2.444 329 K HA 0.345 4.665 4.320 0.000 0.000 0.193 329 K C 0.539 177.183 176.600 0.073 0.000 1.024 329 K CA 0.158 56.471 56.287 0.044 0.000 1.077 329 K CB 0.375 32.872 32.500 -0.005 0.000 0.833 329 K HN 0.515 nan 8.250 nan 0.000 0.517 330 A N -0.035 122.799 122.820 0.024 0.000 2.597 330 A HA 0.189 4.509 4.320 0.000 0.000 0.292 330 A C -0.044 177.551 177.584 0.017 0.000 1.057 330 A CA -0.771 51.284 52.037 0.031 0.000 0.674 330 A CB 0.350 19.465 19.000 0.191 0.000 1.278 330 A HN 0.017 nan 8.150 nan 0.000 0.416 331 L N 0.943 122.112 121.223 -0.091 0.000 1.963 331 L HA 0.050 4.390 4.340 0.000 0.000 0.220 331 L C 0.417 176.898 176.870 -0.648 0.000 1.076 331 L CA 2.258 56.876 54.840 -0.369 0.000 0.772 331 L CB -0.640 41.115 42.059 -0.507 0.000 0.892 331 L HN 0.592 nan 8.230 nan 0.000 0.435 332 F N 0.908 120.389 119.950 -0.781 0.000 2.391 332 F HA 0.300 4.828 4.527 0.000 0.000 0.359 332 F C 0.915 176.467 175.800 -0.413 0.000 1.122 332 F CA -0.197 57.388 58.000 -0.692 0.000 1.120 332 F CB 0.634 39.167 39.000 -0.779 0.000 1.142 332 F HN 0.277 nan 8.300 nan 0.000 0.483 333 H N 1.055 120.090 119.070 -0.059 0.000 3.297 333 H HA 0.326 4.882 4.556 0.000 0.000 0.254 333 H C 1.037 176.384 175.328 0.033 0.000 1.192 333 H CA 0.060 56.156 56.048 0.080 0.000 1.058 333 H CB 0.538 30.273 29.762 -0.044 0.000 1.777 333 H HN 0.790 nan 8.280 nan 0.000 0.696 334 G N 0.830 109.369 108.800 -0.435 0.000 2.131 334 G HA2 -0.218 3.742 3.960 0.000 0.000 0.223 334 G HA3 -0.218 3.742 3.960 0.000 0.000 0.223 334 G C 0.622 175.277 174.900 -0.408 0.000 0.990 334 G CA -0.030 44.887 45.100 -0.305 0.000 0.671 334 G HN 0.837 nan 8.290 nan 0.000 0.521 335 G N -1.034 107.342 108.800 -0.707 0.000 2.569 335 G HA2 0.494 4.454 3.960 0.000 0.000 0.249 335 G HA3 0.494 4.454 3.960 0.000 0.000 0.249 335 G C 0.775 175.201 174.900 -0.790 0.000 1.216 335 G CA -0.333 44.367 45.100 -0.667 0.000 0.845 335 G HN 0.205 nan 8.290 nan 0.000 0.568 336 F N 1.002 120.410 119.950 -0.902 0.000 2.451 336 F HA 0.067 4.594 4.527 0.000 0.000 0.299 336 F C 2.379 177.859 175.800 -0.533 0.000 1.101 336 F CA 0.281 57.686 58.000 -0.992 0.000 1.436 336 F CB -0.012 38.321 39.000 -1.112 0.000 1.074 336 F HN 0.487 nan 8.300 nan 0.000 0.553 337 G N 0.814 109.430 108.800 -0.306 0.000 2.305 337 G HA2 0.071 4.031 3.960 0.000 0.000 0.243 337 G HA3 0.071 4.031 3.960 0.000 0.000 0.243 337 G C 1.016 175.867 174.900 -0.082 0.000 1.288 337 G CA -0.447 44.512 45.100 -0.236 0.000 0.901 337 G HN 0.252 nan 8.290 nan 0.000 0.516 338 L N 1.931 123.120 121.223 -0.057 0.000 2.021 338 L HA -0.117 4.223 4.340 0.000 0.000 0.215 338 L C 0.997 177.839 176.870 -0.047 0.000 1.074 338 L CA 1.017 55.818 54.840 -0.065 0.000 0.760 338 L CB -0.549 41.454 42.059 -0.094 0.000 0.889 338 L HN 0.254 nan 8.230 nan 0.000 0.433 339 V N -0.437 119.399 119.914 -0.131 0.000 2.459 339 V HA 0.563 4.683 4.120 0.000 0.000 0.295 339 V C 0.359 176.360 176.094 -0.155 0.000 1.029 339 V CA -0.813 61.345 62.300 -0.236 0.000 0.874 339 V CB 1.386 32.980 31.823 -0.383 0.000 0.985 339 V HN 0.194 nan 8.190 nan 0.000 0.438 340 A N 4.645 127.377 122.820 -0.146 0.000 2.271 340 A HA 0.745 5.065 4.320 0.000 0.000 0.288 340 A C 0.019 177.619 177.584 0.026 0.000 1.094 340 A CA -0.642 51.323 52.037 -0.121 0.000 0.828 340 A CB 0.259 19.094 19.000 -0.276 0.000 1.091 340 A HN 0.836 nan 8.150 nan 0.000 0.493 341 L N 1.445 122.632 121.223 -0.061 0.000 2.529 341 L HA 0.018 4.358 4.340 0.000 0.000 0.287 341 L C 0.736 177.532 176.870 -0.124 0.000 1.241 341 L CA 0.518 55.271 54.840 -0.145 0.000 0.857 341 L CB -0.214 41.636 42.059 -0.350 0.000 1.113 341 L HN 0.954 nan 8.230 nan 0.000 0.504 342 H N 0.582 119.697 119.070 0.075 0.000 3.237 342 H HA -0.168 4.388 4.556 0.000 0.000 0.231 342 H C 0.823 176.112 175.328 -0.065 0.000 1.148 342 H CA 0.608 56.664 56.048 0.013 0.000 1.155 342 H CB -1.518 28.229 29.762 -0.026 0.000 1.210 342 H HN 0.802 nan 8.280 nan 0.000 0.317 343 S N -1.084 114.532 115.700 -0.141 0.000 3.748 343 S HA -0.197 4.273 4.470 0.000 0.000 0.329 343 S C 0.568 174.981 174.600 -0.311 0.000 1.104 343 S CA 0.777 58.693 58.200 -0.473 0.000 0.954 343 S CB -1.513 61.501 63.200 -0.311 0.000 0.910 343 S HN 0.477 nan 8.310 nan 0.000 0.494 344 I N 2.832 123.274 120.570 -0.214 0.000 2.291 344 I HA 0.211 4.381 4.170 0.000 0.000 0.292 344 I C -1.786 174.207 176.117 -0.206 0.000 1.064 344 I CA -2.161 59.069 61.300 -0.115 0.000 1.269 344 I CB 0.568 38.585 38.000 0.028 0.000 1.418 344 I HN -0.024 nan 8.210 nan 0.000 0.485 345 P HA 0.070 nan 4.420 nan 0.000 0.266 345 P C -0.710 176.427 177.300 -0.272 0.000 1.195 345 P CA 0.017 62.754 63.100 -0.605 0.000 0.768 345 P CB 0.779 31.936 31.700 -0.904 0.000 0.838 346 K N 3.763 124.034 120.400 -0.215 0.000 2.132 346 K HA 0.294 4.614 4.320 0.000 0.000 0.241 346 K C -1.728 174.773 176.600 -0.165 0.000 1.000 346 K CA -1.919 54.319 56.287 -0.082 0.000 0.911 346 K CB 0.081 32.569 32.500 -0.021 0.000 1.093 346 K HN 0.125 nan 8.250 nan 0.000 0.460 347 P HA -0.173 nan 4.420 nan 0.000 0.216 347 P C 0.858 178.144 177.300 -0.024 0.000 1.153 347 P CA 1.536 64.654 63.100 0.031 0.000 0.858 347 P CB 0.123 31.867 31.700 0.073 0.000 0.789 348 T N -1.026 113.515 114.554 -0.022 0.000 2.759 348 T HA -0.195 4.156 4.350 0.000 0.000 0.269 348 T C 1.408 176.118 174.700 0.017 0.000 1.042 348 T CA 1.010 63.100 62.100 -0.016 0.000 1.140 348 T CB -1.112 67.722 68.868 -0.057 0.000 0.864 348 T HN 0.063 nan 8.240 nan 0.000 0.455 349 F N 2.307 122.121 119.950 -0.226 0.000 2.063 349 F HA -0.311 4.216 4.527 0.000 0.000 0.298 349 F C 2.502 178.195 175.800 -0.177 0.000 1.109 349 F CA 1.839 59.697 58.000 -0.236 0.000 1.212 349 F CB -0.358 38.410 39.000 -0.386 0.000 0.973 349 F HN 0.250 nan 8.300 nan 0.000 0.480 350 H N 0.151 119.271 119.070 0.083 0.000 2.422 350 H HA -0.086 4.470 4.556 0.000 0.000 0.298 350 H C 2.384 177.188 175.328 -0.874 0.000 1.098 350 H CA 1.111 56.918 56.048 -0.401 0.000 1.315 350 H CB -1.269 28.261 29.762 -0.386 0.000 1.382 350 H HN 0.446 nan 8.280 nan 0.000 0.523 351 A N 0.872 123.490 122.820 -0.336 0.000 1.865 351 A HA -0.181 4.140 4.320 0.000 0.000 0.217 351 A C 2.281 179.783 177.584 -0.137 0.000 1.191 351 A CA 1.554 53.458 52.037 -0.221 0.000 0.623 351 A CB -1.101 17.801 19.000 -0.164 0.000 0.826 351 A HN 0.234 nan 8.150 nan 0.000 0.444 352 F N -0.008 119.819 119.950 -0.207 0.000 2.102 352 F HA -0.141 4.386 4.527 0.000 0.000 0.298 352 F C 2.873 178.665 175.800 -0.013 0.000 1.105 352 F CA 1.909 59.860 58.000 -0.081 0.000 1.239 352 F CB -0.967 37.982 39.000 -0.086 0.000 0.991 352 F HN 0.149 nan 8.300 nan 0.000 0.474 353 T N 0.024 114.587 114.554 0.014 0.000 2.699 353 T HA -0.212 4.138 4.350 0.000 0.000 0.268 353 T C 1.961 176.833 174.700 0.286 0.000 1.036 353 T CA 1.570 63.704 62.100 0.057 0.000 1.147 353 T CB -0.543 68.302 68.868 -0.038 0.000 0.862 353 T HN 0.191 nan 8.240 nan 0.000 0.446 354 F N -0.438 119.570 119.950 0.096 0.000 2.146 354 F HA -0.031 4.496 4.527 0.000 0.000 0.298 354 F C 2.079 177.833 175.800 -0.077 0.000 1.096 354 F CA 0.425 58.445 58.000 0.033 0.000 1.275 354 F CB -0.413 38.620 39.000 0.055 0.000 1.008 354 F HN 0.133 nan 8.300 nan 0.000 0.480 355 F N 0.765 120.631 119.950 -0.141 0.000 2.250 355 F HA -0.212 4.315 4.527 0.000 0.000 0.301 355 F C 2.159 177.816 175.800 -0.238 0.000 1.077 355 F CA 1.274 58.968 58.000 -0.510 0.000 1.348 355 F CB -1.007 37.188 39.000 -1.342 0.000 1.040 355 F HN 0.030 nan 8.300 nan 0.000 0.509 356 N N -0.061 118.786 118.700 0.244 0.000 2.381 356 N HA -0.126 4.614 4.740 0.000 0.000 0.182 356 N C 1.750 177.416 175.510 0.259 0.000 1.025 356 N CA 0.717 54.037 53.050 0.450 0.000 0.888 356 N CB -0.012 38.688 38.487 0.355 0.000 0.965 356 N HN 0.257 nan 8.380 nan 0.000 0.438 357 A N 0.545 123.458 122.820 0.155 0.000 2.218 357 A HA 0.191 4.511 4.320 0.000 0.000 0.209 357 A C 0.879 178.491 177.584 0.045 0.000 1.168 357 A CA -0.168 51.923 52.037 0.090 0.000 0.804 357 A CB 0.029 19.062 19.000 0.055 0.000 0.834 357 A HN 0.159 nan 8.150 nan 0.000 0.482 358 L N -0.113 121.125 121.223 0.025 0.000 2.452 358 L HA 0.382 4.722 4.340 0.000 0.000 0.267 358 L C 1.235 178.175 176.870 0.116 0.000 1.188 358 L CA -0.295 54.538 54.840 -0.011 0.000 0.821 358 L CB 0.447 42.419 42.059 -0.145 0.000 1.102 358 L HN 0.303 nan 8.230 nan 0.000 0.470 359 G N 0.111 108.963 108.800 0.086 0.000 2.547 359 G HA2 0.148 4.108 3.960 0.000 0.000 0.291 359 G HA3 0.148 4.108 3.960 0.000 0.000 0.291 359 G C 0.074 175.094 174.900 0.200 0.000 1.211 359 G CA -0.363 44.811 45.100 0.123 0.000 0.950 359 G HN 0.679 nan 8.290 nan 0.000 0.504 360 D N -0.673 119.826 120.400 0.165 0.000 2.117 360 D HA -0.053 4.587 4.640 0.000 0.000 0.198 360 D C 1.078 177.477 176.300 0.165 0.000 0.982 360 D CA 0.846 54.949 54.000 0.171 0.000 0.828 360 D CB 0.073 40.938 40.800 0.109 0.000 0.967 360 D HN 0.500 nan 8.370 nan 0.000 0.464 361 E N 0.645 120.914 120.200 0.114 0.000 2.159 361 E HA 0.062 4.412 4.350 0.000 0.000 0.272 361 E C -0.650 176.003 176.600 0.089 0.000 1.138 361 E CA -0.384 56.070 56.400 0.090 0.000 0.915 361 E CB 0.325 30.061 29.700 0.060 0.000 1.028 361 E HN -0.039 nan 8.360 nan 0.000 0.423 362 L N 6.514 127.799 121.223 0.104 0.000 2.342 362 L HA 0.097 4.437 4.340 0.000 0.000 0.285 362 L C 0.322 177.224 176.870 0.053 0.000 1.095 362 L CA 0.525 55.413 54.840 0.079 0.000 0.843 362 L CB 0.407 42.534 42.059 0.113 0.000 1.201 362 L HN 0.721 nan 8.230 nan 0.000 0.445 363 L N 5.259 126.509 121.223 0.045 0.000 2.168 363 L HA 0.128 4.468 4.340 0.000 0.000 0.203 363 L C -0.266 176.682 176.870 0.129 0.000 1.078 363 L CA 0.387 55.266 54.840 0.066 0.000 0.780 363 L CB -0.104 41.983 42.059 0.048 0.000 0.939 363 L HN 0.610 nan 8.230 nan 0.000 0.451 364 Y N -0.396 119.879 120.300 -0.042 0.000 2.521 364 Y HA 0.526 5.076 4.550 0.000 0.000 0.332 364 Y C -1.049 174.818 175.900 -0.055 0.000 1.121 364 Y CA -1.192 56.882 58.100 -0.043 0.000 1.037 364 Y CB 1.321 39.746 38.460 -0.057 0.000 1.330 364 Y HN -0.149 nan 8.280 nan 0.000 0.452 365 R N 4.451 124.440 120.500 -0.853 0.000 2.510 365 R HA 0.349 4.690 4.340 0.000 0.000 0.287 365 R C -1.854 174.005 176.300 -0.736 0.000 1.084 365 R CA -0.457 55.298 56.100 -0.574 0.000 0.934 365 R CB 1.198 31.365 30.300 -0.221 0.000 1.201 365 R HN 0.917 nan 8.270 nan 0.000 0.431 366 D N 1.937 122.072 120.400 -0.442 0.000 2.723 366 D HA 0.265 4.905 4.640 0.000 0.000 0.247 366 D C 0.877 177.151 176.300 -0.043 0.000 1.134 366 D CA -0.495 53.388 54.000 -0.196 0.000 1.099 366 D CB 0.193 40.963 40.800 -0.050 0.000 1.287 366 D HN 0.438 nan 8.370 nan 0.000 0.634 367 G N -1.595 107.204 108.800 -0.002 0.000 3.026 367 G HA2 0.045 4.005 3.960 0.000 0.000 0.208 367 G HA3 0.045 4.005 3.960 0.000 0.000 0.208 367 G C 0.346 175.281 174.900 0.059 0.000 1.169 367 G CA -0.029 45.132 45.100 0.101 0.000 0.788 367 G HN 0.509 nan 8.290 nan 0.000 0.533 368 E N -0.767 119.215 120.200 -0.364 0.000 2.715 368 E HA 0.251 4.601 4.350 0.000 0.000 0.224 368 E C 0.345 175.862 176.600 -1.805 0.000 0.962 368 E CA -0.134 55.567 56.400 -1.164 0.000 1.145 368 E CB 0.528 29.852 29.700 -0.627 0.000 1.083 368 E HN 0.555 nan 8.360 nan 0.000 0.506 369 M N -0.621 118.294 119.600 -1.142 0.000 2.694 369 M HA 0.503 4.983 4.480 0.000 0.000 0.276 369 M C -2.258 173.979 176.300 -0.105 0.000 1.167 369 M CA -0.887 54.013 55.300 -0.667 0.000 0.849 369 M CB 2.227 34.617 32.600 -0.350 0.000 1.705 369 M HN 0.003 nan 8.290 nan 0.000 0.504 370 I N 2.460 123.011 120.570 -0.031 0.000 2.582 370 I HA 0.787 4.958 4.170 0.000 0.000 0.292 370 I C -1.818 174.201 176.117 -0.164 0.000 1.066 370 I CA -0.824 60.404 61.300 -0.119 0.000 1.053 370 I CB 2.174 39.998 38.000 -0.294 0.000 1.241 370 I HN 0.673 nan 8.210 nan 0.000 0.421 371 V N 5.159 125.013 119.914 -0.101 0.000 2.709 371 V HA 0.723 4.843 4.120 0.000 0.000 0.308 371 V C -0.334 175.715 176.094 -0.074 0.000 1.062 371 V CA -0.406 61.849 62.300 -0.076 0.000 0.901 371 V CB 1.985 33.809 31.823 0.003 0.000 1.003 371 V HN 0.834 nan 8.190 nan 0.000 0.425 372 T N 1.259 115.766 114.554 -0.079 0.000 2.883 372 T HA 0.725 5.075 4.350 0.000 0.000 0.301 372 T C -0.825 173.866 174.700 -0.016 0.000 1.158 372 T CA -0.940 61.136 62.100 -0.040 