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 3ixk_1_C DATA FIRST_RESID 46 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA XXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VCWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEXXXXXXD DCYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN 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 46 S HA 0.000 nan 4.470 nan 0.000 0.327 46 S C 0.000 174.601 174.600 0.002 0.000 1.055 46 S CA 0.000 58.104 58.200 -0.159 0.000 1.107 46 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 47 F N 1.822 121.817 119.950 0.075 0.000 2.186 47 F HA -0.029 4.499 4.527 0.001 0.000 0.299 47 F C 2.639 178.480 175.800 0.067 0.000 1.090 47 F CA 1.439 59.489 58.000 0.082 0.000 1.307 47 F CB -1.577 37.483 39.000 0.100 0.000 1.019 47 F HN 0.504 nan 8.300 nan 0.000 0.489 48 V N -0.469 119.561 119.914 0.194 0.000 2.380 48 V HA -0.288 3.833 4.120 0.001 0.000 0.251 48 V C 1.749 177.910 176.094 0.111 0.000 1.063 48 V CA 2.085 64.457 62.300 0.120 0.000 1.055 48 V CB -1.343 30.522 31.823 0.069 0.000 0.657 48 V HN 0.393 nan 8.190 nan 0.000 0.455 49 E N 0.246 120.523 120.200 0.128 0.000 2.338 49 E HA -0.095 4.255 4.350 0.001 0.000 0.197 49 E C 2.026 178.718 176.600 0.154 0.000 1.007 49 E CA 1.457 57.938 56.400 0.133 0.000 0.849 49 E CB -0.266 29.518 29.700 0.139 0.000 0.774 49 E HN 0.622 nan 8.360 nan 0.000 0.506 50 M N 0.588 120.288 119.600 0.167 0.000 2.492 50 M HA 0.057 4.538 4.480 0.001 0.000 0.255 50 M C 0.431 176.785 176.300 0.090 0.000 1.139 50 M CA 0.011 55.401 55.300 0.150 0.000 1.096 50 M CB 0.782 33.484 32.600 0.169 0.000 1.360 50 M HN -0.163 nan 8.290 nan 0.000 0.480 51 V N 2.552 122.513 119.914 0.079 0.000 2.694 51 V HA -0.136 3.985 4.120 0.001 0.000 0.306 51 V C 0.628 176.721 176.094 -0.001 0.000 1.054 51 V CA 0.927 63.249 62.300 0.037 0.000 1.161 51 V CB 0.245 32.089 31.823 0.034 0.000 0.916 51 V HN 0.558 nan 8.190 nan 0.000 0.490 52 D N 2.648 123.041 120.400 -0.012 0.000 3.041 52 D HA -0.173 4.467 4.640 0.001 0.000 0.220 52 D C 0.942 177.207 176.300 -0.058 0.000 1.157 52 D CA 1.180 55.160 54.000 -0.034 0.000 0.876 52 D CB -0.913 39.860 40.800 -0.046 0.000 1.107 52 D HN 0.923 nan 8.370 nan 0.000 0.422 53 N N 0.232 118.911 118.700 -0.034 0.000 2.370 53 N HA 0.028 4.769 4.740 0.001 0.000 0.198 53 N C 0.281 175.781 175.510 -0.016 0.000 1.156 53 N CA 0.181 53.212 53.050 -0.033 0.000 0.839 53 N CB -0.074 38.442 38.487 0.047 0.000 0.989 53 N HN 0.366 nan 8.380 nan 0.000 0.468 54 L N -0.149 121.052 121.223 -0.037 0.000 2.334 54 L HA 0.618 4.959 4.340 0.001 0.000 0.273 54 L C 0.128 176.904 176.870 -0.157 0.000 1.013 54 L CA -0.960 53.835 54.840 -0.075 0.000 0.816 54 L CB 1.618 43.680 42.059 0.005 0.000 1.278 54 L HN -0.090 nan 8.230 nan 0.000 0.431 55 R N 0.710 120.948 120.500 -0.437 0.000 2.774 55 R HA 0.869 5.209 4.340 0.001 0.000 0.272 55 R C -0.686 175.084 176.300 -0.883 0.000 1.000 55 R CA -0.895 54.871 56.100 -0.557 0.000 0.906 55 R CB 2.193 32.167 30.300 -0.543 0.000 1.227 55 R HN 0.855 nan 8.270 nan 0.000 0.468 56 G N 0.724 109.228 108.800 -0.495 0.000 2.506 56 G HA2 0.332 4.293 3.960 0.001 0.000 0.292 56 G HA3 0.332 4.293 3.960 0.001 0.000 0.292 56 G C -1.491 173.346 174.900 -0.105 0.000 1.425 56 G CA -0.650 44.292 45.100 -0.263 0.000 0.788 56 G HN 0.128 nan 8.290 nan 0.000 0.490 57 K N 0.539 120.939 120.400 0.000 0.000 2.118 57 K HA 0.511 4.831 4.320 0.001 0.000 0.267 57 K C 0.488 177.038 176.600 -0.084 0.000 0.991 57 K CA -0.428 55.843 56.287 -0.028 0.000 0.916 57 K CB 1.718 34.224 32.500 0.009 0.000 1.041 57 K HN 0.534 nan 8.250 nan 0.000 0.455 58 S N 0.564 116.221 115.700 -0.072 0.000 2.525 58 S HA 0.183 4.653 4.470 0.001 0.000 0.285 58 S C 1.128 175.701 174.600 -0.044 0.000 1.283 58 S CA 0.978 59.137 58.200 -0.069 0.000 1.072 58 S CB -0.358 62.825 63.200 -0.029 0.000 0.867 58 S HN 0.810 nan 8.310 nan 0.000 0.492 59 G N 4.060 112.836 108.800 -0.040 0.000 2.166 59 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 59 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 59 G C 0.485 175.391 174.900 0.010 0.000 0.986 59 G CA 0.851 45.949 45.100 -0.004 0.000 0.683 59 G HN 0.785 nan 8.290 nan 0.000 0.527 60 Q N -0.593 119.214 119.800 0.011 0.000 2.217 60 Q HA 0.458 4.798 4.340 0.001 0.000 0.217 60 Q C 1.020 177.185 176.000 0.275 0.000 0.844 60 Q CA 0.343 56.212 55.803 0.111 0.000 0.957 60 Q CB 1.569 30.350 28.738 0.072 0.000 1.127 60 Q HN 1.588 nan 8.270 nan 0.000 0.503 61 G N 0.678 109.526 108.800 0.080 0.000 2.484 61 G HA2 -0.117 3.843 3.960 0.001 0.000 0.685 61 G HA3 -0.117 3.843 3.960 0.001 0.000 0.685 61 G C -1.641 173.195 174.900 -0.106 0.000 1.294 61 G CA -1.063 44.054 45.100 0.029 0.000 0.879 61 G HN 0.078 nan 8.290 nan 0.000 0.646 62 Y N 0.315 120.567 120.300 -0.080 0.000 2.323 62 Y HA 0.705 5.255 4.550 0.001 0.000 0.331 62 Y C 0.665 176.486 175.900 -0.131 0.000 1.092 62 Y CA -0.089 57.931 58.100 -0.133 0.000 1.150 62 Y CB 1.652 40.040 38.460 -0.119 0.000 1.200 62 Y HN 0.812 nan 8.280 nan 0.000 0.472 63 Y N -0.004 120.314 120.300 0.031 0.000 2.588 63 Y HA 0.792 5.343 4.550 0.001 0.000 0.343 63 Y C -1.913 174.000 175.900 0.020 0.000 1.065 63 Y CA -1.807 56.274 58.100 -0.032 0.000 1.038 63 Y CB 0.891 39.348 38.460 -0.004 0.000 1.297 63 Y HN 0.430 nan 8.280 nan 0.000 0.467 64 V N 1.690 121.751 119.914 0.245 0.000 2.735 64 V HA 0.426 4.547 4.120 0.001 0.000 0.310 64 V C -0.650 175.574 176.094 0.216 0.000 1.061 64 V CA -0.815 61.586 62.300 0.168 0.000 0.913 64 V CB 1.743 33.592 31.823 0.044 0.000 1.005 64 V HN 0.981 nan 8.190 nan 0.000 0.428 65 E N 5.522 125.851 120.200 0.215 0.000 2.376 65 E HA 0.352 4.702 4.350 0.001 0.000 0.266 65 E C -0.689 175.953 176.600 0.070 0.000 1.009 65 E CA 0.028 56.524 56.400 0.160 0.000 0.902 65 E CB 0.625 30.439 29.700 0.190 0.000 0.972 65 E HN 0.674 nan 8.360 nan 0.000 0.439 66 M N 2.612 122.237 119.600 0.041 0.000 2.644 66 M HA 0.326 4.806 4.480 0.001 0.000 0.304 66 M C -0.438 175.868 176.300 0.010 0.000 1.215 66 M CA -1.039 54.259 55.300 -0.003 0.000 0.871 66 M CB 2.293 34.860 32.600 -0.056 0.000 1.740 66 M HN 0.499 nan 8.290 nan 0.000 0.464 67 T N -0.112 114.443 114.554 0.002 0.000 2.855 67 T HA 0.811 5.161 4.350 0.001 0.000 0.281 67 T C -0.535 174.176 174.700 0.018 0.000 1.007 67 T CA -0.758 61.348 62.100 0.010 0.000 1.009 67 T CB 1.311 70.185 68.868 0.009 0.000 0.983 67 T HN 0.676 nan 8.240 nan 0.000 0.455 68 V N -0.658 119.253 119.914 -0.004 0.000 2.789 68 V HA 0.974 5.094 4.120 0.001 0.000 0.311 68 V C 0.570 176.691 176.094 0.045 0.000 1.073 68 V CA -0.002 62.276 62.300 -0.037 0.000 0.921 68 V CB 0.621 32.266 31.823 -0.296 0.000 1.009 68 V HN 1.865 nan 8.190 nan 0.000 0.426 69 G N 3.012 111.878 108.800 0.110 0.000 2.725 69 G HA2 0.134 4.094 3.960 0.001 0.000 0.220 69 G HA3 0.134 4.094 3.960 0.001 0.000 0.220 69 G C -0.348 174.626 174.900 0.122 0.000 1.357 69 G CA -0.257 44.955 45.100 0.187 0.000 0.866 69 G HN 1.878 nan 8.290 nan 0.000 0.548 70 S N 2.057 117.827 115.700 0.117 0.000 2.736 70 S HA 0.670 5.141 4.470 0.001 0.000 0.285 70 S C -2.404 172.234 174.600 0.064 0.000 1.163 70 S CA -0.439 57.808 58.200 0.078 0.000 1.025 70 S CB 2.850 66.093 63.200 0.071 0.000 1.030 70 S HN 0.813 nan 8.310 nan 0.000 0.486 71 P HA 0.282 nan 4.420 nan 0.000 0.274 71 P C -2.859 174.470 177.300 0.048 0.000 1.237 71 P CA -1.633 61.491 63.100 0.040 0.000 0.793 71 P CB -0.716 30.999 31.700 0.025 0.000 0.977 72 P HA -0.033 nan 4.420 nan 0.000 0.258 72 P C -0.404 176.917 177.300 0.035 0.000 1.172 72 P CA 0.811 63.934 63.100 0.039 0.000 0.762 72 P CB 0.132 31.846 31.700 0.023 0.000 0.764 73 Q N 1.648 121.477 119.800 0.048 0.000 2.241 73 Q HA 0.397 4.737 4.340 0.001 0.000 0.254 73 Q C -0.052 175.959 176.000 0.018 0.000 0.917 73 Q CA -0.499 55.327 55.803 0.038 0.000 0.919 73 Q CB 0.896 29.684 28.738 0.083 0.000 1.237 73 Q HN 0.320 nan 8.270 nan 0.000 0.434 74 T N 3.497 118.057 114.554 0.010 0.000 2.767 74 T HA 0.598 4.948 4.350 0.001 0.000 0.284 74 T C -0.403 174.303 174.700 0.010 0.000 0.973 74 T CA -0.451 61.655 62.100 0.011 0.000 0.996 74 T CB 0.310 69.186 68.868 0.013 0.000 0.927 74 T HN 0.333 nan 8.240 nan 0.000 0.456 75 L N 3.166 124.401 121.223 0.019 0.000 2.424 75 L HA 0.505 4.845 4.340 0.001 0.000 0.258 75 L C -0.265 176.626 176.870 0.035 0.000 0.995 75 L CA -1.128 53.724 54.840 0.021 0.000 0.821 75 L CB 2.279 44.354 42.059 0.026 0.000 1.383 75 L HN 0.518 nan 8.230 nan 0.000 0.410 76 N N 2.153 120.854 118.700 0.002 0.000 2.434 76 N HA 0.498 5.239 4.740 0.001 0.000 0.272 76 N C -1.116 174.438 175.510 0.072 0.000 1.040 76 N CA -0.520 52.517 53.050 -0.022 0.000 0.956 76 N CB 1.267 39.506 38.487 -0.413 0.000 1.108 76 N HN 0.276 nan 8.380 nan 0.000 0.481 77 I N 3.043 123.686 120.570 0.123 0.000 2.362 77 I HA 0.196 4.367 4.170 0.001 0.000 0.289 77 I C -0.093 176.021 176.117 -0.004 0.000 0.994 77 I CA -0.835 60.517 61.300 0.087 0.000 1.158 77 I CB 1.176 39.227 38.000 0.085 0.000 1.315 77 I HN 0.439 nan 8.210 nan 0.000 0.451 78 L N 7.831 128.898 121.223 -0.261 0.000 2.513 78 L HA 0.083 4.423 4.340 0.001 0.000 0.272 78 L C -0.096 176.609 176.870 -0.276 0.000 1.187 78 L CA 0.443 54.961 54.840 -0.536 0.000 0.895 78 L CB 0.582 41.862 42.059 -1.299 0.000 1.147 78 L HN 0.342 nan 8.230 nan 0.000 0.483 79 V N 5.363 125.163 119.914 -0.189 0.000 2.405 79 V HA 0.173 4.293 4.120 0.001 0.000 0.264 79 V C -0.242 175.755 176.094 -0.161 0.000 1.048 79 V CA -0.194 62.004 62.300 -0.169 0.000 0.966 79 V CB 0.882 32.620 31.823 -0.141 0.000 1.015 79 V HN 0.783 nan 8.190 nan 0.000 0.477 80 D N 3.219 123.533 120.400 -0.145 0.000 2.454 80 D HA 0.242 4.882 4.640 0.001 0.000 0.247 80 D C 1.109 177.386 176.300 -0.037 0.000 1.129 80 D CA -0.222 53.730 54.000 -0.080 0.000 0.877 80 D CB 1.596 42.367 40.800 -0.049 0.000 1.082 80 D HN 0.581 nan 8.370 nan 0.000 0.537 81 T N -0.173 114.369 114.554 -0.020 0.000 3.148 81 T HA 0.134 4.484 4.350 0.001 0.000 0.253 81 T C 1.594 176.437 174.700 0.238 0.000 1.134 81 T CA 0.256 62.404 62.100 0.081 0.000 1.051 81 T CB 0.212 69.067 68.868 -0.021 0.000 0.959 81 T HN 0.289 nan 8.240 nan 0.000 0.525 82 G N 0.881 109.785 108.800 0.174 0.000 3.042 82 G HA2 0.390 4.350 3.960 0.001 0.000 0.212 82 G HA3 0.390 4.350 3.960 0.001 0.000 0.212 82 G C 0.474 175.500 174.900 0.210 0.000 1.166 82 G CA 0.223 45.462 45.100 0.231 0.000 0.767 82 G HN 0.781 nan 8.290 nan 0.000 0.546 83 S