0.000 1.007 372 T CB 2.288 71.122 68.868 -0.057 0.000 1.186 372 T HN 0.663 nan 8.240 nan 0.000 0.499 373 R N 0.560 121.067 120.500 0.013 0.000 2.407 373 R HA 0.694 5.034 4.340 0.000 0.000 0.303 373 R C -0.209 176.110 176.300 0.032 0.000 0.981 373 R CA -0.741 55.369 56.100 0.017 0.000 0.905 373 R CB 0.913 31.225 30.300 0.021 0.000 1.099 373 R HN 0.584 nan 8.270 nan 0.000 0.459 374 R N 1.681 122.198 120.500 0.028 0.000 2.541 374 R HA 0.205 4.545 4.340 0.000 0.000 0.263 374 R C 0.718 177.040 176.300 0.036 0.000 1.112 374 R CA -0.134 55.989 56.100 0.039 0.000 1.170 374 R CB 0.612 30.933 30.300 0.034 0.000 1.167 374 R HN 0.576 nan 8.270 nan 0.000 0.582 375 K N 0.513 120.937 120.400 0.039 0.000 2.296 375 K HA -0.083 4.237 4.320 0.000 0.000 0.200 375 K C 0.641 177.257 176.600 0.027 0.000 1.048 375 K CA 1.231 57.538 56.287 0.034 0.000 0.966 375 K CB 0.208 32.729 32.500 0.035 0.000 0.754 375 K HN 0.601 nan 8.250 nan 0.000 0.466 376 D N -0.488 119.928 120.400 0.026 0.000 2.349 376 D HA -0.028 4.612 4.640 0.000 0.000 0.224 376 D C 1.120 177.432 176.300 0.021 0.000 1.029 376 D CA 0.936 54.949 54.000 0.022 0.000 0.879 376 D CB 0.238 41.051 40.800 0.022 0.000 0.906 376 D HN 0.245 nan 8.370 nan 0.000 0.528 377 G N 0.091 108.904 108.800 0.021 0.000 2.176 377 G HA2 -0.260 3.700 3.960 0.000 0.000 0.232 377 G HA3 -0.260 3.700 3.960 0.000 0.000 0.232 377 G C 0.359 175.268 174.900 0.014 0.000 0.986 377 G CA 0.299 45.410 45.100 0.017 0.000 0.643 377 G HN 0.757 nan 8.290 nan 0.000 0.522 378 S N 0.541 116.251 115.700 0.016 0.000 2.593 378 S HA 0.721 5.191 4.470 0.000 0.000 0.269 378 S C 0.534 175.133 174.600 -0.000 0.000 1.334 378 S CA -0.647 57.560 58.200 0.012 0.000 1.015 378 S CB 1.646 64.860 63.200 0.022 0.000 0.912 378 S HN 0.409 nan 8.310 nan 0.000 0.541 379 I N 1.194 121.754 120.570 -0.017 0.000 2.488 379 I HA 0.580 4.750 4.170 0.000 0.000 0.299 379 I C 0.323 176.410 176.117 -0.050 0.000 0.984 379 I CA -0.587 60.692 61.300 -0.035 0.000 1.250 379 I CB 1.093 39.063 38.000 -0.050 0.000 1.389 379 I HN 0.924 nan 8.210 nan 0.000 0.488 380 A N 4.710 127.491 122.820 -0.066 0.000 2.381 380 A HA 0.843 5.164 4.320 0.000 0.000 0.299 380 A C -0.809 176.689 177.584 -0.144 0.000 1.049 380 A CA -0.499 51.479 52.037 -0.098 0.000 0.715 380 A CB 1.522 20.476 19.000 -0.076 0.000 1.222 380 A HN 0.829 nan 8.150 nan 0.000 0.428 381 A N 2.011 124.730 122.820 -0.167 0.000 2.381 381 A HA 0.695 5.016 4.320 0.000 0.000 0.299 381 A C -0.983 176.482 177.584 -0.200 0.000 1.049 381 A CA -0.435 51.491 52.037 -0.185 0.000 0.715 381 A CB 1.330 20.241 19.000 -0.149 0.000 1.222 381 A HN 1.195 nan 8.150 nan 0.000 0.428 382 V N 3.114 122.894 119.914 -0.223 0.000 2.435 382 V HA 0.566 4.686 4.120 0.000 0.000 0.290 382 V C -0.640 175.512 176.094 0.096 0.000 1.030 382 V CA -0.308 61.935 62.300 -0.095 0.000 0.881 382 V CB 1.056 32.697 31.823 -0.304 0.000 0.983 382 V HN 0.737 nan 8.190 nan 0.000 0.445 383 L N 5.034 126.332 121.223 0.125 0.000 2.381 383 L HA 0.769 5.109 4.340 0.000 0.000 0.268 383 L C -0.728 176.274 176.870 0.221 0.000 0.997 383 L CA -0.075 54.731 54.840 -0.055 0.000 0.818 383 L CB 1.902 43.871 42.059 -0.150 0.000 1.310 383 L HN 0.851 nan 8.230 nan 0.000 0.416 384 W N 0.941 122.269 121.300 0.047 0.000 3.031 384 W HA 0.627 5.287 4.660 0.000 0.000 0.337 384 W C -0.848 175.699 176.519 0.046 0.000 1.187 384 W CA -0.830 56.558 57.345 0.072 0.000 1.166 384 W CB 1.335 30.854 29.460 0.099 0.000 1.437 384 W HN 0.493 nan 8.180 nan 0.000 0.551 385 N N 2.593 121.424 118.700 0.218 0.000 2.750 385 N HA 0.228 4.969 4.740 0.000 0.000 0.253 385 N C -1.707 173.900 175.510 0.162 0.000 1.408 385 N CA -0.538 52.572 53.050 0.100 0.000 0.780 385 N CB 0.550 39.070 38.487 0.056 0.000 1.191 385 N HN 0.590 nan 8.380 nan 0.000 0.511 386 L N 3.040 124.394 121.223 0.218 0.000 2.367 386 L HA 0.385 4.725 4.340 0.000 0.000 0.275 386 L C -1.048 175.888 176.870 0.111 0.000 1.129 386 L CA 0.238 55.188 54.840 0.184 0.000 0.839 386 L CB 1.138 43.308 42.059 0.185 0.000 1.133 386 L HN 0.118 nan 8.230 nan 0.000 0.453 387 V N 7.347 127.322 119.914 0.101 0.000 2.498 387 V HA 0.199 4.319 4.120 0.000 0.000 0.283 387 V C 0.611 176.750 176.094 0.075 0.000 1.015 387 V CA -0.237 62.106 62.300 0.072 0.000 0.867 387 V CB 1.280 33.139 31.823 0.060 0.000 1.025 387 V HN 0.928 nan 8.190 nan 0.000 0.441 388 M N 1.434 121.077 119.600 0.073 0.000 2.514 388 M HA 0.147 4.628 4.480 0.000 0.000 0.258 388 M C 0.796 177.126 176.300 0.049 0.000 1.119 388 M CA 0.567 55.913 55.300 0.076 0.000 1.111 388 M CB 0.213 32.869 32.600 0.093 0.000 1.390 388 M HN 0.662 nan 8.290 nan 0.000 0.475 389 E N 1.982 122.205 120.200 0.038 0.000 2.338 389 E HA 0.207 4.557 4.350 0.000 0.000 0.272 389 E C -0.659 175.956 176.600 0.025 0.000 1.029 389 E CA -0.224 56.191 56.400 0.025 0.000 0.872 389 E CB 0.782 30.494 29.700 0.019 0.000 1.015 389 E HN 0.075 nan 8.360 nan 0.000 0.417 390 K N 0.836 121.246 120.400 0.017 0.000 2.494 390 K HA 0.283 4.603 4.320 0.000 0.000 0.273 390 K C 0.335 176.945 176.600 0.017 0.000 0.970 390 K CA 1.727 58.024 56.287 0.017 0.000 0.963 390 K CB 0.233 32.737 32.500 0.008 0.000 0.913 390 K HN 0.843 nan 8.250 nan 0.000 0.502 391 G N 1.406 110.217 108.800 0.018 0.000 2.375 391 G HA2 -0.075 3.886 3.960 0.000 0.000 0.663 391 G HA3 -0.075 3.886 3.960 0.000 0.000 0.663 391 G C -1.282 173.629 174.900 0.018 0.000 1.391 391 G CA -0.945 44.164 45.100 0.015 0.000 0.949 391 G HN 0.518 nan 8.290 nan 0.000 0.646 392 E N -0.544 119.664 120.200 0.013 0.000 2.302 392 E HA 0.663 5.013 4.350 0.000 0.000 0.255 392 E C 1.221 177.827 176.600 0.011 0.000 1.099 392 E CA 0.215 56.623 56.400 0.013 0.000 0.929 392 E CB 1.451 31.154 29.700 0.006 0.000 1.203 392 E HN 1.961 nan 8.360 nan 0.000 0.459 393 G N 0.298 109.104 108.800 0.010 0.000 2.583 393 G HA2 -0.350 3.610 3.960 0.000 0.000 0.292 393 G HA3 -0.350 3.610 3.960 0.000 0.000 0.292 393 G C 0.040 174.949 174.900 0.014 0.000 1.203 393 G CA 0.086 45.192 45.100 0.009 0.000 0.987 393 G HN 0.816 nan 8.290 nan 0.000 0.554 394 L N -1.171 120.058 121.223 0.011 0.000 3.487 394 L HA -0.120 4.220 4.340 0.000 0.000 0.450 394 L C 1.049 177.926 176.870 0.013 0.000 1.290 394 L CA 0.855 55.703 54.840 0.013 0.000 0.874 394 L CB -2.638 39.433 42.059 0.020 0.000 1.804 394 L HN 1.603 nan 8.230 nan 0.000 0.831 395 T N -2.643 111.916 114.554 0.007 0.000 2.856 395 T HA 0.486 4.836 4.350 0.000 0.000 0.292 395 T C -0.027 174.668 174.700 -0.008 0.000 0.980 395 T CA -0.729 61.373 62.100 0.003 0.000 1.091 395 T CB 2.221 71.090 68.868 0.001 0.000 0.936 395 T HN 0.281 nan 8.240 nan 0.000 0.503 396 K N 2.149 122.540 120.400 -0.015 0.000 2.213 396 K HA 0.291 4.612 4.320 0.000 0.000 0.270 396 K C -0.375 176.201 176.600 -0.041 0.000 1.002 396 K CA -0.601 55.667 56.287 -0.033 0.000 0.868 396 K CB 1.051 33.522 32.500 -0.048 0.000 1.093 396 K HN 0.798 nan 8.250 nan 0.000 0.454 397 E N 3.315 123.490 120.200 -0.042 0.000 2.167 397 E HA 0.212 4.562 4.350 0.000 0.000 0.284 397 E C -1.393 175.166 176.600 -0.069 0.000 1.016 397 E CA -0.657 55.714 56.400 -0.048 0.000 0.817 397 E CB 1.085 30.766 29.700 -0.033 0.000 1.080 397 E HN 0.236 nan 8.360 nan 0.000 0.397 398 V N 5.142 125.002 119.914 -0.091 0.000 2.555 398 V HA 0.322 4.443 4.120 0.000 0.000 0.302 398 V C -0.475 175.531 176.094 -0.147 0.000 1.038 398 V CA -0.880 61.347 62.300 -0.123 0.000 0.887 398 V CB 1.807 33.541 31.823 -0.149 0.000 0.991 398 V HN 0.694 nan 8.190 nan 0.000 0.434 399 Q N 3.915 123.614 119.800 -0.168 0.000 2.357 399 Q HA 0.532 4.872 4.340 0.000 0.000 0.266 399 Q C -1.506 174.314 176.000 -0.299 0.000 1.021 399 Q CA -0.671 54.988 55.803 -0.240 0.000 0.784 399 Q CB 2.669 31.329 28.738 -0.129 0.000 1.243 399 Q HN 0.500 nan 8.270 nan 0.000 0.465 400 L N 2.975 123.972 121.223 -0.377 0.000 2.319 400 L HA 0.393 4.733 4.340 0.000 0.000 0.281 400 L C -0.890 175.788 176.870 -0.321 0.000 1.005 400 L CA -0.596 54.055 54.840 -0.315 0.000 0.828 400 L CB 1.960 43.865 42.059 -0.257 0.000 1.227 400 L HN 0.316 nan 8.230 nan 0.000 0.415 401 V N 6.455 126.228 119.914 -0.234 0.000 2.311 401 V HA 0.449 4.569 4.120 0.000 0.000 0.275 401 V C -0.111 175.914 176.094 -0.115 0.000 1.022 401 V CA -0.416 61.802 62.300 -0.138 0.000 0.830 401 V CB 1.093 32.879 31.823 -0.061 0.000 1.012 401 V HN 0.486 nan 8.190 nan 0.000 0.452 402 I N 8.454 128.969 120.570 -0.093 0.000 2.404 402 I HA 0.544 4.714 4.170 0.000 0.000 0.293 402 I C -2.228 173.863 176.117 -0.044 0.000 0.992 402 I CA -1.929 59.327 61.300 -0.074 0.000 1.149 402 I CB 2.556 40.508 38.000 -0.081 0.000 1.315 402 I HN 0.422 nan 8.210 nan 0.000 0.446 403 P HA 0.565 nan 4.420 nan 0.000 0.282 403 P C -1.458 175.834 177.300 -0.014 0.000 1.259 403 P CA -0.558 62.531 63.100 -0.019 0.000 0.826 403 P CB 1.702 33.393 31.700 -0.014 0.000 1.064 404 V N -2.420 117.490 119.914 -0.008 0.000 2.874 404 V HA 0.117 4.238 4.120 0.000 0.000 0.251 404 V C 0.710 176.804 176.094 0.000 0.000 1.750 404 V CA -0.451 61.847 62.300 -0.003 0.000 0.858 404 V CB 0.125 31.946 31.823 -0.004 0.000 1.228 404 V HN 0.521 nan 8.190 nan 0.000 0.487 405 S N 1.880 117.582 115.700 0.002 0.000 2.561 405 S HA 0.070 4.540 4.470 0.000 0.000 0.225 405 S C 0.721 175.324 174.600 0.006 0.000 0.977 405 S CA 0.801 59.003 58.200 0.003 0.000 0.926 405 S CB -0.257 62.945 63.200 0.004 0.000 0.769 405 S HN 0.917 nan 8.310 nan 0.000 0.533 406 E N 1.622 121.826 120.200 0.007 0.000 2.480 406 E HA 0.071 4.421 4.350 0.000 0.000 0.258 406 E C 1.050 177.656 176.600 0.010 0.000 0.984 406 E CA 0.154 56.561 56.400 0.011 0.000 0.930 406 E CB 0.605 30.313 29.700 0.014 0.000 0.936 406 E HN 0.296 nan 8.360 nan 0.000 0.466 407 S N 2.640 118.347 115.700 0.011 0.000 2.335 407 S HA -0.070 4.400 4.470 0.000 0.000 0.216 407 S C 0.949 175.557 174.600 0.014 0.000 1.032 407 S CA 0.692 58.898 58.200 0.011 0.000 1.000 407 S CB -0.012 63.195 63.200 0.010 0.000 0.928 407 S HN 0.664 nan 8.310 nan 0.000 0.434 408 A N 1.192 124.024 122.820 0.021 0.000 2.312 408 A HA 0.729 5.049 4.320 0.000 0.000 0.328 408 A C -0.774 176.835 177.584 0.042 0.000 1.158 408 A CA -0.522 51.532 52.037 0.029 0.000 0.821 408 A CB 1.189 20.208 19.000 0.032 0.000 1.170 408 A HN 0.232 nan 8.150 nan 0.000 0.490 409 V N 2.007 121.951 119.914 0.050 0.000 2.686 409 V HA 0.433 4.554 4.120 0.000 0.000 0.306 409 V C -1.511 174.643 176.094 0.100 0.000 1.065 409 V CA -0.373 61.962 62.300 0.058 0.000 0.894 409 V CB 1.800 33.630 31.823 0.013 0.000 1.004 409 V HN 0.824 nan 8.190 nan 0.000 0.424 410 F N 6.774 126.711 119.950 -0.022 0.000 2.361 410 F HA 0.641 5.168 4.527 0.000 0.000 0.364 410 F C -0.176 175.604 175.800 -0.034 0.000 1.120 410 F CA -0.658 57.326 58.000 -0.026 0.000 1.102 410 F CB 0.738 39.724 39.000 -0.023 0.000 1.183 410 F HN 0.338 nan 8.300 nan 0.000 0.476 411 I N 6.490 126.644 120.570 -0.695 0.000 2.321 411 I HA 0.282 4.453 4.170 0.000 0.000 0.291 411 I C -0.424 175.211 176.117 -0.803 0.000 0.998 411 I CA -0.611 60.355 61.300 -0.556 0.000 1.227 411 I CB 1.246 39.053 38.000 -0.322 0.000 1.368 411 I HN 0.491 nan 8.210 nan 0.000 0.466 412 K N 7.280 127.354 120.400 -0.543 0.000 2.265 412 K HA 0.542 4.862 4.320 0.000 0.000 0.267 412 K C -0.702 175.760 176.600 -0.232 0.000 0.994 412 K CA -0.744 55.338 56.287 -0.342 0.000 0.860 412 K CB 1.281 33.715 32.500 -0.111 0.000 1.099 412 K HN 0.561 nan 8.250 nan 0.000 0.448 413 R N 3.338 123.715 120.500 -0.204 0.000 2.534 413 R HA 0.256 4.596 4.340 0.000 0.000 0.301 413 R C -1.221 174.976 176.300 -0.171 0.000 0.961 413 R CA -0.463 55.521 56.100 -0.194 0.000 0.871 413 R CB 1.391 31.595 30.300 -0.160 0.000 1.170 413 R HN 0.633 nan 8.270 nan 0.000 0.446 414 Q N 4.584 124.227 119.800 -0.262 0.000 2.340 414 Q HA 0.411 4.751 4.340 0.000 0.000 0.268 414 Q C -0.927 174.983 176.000 -0.150 0.000 1.031 414 Q CA -1.077 54.603 55.803 -0.205 0.000 0.804 414 Q CB 2.630 31.205 28.738 -0.271 0.000 1.286 414 Q HN 0.642 nan 8.270 nan 0.000 0.448 415 I N -0.069 120.543 120.570 0.070 0.000 2.569 415 I HA 0.769 4.939 4.170 0.000 0.000 0.296 415 I C -1.239 175.075 176.117 0.328 0.000 1.028 415 I CA -0.930 60.479 61.300 0.183 0.000 1.082 415 I CB 2.213 40.277 38.000 0.107 0.000 1.264 415 I HN 0.416 nan 8.210 nan 0.000 