N -2.056 113.730 115.700 0.143 0.000 2.776 83 S HA 0.645 5.116 4.470 0.001 0.000 0.292 83 S C 0.023 174.652 174.600 0.048 0.000 1.187 83 S CA -0.084 58.174 58.200 0.096 0.000 0.834 83 S CB 1.710 65.075 63.200 0.275 0.000 1.199 83 S HN -0.081 nan 8.310 nan 0.000 0.514 84 S N -0.005 115.721 115.700 0.043 0.000 2.847 84 S HA 0.372 4.842 4.470 0.001 0.000 0.254 84 S C -0.524 174.155 174.600 0.132 0.000 1.039 84 S CA -0.444 57.788 58.200 0.053 0.000 1.113 84 S CB -0.339 62.861 63.200 0.001 0.000 1.092 84 S HN 0.681 nan 8.310 nan 0.000 0.620 85 N N 1.593 120.405 118.700 0.186 0.000 2.455 85 N HA 0.408 5.148 4.740 0.001 0.000 0.280 85 N C -1.183 174.547 175.510 0.366 0.000 1.055 85 N CA -0.356 52.863 53.050 0.281 0.000 0.961 85 N CB 0.611 39.290 38.487 0.319 0.000 1.121 85 N HN 0.129 nan 8.380 nan 0.000 0.476 86 F N 2.944 122.988 119.950 0.157 0.000 2.404 86 F HA 0.674 5.202 4.527 0.001 0.000 0.358 86 F C -0.374 175.457 175.800 0.051 0.000 1.120 86 F CA -1.293 56.756 58.000 0.083 0.000 1.144 86 F CB -0.158 38.886 39.000 0.072 0.000 1.133 86 F HN 0.482 nan 8.300 nan 0.000 0.495 87 A N 5.606 128.278 122.820 -0.246 0.000 2.549 87 A HA 0.783 5.103 4.320 0.001 0.000 0.297 87 A C -1.581 175.743 177.584 -0.433 0.000 1.061 87 A CA -0.279 51.463 52.037 -0.493 0.000 0.690 87 A CB 1.570 20.135 19.000 -0.724 0.000 1.287 87 A HN 1.336 nan 8.150 nan 0.000 0.402 88 V N -0.586 119.096 119.914 -0.386 0.000 2.841 88 V HA 0.885 5.006 4.120 0.001 0.000 0.310 88 V C 0.415 176.519 176.094 0.016 0.000 1.090 88 V CA -0.216 62.006 62.300 -0.129 0.000 0.930 88 V CB 1.199 32.915 31.823 -0.179 0.000 1.014 88 V HN 2.051 nan 8.190 nan 0.000 0.425 89 G N 2.518 111.441 108.800 0.206 0.000 2.093 89 G HA2 0.408 4.369 3.960 0.001 0.000 0.250 89 G HA3 0.408 4.369 3.960 0.001 0.000 0.250 89 G C 0.654 175.629 174.900 0.125 0.000 1.056 89 G CA 0.377 45.559 45.100 0.137 0.000 0.916 89 G HN 2.072 nan 8.290 nan 0.000 0.421 90 A N 1.903 124.754 122.820 0.051 0.000 2.603 90 A HA 0.789 5.110 4.320 0.001 0.000 0.277 90 A C 0.789 178.259 177.584 -0.190 0.000 1.158 90 A CA 0.812 52.879 52.037 0.050 0.000 0.962 90 A CB 0.298 19.314 19.000 0.026 0.000 1.189 90 A HN 2.034 nan 8.150 nan 0.000 0.552 91 A N 0.090 122.642 122.820 -0.446 0.000 2.566 91 A HA 0.693 5.013 4.320 0.001 0.000 0.297 91 A C -3.207 173.916 177.584 -0.769 0.000 1.059 91 A CA -1.297 50.337 52.037 -0.672 0.000 0.691 91 A CB 0.412 19.242 19.000 -0.283 0.000 1.282 91 A HN 0.013 nan 8.150 nan 0.000 0.401 92 P HA 0.074 nan 4.420 nan 0.000 0.266 92 P C -0.695 176.482 177.300 -0.205 0.000 1.162 92 P CA 1.004 63.841 63.100 -0.438 0.000 0.758 92 P CB 0.075 31.621 31.700 -0.256 0.000 0.774 93 H N 3.362 122.277 119.070 -0.259 0.000 3.123 93 H HA 0.136 4.693 4.556 0.001 0.000 0.346 93 H C -2.071 173.087 175.328 -0.284 0.000 1.138 93 H CA -1.533 54.353 56.048 -0.269 0.000 1.273 93 H CB 1.975 31.552 29.762 -0.309 0.000 1.926 93 H HN 0.171 nan 8.280 nan 0.000 0.524 94 P HA -0.126 nan 4.420 nan 0.000 0.218 94 P C 0.906 178.145 177.300 -0.102 0.000 1.146 94 P CA 1.213 64.120 63.100 -0.322 0.000 0.820 94 P CB 0.090 31.392 31.700 -0.663 0.000 0.778 95 F N -1.521 118.474 119.950 0.075 0.000 2.695 95 F HA 0.260 4.788 4.527 0.001 0.000 0.303 95 F C 1.357 176.873 175.800 -0.474 0.000 1.091 95 F CA -0.757 57.133 58.000 -0.184 0.000 1.300 95 F CB -0.411 38.520 39.000 -0.115 0.000 1.071 95 F HN -0.194 nan 8.300 nan 0.000 0.578 96 L N 0.480 121.526 121.223 -0.295 0.000 2.295 96 L HA 0.277 4.617 4.340 0.001 0.000 0.285 96 L C 1.141 177.823 176.870 -0.314 0.000 1.035 96 L CA -0.441 54.150 54.840 -0.413 0.000 0.806 96 L CB 1.275 43.094 42.059 -0.399 0.000 1.214 96 L HN 0.094 nan 8.230 nan 0.000 0.426 97 H N 2.443 121.465 119.070 -0.081 0.000 2.592 97 H HA 0.260 4.817 4.556 0.001 0.000 0.265 97 H C 0.260 175.564 175.328 -0.039 0.000 0.955 97 H CA 0.236 56.257 56.048 -0.045 0.000 1.175 97 H CB 0.779 30.506 29.762 -0.058 0.000 1.433 97 H HN 0.473 nan 8.280 nan 0.000 0.537 98 R N -0.267 120.256 120.500 0.038 0.000 2.680 98 R HA 0.348 4.688 4.340 0.001 0.000 0.269 98 R C -1.901 174.421 176.300 0.037 0.000 1.026 98 R CA -0.760 55.327 56.100 -0.023 0.000 0.889 98 R CB 2.029 32.315 30.300 -0.022 0.000 1.241 98 R HN 0.051 nan 8.270 nan 0.000 0.463 99 Y N -0.046 120.234 120.300 -0.035 0.000 2.641 99 Y HA 0.416 4.966 4.550 0.001 0.000 0.333 99 Y C -2.054 173.877 175.900 0.053 0.000 1.174 99 Y CA -1.431 56.655 58.100 -0.024 0.000 1.057 99 Y CB 0.553 38.973 38.460 -0.067 0.000 1.322 99 Y HN 0.522 nan 8.280 nan 0.000 0.457 100 Y N 2.997 123.384 120.300 0.145 0.000 2.436 100 Y HA 0.428 4.978 4.550 0.001 0.000 0.343 100 Y C -0.554 175.395 175.900 0.083 0.000 1.008 100 Y CA -0.888 57.233 58.100 0.035 0.000 1.241 100 Y CB 1.082 39.537 38.460 -0.007 0.000 1.153 100 Y HN 0.739 nan 8.280 nan 0.000 0.521 101 Q N 7.020 126.748 119.800 -0.119 0.000 2.569 101 Q HA 0.267 4.608 4.340 0.001 0.000 0.226 101 Q C 1.052 176.765 176.000 -0.478 0.000 1.136 101 Q CA -0.357 55.310 55.803 -0.225 0.000 0.947 101 Q CB 0.818 29.471 28.738 -0.141 0.000 1.218 101 Q HN 0.810 nan 8.270 nan 0.000 0.547 102 R N 1.191 121.187 120.500 -0.840 0.000 2.133 102 R HA -0.237 4.104 4.340 0.001 0.000 0.247 102 R C 2.176 178.169 176.300 -0.511 0.000 1.151 102 R CA 1.765 57.286 56.100 -0.966 0.000 0.971 102 R CB 0.077 29.599 30.300 -1.297 0.000 0.866 102 R HN 0.608 nan 8.270 nan 0.000 0.447 103 Q N 0.882 120.484 119.800 -0.331 0.000 2.291 103 Q HA -0.149 4.191 4.340 0.001 0.000 0.206 103 Q C 1.378 177.320 176.000 -0.096 0.000 0.976 103 Q CA 1.453 57.157 55.803 -0.165 0.000 0.875 103 Q CB -0.126 28.544 28.738 -0.113 0.000 0.927 103 Q HN 0.434 nan 8.270 nan 0.000 0.450 104 L N 1.412 122.570 121.223 -0.108 0.000 2.653 104 L HA 0.261 4.602 4.340 0.001 0.000 0.232 104 L C 0.586 177.453 176.870 -0.004 0.000 1.169 104 L CA -0.180 54.632 54.840 -0.048 0.000 0.951 104 L CB 0.318 42.346 42.059 -0.052 0.000 1.181 104 L HN 0.053 nan 8.230 nan 0.000 0.460 105 S N -1.091 114.615 115.700 0.010 0.000 2.594 105 S HA 0.254 4.724 4.470 0.001 0.000 0.296 105 S C 0.833 175.500 174.600 0.112 0.000 1.124 105 S CA -0.345 57.907 58.200 0.086 0.000 1.011 105 S CB 1.738 65.041 63.200 0.173 0.000 1.016 105 S HN 0.214 nan 8.310 nan 0.000 0.485 106 S N 2.465 118.224 115.700 0.099 0.000 2.558 106 S HA -0.003 4.467 4.470 0.001 0.000 0.217 106 S C 1.326 175.991 174.600 0.108 0.000 0.975 106 S CA 0.782 59.036 58.200 0.090 0.000 0.912 106 S CB -0.593 62.644 63.200 0.061 0.000 0.776 106 S HN 0.903 nan 8.310 nan 0.000 0.526 107 T N -2.475 112.160 114.554 0.135 0.000 3.060 107 T HA 0.220 4.570 4.350 0.001 0.000 0.249 107 T C 0.360 175.161 174.700 0.169 0.000 1.079 107 T CA -0.550 61.626 62.100 0.127 0.000 1.013 107 T CB -0.717 68.217 68.868 0.109 0.000 0.975 107 T HN 0.371 nan 8.240 nan 0.000 0.518 108 Y N 3.298 123.654 120.300 0.093 0.000 2.805 108 Y HA 0.248 4.798 4.550 0.001 0.000 0.337 108 Y C 0.324 176.267 175.900 0.071 0.000 1.252 108 Y CA -0.502 57.659 58.100 0.102 0.000 1.515 108 Y CB 0.305 38.807 38.460 0.070 0.000 1.305 108 Y HN 0.123 nan 8.280 nan 0.000 0.600 109 R N 4.277 124.344 120.500 -0.721 0.000 2.574 109 R HA 0.188 4.528 4.340 0.001 0.000 0.288 109 R C -1.532 174.141 176.300 -1.045 0.000 1.004 109 R CA -1.077 54.634 56.100 -0.648 0.000 0.895 109 R CB 1.434 31.578 30.300 -0.259 0.000 1.191 109 R HN 0.632 nan 8.270 nan 0.000 0.444 110 D N 2.756 122.722 120.400 -0.723 0.000 2.308 110 D HA 0.105 4.745 4.640 0.001 0.000 0.251 110 D C 0.521 176.743 176.300 -0.131 0.000 1.127 110 D CA -0.029 53.786 54.000 -0.309 0.000 0.876 110 D CB 1.404 42.183 40.800 -0.034 0.000 1.176 110 D HN 0.454 nan 8.370 nan 0.000 0.446 111 L N 3.577 124.773 121.223 -0.046 0.000 2.607 111 L HA 0.128 4.468 4.340 0.001 0.000 0.228 111 L C 0.999 177.880 176.870 0.018 0.000 1.123 111 L CA -0.188 54.647 54.840 -0.009 0.000 0.890 111 L CB 0.069 42.139 42.059 0.017 0.000 1.103 111 L HN 0.339 nan 8.230 nan 0.000 0.468 112 R N 1.268 121.787 120.500 0.032 0.000 3.502 112 R HA -0.180 4.161 4.340 0.001 0.000 0.266 112 R C -0.612 175.715 176.300 0.045 0.000 1.077 112 R CA 0.918 57.043 56.100 0.041 0.000 0.718 112 R CB -1.884 28.433 30.300 0.028 0.000 1.120 112 R HN 0.405 nan 8.270 nan 0.000 0.457 113 K N -0.806 119.628 120.400 0.057 0.000 2.422 113 K HA 0.515 4.835 4.320 0.001 0.000 0.251 113 K C 0.569 177.217 176.600 0.079 0.000 0.933 113 K CA -0.152 56.170 56.287 0.059 0.000 0.798 113 K CB 2.082 34.615 32.500 0.055 0.000 1.238 113 K HN 0.139 nan 8.250 nan 0.000 0.428 114 G N 0.583 109.428 108.800 0.076 0.000 2.599 114 G HA2 0.495 4.455 3.960 0.001 0.000 0.264 114 G HA3 0.495 4.455 3.960 0.001 0.000 0.264 114 G C -1.054 173.911 174.900 0.108 0.000 1.200 114 G CA -0.367 44.792 45.100 0.098 0.000 0.896 114 G HN 0.333 nan 8.290 nan 0.000 0.536 115 V N -0.116 119.885 119.914 0.145 0.000 3.048 115 V HA 0.690 4.810 4.120 0.001 0.000 0.303 115 V C -2.049 174.121 176.094 0.128 0.000 1.214 115 V CA -0.897 61.479 62.300 0.127 0.000 0.984 115 V CB 2.043 33.969 31.823 0.172 0.000 1.054 115 V HN 0.918 nan 8.190 nan 0.000 0.430 116 Y N 4.536 124.738 120.300 -0.162 0.000 2.492 116 Y HA 0.827 5.378 4.550 0.001 0.000 0.346 116 Y C -1.485 174.075 175.900 -0.565 0.000 0.997 116 Y CA -0.696 57.213 58.100 -0.317 0.000 1.025 116 Y CB 2.323 40.664 38.460 -0.199 0.000 1.263 116 Y HN 0.466 nan 8.280 nan 0.000 0.454 117 V N 8.014 126.928 119.914 -1.666 0.000 2.524 117 V HA 0.509 4.629 4.120 0.001 0.000 0.297 117 V C -2.595 172.461 176.094 -1.730 0.000 1.035 117 V CA -1.499 59.830 62.300 -1.619 0.000 0.867 117 V CB 1.947 32.660 31.823 -1.849 0.000 1.004 117 V HN 0.691 nan 8.190 nan 0.000 0.426 118 P HA 0.641 nan 4.420 nan 0.000 0.292 118 P C -1.752 175.137 177.300 -0.685 0.000 1.300 118 P CA -0.630 61.984 63.100 -0.810 0.000 0.900 118 P CB 1.747 33.230 31.700 -0.362 0.000 1.139 119 Y N -1.367 118.830 120.300 -0.171 0.000 2.686 119 Y HA 0.323 4.873 4.550 0.000 0.000 0.330 119 Y C 2.278 178.169 175.900 -0.014 0.000 1.082 119 Y CA -0.422 57.645 58.100 -0.055 0.000 1.158 119 Y CB 0.153 38.625 38.460 0.020 0.000 1.333 119 Y HN 0.182 nan 8.280 nan 0.000 0.519 120 T N -0.076 114.595 114.554 0.195 0.000 2.653 120 T HA -0.258 4.093 4.350 0.001 0.000 0.268 120 T C 1.193 175.956 174.700 0.105 0.000 1.035 120 T CA 2.454 64.616 62.100 0.103 0.000 1.154 120 T CB -0.202 68.709 68.868 0.072 0.000 0.862 120 T HN 0.767 nan 8.240 nan 