0.429 416 V N 6.549 126.703 119.914 0.400 0.000 2.686 416 V HA 0.822 4.942 4.120 0.000 0.000 0.306 416 V C -1.340 174.934 176.094 0.299 0.000 1.065 416 V CA 0.140 62.655 62.300 0.359 0.000 0.894 416 V CB 1.396 33.433 31.823 0.356 0.000 1.004 416 V HN 1.288 nan 8.190 nan 0.000 0.424 417 N N 3.674 122.529 118.700 0.258 0.000 3.662 417 N HA 0.391 5.131 4.740 0.000 0.000 0.343 417 N C 0.313 175.905 175.510 0.137 0.000 1.583 417 N CA -0.133 53.029 53.050 0.187 0.000 0.710 417 N CB 0.328 38.919 38.487 0.173 0.000 2.746 417 N HN 0.373 nan 8.380 nan 0.000 0.577 418 E N -0.610 119.646 120.200 0.092 0.000 2.427 418 E HA -0.004 4.346 4.350 0.000 0.000 0.196 418 E C 0.450 177.056 176.600 0.009 0.000 1.028 418 E CA 0.985 57.432 56.400 0.078 0.000 0.864 418 E CB 0.120 29.861 29.700 0.068 0.000 0.813 418 E HN 0.484 nan 8.360 nan 0.000 0.514 419 Q N -1.253 118.494 119.800 -0.088 0.000 2.548 419 Q HA 0.169 4.509 4.340 0.000 0.000 0.230 419 Q C -0.075 175.760 176.000 -0.274 0.000 0.899 419 Q CA 0.474 56.104 55.803 -0.290 0.000 0.936 419 Q CB 0.420 28.808 28.738 -0.583 0.000 1.114 419 Q HN 0.206 nan 8.270 nan 0.000 0.606 420 Y N -0.530 119.834 120.300 0.107 0.000 2.376 420 Y HA 0.446 4.996 4.550 0.000 0.000 0.325 420 Y C 1.351 177.346 175.900 0.158 0.000 1.199 420 Y CA -0.450 57.734 58.100 0.140 0.000 1.206 420 Y CB 1.428 39.984 38.460 0.161 0.000 1.229 420 Y HN 0.326 nan 8.280 nan 0.000 0.480 421 G N 2.187 111.192 108.800 0.341 0.000 2.321 421 G HA2 -0.387 3.573 3.960 0.000 0.000 0.287 421 G HA3 -0.387 3.573 3.960 0.000 0.000 0.287 421 G C -0.285 174.788 174.900 0.289 0.000 1.018 421 G CA 0.684 45.953 45.100 0.282 0.000 0.855 421 G HN 0.781 nan 8.290 nan 0.000 0.507 422 N N -0.678 118.148 118.700 0.210 0.000 2.682 422 N HA 0.589 5.330 4.740 0.000 0.000 0.252 422 N C 1.271 176.844 175.510 0.105 0.000 1.081 422 N CA 0.100 53.240 53.050 0.151 0.000 0.844 422 N CB 0.402 38.979 38.487 0.150 0.000 1.167 422 N HN 0.232 nan 8.380 nan 0.000 0.523 423 A N 2.577 125.444 122.820 0.078 0.000 2.014 423 A HA -0.097 4.223 4.320 0.000 0.000 0.218 423 A C 1.761 179.284 177.584 -0.101 0.000 1.163 423 A CA 0.415 52.509 52.037 0.095 0.000 0.652 423 A CB -0.592 18.588 19.000 0.301 0.000 0.808 423 A HN 0.906 nan 8.150 nan 0.000 0.449 424 W N 1.355 122.205 121.300 -0.750 0.000 2.317 424 W HA -0.252 4.408 4.660 0.000 0.000 0.318 424 W C 2.392 178.869 176.519 -0.069 0.000 1.227 424 W CA 2.348 59.275 57.345 -0.696 0.000 1.269 424 W CB -0.187 28.875 29.460 -0.663 0.000 1.155 424 W HN 0.328 nan 8.180 nan 0.000 0.484 425 R N 0.224 120.699 120.500 -0.042 0.000 2.120 425 R HA -0.155 4.185 4.340 0.000 0.000 0.234 425 R C 1.567 177.765 176.300 -0.169 0.000 1.123 425 R CA 2.158 58.125 56.100 -0.222 0.000 0.975 425 R CB -0.790 29.477 30.300 -0.054 0.000 0.866 425 R HN 0.274 nan 8.270 nan 0.000 0.446 426 V N -0.213 119.680 119.914 -0.035 0.000 2.788 426 V HA -0.120 4.001 4.120 0.000 0.000 0.251 426 V C 1.894 178.028 176.094 0.067 0.000 1.068 426 V CA 1.167 63.474 62.300 0.012 0.000 1.090 426 V CB -0.668 31.196 31.823 0.068 0.000 0.710 426 V HN 0.476 nan 8.190 nan 0.000 0.467 427 W N 1.837 123.095 121.300 -0.070 0.000 2.363 427 W HA -0.149 4.511 4.660 0.000 0.000 0.296 427 W C 2.185 178.650 176.519 -0.088 0.000 1.212 427 W CA 1.560 58.911 57.345 0.011 0.000 1.260 427 W CB -0.079 29.494 29.460 0.189 0.000 1.131 427 W HN 0.093 nan 8.180 nan 0.000 0.530 428 K N -0.013 120.161 120.400 -0.377 0.000 2.057 428 K HA -0.193 4.127 4.320 0.000 0.000 0.206 428 K C 2.095 178.452 176.600 -0.404 0.000 1.050 428 K CA 1.909 57.827 56.287 -0.615 0.000 0.935 428 K CB -0.425 31.717 32.500 -0.597 0.000 0.715 428 K HN 0.266 nan 8.250 nan 0.000 0.439 429 Q N 0.025 119.670 119.800 -0.258 0.000 2.291 429 Q HA -0.053 4.287 4.340 0.000 0.000 0.206 429 Q C 1.761 177.671 176.000 -0.151 0.000 0.976 429 Q CA 1.071 56.770 55.803 -0.173 0.000 0.875 429 Q CB 0.002 28.673 28.738 -0.111 0.000 0.927 429 Q HN 0.331 nan 8.270 nan 0.000 0.450 430 M N -1.099 118.402 119.600 -0.164 0.000 2.595 430 M HA 0.059 4.539 4.480 0.000 0.000 0.248 430 M C 0.502 176.692 176.300 -0.184 0.000 1.119 430 M CA 0.680 55.904 55.300 -0.126 0.000 1.079 430 M CB 0.656 33.222 32.600 -0.057 0.000 1.472 430 M HN 0.362 nan 8.290 nan 0.000 0.501 431 G N 1.504 110.132 108.800 -0.286 0.000 2.270 431 G HA2 -0.227 3.733 3.960 0.000 0.000 0.224 431 G HA3 -0.227 3.733 3.960 0.000 0.000 0.224 431 G C -0.158 174.493 174.900 -0.414 0.000 1.079 431 G CA -0.429 44.499 45.100 -0.287 0.000 0.807 431 G HN 0.488 nan 8.290 nan 0.000 0.492 432 R N -1.425 118.601 120.500 -0.789 0.000 3.034 432 R HA -0.178 4.163 4.340 0.000 0.000 0.237 432 R C -1.941 174.082 176.300 -0.461 0.000 0.861 432 R CA 0.868 56.193 56.100 -1.293 0.000 0.588 432 R CB -1.285 28.353 30.300 -1.105 0.000 1.035 432 R HN 0.529 nan 8.270 nan 0.000 0.488 433 P HA -0.072 nan 4.420 nan 0.000 0.261 433 P C 0.305 177.709 177.300 0.173 0.000 1.203 433 P CA 0.375 63.484 63.100 0.014 0.000 0.767 433 P CB 0.526 32.271 31.700 0.075 0.000 0.785 434 R N 2.322 122.727 120.500 -0.159 0.000 2.091 434 R HA -0.066 4.274 4.340 0.000 0.000 0.238 434 R C 0.316 176.308 176.300 -0.513 0.000 1.136 434 R CA 1.421 57.194 56.100 -0.545 0.000 0.959 434 R CB -0.258 29.142 30.300 -1.499 0.000 0.856 434 R HN 0.437 nan 8.270 nan 0.000 0.437 435 F N 1.016 121.059 119.950 0.155 0.000 2.531 435 F HA 0.367 4.894 4.527 0.000 0.000 0.333 435 F C -2.209 173.643 175.800 0.088 0.000 1.292 435 F CA -3.691 54.374 58.000 0.109 0.000 1.184 435 F CB 0.202 39.248 39.000 0.076 0.000 1.426 435 F HN -0.216 nan 8.300 nan 0.000 0.559 436 P HA 0.149 nan 4.420 nan 0.000 0.269 436 P C 0.245 177.571 177.300 0.044 0.000 1.209 436 P CA -0.202 62.956 63.100 0.097 0.000 0.776 436 P CB 0.725 32.464 31.700 0.066 0.000 0.876 437 S N 1.999 117.721 115.700 0.036 0.000 2.576 437 S HA 0.071 4.541 4.470 0.000 0.000 0.272 437 S C 1.264 175.841 174.600 -0.038 0.000 1.352 437 S CA -0.310 57.897 58.200 0.012 0.000 1.021 437 S CB 0.506 63.718 63.200 0.019 0.000 0.887 437 S HN 0.337 nan 8.310 nan 0.000 0.542 438 R N 1.315 121.793 120.500 -0.036 0.000 2.117 438 R HA -0.184 4.156 4.340 0.000 0.000 0.243 438 R C 2.494 178.772 176.300 -0.036 0.000 1.143 438 R CA 2.176 58.244 56.100 -0.052 0.000 0.968 438 R CB -0.515 29.776 30.300 -0.015 0.000 0.863 438 R HN 0.735 nan 8.270 nan 0.000 0.444 439 Q N 0.053 119.845 119.800 -0.012 0.000 2.079 439 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 439 Q C 2.133 178.136 176.000 0.006 0.000 0.974 439 Q CA 1.759 57.563 55.803 0.001 0.000 0.840 439 Q CB -0.179 28.564 28.738 0.009 0.000 0.898 439 Q HN 0.382 nan 8.270 nan 0.000 0.430 440 A N 0.097 122.920 122.820 0.006 0.000 1.855 440 A HA -0.129 4.191 4.320 0.000 0.000 0.215 440 A C 2.337 179.937 177.584 0.027 0.000 1.191 440 A CA 1.317 53.373 52.037 0.030 0.000 0.613 440 A CB -0.939 18.089 19.000 0.046 0.000 0.829 440 A HN 0.207 nan 8.150 nan 0.000 0.442 441 V N 0.468 120.357 119.914 -0.043 0.000 2.278 441 V HA -0.290 3.830 4.120 0.000 0.000 0.251 441 V C 2.643 178.728 176.094 -0.015 0.000 1.062 441 V CA 2.447 64.690 62.300 -0.094 0.000 1.038 441 V CB -0.714 30.917 31.823 -0.320 0.000 0.646 441 V HN 0.520 nan 8.190 nan 0.000 0.447 442 E N -0.396 119.799 120.200 -0.008 0.000 2.107 442 E HA -0.122 4.228 4.350 0.000 0.000 0.191 442 E C 2.356 178.978 176.600 0.037 0.000 0.982 442 E CA 1.461 57.870 56.400 0.015 0.000 0.809 442 E CB -0.634 29.073 29.700 0.012 0.000 0.756 442 E HN 0.598 nan 8.360 nan 0.000 0.459 443 T N 1.727 116.307 114.554 0.043 0.000 2.746 443 T HA -0.084 4.266 4.350 0.000 0.000 0.267 443 T C 2.038 176.790 174.700 0.087 0.000 1.039 443 T CA 0.797 62.933 62.100 0.060 0.000 1.142 443 T CB -0.196 68.708 68.868 0.059 0.000 0.866 443 T HN 0.101 nan 8.240 nan 0.000 0.444 444 L N 0.475 121.761 121.223 0.105 0.000 2.083 444 L HA -0.084 4.256 4.340 0.000 0.000 0.209 444 L C 2.853 179.807 176.870 0.141 0.000 1.083 444 L CA 1.344 56.280 54.840 0.160 0.000 0.752 444 L CB -0.490 41.697 42.059 0.212 0.000 0.899 444 L HN 0.187 nan 8.230 nan 0.000 0.433 445 R N 0.068 120.625 120.500 0.094 0.000 2.075 445 R HA -0.173 4.167 4.340 0.000 0.000 0.232 445 R C 2.284 178.630 176.300 0.077 0.000 1.126 445 R CA 1.366 57.509 56.100 0.072 0.000 0.963 445 R CB -0.118 30.204 30.300 0.038 0.000 0.858 445 R HN 0.411 nan 8.270 nan 0.000 0.435 446 Q N -0.230 119.613 119.800 0.071 0.000 2.077 446 Q HA -0.172 4.169 4.340 0.000 0.000 0.206 446 Q C 2.099 178.153 176.000 0.091 0.000 0.989 446 Q CA 1.926 57.770 55.803 0.068 0.000 0.853 446 Q CB -0.034 28.741 28.738 0.062 0.000 0.907 446 Q HN 0.231 nan 8.270 nan 0.000 0.418 447 V N 0.269 120.251 119.914 0.113 0.000 2.871 447 V HA -0.113 4.007 4.120 0.000 0.000 0.256 447 V C 1.819 178.014 176.094 0.169 0.000 1.082 447 V CA 1.310 63.695 62.300 0.141 0.000 1.105 447 V CB -0.281 31.622 31.823 0.132 0.000 0.713 447 V HN 0.340 nan 8.190 nan 0.000 0.473 448 A N -1.156 121.766 122.820 0.171 0.000 2.235 448 A HA 0.033 4.353 4.320 0.000 0.000 0.208 448 A C 1.095 178.844 177.584 0.275 0.000 1.172 448 A CA 0.317 52.495 52.037 0.237 0.000 0.786 448 A CB -0.202 18.917 19.000 0.198 0.000 0.804 448 A HN 0.487 nan 8.150 nan 0.000 0.479 449 Q N 0.401 120.282 119.800 0.134 0.000 2.293 449 Q HA 0.318 4.658 4.340 0.000 0.000 0.251 449 Q C -2.598 173.369 176.000 -0.055 0.000 0.930 449 Q CA -2.559 53.256 55.803 0.019 0.000 0.893 449 Q CB 0.040 28.796 28.738 0.031 0.000 1.215 449 Q HN 0.142 nan 8.270 nan 0.000 0.425 450 P HA -0.072 nan 4.420 nan 0.000 0.266 450 P C -0.361 176.946 177.300 0.012 0.000 1.195 450 P CA 0.157 63.230 63.100 -0.044 0.000 0.768 450 P CB 0.358 32.097 31.700 0.066 0.000 0.838 451 H N 3.342 122.385 119.070 -0.044 0.000 2.899 451 H HA 0.156 4.712 4.556 0.000 0.000 0.303 451 H C -0.732 174.494 175.328 -0.170 0.000 1.042 451 H CA 0.195 56.113 56.048 -0.217 0.000 1.479 451 H CB 0.267 29.636 29.762 -0.654 0.000 1.493 451 H HN 0.035 nan 8.280 nan 0.000 0.534 452 V N 7.553 127.248 119.914 -0.365 0.000 2.532 452 V HA 0.331 4.451 4.120 0.000 0.000 0.295 452 V C 0.290 176.328 176.094 -0.092 0.000 1.041 452 V CA -0.588 61.625 62.300 -0.146 0.000 0.926 452 V CB 1.583 33.332 31.823 -0.123 0.000 0.992 452 V HN 0.777 nan 8.190 nan 0.000 0.457 453 M N 3.954 123.537 119.600 -0.029 0.000 2.267 453 M HA 0.502 4.982 4.480 0.000 0.000 0.289 453 M C -0.496 175.746 176.300 -0.096 0.000 1.043 453 M CA -0.284 55.002 55.300 -0.023 0.000 0.928 453 M CB 2.591 35.187 32.600 -0.007 0.000 1.613 453 M HN 0.849 nan 8.290 nan 0.000 0.450 454 T N -0.348 114.154 114.554 -0.086 0.000 2.932 454 T HA 0.907 5.257 4.350 0.000 0.000 0.289 454 T C -0.913 173.691 174.700 -0.161 0.000 1.039 454 T CA -0.795 61.194 62.100 -0.185 0.000 1.024 454 T CB 2.246 71.122 68.868 0.013 0.000 1.090 454 T HN 0.787 nan 8.240 nan 0.000 0.496 455 E N 0.614 120.643 120.200 -0.285 0.000 2.390 455 E HA 0.355 4.705 4.350 0.000 0.000 0.280 455 E C -1.500 175.027 176.600 -0.123 0.000 0.992 455 E CA -1.071 55.249 56.400 -0.132 0.000 0.790 455 E CB 1.660 31.298 29.700 -0.103 0.000 1.248 455 E HN 0.714 nan 8.360 nan 0.000 0.447 456 Q N 1.927 121.741 119.800 0.023 0.000 2.271 456 Q HA 0.426 4.766 4.340 0.000 0.000 0.258 456 Q C -1.090 174.917 176.000 0.012 0.000 0.936 456 Q CA -0.730 55.112 55.803 0.065 0.000 0.909 456 Q CB 1.578 30.383 28.738 0.112 0.000 1.253 456 Q HN 0.540 nan 8.270 nan 0.000 0.440 457 R N 2.347 122.849 120.500 0.004 0.000 2.686 457 R HA 0.417 4.757 4.340 0.000 0.000 0.283 457 R C -0.831 175.473 176.300 0.007 0.000 0.978 457 R CA -0.702 55.395 56.100 -0.004 0.000 0.897 457 R CB 1.336 31.622 30.300 -0.024 0.000 1.192 457 R HN 0.707 nan 8.270 nan 0.000 0.457 458 R N 2.005 122.508 120.500 0.005 0.000 2.582 458 R HA 0.454 4.794 4.340 0.000 0.000 0.271 458 R C -0.511 175.791 176.300 0.003 0.000 1.078 458 R CA -0.505 55.599 56.100 0.006 0.000 1.127 458 R CB 0.605 30.907 30.300 0.004 0.000 1.038 458 R HN 0.458 nan 8.270 nan 0.000 0.500 459 A N 1.396 124.218 122.820 0.004 0.000 2.309 459 A HA 0.388 4.708 4.320 0.000 0.000 0.298 459 A C -0.020 177.564 177.584 0.001 0.000 1.165 459 A CA -0.615 51.423 52.037 0.002 0.000 0.821 459 A CB 0.862 19.863 19.000 0.002 0.000 1.102 459 A HN 