0.000 0.441 121 Q N -0.484 119.402 119.800 0.144 0.000 2.211 121 Q HA 0.434 4.775 4.340 0.001 0.000 0.242 121 Q C 0.945 177.047 176.000 0.171 0.000 0.825 121 Q CA -0.137 55.742 55.803 0.127 0.000 0.951 121 Q CB 0.813 29.604 28.738 0.088 0.000 1.130 121 Q HN 0.377 nan 8.270 nan 0.000 0.496 122 G N 1.044 110.002 108.800 0.262 0.000 3.013 122 G HA2 0.660 4.621 3.960 0.001 0.000 0.278 122 G HA3 0.660 4.621 3.960 0.001 0.000 0.278 122 G C -1.567 173.485 174.900 0.253 0.000 1.353 122 G CA -0.910 44.369 45.100 0.298 0.000 1.043 122 G HN 0.108 nan 8.290 nan 0.000 0.523 123 K N -0.764 119.720 120.400 0.140 0.000 2.527 123 K HA 0.493 4.814 4.320 0.001 0.000 0.260 123 K C -1.471 175.044 176.600 -0.142 0.000 0.937 123 K CA -0.903 55.290 56.287 -0.156 0.000 0.826 123 K CB 2.627 35.030 32.500 -0.161 0.000 1.359 123 K HN 0.856 nan 8.250 nan 0.000 0.434 124 W N 1.010 122.075 121.300 -0.391 0.000 3.083 124 W HA 0.496 5.156 4.660 0.001 0.000 0.333 124 W C -1.062 175.342 176.519 -0.193 0.000 1.217 124 W CA -0.800 56.365 57.345 -0.300 0.000 1.170 124 W CB 0.937 30.095 29.460 -0.504 0.000 1.437 124 W HN 0.835 nan 8.180 nan 0.000 0.557 125 E N 1.324 121.748 120.200 0.373 0.000 2.316 125 E HA 0.905 5.256 4.350 0.001 0.000 0.258 125 E C -0.300 176.583 176.600 0.471 0.000 0.952 125 E CA -1.010 55.631 56.400 0.402 0.000 0.818 125 E CB 2.608 32.480 29.700 0.286 0.000 1.260 125 E HN 0.785 nan 8.360 nan 0.000 0.416 126 G N 0.124 109.144 108.800 0.366 0.000 2.342 126 G HA2 0.298 4.258 3.960 0.001 0.000 0.297 126 G HA3 0.298 4.258 3.960 0.001 0.000 0.297 126 G C -1.738 173.278 174.900 0.193 0.000 1.313 126 G CA -0.916 44.329 45.100 0.242 0.000 0.830 126 G HN 0.495 nan 8.290 nan 0.000 0.506 127 E N -0.164 120.121 120.200 0.142 0.000 2.183 127 E HA 0.601 4.951 4.350 0.001 0.000 0.271 127 E C -0.231 176.462 176.600 0.155 0.000 0.919 127 E CA -0.564 55.917 56.400 0.135 0.000 0.781 127 E CB 2.535 32.305 29.700 0.116 0.000 1.140 127 E HN 0.351 nan 8.360 nan 0.000 0.402 128 L N 1.587 122.898 121.223 0.147 0.000 2.431 128 L HA 0.793 5.134 4.340 0.001 0.000 0.260 128 L C 0.527 177.482 176.870 0.142 0.000 1.098 128 L CA -0.372 54.554 54.840 0.143 0.000 0.800 128 L CB 1.260 43.389 42.059 0.117 0.000 1.210 128 L HN 0.751 nan 8.230 nan 0.000 0.465 129 G N -0.548 108.327 108.800 0.125 0.000 2.377 129 G HA2 0.428 4.388 3.960 0.001 0.000 0.297 129 G HA3 0.428 4.388 3.960 0.001 0.000 0.297 129 G C -1.208 173.744 174.900 0.088 0.000 1.547 129 G CA -0.294 44.852 45.100 0.077 0.000 0.833 129 G HN 0.622 nan 8.290 nan 0.000 0.583 130 T N -1.413 113.146 114.554 0.009 0.000 2.932 130 T HA 0.839 5.190 4.350 0.001 0.000 0.289 130 T C -1.000 173.764 174.700 0.106 0.000 1.039 130 T CA -0.592 61.551 62.100 0.072 0.000 1.024 130 T CB 2.879 71.767 68.868 0.035 0.000 1.090 130 T HN 0.756 nan 8.240 nan 0.000 0.496 131 D N -0.320 120.174 120.400 0.157 0.000 2.725 131 D HA 0.308 4.949 4.640 0.001 0.000 0.292 131 D C -1.254 175.140 176.300 0.155 0.000 1.288 131 D CA -0.681 53.428 54.000 0.183 0.000 0.784 131 D CB 1.288 42.269 40.800 0.301 0.000 1.308 131 D HN 0.689 nan 8.370 nan 0.000 0.429 132 L N 0.927 122.232 121.223 0.137 0.000 2.305 132 L HA 0.628 4.969 4.340 0.001 0.000 0.281 132 L C -0.222 176.720 176.870 0.120 0.000 1.085 132 L CA -0.756 54.151 54.840 0.112 0.000 0.813 132 L CB 1.268 43.378 42.059 0.086 0.000 1.157 132 L HN 0.101 nan 8.230 nan 0.000 0.436 133 V N 1.982 121.978 119.914 0.137 0.000 2.789 133 V HA 0.562 4.682 4.120 0.001 0.000 0.311 133 V C -0.275 175.886 176.094 0.112 0.000 1.073 133 V CA -0.403 61.983 62.300 0.143 0.000 0.921 133 V CB 2.221 34.193 31.823 0.248 0.000 1.009 133 V HN 0.856 nan 8.190 nan 0.000 0.426 134 S N 3.338 119.075 115.700 0.062 0.000 2.632 134 S HA 0.730 5.201 4.470 0.001 0.000 0.289 134 S C -0.814 173.789 174.600 0.005 0.000 1.115 134 S CA -0.587 57.640 58.200 0.045 0.000 0.889 134 S CB 1.967 65.181 63.200 0.023 0.000 1.116 134 S HN 0.552 nan 8.310 nan 0.000 0.486 135 I N 2.737 123.313 120.570 0.010 0.000 2.405 135 I HA 0.282 4.453 4.170 0.001 0.000 0.280 135 I C -1.942 174.155 176.117 -0.033 0.000 1.027 135 I CA -2.233 59.059 61.300 -0.012 0.000 1.161 135 I CB 1.514 39.518 38.000 0.005 0.000 1.300 135 I HN 0.383 nan 8.210 nan 0.000 0.463 136 P HA -0.204 nan 4.420 nan 0.000 0.215 136 P C 0.623 177.715 177.300 -0.347 0.000 1.163 136 P CA 1.637 64.593 63.100 -0.240 0.000 0.894 136 P CB 0.005 31.503 31.700 -0.336 0.000 0.791 137 H N -0.889 118.208 119.070 0.045 0.000 2.638 137 H HA 0.470 5.026 4.556 0.001 0.000 0.293 137 H C 1.148 176.512 175.328 0.060 0.000 1.316 137 H CA 0.169 56.248 56.048 0.053 0.000 1.099 137 H CB -0.493 29.298 29.762 0.049 0.000 1.515 137 H HN 0.146 nan 8.280 nan 0.000 0.505 138 G N 1.080 109.945 108.800 0.108 0.000 3.252 138 G HA2 0.347 4.308 3.960 0.001 0.000 0.181 138 G HA3 0.347 4.308 3.960 0.001 0.000 0.181 138 G C -2.473 172.496 174.900 0.116 0.000 1.187 138 G CA -1.039 44.132 45.100 0.118 0.000 0.886 138 G HN 0.037 nan 8.290 nan 0.000 0.615 139 P HA 0.220 nan 4.420 nan 0.000 0.276 139 P C -0.916 176.424 177.300 0.066 0.000 1.252 139 P CA -0.568 62.595 63.100 0.105 0.000 0.802 139 P CB 0.991 32.758 31.700 0.111 0.000 1.035 140 N N 0.926 119.661 118.700 0.058 0.000 2.895 140 N HA 0.280 5.020 4.740 0.001 0.000 0.277 140 N C -0.700 174.829 175.510 0.031 0.000 1.185 140 N CA -0.167 52.906 53.050 0.038 0.000 1.106 140 N CB -1.013 37.495 38.487 0.035 0.000 1.422 140 N HN 0.255 nan 8.380 nan 0.000 0.521 141 V N -1.253 118.676 119.914 0.026 0.000 3.216 141 V HA 0.720 4.840 4.120 0.001 0.000 0.302 141 V C -0.311 175.793 176.094 0.015 0.000 1.286 141 V CA -0.793 61.515 62.300 0.013 0.000 1.048 141 V CB 1.816 33.637 31.823 -0.003 0.000 1.081 141 V HN 0.146 nan 8.190 nan 0.000 0.442 142 T N 1.964 116.523 114.554 0.007 0.000 2.876 142 T HA 0.832 5.183 4.350 0.001 0.000 0.289 142 T C -0.564 174.137 174.700 0.001 0.000 1.014 142 T CA -0.182 61.931 62.100 0.020 0.000 0.986 142 T CB 1.602 70.484 68.868 0.025 0.000 1.021 142 T HN 1.815 nan 8.240 nan 0.000 0.458 143 V N 0.873 120.797 119.914 0.018 0.000 3.078 143 V HA 0.759 4.879 4.120 0.001 0.000 0.311 143 V C -0.697 175.411 176.094 0.023 0.000 1.138 143 V CA -1.532 60.752 62.300 -0.027 0.000 1.007 143 V CB 2.050 33.787 31.823 -0.145 0.000 1.045 143 V HN 0.830 nan 8.190 nan 0.000 0.432 144 R N 1.871 122.372 120.500 0.002 0.000 2.202 144 R HA 0.795 5.136 4.340 0.001 0.000 0.334 144 R C -0.268 176.058 176.300 0.044 0.000 1.036 144 R CA 0.440 56.563 56.100 0.039 0.000 0.878 144 R CB 0.812 31.125 30.300 0.022 0.000 1.067 144 R HN 1.302 nan 8.270 nan 0.000 0.457 145 A N 4.115 127.012 122.820 0.128 0.000 2.413 145 A HA 0.428 4.748 4.320 0.001 0.000 0.307 145 A C -1.032 176.691 177.584 0.232 0.000 1.087 145 A CA -1.073 51.077 52.037 0.187 0.000 0.750 145 A CB 1.275 20.492 19.000 0.361 0.000 1.296 145 A HN 0.782 nan 8.150 nan 0.000 0.423 146 N N 0.804 119.641 118.700 0.228 0.000 2.483 146 N HA 0.317 5.058 4.740 0.001 0.000 0.264 146 N C -0.774 174.907 175.510 0.286 0.000 1.197 146 N CA 0.738 53.919 53.050 0.218 0.000 0.927 146 N CB 0.505 39.100 38.487 0.179 0.000 1.065 146 N HN 0.523 nan 8.380 nan 0.000 0.461 147 I N 0.654 121.326 120.570 0.170 0.000 2.608 147 I HA 0.437 4.607 4.170 0.001 0.000 0.295 147 I C -0.266 175.868 176.117 0.028 0.000 1.049 147 I CA -1.147 60.148 61.300 -0.009 0.000 1.063 147 I CB 2.062 40.009 38.000 -0.088 0.000 1.248 147 I HN 0.345 nan 8.210 nan 0.000 0.424 148 A N 4.216 126.992 122.820 -0.072 0.000 2.258 148 A HA 0.799 5.120 4.320 0.001 0.000 0.316 148 A C -0.079 177.432 177.584 -0.122 0.000 1.279 148 A CA -0.555 51.473 52.037 -0.015 0.000 0.876 148 A CB 0.918 19.949 19.000 0.051 0.000 1.170 148 A HN 0.800 nan 8.150 nan 0.000 0.520 149 A N 3.829 126.660 122.820 0.019 0.000 2.376 149 A HA 0.533 4.854 4.320 0.001 0.000 0.298 149 A C 0.067 177.628 177.584 -0.038 0.000 1.271 149 A CA -0.221 51.834 52.037 0.029 0.000 0.926 149 A CB -0.468 18.574 19.000 0.071 0.000 1.141 149 A HN 0.767 nan 8.150 nan 0.000 0.539 150 I N 3.605 124.101 120.570 -0.123 0.000 2.436 150 I HA 0.046 4.216 4.170 0.001 0.000 0.289 150 I C 1.609 177.742 176.117 0.028 0.000 1.083 150 I CA 0.261 61.489 61.300 -0.120 0.000 1.372 150 I CB 1.166 39.032 38.000 -0.224 0.000 1.408 150 I HN 0.869 nan 8.210 nan 0.000 0.516 151 T N 1.358 115.961 114.554 0.082 0.000 3.023 151 T HA 0.279 4.629 4.350 0.001 0.000 0.249 151 T C 0.554 175.321 174.700 0.111 0.000 1.050 151 T CA 0.058 62.202 62.100 0.074 0.000 1.088 151 T CB 0.402 69.309 68.868 0.065 0.000 0.946 151 T HN 0.567 nan 8.240 nan 0.000 0.480 152 E N 0.104 120.407 120.200 0.172 0.000 2.430 152 E HA 0.599 4.950 4.350 0.001 0.000 0.279 152 E C -1.611 175.142 176.600 0.255 0.000 1.003 152 E CA -0.775 55.743 56.400 0.196 0.000 0.801 152 E CB 2.458 32.245 29.700 0.145 0.000 1.313 152 E HN 0.342 nan 8.360 nan 0.000 0.459 153 S N 0.702 116.569 115.700 0.278 0.000 2.552 153 S HA 0.576 5.046 4.470 0.001 0.000 0.272 153 S C -1.968 172.808 174.600 0.293 0.000 1.150 153 S CA -0.990 57.382 58.200 0.287 0.000 0.849 153 S CB 1.872 65.260 63.200 0.314 0.000 1.113 153 S HN 0.475 nan 8.310 nan 0.000 0.458 154 D N 0.485 121.042 120.400 0.261 0.000 2.686 154 D HA 0.477 5.117 4.640 0.001 0.000 0.249 154 D C -0.478 175.979 176.300 0.263 0.000 1.260 154 D CA -0.393 53.753 54.000 0.243 0.000 0.910 154 D CB 1.038 41.945 40.800 0.179 0.000 1.323 154 D HN 0.761 nan 8.370 nan 0.000 0.561 155 K N 1.951 122.518 120.400 0.277 0.000 3.209 155 K HA -0.253 4.067 4.320 0.001 0.000 0.289 155 K C 0.099 176.857 176.600 0.264 0.000 1.191 155 K CA 0.772 57.204 56.287 0.242 0.000 0.851 155 K CB -1.236 31.374 32.500 0.182 0.000 1.242 155 K HN 0.479 nan 8.250 nan 0.000 0.480 156 F N 0.383 120.387 119.950 0.090 0.000 2.287 156 F HA 0.248 4.775 4.527 0.000 0.000 0.276 156 F C 0.590 176.334 175.800 -0.093 0.000 1.047 156 F CA 0.094 58.081 58.000 -0.021 0.000 1.194 156 F CB 0.212 39.139 39.000 -0.122 0.000 1.118 156 F HN -0.103 nan 8.300 nan 0.000 0.556 157 F N 3.024 122.928 119.950 -0.077 0.000 2.578 157 F HA 0.169 4.696 4.527 0.001 0.000 0.376 157 F C 0.394 175.989 175.800 -0.342 0.000 1.085 157 F CA -0.168 57.573 58.000 -0.432 0.000 1.260 157 F CB -0.360 38.417 39.000 -0.372 0.000 1.095 157 F HN -0.158 nan 8.300 nan 0.000 0.573 158 I N 2.701 123.004 120.570 -0.445 0.000 2.498 158 I HA 0.188 4.358 4.170 0.001 0.000 0.301 158 I C 