0.785 nan 8.150 nan 0.000 0.500 460 T N -0.329 114.224 114.554 -0.000 0.000 2.786 460 T HA 0.561 4.912 4.350 0.000 0.000 0.283 460 T C -0.719 173.979 174.700 -0.004 0.000 0.992 460 T CA -0.352 61.745 62.100 -0.004 0.000 0.954 460 T CB 0.949 69.811 68.868 -0.010 0.000 0.934 460 T HN 0.642 nan 8.240 nan 0.000 0.440 461 D N 1.926 122.323 120.400 -0.005 0.000 2.947 461 D HA -0.112 4.528 4.640 0.000 0.000 0.224 461 D C 1.221 177.519 176.300 -0.003 0.000 1.132 461 D CA 1.879 55.876 54.000 -0.005 0.000 0.801 461 D CB -1.604 39.192 40.800 -0.007 0.000 1.097 461 D HN 1.630 nan 8.370 nan 0.000 0.431 462 G N -1.607 107.192 108.800 -0.002 0.000 2.225 462 G HA2 -0.184 3.776 3.960 0.000 0.000 0.267 462 G HA3 -0.184 3.776 3.960 0.000 0.000 0.267 462 G C 0.211 175.109 174.900 -0.003 0.000 1.024 462 G CA 0.453 45.552 45.100 -0.002 0.000 0.784 462 G HN 0.775 nan 8.290 nan 0.000 0.507 463 V N -0.125 119.788 119.914 -0.002 0.000 2.709 463 V HA 0.719 4.839 4.120 0.000 0.000 0.308 463 V C -0.178 175.919 176.094 0.006 0.000 1.062 463 V CA -1.026 61.273 62.300 -0.000 0.000 0.901 463 V CB 2.016 33.843 31.823 0.005 0.000 1.003 463 V HN 0.223 nan 8.190 nan 0.000 0.425 464 I N 3.669 124.238 120.570 -0.002 0.000 2.377 464 I HA 0.423 4.593 4.170 0.000 0.000 0.293 464 I C -0.232 175.893 176.117 0.013 0.000 0.987 464 I CA -0.148 61.152 61.300 -0.001 0.000 1.185 464 I CB 1.333 39.315 38.000 -0.031 0.000 1.341 464 I HN 0.646 nan 8.210 nan 0.000 0.455 465 H N 7.979 127.014 119.070 -0.058 0.000 2.673 465 H HA 0.407 4.963 4.556 0.000 0.000 0.293 465 H C -1.517 173.770 175.328 -0.070 0.000 1.065 465 H CA -0.596 55.413 56.048 -0.065 0.000 1.236 465 H CB 0.680 30.408 29.762 -0.056 0.000 1.389 465 H HN 0.430 nan 8.280 nan 0.000 0.481 466 L N 4.440 125.435 121.223 -0.379 0.000 2.260 466 L HA 0.153 4.493 4.340 0.000 0.000 0.289 466 L C 0.757 177.427 176.870 -0.332 0.000 1.057 466 L CA -0.523 54.159 54.840 -0.263 0.000 0.811 466 L CB 1.321 43.254 42.059 -0.209 0.000 1.184 466 L HN 0.438 nan 8.230 nan 0.000 0.429 467 S N 5.540 121.145 115.700 -0.158 0.000 2.411 467 S HA 0.576 5.047 4.470 0.000 0.000 0.294 467 S C -0.452 174.095 174.600 -0.088 0.000 1.115 467 S CA -0.480 57.664 58.200 -0.093 0.000 1.071 467 S CB -0.066 63.149 63.200 0.025 0.000 0.967 467 S HN 0.452 nan 8.310 nan 0.000 0.488 468 I N 5.375 125.881 120.570 -0.106 0.000 2.389 468 I HA 0.385 4.555 4.170 0.000 0.000 0.288 468 I C -0.901 175.172 176.117 -0.074 0.000 0.999 468 I CA -0.905 60.337 61.300 -0.097 0.000 1.129 468 I CB 2.120 40.046 38.000 -0.123 0.000 1.288 468 I HN 0.324 nan 8.210 nan 0.000 0.444 469 V N 7.258 127.139 119.914 -0.054 0.000 2.357 469 V HA 0.435 4.555 4.120 0.000 0.000 0.284 469 V C -0.096 175.984 176.094 -0.023 0.000 1.018 469 V CA -0.597 61.682 62.300 -0.036 0.000 0.841 469 V CB 1.310 33.118 31.823 -0.025 0.000 0.991 469 V HN 0.468 nan 8.190 nan 0.000 0.437 470 L N 4.579 125.791 121.223 -0.018 0.000 2.275 470 L HA 0.540 4.881 4.340 0.000 0.000 0.288 470 L C 0.821 177.705 176.870 0.023 0.000 1.046 470 L CA 0.063 54.907 54.840 0.008 0.000 0.805 470 L CB 1.713 43.771 42.059 -0.001 0.000 1.193 470 L HN 0.799 nan 8.230 nan 0.000 0.426 471 S N 1.898 117.626 115.700 0.045 0.000 2.652 471 S HA 0.262 4.732 4.470 0.000 0.000 0.267 471 S C -0.100 174.537 174.600 0.061 0.000 1.201 471 S CA -0.941 57.287 58.200 0.047 0.000 0.996 471 S CB 0.698 63.928 63.200 0.049 0.000 1.054 471 S HN 0.511 nan 8.310 nan 0.000 0.561 472 K N 1.050 121.484 120.400 0.056 0.000 2.447 472 K HA -0.023 4.297 4.320 0.000 0.000 0.281 472 K C -0.325 176.330 176.600 0.091 0.000 1.031 472 K CA 0.226 56.553 56.287 0.065 0.000 1.019 472 K CB -0.234 32.299 32.500 0.054 0.000 0.918 472 K HN 0.596 nan 8.250 nan 0.000 0.476 473 N N 2.068 120.834 118.700 0.109 0.000 2.708 473 N HA -0.227 4.513 4.740 0.000 0.000 0.249 473 N C -0.654 174.954 175.510 0.163 0.000 1.097 473 N CA 1.126 54.260 53.050 0.140 0.000 0.710 473 N CB -0.977 37.581 38.487 0.118 0.000 1.032 473 N HN 0.749 nan 8.380 nan 0.000 0.551 474 E N 0.276 120.576 120.200 0.165 0.000 2.316 474 E HA 0.349 4.700 4.350 0.000 0.000 0.275 474 E C -0.472 176.286 176.600 0.262 0.000 1.029 474 E CA -0.477 56.040 56.400 0.195 0.000 0.871 474 E CB 0.838 30.629 29.700 0.152 0.000 1.022 474 E HN 0.045 nan 8.360 nan 0.000 0.418 475 V N 3.932 124.036 119.914 0.317 0.000 2.513 475 V HA 0.438 4.558 4.120 0.000 0.000 0.299 475 V C 0.015 176.386 176.094 0.462 0.000 1.035 475 V CA -0.583 61.968 62.300 0.417 0.000 0.889 475 V CB 1.753 33.821 31.823 0.409 0.000 0.988 475 V HN 0.794 nan 8.190 nan 0.000 0.440 476 T N 5.219 119.973 114.554 0.334 0.000 2.916 476 T HA 0.532 4.882 4.350 0.000 0.000 0.298 476 T C -1.251 173.355 174.700 -0.156 0.000 1.031 476 T CA -0.397 61.746 62.100 0.072 0.000 0.993 476 T CB 1.251 70.127 68.868 0.013 0.000 1.045 476 T HN 0.560 nan 8.240 nan 0.000 0.454 477 L N 6.058 126.884 121.223 -0.662 0.000 2.307 477 L HA 0.686 5.026 4.340 0.000 0.000 0.282 477 L C -0.925 175.723 176.870 -0.369 0.000 1.051 477 L CA -0.831 53.667 54.840 -0.569 0.000 0.804 477 L CB 0.810 42.330 42.059 -0.898 0.000 1.197 477 L HN 0.670 nan 8.230 nan 0.000 0.431 478 I N 3.996 124.415 120.570 -0.252 0.000 2.498 478 I HA 0.357 4.527 4.170 0.000 0.000 0.290 478 I C -0.809 175.205 176.117 -0.173 0.000 1.032 478 I CA -0.625 60.551 61.300 -0.207 0.000 1.073 478 I CB 2.222 40.115 38.000 -0.179 0.000 1.251 478 I HN 0.576 nan 8.210 nan 0.000 0.426 479 E N 6.005 126.110 120.200 -0.157 0.000 2.222 479 E HA 0.599 4.949 4.350 0.000 0.000 0.267 479 E C -1.317 175.219 176.600 -0.107 0.000 0.884 479 E CA -0.736 55.601 56.400 -0.106 0.000 0.764 479 E CB 3.067 32.729 29.700 -0.063 0.000 1.169 479 E HN 0.362 nan 8.360 nan 0.000 0.413 480 I N 3.126 123.655 120.570 -0.069 0.000 2.420 480 I HA 0.138 4.309 4.170 0.000 0.000 0.282 480 I C -0.263 175.857 176.117 0.005 0.000 1.019 480 I CA -0.269 60.999 61.300 -0.053 0.000 1.130 480 I CB 1.103 39.067 38.000 -0.061 0.000 1.262 480 I HN 0.296 nan 8.210 nan 0.000 0.454 481 E N 5.127 125.366 120.200 0.064 0.000 2.202 481 E HA 0.283 4.633 4.350 0.000 0.000 0.272 481 E C -0.658 175.997 176.600 0.092 0.000 0.951 481 E CA -1.011 55.446 56.400 0.095 0.000 0.813 481 E CB 1.810 31.605 29.700 0.159 0.000 1.151 481 E HN 0.457 nan 8.360 nan 0.000 0.398 482 Q N 1.631 121.467 119.800 0.060 0.000 2.255 482 Q HA 0.048 4.388 4.340 0.000 0.000 0.280 482 Q C -0.813 175.222 176.000 0.058 0.000 1.068 482 Q CA -0.115 55.718 55.803 0.050 0.000 0.911 482 Q CB 0.532 29.288 28.738 0.031 0.000 1.157 482 Q HN 0.263 nan 8.270 nan 0.000 0.380 483 V N 6.408 126.361 119.914 0.065 0.000 2.405 483 V HA 0.140 4.260 4.120 0.000 0.000 0.264 483 V C 0.152 176.261 176.094 0.025 0.000 1.048 483 V CA -0.014 62.313 62.300 0.045 0.000 0.966 483 V CB 0.550 32.410 31.823 0.061 0.000 1.015 483 V HN 0.736 nan 8.190 nan 0.000 0.477 484 R N 3.207 123.714 120.500 0.012 0.000 2.408 484 R HA 0.224 4.564 4.340 0.000 0.000 0.308 484 R C -0.254 176.054 176.300 0.013 0.000 1.210 484 R CA -0.456 55.651 56.100 0.011 0.000 1.115 484 R CB 0.127 30.431 30.300 0.007 0.000 1.127 484 R HN 0.641 nan 8.270 nan 0.000 0.523 485 D N 1.853 122.264 120.400 0.019 0.000 2.383 485 D HA -0.024 4.616 4.640 0.000 0.000 0.252 485 D C 0.295 176.622 176.300 0.046 0.000 1.166 485 D CA 0.288 54.303 54.000 0.026 0.000 0.879 485 D CB 0.955 41.770 40.800 0.024 0.000 1.164 485 D HN 0.458 nan 8.370 nan 0.000 0.462 486 E N 1.376 121.624 120.200 0.080 0.000 2.481 486 E HA 0.004 4.354 4.350 0.000 0.000 0.198 486 E C 1.337 178.094 176.600 0.263 0.000 1.027 486 E CA 0.036 56.519 56.400 0.137 0.000 0.900 486 E CB 0.389 30.181 29.700 0.154 0.000 0.993 486 E HN 0.476 nan 8.360 nan 0.000 0.482 487 T N 1.015 115.684 114.554 0.192 0.000 2.760 487 T HA -0.233 4.117 4.350 0.000 0.000 0.269 487 T C 2.121 176.968 174.700 0.246 0.000 1.047 487 T CA 1.808 64.018 62.100 0.183 0.000 1.139 487 T CB -0.273 68.600 68.868 0.008 0.000 0.855 487 T HN 0.284 nan 8.240 nan 0.000 0.471 488 S N 1.564 117.350 115.700 0.144 0.000 2.447 488 S HA -0.130 4.341 4.470 0.000 0.000 0.233 488 S C 2.217 176.867 174.600 0.083 0.000 1.006 488 S CA 1.448 59.704 58.200 0.093 0.000 0.957 488 S CB -0.946 62.285 63.200 0.051 0.000 0.773 488 S HN 0.721 nan 8.310 nan 0.000 0.507 489 T N -1.829 112.770 114.554 0.074 0.000 2.995 489 T HA 0.003 4.353 4.350 0.000 0.000 0.269 489 T C 0.392 175.030 174.700 -0.103 0.000 1.091 489 T CA 0.268 62.337 62.100 -0.051 0.000 1.128 489 T CB -0.874 67.907 68.868 -0.146 0.000 0.891 489 T HN 0.479 nan 8.240 nan 0.000 0.492 490 Y N 2.735 123.027 120.300 -0.012 0.000 2.667 490 Y HA 0.475 5.025 4.550 0.000 0.000 0.340 490 Y C 0.284 176.178 175.900 -0.009 0.000 1.303 490 Y CA -1.320 56.772 58.100 -0.012 0.000 1.769 490 Y CB -0.761 37.689 38.460 -0.016 0.000 1.804 490 Y HN -0.028 nan 8.280 nan 0.000 0.451 491 V N 1.507 121.472 119.914 0.085 0.000 2.529 491 V HA 0.253 4.374 4.120 0.000 0.000 0.292 491 V C 1.278 177.407 176.094 0.058 0.000 1.028 491 V CA 0.956 63.290 62.300 0.057 0.000 1.074 491 V CB 0.439 32.276 31.823 0.023 0.000 0.958 491 V HN 0.977 nan 8.190 nan 0.000 0.481 492 G N 3.747 112.577 108.800 0.050 0.000 2.199 492 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 492 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 492 G C 0.162 175.091 174.900 0.048 0.000 0.982 492 G CA 0.228 45.353 45.100 0.042 0.000 0.632 492 G HN 0.854 nan 8.290 nan 0.000 0.529 493 L N 1.071 122.337 121.223 0.072 0.000 2.540 493 L HA 0.505 4.845 4.340 0.000 0.000 0.276 493 L C -0.463 176.415 176.870 0.014 0.000 1.212 493 L CA 0.669 55.539 54.840 0.050 0.000 0.893 493 L CB 0.654 42.740 42.059 0.045 0.000 1.138 493 L HN 0.167 nan 8.230 nan 0.000 0.491 494 D N 3.067 123.468 120.400 0.002 0.000 2.333 494 D HA 0.110 4.750 4.640 0.000 0.000 0.225 494 D C -0.032 176.269 176.300 0.003 0.000 1.345 494 D CA -0.390 53.612 54.000 0.003 0.000 0.971 494 D CB 0.946 41.755 40.800 0.015 0.000 1.451 494 D HN 0.582 nan 8.370 nan 0.000 0.561 495 D N 1.865 122.261 120.400 -0.007 0.000 2.264 495 D HA -0.059 4.581 4.640 0.000 0.000 0.208 495 D C 1.940 178.284 176.300 0.073 0.000 0.966 495 D CA 0.848 54.852 54.000 0.007 0.000 0.864 495 D CB 0.198 40.989 40.800 -0.015 0.000 0.933 495 D HN 0.618 nan 8.370 nan 0.000 0.499 496 G N 0.939 109.772 108.800 0.055 0.000 2.527 496 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 496 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 496 G C 1.272 176.203 174.900 0.053 0.000 1.117 496 G CA 0.399 45.533 45.100 0.057 0.000 0.759 496 G HN 0.214 nan 8.290 nan 0.000 0.556 497 E N -0.219 120.011 120.200 0.050 0.000 2.463 497 E HA 0.182 4.532 4.350 0.000 0.000 0.193 497 E C 0.404 177.039 176.600 0.059 0.000 1.041 497 E CA -0.148 56.278 56.400 0.044 0.000 0.879 497 E CB 0.580 30.298 29.700 0.031 0.000 0.997 497 E HN 0.451 nan 8.360 nan 0.000 0.478 498 I N 1.203 121.832 120.570 0.098 0.000 2.437 498 I HA 0.098 4.268 4.170 0.000 0.000 0.298 498 I C 0.554 176.774 176.117 0.171 0.000 0.984 498 I CA -0.654 60.733 61.300 0.145 0.000 1.214 498 I CB 1.340 39.452 38.000 0.187 0.000 1.365 498 I HN -0.290 nan 8.210 nan 0.000 0.469 499 T N 4.052 118.685 114.554 0.130 0.000 2.800 499 T HA -0.008 4.343 4.350 0.000 0.000 0.283 499 T C 0.996 175.666 174.700 -0.052 0.000 0.999 499 T CA 1.128 63.260 62.100 0.053 0.000 1.176 499 T CB 0.121 69.014 68.868 0.041 0.000 0.973 499 T HN 1.070 nan 8.240 nan 0.000 0.519 500 S N 1.632 117.242 115.700 -0.151 0.000 2.105 500 S HA -0.217 4.253 4.470 0.000 0.000 0.242 500 S C 0.115 174.440 174.600 -0.459 0.000 1.128 500 S CA 0.754 58.743 58.200 -0.351 0.000 1.482 500 S CB -2.168 60.728 63.200 -0.507 0.000 1.865 500 S HN 0.693 nan 8.310 nan 0.000 0.577 501 Y N 3.053 123.350 120.300 -0.005 0.000 2.354 501 Y HA 0.726 5.276 4.550 0.000 0.000 0.322 501 Y C 1.138 177.033 175.900 -0.008 0.000 1.253 501 Y CA 0.201 58.296 58.100 -0.008 0.000 1.272 501 Y CB 1.635 40.088 38.460 -0.011 0.000 1.255 501 Y HN 0.617 nan 8.280 nan 0.000 0.500 502 S N 0.000 115.789 115.700 0.149 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 0.071 0.000 1.107 502 S CB 0.000 63.221 63.200 0.035 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517