0.132 175.868 176.117 -0.635 0.000 0.984 158 I CA -1.070 59.962 61.300 -0.448 0.000 1.204 158 I CB 1.336 39.140 38.000 -0.328 0.000 1.362 158 I HN 0.439 nan 8.210 nan 0.000 0.471 159 N N 3.236 121.406 118.700 -0.883 0.000 2.470 159 N HA 0.195 4.936 4.740 0.001 0.000 0.268 159 N C 0.758 176.037 175.510 -0.385 0.000 1.136 159 N CA 1.035 53.592 53.050 -0.822 0.000 0.961 159 N CB 0.881 38.747 38.487 -1.035 0.000 1.067 159 N HN 0.862 nan 8.380 nan 0.000 0.468 160 G N 2.085 110.729 108.800 -0.260 0.000 2.168 160 G HA2 -0.322 3.638 3.960 0.001 0.000 0.257 160 G HA3 -0.322 3.638 3.960 0.001 0.000 0.257 160 G C 0.965 175.781 174.900 -0.140 0.000 0.997 160 G CA 0.961 45.989 45.100 -0.121 0.000 0.708 160 G HN 0.828 nan 8.290 nan 0.000 0.520 161 S N -0.496 115.040 115.700 -0.273 0.000 2.461 161 S HA 0.032 4.503 4.470 0.001 0.000 0.228 161 S C 1.405 175.912 174.600 -0.155 0.000 1.005 161 S CA 1.303 59.365 58.200 -0.230 0.000 0.942 161 S CB -0.159 62.746 63.200 -0.491 0.000 0.776 161 S HN 1.522 nan 8.310 nan 0.000 0.514 162 N N 0.204 118.749 118.700 -0.258 0.000 2.925 162 N HA -0.107 4.634 4.740 0.001 0.000 0.244 162 N C -0.415 174.883 175.510 -0.354 0.000 1.000 162 N CA 1.407 54.340 53.050 -0.195 0.000 0.895 162 N CB -1.753 36.706 38.487 -0.048 0.000 1.119 162 N HN 0.881 nan 8.380 nan 0.000 0.569 163 W N -0.681 120.429 121.300 -0.316 0.000 2.719 163 W HA 0.716 5.376 4.660 0.001 0.000 0.352 163 W C 0.085 176.531 176.519 -0.122 0.000 1.085 163 W CA -0.593 56.561 57.345 -0.319 0.000 1.187 163 W CB 0.601 29.895 29.460 -0.276 0.000 1.417 163 W HN -0.034 nan 8.180 nan 0.000 0.557 164 E N 0.825 121.225 120.200 0.334 0.000 2.676 164 E HA 0.331 4.682 4.350 0.001 0.000 0.225 164 E C 0.465 177.329 176.600 0.441 0.000 0.944 164 E CA -0.019 56.502 56.400 0.202 0.000 1.156 164 E CB 1.637 31.348 29.700 0.018 0.000 1.117 164 E HN 0.630 nan 8.360 nan 0.000 0.523 165 G N 0.341 109.447 108.800 0.509 0.000 2.663 165 G HA2 0.659 4.620 3.960 0.001 0.000 0.299 165 G HA3 0.659 4.620 3.960 0.001 0.000 0.299 165 G C -1.851 173.180 174.900 0.218 0.000 1.372 165 G CA -0.693 44.607 45.100 0.334 0.000 0.781 165 G HN 0.047 nan 8.290 nan 0.000 0.491 166 I N -0.657 120.009 120.570 0.160 0.000 2.686 166 I HA 0.708 4.878 4.170 0.001 0.000 0.295 166 I C -1.783 174.459 176.117 0.209 0.000 1.114 166 I CA -1.202 60.156 61.300 0.096 0.000 1.038 166 I CB 2.246 40.383 38.000 0.228 0.000 1.238 166 I HN 0.479 nan 8.210 nan 0.000 0.420 167 L N 7.699 128.979 121.223 0.094 0.000 2.366 167 L HA 0.668 5.008 4.340 0.001 0.000 0.266 167 L C -0.111 176.768 176.870 0.015 0.000 1.010 167 L CA -0.106 54.773 54.840 0.064 0.000 0.879 167 L CB 1.014 42.964 42.059 -0.182 0.000 1.228 167 L HN 0.653 nan 8.230 nan 0.000 0.439 168 G N 4.693 113.566 108.800 0.123 0.000 2.356 168 G HA2 0.353 4.313 3.960 0.001 0.000 0.273 168 G HA3 0.353 4.313 3.960 0.001 0.000 0.273 168 G C 0.440 175.361 174.900 0.035 0.000 1.213 168 G CA -0.321 44.837 45.100 0.098 0.000 0.955 168 G HN 0.722 nan 8.290 nan 0.000 0.454 169 L N 2.034 123.238 121.223 -0.031 0.000 2.607 169 L HA 0.263 4.603 4.340 0.001 0.000 0.228 169 L C 1.893 178.771 176.870 0.013 0.000 1.123 169 L CA -0.139 54.643 54.840 -0.096 0.000 0.890 169 L CB -0.015 41.798 42.059 -0.409 0.000 1.103 169 L HN 0.598 nan 8.230 nan 0.000 0.468 170 A N -0.909 121.888 122.820 -0.037 0.000 2.251 170 A HA 0.386 4.706 4.320 0.001 0.000 0.278 170 A C -0.665 176.715 177.584 -0.339 0.000 1.206 170 A CA -0.132 51.697 52.037 -0.346 0.000 0.822 170 A CB 0.067 18.918 19.000 -0.248 0.000 1.187 170 A HN 0.091 nan 8.150 nan 0.000 0.504 171 Y N -1.550 118.615 120.300 -0.226 0.000 2.326 171 Y HA 0.415 4.966 4.550 0.001 0.000 0.324 171 Y C 1.735 177.613 175.900 -0.035 0.000 1.291 171 Y CA 0.297 58.348 58.100 -0.081 0.000 1.348 171 Y CB 0.753 39.176 38.460 -0.062 0.000 1.294 171 Y HN 0.710 nan 8.280 nan 0.000 0.525 172 A N 0.683 123.619 122.820 0.194 0.000 1.903 172 A HA -0.323 3.997 4.320 0.001 0.000 0.219 172 A C 1.991 179.627 177.584 0.087 0.000 1.191 172 A CA 2.229 54.335 52.037 0.115 0.000 0.638 172 A CB -1.010 18.054 19.000 0.108 0.000 0.823 172 A HN 0.967 nan 8.150 nan 0.000 0.451 173 E N 0.011 120.276 120.200 0.108 0.000 2.279 173 E HA -0.221 4.129 4.350 0.001 0.000 0.205 173 E C 1.373 178.020 176.600 0.078 0.000 1.028 173 E CA 1.743 58.201 56.400 0.097 0.000 0.830 173 E CB -0.336 29.444 29.700 0.134 0.000 0.736 173 E HN 0.838 nan 8.360 nan 0.000 0.478 174 I N -3.333 117.243 120.570 0.009 0.000 4.009 174 I HA 0.438 4.609 4.170 0.001 0.000 0.331 174 I C 0.386 176.455 176.117 -0.080 0.000 1.462 174 I CA -0.539 60.710 61.300 -0.085 0.000 1.117 174 I CB 0.249 38.038 38.000 -0.352 0.000 1.091 174 I HN -0.051 nan 8.210 nan 0.000 0.410 175 A N 2.511 125.318 122.820 -0.021 0.000 2.546 175 A HA 0.330 4.650 4.320 0.001 0.000 0.243 175 A C 0.205 177.782 177.584 -0.012 0.000 1.063 175 A CA 0.090 52.129 52.037 0.002 0.000 0.757 175 A CB 0.132 19.159 19.000 0.044 0.000 0.991 175 A HN 0.350 nan 8.150 nan 0.000 0.503 176 R N 2.937 123.415 120.500 -0.037 0.000 2.404 176 R HA 0.345 4.685 4.340 0.001 0.000 0.291 176 R C -2.164 174.142 176.300 0.010 0.000 1.025 176 R CA -2.468 53.604 56.100 -0.047 0.000 0.991 176 R CB 0.346 30.555 30.300 -0.152 0.000 1.053 176 R HN 0.439 nan 8.270 nan 0.000 0.479 177 P HA -0.032 nan 4.420 nan 0.000 0.224 177 P C -0.678 176.631 177.300 0.014 0.000 1.157 177 P CA 0.867 63.976 63.100 0.015 0.000 0.799 177 P CB 0.422 32.139 31.700 0.029 0.000 0.809 178 D N -3.210 117.203 120.400 0.023 0.000 2.768 178 D HA 0.066 4.707 4.640 0.001 0.000 0.327 178 D C -0.385 175.934 176.300 0.031 0.000 1.302 178 D CA -0.701 53.313 54.000 0.023 0.000 0.897 178 D CB -0.376 40.438 40.800 0.023 0.000 1.420 178 D HN -0.254 nan 8.370 nan 0.000 0.494 179 D N -0.674 119.746 120.400 0.032 0.000 2.358 179 D HA -0.067 4.573 4.640 0.001 0.000 0.241 179 D C 0.906 177.231 176.300 0.042 0.000 1.094 179 D CA 0.627 54.652 54.000 0.041 0.000 0.907 179 D CB -0.369 40.455 40.800 0.039 0.000 0.893 179 D HN 0.307 nan 8.370 nan 0.000 0.528 180 S N -0.801 114.922 115.700 0.039 0.000 2.505 180 S HA 0.076 4.547 4.470 0.001 0.000 0.216 180 S C 0.797 175.424 174.600 0.045 0.000 1.018 180 S CA -0.620 57.602 58.200 0.037 0.000 0.911 180 S CB -0.267 62.950 63.200 0.029 0.000 0.818 180 S HN 0.124 nan 8.310 nan 0.000 0.497 181 L N 3.751 125.006 121.223 0.054 0.000 2.600 181 L HA 0.280 4.620 4.340 0.001 0.000 0.278 181 L C 0.350 177.267 176.870 0.078 0.000 1.139 181 L CA 0.302 55.184 54.840 0.070 0.000 0.933 181 L CB -0.498 41.610 42.059 0.081 0.000 1.266 181 L HN 0.306 nan 8.230 nan 0.000 0.471 182 E N 6.479 126.721 120.200 0.071 0.000 2.415 182 E HA 0.101 4.451 4.350 0.001 0.000 0.263 182 E C -2.114 174.545 176.600 0.098 0.000 0.995 182 E CA -1.549 54.893 56.400 0.070 0.000 0.915 182 E CB 0.618 30.343 29.700 0.042 0.000 0.951 182 E HN 0.433 nan 8.360 nan 0.000 0.449 183 P HA -0.027 nan 4.420 nan 0.000 0.274 183 P C 0.169 177.548 177.300 0.132 0.000 1.237 183 P CA -0.184 63.004 63.100 0.146 0.000 0.793 183 P CB 0.418 32.196 31.700 0.131 0.000 0.977 184 F N 1.675 121.652 119.950 0.045 0.000 2.063 184 F HA -0.283 4.244 4.527 0.001 0.000 0.298 184 F C 1.964 177.738 175.800 -0.042 0.000 1.105 184 F CA 1.763 59.733 58.000 -0.050 0.000 1.215 184 F CB -0.764 38.100 39.000 -0.227 0.000 0.972 184 F HN 0.227 nan 8.300 nan 0.000 0.483 185 F N 1.099 120.987 119.950 -0.103 0.000 2.325 185 F HA -0.103 4.424 4.527 0.001 0.000 0.299 185 F C 1.902 177.599 175.800 -0.171 0.000 1.090 185 F CA 1.840 59.737 58.000 -0.172 0.000 1.392 185 F CB -0.535 38.456 39.000 -0.015 0.000 1.053 185 F HN 0.012 nan 8.300 nan 0.000 0.521 186 D N -0.887 119.521 120.400 0.014 0.000 2.144 186 D HA -0.144 4.496 4.640 0.001 0.000 0.200 186 D C 2.378 178.574 176.300 -0.174 0.000 0.978 186 D CA 1.434 55.421 54.000 -0.021 0.000 0.833 186 D CB -0.321 40.513 40.800 0.058 0.000 0.961 186 D HN 0.127 nan 8.370 nan 0.000 0.470 187 S N 0.477 116.033 115.700 -0.241 0.000 2.359 187 S HA -0.161 4.309 4.470 0.001 0.000 0.224 187 S C 1.806 176.170 174.600 -0.395 0.000 1.035 187 S CA 0.601 58.632 58.200 -0.282 0.000 1.018 187 S CB -0.404 62.621 63.200 -0.292 0.000 0.876 187 S HN 0.197 nan 8.310 nan 0.000 0.448 188 L N 1.933 122.763 121.223 -0.655 0.000 2.012 188 L HA -0.065 4.275 4.340 0.001 0.000 0.210 188 L C 2.193 178.773 176.870 -0.484 0.000 1.073 188 L CA 1.663 56.106 54.840 -0.662 0.000 0.748 188 L CB -0.732 40.762 42.059 -0.941 0.000 0.891 188 L HN 0.150 nan 8.230 nan 0.000 0.431 189 V N -0.547 119.066 119.914 -0.502 0.000 2.358 189 V HA -0.261 3.860 4.120 0.001 0.000 0.246 189 V C 2.627 178.602 176.094 -0.198 0.000 1.047 189 V CA 1.932 64.045 62.300 -0.311 0.000 1.035 189 V CB -0.581 31.120 31.823 -0.202 0.000 0.658 189 V HN 0.443 nan 8.190 nan 0.000 0.452 190 K N -0.491 119.799 120.400 -0.182 0.000 2.097 190 K HA -0.161 4.159 4.320 0.001 0.000 0.205 190 K C 2.143 178.648 176.600 -0.159 0.000 1.050 190 K CA 1.407 57.615 56.287 -0.131 0.000 0.938 190 K CB -0.073 32.369 32.500 -0.096 0.000 0.718 190 K HN 0.487 nan 8.250 nan 0.000 0.442 191 Q N -0.340 119.347 119.800 -0.189 0.000 2.392 191 Q HA -0.001 4.340 4.340 0.001 0.000 0.203 191 Q C 0.370 176.248 176.000 -0.204 0.000 0.917 191 Q CA 0.528 56.227 55.803 -0.173 0.000 0.939 191 Q CB 0.947 29.592 28.738 -0.156 0.000 1.063 191 Q HN 0.320 nan 8.270 nan 0.000 0.516 192 T N -4.658 109.751 114.554 -0.242 0.000 2.654 192 T HA 0.249 4.600 4.350 0.001 0.000 0.289 192 T C -0.115 174.396 174.700 -0.314 0.000 1.062 192 T CA -0.715 61.235 62.100 -0.250 0.000 1.041 192 T CB 0.790 69.569 68.868 -0.149 0.000 1.417 192 T HN 0.057 nan 8.240 nan 0.000 0.510 193 H N -1.015 118.036 119.070 -0.031 0.000 2.549 193 H HA 0.496 5.052 4.556 0.000 0.000 0.279 193 H C 0.234 175.566 175.328 0.007 0.000 1.018 193 H CA -0.289 55.754 56.048 -0.009 0.000 1.175 193 H CB 0.277 30.042 29.762 0.005 0.000 1.485 193 H HN 0.267 nan 8.280 nan 0.000 0.543 194 V N 3.753 123.700 119.914 0.055 0.000 2.557 194 V HA -0.024 4.096 4.120 0.001 0.000 0.301 194 V C -1.721 174.419 176.094 0.078 0.000 1.026 194 V CA -1.138 61.198 62.300 0.061 0.000 1.137 194 V CB 0.317 32.124 31.823 -0.027 0.000 0.917 194 V HN 0.222 nan 8.190 nan 0.000 0.484 195 P HA 0.101 nan 4.420 nan 0.000 0.272 195 P C -0.172 177.256 177.300 0.213 0.000 1.240 195 P CA -0.419 62.774 63.100 0.155 0.000 0.791 195 P CB 0.377 32.176 31.700 0.164 0.000 0.978 196 N N 1.286 120.117 118.700 0.218 0.000 3.324 196 N HA 0.261 5.001 4.740 0.001 0.000 0.302 196 N C -0.926 174.779 175.510 0.325 0.000 1.360 196 N CA -0.273 52.983 53.050 0.342 0.000 1.190 196 N CB -1.195 37.440 38.487 0.246 0.000 1.462 196 N HN 0.361 nan 8.380 nan 0.000 0.532 197 L N -1.520 119.914 121.223 0.352 0.000 2.710 197 L HA 0.768 5.108 4.340 0.001 0.000 0.260 197 L C -1.569 175.393 176.870 0.153 0.000 0.993 197 L CA -1.163 53.740 54.840 0.105 0.000 0.877 197 L CB 1.347 43.406 42.059 -0.001 0.000 1.461 197 L HN -0.007 nan 8.230 nan 0.000 0.413 198 F N -0.191 119.672 119.950 -0.145 0.000 2.650 198 F HA 0.963 5.491 4.527 0.001 0.000 0.320 198 F C -0.740 174.989 175.800 -0.119 0.000 1.091 198 F CA -0.523 57.393 58.000 -0.141 0.000 0.962 198 F CB 1.637 40.485 39.000 -0.254 0.000 1.363 198 F HN 0.693 nan 8.300 nan 0.000 0.482 199 S N 1.043 116.778 115.700 0.058 0.000 2.549 199 S HA 0.824 5.295 4.470 0.001 0.000 0.280 199 S C -1.548 173.135 174.600 0.138 0.000 1.109 199 S CA -0.807 57.344 58.200 -0.082 0.000 0.905 199 S CB 1.790 64.806 63.200 -0.307 0.000 1.081 199 S HN 0.833 nan 8.310 nan 0.000 0.477 200 L N 1.891 123.179 121.223 0.108 0.000 2.362 200 L HA 0.586 4.927 4.340 0.001 0.000 0.275 200 L C -0.381 176.593 176.870 0.173 0.000 0.998 200 L CA -0.427 54.498 54.840 0.141 0.000 0.820 200 L CB 2.062 44.190 42.059 0.113 0.000 1.270 200 L HN 0.780 nan 8.230 nan 0.000 0.415 201 Q N 4.528 124.419 119.800 0.152 0.000 2.357 201 Q HA 0.493 4.834 4.340 0.001 0.000 0.266 201 Q C -1.662 174.303 176.000 -0.058 0.000 1.021 201 Q CA -0.589 55.279 55.803 0.108 0.000 0.784 201 Q CB 1.418 30.202 28.738 0.075 0.000 1.243 201 Q HN 0.611 nan 8.270 nan 0.000 0.465 202 L N 3.834 124.966 121.223 -0.152 0.000 2.257 202 L HA 0.456 4.797 4.340 0.001 0.000 0.290 202 L C -0.597 176.192 176.870 -0.135 0.000 1.044 202 L CA -0.858 53.742 54.840 -0.401 0.000 0.810 202 L CB 1.107 42.734 42.059 -0.719 0.000 1.193 202 L HN 0.687 nan 8.230 nan 0.000 0.425 203 c N 3.354 121.971 118.600 0.029 0.000 2.265 203 c HA 0.536 5.106 4.570 0.001 0.000 0.332 203 c C 1.268 175.481 174.090 0.206 0.000 1.248 203 c CA -0.796 55.597 56.329 0.106 0.000 1.727 203 c CB 0.164 42.719 42.510 0.075 0.000 2.348 203 c HN 0.955 nan 8.230 nan 0.000 0.519 204 G N 2.080 110.966 108.800 0.144 0.000 2.611 204 G HA2 0.538 4.498 3.960 0.001 0.000 0.273 204 G HA3 0.538 4.498 3.960 0.001 0.000 0.273 204 G C 0.187 175.135 174.900 0.080 0.000 1.305 204 G CA 0.089 45.272 45.100 0.138 0.000 1.010 204 G HN 1.073 nan 8.290 nan 0.000 0.509 218 V N 2.315 122.170 119.914 -0.098 0.000 2.994 218 V HA 1.133 5.253 4.120 0.001 0.000 0.318 218 V C 0.573 176.625 176.094 -0.070 0.000 1.085 218 V CA 0.149 62.394 62.300 -0.093 0.000 0.998 218 V CB 1.376 33.070 31.823 -0.216 0.000 1.063 218 V HN 1.085 nan 8.190 nan 0.000 0.447 219 G N -0.773 108.060 108.800 0.055 0.000 2.827 219 G HA2 0.957 4.917 3.960 0.001 0.000 0.296 219 G HA3 0.957 4.917 3.960 0.001 0.000 0.296 219 G C -0.349 174.636 174.900 0.142 0.000 1.362 219 G CA -0.238 44.890 45.100 0.047 0.000 0.809 219 G HN 1.948 nan 8.290 nan 0.000 0.522 220 G N -1.737 107.098 108.800 0.058 0.000 2.341 220 G HA2 0.537 4.497 3.960 0.001 0.000 0.293 220 G HA3 0.537 4.497 3.960 0.001 0.000 0.293 220 G C -1.308 173.594 174.900 0.005 0.000 1.298 220 G CA 0.147 45.265 45.100 0.030 0.000 0.868 220 G HN 1.291 nan 8.290 nan 0.000 0.540 221 S N -0.281 115.420 115.700 0.002 0.000 2.532 221 S HA 0.669 5.140 4.470 0.001 0.000 0.299 221 S C -0.366 174.258 174.600 0.039 0.000 1.105 221 S CA -0.480 57.732 58.200 0.019 0.000 1.018 221 S CB 1.668 64.878 63.200 0.018 0.000 1.021 221 S HN 0.773 nan 8.310 nan 0.000 0.483 222 M N 4.892 124.515 119.600 0.038 0.000 2.036 222 M HA 0.447 4.928 4.480 0.001 0.000 0.337 222 M C -1.491 174.851 176.300 0.071 0.000 1.012 222 M CA -0.668 54.662 55.300 0.049 0.000 0.962 222 M CB 0.096 32.688 32.600 -0.013 0.000 1.423 222 M HN 0.451 nan 8.290 nan 0.000 0.405 223 I N 6.600 127.221 120.570 0.085 0.000 2.322 223 I HA 0.218 4.388 4.170 0.001 0.000 0.292 223 I C -0.207 175.930 176.117 0.034 0.000 1.060 223 I CA -0.120 61.185 61.300 0.008 0.000 1.309 223 I CB -0.059 37.883 38.000 -0.096 0.000 1.415 223 I HN 0.697 nan 8.210 nan 0.000 0.492 224 I N 5.400 126.018 120.570 0.080 0.000 2.312 224 I HA 0.435 4.605 4.170 0.001 0.000 0.290 224 I C 1.076 177.297 176.117 0.174 0.000 1.008 224 I CA 0.085 61.514 61.300 0.215 0.000 1.226 224 I CB 1.301 39.437 38.000 0.226 0.000 1.371 224 I HN 0.858 nan 8.210 nan 0.000 0.468 225 G N 3.823 112.754 108.800 0.218 0.000 2.179 225 G HA2 -0.039 3.921 3.960 0.001 0.000 0.220 225 G HA3 -0.039 3.921 3.960 0.001 0.000 0.220 225 G C 0.201 175.138 174.900 0.063 0.000 0.990 225 G CA -0.298 44.919 45.100 0.195 0.000 0.646 225 G HN 1.169 nan 8.290 nan 0.000 0.517 226 G N -1.177 107.493 108.800 -0.218 0.000 2.341 226 G HA2 0.591 4.552 3.960 0.001 0.000 0.299 226 G HA3 0.591 4.552 3.960 0.001 0.000 0.299 226 G C -1.621 173.031 174.900 -0.412 0.000 1.274 226 G CA -0.330 44.546 45.100 -0.374 0.000 0.853 226 G HN 0.784 nan 8.290 nan 0.000 0.493 227 I N 0.860 121.278 120.570 -0.253 0.000 2.509 227 I HA 0.370 4.540 4.170 0.001 0.000 0.293 227 I C -1.347 174.807 176.117 0.061 0.000 1.020 227 I CA -0.697 60.573 61.300 -0.050 0.000 1.088 227 I CB 2.326 40.309 38.000 -0.028 0.000 1.267 227 I HN 0.366 nan 8.210 nan 0.000 0.430 228 D N 5.009 125.502 120.400 0.154 0.000 2.381 228 D HA 0.220 4.860 4.640 0.001 0.000 0.235 228 D C 0.756 177.091 176.300 0.059 0.000 1.068 228 D CA -0.303 53.793 54.000 0.161 0.000 0.832 228 D CB 1.085 41.951 40.800 0.109 0.000 1.101 228 D HN 0.552 nan 8.370 nan 0.000 0.515 229 H N 1.654 120.800 119.070 0.126 0.000 2.495 229 H HA -0.096 4.460 4.556 0.000 0.000 0.287 229 H C 1.925 177.085 175.328 -0.281 0.000 1.033 229 H CA 1.105 57.092 56.048 -0.101 0.000 1.307 229 H CB 0.402 30.130 29.762 -0.056 0.000 1.401 229 H HN 0.414 nan 8.280 nan 0.000 0.555 230 S N 0.847 116.516 115.700 -0.051 0.000 2.469 230 S HA -0.051 4.420 4.470 0.001 0.000 0.238 230 S C 1.867 176.369 174.600 -0.164 0.000 0.998 230 S CA 0.470 58.611 58.200 -0.099 0.000 0.957 230 S CB -0.481 62.698 63.200 -0.035 0.000 0.764 230 S HN 0.320 nan 8.310 nan 0.000 0.514 231 L N 0.145 121.219 121.223 -0.249 0.000 2.592 231 L HA 0.349 4.689 4.340 0.001 0.000 0.227 231 L C 0.394 177.142 176.870 -0.204 0.000 1.127 231 L CA -0.312 54.331 54.840 -0.329 0.000 0.884 231 L CB -0.253 41.386 42.059 -0.700 0.000 1.065 231 L HN 0.597 nan 8.230 nan 0.000 0.457 232 Y N -2.514 117.655 120.300 -0.219 0.000 2.705 232 Y HA 0.686 5.237 4.550 0.001 0.000 0.332 232 Y C -0.503 175.408 175.900 0.018 0.000 1.221 232 Y CA -1.527 56.543 58.100 -0.050 0.000 1.059 232 Y CB 0.909 39.413 38.460 0.073 0.000 1.298 232 Y HN -0.115 nan 8.280 nan 0.000 0.459 233 T N -1.004 113.669 114.554 0.199 0.000 2.916 233 T HA 0.802 5.152 4.350 0.001 0.000 0.292 233 T C 0.256 175.115 174.700 0.266 0.000 1.055 233 T CA -0.274 61.885 62.100 0.098 0.000 1.009 233 T CB 1.112 70.015 68.868 0.058 0.000 1.118 233 T HN 2.392 nan 8.240 nan 0.000 0.497 234 G N 1.408 110.320 108.800 0.187 0.000 2.632 234 G HA2 -0.005 3.955 3.960 0.001 0.000 0.224 234 G HA3 -0.005 3.955 3.960 0.001 0.000 0.224 234 G C -0.318 174.740 174.900 0.264 0.000 1.341 234 G CA -0.375 44.846 45.100 0.202 0.000 0.880 234 G HN 1.254 nan 8.290 nan 0.000 0.566 235 S N -0.339 115.477 115.700 0.192 0.000 2.578 235 S HA 0.625 5.095 4.470 0.001 0.000 0.283 235 S C 0.664 175.237 174.600 -0.045 0.000 1.195 235 S CA -0.581 57.646 58.200 0.044 0.000 1.050 235 S CB 1.334 64.439 63.200 -0.158 0.000 1.012 235 S HN 0.661 nan 8.310 nan 0.000 0.511 236 L N 2.220 123.300 121.223 -0.239 0.000 2.453 236 L HA 0.192 4.532 4.340 0.001 0.000 0.272 236 L C -0.773 175.673 176.870 -0.706 0.000 1.182 236 L CA 0.297 54.838 54.840 -0.499 0.000 0.858 236 L CB 0.194 41.868 42.059 -0.641 0.000 1.120 236 L HN 0.632 nan 8.230 nan 0.000 0.474 237 W N 2.380 123.229 121.300 -0.751 0.000 2.761 237 W HA 0.512 5.172 4.660 -0.000 0.000 0.340 237 W C -0.807 175.113 176.519 -0.997 0.000 1.072 237 W CA -0.298 56.484 57.345 -0.939 0.000 1.215 237 W CB 1.210 29.773 29.460 -1.496 0.000 1.420 237 W HN 0.130 nan 8.180 nan 0.000 0.519 238 Y N 1.002 121.157 120.300 -0.241 0.000 2.446 238 Y HA 0.579 5.129 4.550 0.000 0.000 0.345 238 Y C 0.235 176.309 175.900 0.290 0.000 0.984 238 Y CA -0.981 57.124 58.100 0.007 0.000 1.058 238 Y CB 2.569 41.001 38.460 -0.047 0.000 1.220 238 Y HN 0.153 nan 8.280 nan 0.000 0.455 239 T N 4.924 119.777 114.554 0.498 0.000 2.861 239 T HA 0.515 4.865 4.350 0.001 0.000 0.287 239 T C -2.923 171.938 174.700 0.268 0.000 1.003 239 T CA -2.483 59.866 62.100 0.414 0.000 0.977 239 T CB 1.155 70.239 68.868 0.360 0.000 0.996 239 T HN 0.208 nan 8.240 nan 0.000 0.448 240 P HA 0.242 nan 4.420 nan 0.000 0.268 240 P C -0.419 176.977 177.300 0.160 0.000 1.205 240 P CA -0.167 63.024 63.100 0.151 0.000 0.771 240 P CB 0.282 32.055 31.700 0.121 0.000 0.858 241 I N 3.587 124.253 120.570 0.160 0.000 2.505 241 I HA 0.075 4.245 4.170 0.001 0.000 0.287 241 I C 2.013 178.226 176.117 0.160 0.000 1.104 241 I CA 0.125 61.544 61.300 0.199 0.000 1.387 241 I CB 0.387 38.537 38.000 0.249 0.000 1.404 241 I HN 0.441 nan 8.210 nan 0.000 0.528 242 R N 5.661 126.271 120.500 0.182 0.000 2.096 242 R HA 0.024 4.364 4.340 0.001 0.000 0.235 242 R C 0.708 177.073 176.300 0.108 0.000 1.127 242 R CA 1.228 57.414 56.100 0.143 0.000 0.968 242 R CB 0.287 30.691 30.300 0.172 0.000 0.861 242 R HN 0.602 nan 8.270 nan 0.000 0.440 243 R N 0.072 120.671 120.500 0.164 0.000 2.561 243 R HA 0.085 4.426 4.340 0.001 0.000 0.266 243 R C -1.584 174.795 176.300 0.132 0.000 1.091 243 R CA -0.448 55.694 56.100 0.070 0.000 0.927 243 R CB 1.512 31.784 30.300 -0.047 0.000 1.240 243 R HN 0.062 nan 8.270 nan 0.000 0.449 244 E N 5.107 125.210 120.200 -0.162 0.000 1.775 244 E HA 0.047 4.398 4.350 0.001 0.000 0.266 244 E C -0.124 176.367 176.600 -0.182 0.000 1.191 244 E CA 0.076 56.089 56.400 -0.646 0.000 1.048 244 E CB 0.187 29.201 29.700 -1.143 0.000 1.081 244 E HN 0.466 nan 8.360 nan 0.000 0.434 245 W N 1.581 122.797 121.300 -0.140 0.000 4.502 245 W HA 0.162 4.823 4.660 0.001 0.000 0.167 245 W C -0.278 176.207 176.519 -0.055 0.000 3.449 245 W CA -0.368 56.952 57.345 -0.041 0.000 1.214 245 W CB -0.640 28.796 29.460 -0.039 0.000 2.088 245 W HN 0.044 nan 8.180 nan 0.000 0.386 246 Y N 1.030 120.985 120.300 -0.576 0.000 2.279 246 Y HA 0.176 4.726 4.550 0.000 0.000 0.350 246 Y C 0.039 175.866 175.900 -0.122 0.000 1.288 246 Y CA 0.070 57.921 58.100 -0.415 0.000 1.547 246 Y CB -0.114 37.999 38.460 -0.579 0.000 1.381 246 Y HN -0.156 nan 8.280 nan 0.000 0.630 247 Y N 1.028 121.524 120.300 0.327 0.000 2.594 247 Y HA 0.113 4.663 4.550 0.000 0.000 0.344 247 Y C 0.362 176.418 175.900 0.259 0.000 1.185 247 Y CA -0.404 57.910 58.100 0.355 0.000 1.565 247 Y CB -0.398 38.296 38.460 0.390 0.000 1.415 247 Y HN 0.413 nan 8.280 nan 0.000 0.488 248 E N 2.930 123.358 120.200 0.380 0.000 2.227 248 E HA 0.548 4.899 4.350 0.001 0.000 0.282 248 E C -0.884 175.875 176.600 0.265 0.000 1.015 248 E CA -0.648 55.938 56.400 0.310 0.000 0.823 248 E CB 0.981 30.957 29.700 0.459 0.000 1.081 248 E HN 0.433 nan 8.360 nan 0.000 0.396 249 V N 1.469 121.502 119.914 0.198 0.000 3.158 249 V HA 0.628 4.748 4.120 0.001 0.000 0.311 249 V C -0.561 175.602 176.094 0.116 0.000 1.181 249 V CA -0.971 61.422 62.300 0.154 0.000 1.054 249 V CB 1.725 33.628 31.823 0.132 0.000 1.085 249 V HN 0.616 nan 8.190 nan 0.000 0.446 250 I N 1.929 122.548 120.570 0.081 0.000 2.382 250 I HA 0.473 4.643 4.170 0.001 0.000 0.286 250 I C -0.629 175.496 176.117 0.012 0.000 1.002 250 I CA -0.435 60.906 61.300 0.068 0.000 1.135 250 I CB 1.698 39.744 38.000 0.076 0.000 1.288 250 I HN 0.508 nan 8.210 nan 0.000 0.448 251 I N 6.861 127.446 120.570 0.025 0.000 2.342 251 I HA 0.112 4.283 4.170 0.001 0.000 0.291 251 I C 1.117 177.266 176.117 0.055 0.000 1.010 251 I CA -0.186 61.095 61.300 -0.032 0.000 1.308 251 I CB 1.526 39.496 38.000 -0.051 0.000 1.400 251 I HN 0.492 nan 8.210 nan 0.000 0.488 252 V N 2.631 122.543 119.914 -0.004 0.000 3.635 252 V HA 0.447 4.567 4.120 0.001 0.000 0.266 252 V C 0.531 176.657 176.094 0.054 0.000 1.316 252 V CA 0.223 62.557 62.300 0.057 0.000 1.060 252 V CB -0.006 31.820 31.823 0.005 0.000 0.820 252 V HN 0.690 nan 8.190 nan 0.000 0.447 253 R N -0.030 120.418 120.500 -0.087 0.000 2.643 253 R HA 0.737 5.077 4.340 0.001 0.000 0.269 253 R C -1.723 174.374 176.300 -0.339 0.000 1.037 253 R CA -0.369 55.612 56.100 -0.197 0.000 0.894 253 R CB 2.355 32.352 30.300 -0.505 0.000 1.238 253 R HN 0.107 nan 8.270 nan 0.000 0.459 254 V N 1.813 121.434 119.914 -0.488 0.000 2.604 254 V HA 0.496 4.616 4.120 0.001 0.000 0.305 254 V C -0.170 175.822 176.094 -0.170 0.000 1.043 254 V CA -0.781 61.279 62.300 -0.400 0.000 0.888 254 V CB 2.286 33.701 31.823 -0.680 0.000 0.995 254 V HN 0.600 nan 8.190 nan 0.000 0.429 255 E N 3.889 124.046 120.200 -0.072 0.000 2.222 255 E HA 0.686 5.037 4.350 0.001 0.000 0.267 255 E C -1.428 175.151 176.600 -0.035 0.000 0.884 255 E CA -0.651 55.731 56.400 -0.029 0.000 0.764 255 E CB 3.002 32.728 29.700 0.044 0.000 1.169 255 E HN 0.517 nan 8.360 nan 0.000 0.413 256 I N 2.670 123.228 120.570 -0.021 0.000 2.498 256 I HA 0.202 4.372 4.170 0.001 0.000 0.290 256 I C 0.084 176.214 176.117 0.022 0.000 1.032 256 I CA -0.477 60.823 61.300 0.000 0.000 1.073 256 I CB 1.578 39.571 38.000 -0.012 0.000 1.251 256 I HN 0.544 nan 8.210 nan 0.000 0.426 257 N N 4.305 123.034 118.700 0.049 0.000 2.741 257 N HA -0.191 4.549 4.740 0.001 0.000 0.251 257 N C 0.822 176.353 175.510 0.035 0.000 1.112 257 N CA 1.503 54.585 53.050 0.053 0.000 0.750 257 N CB -0.768 37.748 38.487 0.048 0.000 1.119 257 N HN 1.164 nan 8.380 nan 0.000 0.561 258 G N -1.873 106.944 108.800 0.029 0.000 2.184 258 G HA2 -0.328 3.633 3.960 0.001 0.000 0.264 258 G HA3 -0.328 3.633 3.960 0.001 0.000 0.264 258 G C -0.320 174.586 174.900 0.009 0.000 0.975 258 G CA 0.691 45.806 45.100 0.023 0.000 0.642 258 G HN 0.542 nan 8.290 nan 0.000 0.536 259 Q N 0.647 120.449 119.800 0.003 0.000 2.271 259 Q HA 0.336 4.676 4.340 0.001 0.000 0.258 259 Q C -0.954 175.033 176.000 -0.022 0.000 0.936 259 Q CA -0.656 55.141 55.803 -0.009 0.000 0.909 259 Q CB 1.927 30.662 28.738 -0.006 0.000 1.253 259 Q HN 0.370 nan 8.270 nan 0.000 0.440 260 D N 2.765 123.143 120.400 -0.036 0.000 2.348 260 D HA 0.029 4.670 4.640 0.001 0.000 0.253 260 D C 0.596 176.886 176.300 -0.017 0.000 1.161 260 D CA -0.310 53.659 54.000 -0.050 0.000 0.876 260 D CB 1.097 41.849 40.800 -0.080 0.000 1.160 260 D HN 0.310 nan 8.370 nan 0.000 0.459 261 L N 3.727 124.955 121.223 0.007 0.000 2.549 261 L HA -0.052 4.289 4.340 0.001 0.000 0.229 261 L C 1.539 178.445 176.870 0.060 0.000 1.158 261 L CA 0.817 55.683 54.840 0.043 0.000 0.842 261 L CB -0.880 41.235 42.059 0.094 0.000 0.952 261 L HN 0.624 nan 8.230 nan 0.000 0.452 262 K N -1.551 118.882 120.400 0.055 0.000 3.209 262 K HA -0.227 4.093 4.320 0.001 0.000 0.289 262 K C 0.111 176.713 176.600 0.003 0.000 1.191 262 K CA 0.691 56.990 56.287 0.020 0.000 0.851 262 K CB -1.557 30.940 32.500 -0.005 0.000 1.242 262 K HN 0.344 nan 8.250 nan 0.000 0.480 263 M N 0.617 120.228 119.600 0.019 0.000 2.291 263 M HA 0.122 4.602 4.480 0.001 0.000 0.324 263 M C 0.504 176.678 176.300 -0.211 0.000 1.148 263 M CA -0.660 54.565 55.300 -0.127 0.000 1.104 263 M CB 0.420 32.886 32.600 -0.224 0.000 1.483 263 M HN -0.043 nan 8.290 nan 0.000 0.467 264 D N 1.422 121.696 120.400 -0.210 0.000 2.662 264 D HA -0.081 4.560 4.640 0.001 0.000 0.233 264 D C 1.152 177.215 176.300 -0.396 0.000 1.129 264 D CA -0.063 53.805 54.000 -0.219 0.000 0.851 264 D CB 0.744 41.442 40.800 -0.170 0.000 1.152 264 D HN 0.801 nan 8.370 nan 0.000 0.507 265 c N 4.283 122.724 118.600 -0.265 0.000 2.411 265 c HA -0.081 4.489 4.570 0.001 0.000 0.279 265 c C 2.252 176.215 174.090 -0.212 0.000 1.288 265 c CA 0.224 56.391 56.329 -0.269 0.000 1.764 265 c CB -0.603 41.941 42.510 0.057 0.000 1.974 265 c HN 0.670 nan 8.230 nan 0.000 0.498 266 K N 0.840 121.175 120.400 -0.108 0.000 2.107 266 K HA -0.199 4.121 4.320 0.001 0.000 0.211 266 K C 2.112 178.706 176.600 -0.010 0.000 1.049 266 K CA 2.198 58.490 56.287 0.009 0.000 0.927 266 K CB -0.282 32.251 32.500 0.055 0.000 0.714 266 K HN 0.585 nan 8.250 nan 0.000 0.452 267 E N -0.002 120.085 120.200 -0.189 0.000 2.209 267 E HA -0.189 4.162 4.350 0.001 0.000 0.196 267 E C 1.791 178.351 176.600 -0.067 0.000 0.993 267 E CA 1.237 57.527 56.400 -0.183 0.000 0.819 267 E CB -0.237 29.279 29.700 -0.306 0.000 0.745 267 E HN 0.483 nan 8.360 nan 0.000 0.477 268 Y N 0.464 120.794 120.300 0.051 0.000 2.571 268 Y HA 0.024 4.574 4.550 0.000 0.000 0.294 268 Y C 1.166 177.097 175.900 0.051 0.000 1.141 268 Y CA 0.449 58.572 58.100 0.038 0.000 1.308 268 Y CB -0.005 38.459 38.460 0.007 0.000 1.002 268 Y HN 0.017 nan 8.280 nan 0.000 0.551 269 N N -1.232 117.587 118.700 0.200 0.000 2.451 269 N HA -0.000 4.740 4.740 0.001 0.000 0.271 269 N C -1.254 174.348 175.510 0.154 0.000 1.410 269 N CA -0.131 53.019 53.050 0.166 0.000 0.884 269 N CB 0.262 38.856 38.487 0.179 0.000 1.332 269 N HN 0.202 nan 8.380 nan 0.000 0.498 270 Y N 2.560 122.833 120.300 -0.044 0.000 2.369 270 Y HA 0.215 4.765 4.550 0.001 0.000 0.337 270 Y C 0.405 176.186 175.900 -0.198 0.000 0.961 270 Y CA -1.040 56.918 58.100 -0.237 0.000 1.186 270 Y CB 0.668 38.952 38.460 -0.293 0.000 1.139 270 Y HN -0.017 nan 8.280 nan 0.000 0.494 271 D N 3.890 123.844 120.400 -0.743 0.000 2.325 271 D HA 0.101 4.741 4.640 0.001 0.000 0.225 271 D C -0.594 175.697 176.300 -0.015 0.000 1.096 271 D CA 0.080 53.776 54.000 -0.506 0.000 0.844 271 D CB -0.047 40.455 40.800 -0.495 0.000 0.925 271 D HN 0.600 nan 8.370 nan 0.000 0.513 272 K N -2.043 118.345 120.400 -0.019 0.000 2.740 272 K HA 0.400 4.720 4.320 0.001 0.000 0.279 272 K C -1.937 174.654 176.600 -0.014 0.000 1.038 272 K CA -0.697 55.619 56.287 0.049 0.000 0.887 272 K CB 0.731 33.256 32.500 0.041 0.000 1.411 272 K HN -0.175 nan 8.250 nan 0.000 0.381 273 S N 2.423 118.141 115.700 0.031 0.000 2.532 273 S HA 0.729 5.199 4.470 0.001 0.000 0.299 273 S C -0.525 174.087 174.600 0.021 0.000 1.105 273 S CA -0.791 57.419 58.200 0.016 0.000 1.018 273 S CB 0.613 63.844 63.200 0.052 0.000 1.021 273 S HN 0.587 nan 8.310 nan 0.000 0.483 274 I N -0.837 119.730 120.570 -0.005 0.000 3.074 274 I HA 0.808 4.978 4.170 0.001 0.000 0.310 274 I C -1.436 174.750 176.117 0.115 0.000 1.153 274 I CA -1.279 60.055 61.300 0.056 0.000 0.993 274 I CB 1.926 39.894 38.000 -0.053 0.000 1.237 274 I HN 0.268 nan 8.210 nan 0.000 0.443 275 V N 2.360 122.403 119.914 0.215 0.000 2.357 275 V HA 0.464 4.584 4.120 0.001 0.000 0.284 275 V C -1.163 175.091 176.094 0.266 0.000 1.018 275 V CA 0.052 62.487 62.300 0.224 0.000 0.841 275 V CB 1.083 33.026 31.823 0.200 0.000 0.991 275 V HN 0.764 nan 8.190 nan 0.000 0.437 276 D N 2.719 123.231 120.400 0.187 0.000 2.402 276 D HA 0.235 4.876 4.640 0.001 0.000 0.252 276 D C 1.020 177.383 176.300 0.105 0.000 1.294 276 D CA -0.077 54.018 54.000 0.158 0.000 0.948 276 D CB 1.973 42.846 40.800 0.122 0.000 1.202 276 D HN 0.450 nan 8.370 nan 0.000 0.561 277 S N 1.329 117.075 115.700 0.077 0.000 2.507 277 S HA 0.012 4.482 4.470 0.001 0.000 0.235 277 S C 1.756 176.368 174.600 0.020 0.000 0.988 277 S CA 0.608 58.823 58.200 0.024 0.000 0.944 277 S CB 0.112 63.290 63.200 -0.037 0.000 0.762 277 S HN 0.414 nan 8.310 nan 0.000 0.526 278 G N 0.232 109.038 108.800 0.010 0.000 3.042 278 G HA2 0.309 4.269 3.960 0.001 0.000 0.212 278 G HA3 0.309 4.269 3.960 0.001 0.000 0.212 278 G C 0.073 174.970 174.900 -0.006 0.000 1.166 278 G CA -0.087 44.995 45.100 -0.030 0.000 0.767 278 G HN 0.459 nan 8.290 nan 0.000 0.546 279 T N 0.070 114.643 114.554 0.032 0.000 2.829 279 T HA 0.378 4.728 4.350 0.001 0.000 0.280 279 T C 1.358 176.089 174.700 0.051 0.000 0.999 279 T CA -0.367 61.754 62.100 0.035 0.000 0.983 279 T CB 1.939 70.829 68.868 0.037 0.000 0.968 279 T HN 0.009 nan 8.240 nan 0.000 0.446 280 T N 2.430 117.012 114.554 0.047 0.000 2.812 280 T HA 0.014 4.365 4.350 0.001 0.000 0.264 280 T C 0.929 175.658 174.700 0.048 0.000 1.042 280 T CA 0.694 62.830 62.100 0.060 0.000 1.140 280 T CB -0.048 68.851 68.868 0.051 0.000 0.870 280 T HN 0.359 nan 8.240 nan 0.000 0.445 281 N N 1.074 119.789 118.700 0.024 0.000 2.489 281 N HA 0.428 5.168 4.740 0.001 0.000 0.284 281 N C -0.898 174.616 175.510 0.007 0.000 1.158 281 N CA -0.918 52.133 53.050 0.001 0.000 0.965 281 N CB 0.637 39.108 38.487 -0.027 0.000 1.195 281 N HN 0.069 nan 8.380 nan 0.000 0.506 282 L N 1.719 122.938 121.223 -0.006 0.000 2.456 282 L HA 0.170 4.510 4.340 0.001 0.000 0.277 282 L C -0.120 176.743 176.870 -0.012 0.000 1.124 282 L CA 0.371 55.208 54.840 -0.006 0.000 0.880 282 L CB -0.447 41.600 42.059 -0.020 0.000 1.192 282 L HN 0.350 nan 8.230 nan 0.000 0.463 283 R N 5.945 126.443 120.500 -0.003 0.000 2.460 283 R HA 0.692 5.032 4.340 0.001 0.000 0.303 283 R C -1.131 175.179 176.300 0.017 0.000 0.968 283 R CA -0.788 55.307 56.100 -0.008 0.000 0.889 283 R CB 1.391 31.672 30.300 -0.030 0.000 1.123 283 R HN 0.595 nan 8.270 nan 0.000 0.455 284 L N 3.375 124.629 121.223 0.052 0.000 2.354 284 L HA 0.527 4.867 4.340 0.001 0.000 0.269 284 L C -2.337 174.587 176.870 0.090 0.000 1.005 284 L CA -2.757 52.144 54.840 0.102 0.000 0.819 284 L CB 2.347 44.526 42.059 0.199 0.000 1.311 284 L HN 0.285 nan 8.230 nan 0.000 0.423 285 P HA 0.027 nan 4.420 nan 0.000 0.267 285 P C 0.304 177.690 177.300 0.143 0.000 1.200 285 P CA -0.212 62.952 63.100 0.106 0.000 0.772 285 P CB 0.740 32.532 31.700 0.154 0.000 0.855 286 K N 2.594 123.061 120.400 0.110 0.000 2.023 286 K HA -0.327 3.993 4.320 0.001 0.000 0.227 286 K C 1.807 178.507 176.600 0.166 0.000 1.054 286 K CA 2.470 58.830 56.287 0.122 0.000 0.977 286 K CB -0.342 32.209 32.500 0.086 0.000 0.733 286 K HN 0.251 nan 8.250 nan 0.000 0.451 287 K N -0.060 120.405 120.400 0.110 0.000 2.044 287 K HA -0.155 4.165 4.320 0.001 0.000 0.210 287 K C 1.961 178.622 176.600 0.101 0.000 1.049 287 K CA 1.825 58.158 56.287 0.076 0.000 0.927 287 K CB -0.056 32.449 32.500 0.008 0.000 0.713 287 K HN 0.077 nan 8.250 nan 0.000 0.443 288 V N 0.720 120.715 119.914 0.134 0.000 2.427 288 V HA -0.216 3.905 4.120 0.001 0.000 0.248 288 V C 1.940 178.135 176.094 0.168 0.000 1.051 288 V CA 1.768 64.167 62.300 0.166 0.000 1.048 288 V CB -0.612 31.352 31.823 0.235 0.000 0.666 288 V HN 0.325 nan 8.190 nan 0.000 0.456 289 F N 1.578 121.561 119.950 0.056 0.000 2.126 289 F HA -0.225 4.302 4.527 0.000 0.000 0.299 289 F C 2.274 178.104 175.800 0.050 0.000 1.096 289 F CA 2.307 60.338 58.000 0.052 0.000 1.255 289 F CB -0.150 38.883 39.000 0.055 0.000 0.997 289 F HN 0.213 nan 8.300 nan 0.000 0.479 290 E N 0.109 120.340 120.200 0.052 0.000 2.112 290 E HA -0.037 4.313 4.350 0.001 0.000 0.190 290 E C 2.355 178.871 176.600 -0.139 0.000 0.979 290 E CA 0.827 57.158 56.400 -0.114 0.000 0.814 290 E CB -0.444 29.278 29.700 0.037 0.000 0.762 290 E HN 0.453 nan 8.360 nan 0.000 0.460 291 A N 1.384 124.172 122.820 -0.053 0.000 1.986 291 A HA -0.217 4.103 4.320 0.001 0.000 0.220 291 A C 2.298 179.831 177.584 -0.085 0.000 1.171 291 A CA 1.917 53.926 52.037 -0.046 0.000 0.640 291 A CB -0.642 18.363 19.000 0.007 0.000 0.811 291 A HN 0.307 nan 8.150 nan 0.000 0.451 292 A N -0.813 121.938 122.820 -0.114 0.000 1.855 292 A HA 0.132 4.453 4.320 0.001 0.000 0.213 292 A C 2.190 179.658 177.584 -0.194 0.000 1.195 292 A CA 1.369 53.329 52.037 -0.128 0.000 0.610 292 A CB -1.018 17.919 19.000 -0.105 0.000 0.837 292 A HN 0.369 nan 8.150 nan 0.000 0.444 293 V N 0.823 120.534 119.914 -0.339 0.000 2.231 293 V HA -0.384 3.737 4.120 0.001 0.000 0.250 293 V C 2.570 178.403 176.094 -0.435 0.000 1.058 293 V CA 2.682 64.722 62.300 -0.434 0.000 1.022 293 V CB -0.808 30.645 31.823 -0.616 0.000 0.640 293 V HN 0.720 nan 8.190 nan 0.000 0.445 294 K N -0.149 120.057 120.400 -0.324 0.000 2.077 294 K HA -0.299 4.022 4.320 0.001 0.000 0.213 294 K C 2.404 178.889 176.600 -0.191 0.000 1.051 294 K CA 2.251 58.393 56.287 -0.242 0.000 0.929 294 K CB -0.426 31.983 32.500 -0.153 0.000 0.715 294 K HN 0.443 nan 8.250 nan 0.000 0.451 295 S N -0.082 115.532 115.700 -0.144 0.000 2.453 295 S HA -0.011 4.459 4.470 0.001 0.000 0.231 295 S C 1.783 176.344 174.600 -0.066 0.000 1.005 295 S CA 0.777 58.925 58.200 -0.086 0.000 0.949 295 S CB -0.196 62.971 63.200 -0.056 0.000 0.774 295 S HN 0.367 nan 8.310 nan 0.000 0.510 296 I N 0.456 120.962 120.570 -0.107 0.000 2.480 296 I HA -0.043 4.128 4.170 0.001 0.000 0.251 296 I C 2.456 178.557 176.117 -0.028 0.000 1.124 296 I CA 0.699 62.002 61.300 0.006 0.000 1.444 296 I CB -0.309 37.751 38.000 0.098 0.000 1.098 296 I HN 0.191 nan 8.210 nan 0.000 0.428 297 K N 1.629 121.821 120.400 -0.347 0.000 1.985 297 K HA -0.127 4.194 4.320 0.001 0.000 0.210 297 K C 2.374 178.942 176.600 -0.053 0.000 1.047 297 K CA 1.638 57.755 56.287 -0.284 0.000 0.932 297 K CB -0.417 31.769 32.500 -0.523 0.000 0.716 297 K HN 0.252 nan 8.250 nan 0.000 0.439 298 A N 1.679 124.445 122.820 -0.090 0.000 1.881 298 A HA -0.298 4.022 4.320 0.001 0.000 0.219 298 A C 2.392 179.975 177.584 -0.002 0.000 1.215 298 A CA 2.555 54.567 52.037 -0.041 0.000 0.648 298 A CB -1.198 17.770 19.000 -0.053 0.000 0.832 298 A HN 0.424 nan 8.150 nan 0.000 0.455 299 A N -0.630 122.203 122.820 0.021 0.000 2.125 299 A HA 0.074 4.394 4.320 0.001 0.000 0.219 299 A C 1.906 179.520 177.584 0.051 0.000 1.156 299 A CA 1.904 53.970 52.037 0.048 0.000 0.671 299 A CB -0.608 18.442 19.000 0.083 0.000 0.794 299 A HN 1.264 nan 8.150 nan 0.000 0.459 300 S N -1.158 114.590 115.700 0.081 0.000 2.581 300 S HA 0.282 4.752 4.470 0.001 0.000 0.245 300 S C 0.785 175.417 174.600 0.052 0.000 1.115 300 S CA 0.313 58.537 58.200 0.039 0.000 1.093 300 S CB 0.062 63.279 63.200 0.027 0.000 0.853 300 S HN 0.281 nan 8.310 nan 0.000 0.479 301 S N 2.117 117.826 115.700 0.015 0.000 2.423 301 S HA -0.120 4.351 4.470 0.001 0.000 0.231 301 S C 2.210 176.779 174.600 -0.053 0.000 1.014 301 S CA 1.522 59.717 58.200 -0.009 0.000 0.965 301 S CB -0.932 62.258 63.200 -0.017 0.000 0.785 301 S HN 0.940 nan 8.310 nan 0.000 0.495 302 T N 0.244 114.759 114.554 -0.065 0.000 2.969 302 T HA -0.082 4.268 4.350 0.001 0.000 0.271 302 T C 0.365 174.997 174.700 -0.113 0.000 1.127 302 T CA 0.911 62.963 62.100 -0.081 0.000 1.102 302 T CB -0.305 68.515 68.868 -0.081 0.000 0.855 302 T HN 0.451 nan 8.240 nan 0.000 0.536 303 E N -0.174 119.931 120.200 -0.159 0.000 2.343 303 E HA 0.569 4.920 4.350 0.001 0.000 0.270 303 E C -0.864 175.436 176.600 -0.500 0.000 0.895 303 E CA -1.147 55.053 56.400 -0.335 0.000 0.767 303 E CB 1.693 31.168 29.700 -0.374 0.000 1.248 303 E HN -0.043 nan 8.360 nan 0.000 0.440 304 K N 1.194 121.217 120.400 -0.628 0.000 2.281 304 K HA 0.636 4.957 4.320 0.001 0.000 0.242 304 K C -1.195 174.932 176.600 -0.789 0.000 0.971 304 K CA -0.608 55.379 56.287 -0.500 0.000 0.834 304 K CB 1.219 33.616 32.500 -0.172 0.000 1.181 304 K HN 0.405 nan 8.250 nan 0.000 0.435 305 F N 1.124 121.131 119.950 0.095 0.000 2.608 305 F HA 0.286 4.814 4.527 0.000 0.000 0.309 305 F C -1.877 173.943 175.800 0.034 0.000 1.103 305 F CA -1.946 56.011 58.000 -0.072 0.000 0.954 305 F CB 1.782 40.560 39.000 -0.370 0.000 1.267 305 F HN 0.288 nan 8.300 nan 0.000 0.444 306 P HA -0.073 nan 4.420 nan 0.000 0.260 306 P C 0.369 177.813 177.300 0.241 0.000 1.172 306 P CA 0.458 63.651 63.100 0.155 0.000 0.760 306 P CB 0.608 32.364 31.700 0.094 0.000 0.773 307 D N 2.579 123.149 120.400 0.284 0.000 2.384 307 D HA -0.107 4.534 4.640 0.001 0.000 0.222 307 D C 1.380 177.879 176.300 0.330 0.000 0.976 307 D CA 0.828 55.080 54.000 0.419 0.000 0.915 307 D CB -0.542 40.469 40.800 0.351 0.000 0.896 307 D HN 0.491 nan 8.370 nan 0.000 0.523 308 G N -0.249 108.683 108.800 0.220 0.000 2.920 308 G HA2 -0.088 3.872 3.960 0.001 0.000 0.208 308 G HA3 -0.088 3.872 3.960 0.001 0.000 0.208 308 G C 0.986 175.978 174.900 0.153 0.000 1.159 308 G CA -0.071 45.133 45.100 0.173 0.000 0.784 308 G HN 0.324 nan 8.290 nan 0.000 0.535 309 F N -0.027 119.880 119.950 -0.073 0.000 2.270 309 F HA 0.163 4.691 4.527 0.001 0.000 0.295 309 F C 1.929 177.572 175.800 -0.262 0.000 1.087 309 F CA 0.381 58.229 58.000 -0.253 0.000 1.365 309 F CB -0.096 38.595 39.000 -0.514 0.000 1.056 309 F HN 0.190 nan 8.300 nan 0.000 0.506 310 W N 0.780 122.021 121.300 -0.098 0.000 2.465 310 W HA 0.027 4.687 4.660 0.001 0.000 0.268 310 W C 1.670 178.308 176.519 0.199 0.000 1.242 310 W CA 0.506 57.724 57.345 -0.211 0.000 1.248 310 W CB -0.641 28.734 29.460 -0.142 0.000 1.118 310 W HN -0.023 nan 8.180 nan 0.000 0.587 311 L N 0.557 121.979 121.223 0.332 0.000 2.591 311 L HA 0.290 4.630 4.340 0.001 0.000 0.228 311 L C 1.632 178.610 176.870 0.179 0.000 1.133 311 L CA 0.589 55.600 54.840 0.285 0.000 0.880 311 L CB -0.942 41.243 42.059 0.212 0.000 1.033 311 L HN 0.194 nan 8.230 nan 0.000 0.450 312 G N 1.052 109.926 108.800 0.124 0.000 2.272 312 G HA2 -0.274 3.686 3.960 0.001 0.000 0.280 312 G HA3 -0.274 3.686 3.960 0.001 0.000 0.280 312 G C 0.349 175.285 174.900 0.059 0.000 1.067 312 G CA 0.337 45.477 45.100 0.066 0.000 0.902 312 G HN 0.574 nan 8.290 nan 0.000 0.500 313 E N -1.080 119.161 120.200 0.069 0.000 2.630 313 E HA 0.184 4.534 4.350 0.001 0.000 0.218 313 E C 0.604 177.243 176.600 0.066 0.000 0.977 313 E CA -0.043 56.395 56.400 0.064 0.000 1.038 313 E CB 0.800 30.542 29.700 0.070 0.000 1.051 313 E HN 0.501 nan 8.360 nan 0.000 0.487 314 Q N 1.261 121.113 119.800 0.086 0.000 2.281 314 Q HA 0.306 4.646 4.340 0.001 0.000 0.263 314 Q C -0.896 175.184 176.000 0.133 0.000 0.989 314 Q CA -0.338 55.518 55.803 0.088 0.000 0.852 314 Q CB 1.759 30.553 28.738 0.093 0.000 1.337 314 Q HN 0.100 nan 8.270 nan 0.000 0.418 315 L N 1.232 122.494 121.223 0.065 0.000 2.464 315 L HA 0.575 4.916 4.340 0.001 0.000 0.224 315 L C 0.003 176.841 176.870 -0.053 0.000 1.219 315 L CA -0.541 54.329 54.840 0.049 0.000 0.831 315 L CB 0.417 42.461 42.059 -0.024 0.000 1.284 315 L HN 0.336 nan 8.230 nan 0.000 0.522 316 V N -1.201 118.607 119.914 -0.176 0.000 3.000 316 V HA 0.404 4.524 4.120 0.001 0.000 0.300 316 V C -0.983 174.762 176.094 -0.583 0.000 1.251 316 V CA -0.599 61.412 62.300 -0.481 0.000 0.972 316 V CB 2.126 33.452 31.823 -0.830 0.000 1.065 316 V HN 0.961 nan 8.190 nan 0.000 0.431 317 C N 2.582 121.418 119.300 -0.773 0.000 3.090 317 C HA 0.831 5.291 4.460 0.001 0.000 0.305 317 C C -1.271 173.302 174.990 -0.696 0.000 1.292 317 C CA -0.971 57.705 59.018 -0.570 0.000 1.482 317 C CB 2.011 29.590 27.740 -0.269 0.000 1.897 317 C HN 0.881 nan 8.230 nan 0.000 0.469 318 W N 0.567 121.877 121.300 0.017 0.000 3.062 318 W HA 0.455 5.115 4.660 0.001 0.000 0.336 318 W C -0.922 175.594 176.519 -0.006 0.000 1.224 318 W CA -0.469 56.876 57.345 -0.000 0.000 1.159 318 W CB 1.371 30.820 29.460 -0.017 0.000 1.454 318 W HN 0.901 nan 8.180 nan 0.000 0.569 319 Q N 0.632 120.559 119.800 0.212 0.000 2.271 319 Q HA 0.470 4.811 4.340 0.001 0.000 0.273 319 Q C 0.473 176.539 176.000 0.111 0.000 1.051 319 Q CA -0.001 55.871 55.803 0.114 0.000 0.901 319 Q CB 0.874 29.654 28.738 0.072 0.000 1.174 319 Q HN 0.424 nan 8.270 nan 0.000 0.385 320 A N 3.712 126.583 122.820 0.085 0.000 1.760 320 A HA 0.132 4.453 4.320 0.001 0.000 0.332 320 A C 1.292 178.926 177.584 0.083 0.000 1.031 320 A CA 0.962 53.046 52.037 0.078 0.000 1.472 320 A CB -1.858 17.171 19.000 0.047 0.000 0.706 320 A HN 1.854 nan 8.150 nan 0.000 0.234 321 G N 0.416 109.276 108.800 0.100 0.000 2.151 321 G HA2 0.022 3.982 3.960 0.001 0.000 0.140 321 G HA3 0.022 3.982 3.960 0.001 0.000 0.140 321 G C 0.539 175.463 174.900 0.041 0.000 1.020 321 G CA 0.530 45.679 45.100 0.082 0.000 0.688 321 G HN 2.193 nan 8.290 nan 0.000 0.500 322 T N -1.109 113.458 114.554 0.022 0.000 3.248 322 T HA 0.443 4.793 4.350 0.001 0.000 0.271 322 T C 0.671 175.226 174.700 -0.241 0.000 1.005 322 T CA 0.671 62.743 62.100 -0.047 0.000 0.902 322 T CB 0.283 69.159 68.868 0.013 0.000 1.102 322 T HN 0.363 nan 8.240 nan 0.000 0.548 323 T N 5.092 119.414 114.554 -0.385 0.000 2.853 323 T HA 0.233 4.583 4.350 0.001 0.000 0.298 323 T C -1.982 172.131 174.700 -0.979 0.000 0.978 323 T CA -0.914 60.635 62.100 -0.919 0.000 1.152 323 T CB 0.866 68.964 68.868 -1.284 0.000 0.914 323 T HN 0.174 nan 8.240 nan 0.000 0.539 324 P HA 0.078 nan 4.420 nan 0.000 0.237 324 P C 0.465 177.610 177.300 -0.258 0.000 1.723 324 P CA -0.271 62.477 63.100 -0.588 0.000 0.882 324 P CB -0.390 30.933 31.700 -0.627 0.000 1.810 325 W N 2.324 123.535 121.300 -0.148 0.000 2.280 325 W HA -0.305 4.355 4.660 0.001 0.000 0.332 325 W C 2.282 178.835 176.519 0.057 0.000 1.300 325 W CA 1.445 58.790 57.345 -0.000 0.000 1.274 325 W CB -1.365 28.088 29.460 -0.011 0.000 1.141 325 W HN 0.250 nan 8.180 nan 0.000 0.474 326 N N 1.647 120.504 118.700 0.263 0.000 2.503 326 N HA -0.196 4.545 4.740 0.001 0.000 0.189 326 N C 1.329 176.870 175.510 0.050 0.000 1.048 326 N CA 1.681 54.806 53.050 0.125 0.000 0.905 326 N CB -0.982 37.508 38.487 0.004 0.000 0.951 326 N HN 0.463 nan 8.380 nan 0.000 0.446 327 I N -4.382 116.167 120.570 -0.034 0.000 3.793 327 I HA 0.289 4.459 4.170 0.001 0.000 0.315 327 I C -0.429 175.594 176.117 -0.157 0.000 1.275 327 I CA -0.283 60.932 61.300 -0.142 0.000 1.214 327 I CB -0.179 37.664 38.000 -0.263 0.000 1.018 327 I HN -0.240 nan 8.210 nan 0.000 0.439 328 F N 4.215 124.270 119.950 0.175 0.000 2.415 328 F HA 0.579 5.106 4.527 0.000 0.000 0.348 328 F C -2.056 173.902 175.800 0.264 0.000 1.119 328 F CA -2.984 55.179 58.000 0.271 0.000 1.069 328 F CB 0.720 39.898 39.000 0.296 0.000 1.124 328 F HN -0.091 nan 8.300 nan 0.000 0.472 329 P HA 0.242 nan 4.420 nan 0.000 0.276 329 P C -0.765 176.753 177.300 0.363 0.000 1.244 329 P CA -0.267 63.030 63.100 0.329 0.000 0.801 329 P CB 1.501 33.349 31.700 0.246 0.000 1.006 330 V N -0.349 119.704 119.914 0.232 0.000 2.863 330 V HA 0.541 4.661 4.120 0.001 0.000 0.307 330 V C 0.148 176.328 176.094 0.143 0.000 1.061 330 V CA -0.724 61.702 62.300 0.210 0.000 1.024 330 V CB 0.629 32.528 31.823 0.126 0.000 1.049 330 V HN 0.307 nan 8.190 nan 0.000 0.471 331 I N 2.165 122.805 120.570 0.117 0.000 2.465 331 I HA 0.493 4.663 4.170 0.001 0.000 0.291 331 I C -0.002 176.098 176.117 -0.029 0.000 1.014 331 I CA -0.107 61.202 61.300 0.015 0.000 1.093 331 I CB 2.064 40.045 38.000 -0.032 0.000 1.267 331 I HN 0.685 nan 8.210 nan 0.000 0.431 332 S N 6.560 122.208 115.700 -0.087 0.000 2.478 332 S HA 0.634 5.104 4.470 0.001 0.000 0.312 332 S C -0.499 173.962 174.600 -0.232 0.000 1.094 332 S CA -0.592 57.494 58.200 -0.190 0.000 1.081 332 S CB 1.138 64.198 63.200 -0.233 0.000 1.007 332 S HN 0.328 nan 8.310 nan 0.000 0.475 333 L N 3.672 124.699 121.223 -0.327 0.000 2.307 333 L HA 0.507 4.848 4.340 0.001 0.000 0.284 333 L C -1.277 175.292 176.870 -0.501 0.000 1.023 333 L CA -0.758 53.871 54.840 -0.352 0.000 0.810 333 L CB 0.739 42.589 42.059 -0.348 0.000 1.231 333 L HN 0.607 nan 8.230 nan 0.000 0.423 334 Y N 3.840 123.852 120.300 -0.479 0.000 2.335 334 Y HA 0.498 5.048 4.550 0.001 0.000 0.339 334 Y C 0.063 175.648 175.900 -0.526 0.000 0.987 334 Y CA -0.353 57.427 58.100 -0.534 0.000 1.140 334 Y CB 1.241 39.440 38.460 -0.435 0.000 1.173 334 Y HN 0.351 nan 8.280 nan 0.000 0.486 335 L N 4.152 124.972 121.223 -0.672 0.000 2.334 335 L HA 0.511 4.851 4.340 0.001 0.000 0.272 335 L C 0.172 176.791 176.870 -0.419 0.000 1.020 335 L CA -1.112 53.373 54.840 -0.592 0.000 0.812 335 L CB 1.606 43.157 42.059 -0.846 0.000 1.264 335 L HN 0.609 nan 8.230 nan 0.000 0.439 336 M N 0.990 120.503 119.600 -0.144 0.000 2.249 336 M HA 0.256 4.736 4.480 0.001 0.000 0.340 336 M C 0.450 176.828 176.300 0.130 0.000 1.166 336 M CA 0.383 55.688 55.300 0.007 0.000 1.115 336 M CB 0.911 33.544 32.600 0.054 0.000 1.606 336 M HN 0.723 nan 8.290 nan 0.000 0.448 337 G N 2.710 111.640 108.800 0.217 0.000 2.606 337 G HA2 0.284 4.245 3.960 0.001 0.000 0.262 337 G HA3 0.284 4.245 3.960 0.001 0.000 0.262 337 G C -0.071 174.998 174.900 0.283 0.000 1.394 337 G CA -0.300 45.031 45.100 0.385 0.000 1.044 337 G HN 0.877 nan 8.290 nan 0.000 0.553 338 E N -1.728 118.631 120.200 0.265 0.000 2.340 338 E HA 0.131 4.482 4.350 0.001 0.000 0.198 338 E C 0.997 177.670 176.600 0.122 0.000 0.961 338 E CA 0.044 56.547 56.400 0.170 0.000 0.905 338 E CB 0.790 30.572 29.700 0.136 0.000 0.884 338 E HN 0.315 nan 8.360 nan 0.000 0.491 339 V N -1.244 118.750 119.914 0.134 0.000 3.193 339 V HA 0.380 4.501 4.120 0.001 0.000 0.320 339 V C 0.343 176.494 176.094 0.095 0.000 1.112 339 V CA -1.034 61.325 62.300 0.097 0.000 1.026 339 V CB 1.405 33.280 31.823 0.087 0.000 1.128 339 V HN -0.170 nan 8.190 nan 0.000 0.452 340 T N 2.916 117.513 114.554 0.071 0.000 2.822 340 T HA 0.118 4.468 4.350 0.001 0.000 0.288 340 T C 0.735 175.477 174.700 0.070 0.000 0.991 340 T CA 1.588 63.725 62.100 0.062 0.000 1.176 340 T CB -1.169 67.726 68.868 0.045 0.000 0.951 340 T HN 1.025 nan 8.240 nan 0.000 0.526 341 N N 0.690 119.431 118.700 0.069 0.000 2.741 341 N HA -0.178 4.562 4.740 0.001 0.000 0.251 341 N C -0.074 175.494 175.510 0.096 0.000 1.112 341 N CA 0.369 53.461 53.050 0.070 0.000 0.750 341 N CB -0.310 38.210 38.487 0.055 0.000 1.119 341 N HN 0.620 nan 8.380 nan 0.000 0.561 342 Q N 1.368 121.242 119.800 0.124 0.000 2.312 342 Q HA 0.568 4.908 4.340 0.001 0.000 0.263 342 Q C -0.821 175.302 176.000 0.205 0.000 0.995 342 Q CA -0.226 55.679 55.803 0.170 0.000 0.853 342 Q CB 1.910 30.762 28.738 0.190 0.000 1.300 342 Q HN 0.260 nan 8.270 nan 0.000 0.448 343 S N 2.555 118.397 115.700 0.237 0.000 2.704 343 S HA 0.888 5.358 4.470 0.001 0.000 0.296 343 S C -0.677 174.104 174.600 0.301 0.000 1.138 343 S CA -0.676 57.646 58.200 0.203 0.000 0.875 343 S CB 1.352 64.624 63.200 0.119 0.000 1.151 343 S HN 0.602 nan 8.310 nan 0.000 0.500 344 F N -1.372 118.584 119.950 0.009 0.000 2.685 344 F HA 0.877 5.404 4.527 0.000 0.000 0.315 344 F C -0.904 174.655 175.800 -0.401 0.000 1.126 344 F CA -1.293 56.587 58.000 -0.200 0.000 0.950 344 F CB 1.344 39.995 39.000 -0.583 0.000 1.360 344 F HN 0.942 nan 8.300 nan 0.000 0.469 345 R N 2.177 122.387 120.500 -0.482 0.000 2.744 345 R HA 0.822 5.162 4.340 0.001 0.000 0.279 345 R C -1.498 174.489 176.300 -0.522 0.000 0.977 345 R CA -0.931 54.652 56.100 -0.861 0.000 0.906 345 R CB 2.444 31.821 30.300 -1.538 0.000 1.197 345 R HN 0.987 nan 8.270 nan 0.000 0.463 346 I N -0.581 119.633 120.570 -0.592 0.000 2.441 346 I HA 0.556 4.727 4.170 0.001 0.000 0.295 346 I C -1.088 174.895 176.117 -0.222 0.000 0.994 346 I CA -0.741 60.277 61.300 -0.469 0.000 1.144 346 I CB 2.470 39.916 38.000 -0.923 0.000 1.314 346 I HN 0.550 nan 8.210 nan 0.000 0.445 347 T N 7.363 121.942 114.554 0.041 0.000 2.890 347 T HA 0.541 4.891 4.350 0.001 0.000 0.295 347 T C -0.164 174.629 174.700 0.154 0.000 0.993 347 T CA -0.409 61.716 62.100 0.042 0.000 0.979 347 T CB 1.167 70.029 68.868 -0.009 0.000 0.967 347 T HN 0.633 nan 8.240 nan 0.000 0.441 348 I N 1.213 121.868 120.570 0.142 0.000 2.498 348 I HA 0.666 4.836 4.170 0.001 0.000 0.301 348 I C -0.317 175.870 176.117 0.116 0.000 0.984 348 I CA -1.264 60.095 61.300 0.097 0.000 1.204 348 I CB 0.876 38.962 38.000 0.143 0.000 1.362 348 I HN 0.404 nan 8.210 nan 0.000 0.471 349 L N 4.569 125.807 121.223 0.025 0.000 2.468 349 L HA 0.398 4.738 4.340 0.001 0.000 0.254 349 L C -1.251 175.497 176.870 -0.204 0.000 1.171 349 L CA -1.608 53.222 54.840 -0.016 0.000 0.809 349 L CB 0.042 42.042 42.059 -0.098 0.000 1.155 349 L HN 0.463 nan 8.230 nan 0.000 0.473 350 P HA -0.191 nan 4.420 nan 0.000 0.219 350 P C 1.036 177.949 177.300 -0.645 0.000 1.146 350 P CA 1.223 63.725 63.100 -0.998 0.000 0.808 350 P CB 0.241 31.769 31.700 -0.286 0.000 0.779 351 Q N -0.416 119.033 119.800 -0.586 0.000 2.291 351 Q HA -0.165 4.176 4.340 0.001 0.000 0.206 351 Q C 2.322 178.168 176.000 -0.256 0.000 0.976 351 Q CA 1.525 56.959 55.803 -0.616 0.000 0.875 351 Q CB -0.535 27.776 28.738 -0.712 0.000 0.927 351 Q HN 0.307 nan 8.270 nan 0.000 0.450 352 Q N -1.630 118.044 119.800 -0.209 0.000 2.163 352 Q HA -0.060 4.280 4.340 0.001 0.000 0.198 352 Q C 0.977 176.984 176.000 0.012 0.000 0.954 352 Q CA 0.965 56.733 55.803 -0.059 0.000 0.851 352 Q CB 0.176 28.910 28.738 -0.007 0.000 0.928 352 Q HN 0.686 nan 8.270 nan 0.000 0.459 353 Y N -2.021 118.277 120.300 -0.003 0.000 2.457 353 Y HA 0.434 4.984 4.550 0.001 0.000 0.263 353 Y C -0.314 175.573 175.900 -0.021 0.000 1.164 353 Y CA -0.452 57.624 58.100 -0.039 0.000 1.274 353 Y CB 0.020 38.439 38.460 -0.068 0.000 1.097 353 Y HN -0.196 nan 8.280 nan 0.000 0.523 354 L N 3.161 124.346 121.223 -0.062 0.000 2.301 354 L HA 0.470 4.810 4.340 0.001 0.000 0.278 354 L C -0.084 176.941 176.870 0.258 0.000 1.022 354 L CA -0.542 54.353 54.840 0.092 0.000 0.854 354 L CB 0.998 43.021 42.059 -0.060 0.000 1.226 354 L HN 0.063 nan 8.230 nan 0.000 0.429 355 R N 4.174 124.835 120.500 0.269 0.000 2.308 355 R HA 0.330 4.670 4.340 0.001 0.000 0.305 355 R C -2.349 174.140 176.300 0.315 0.000 1.053 355 R CA -1.648 54.603 56.100 0.252 0.000 0.957 355 R CB 1.291 31.674 30.300 0.138 0.000 1.022 355 R HN 0.239 nan 8.270 nan 0.000 0.461 356 P HA 0.099 nan 4.420 nan 0.000 0.282 356 P C -0.701 176.562 177.300 -0.060 0.000 1.262 356 P CA -0.157 62.948 63.100 0.008 0.000 0.773 356 P CB 1.034 32.788 31.700 0.091 0.000 0.879 357 V N 3.649 123.468 119.914 -0.158 0.000 2.495 357 V HA 0.315 4.435 4.120 0.001 0.000 0.298 357 V C 0.626 176.649 176.094 -0.119 0.000 1.031 357 V CA -0.598 61.645 62.300 -0.095 0.000 0.871 357 V CB 1.602 33.394 31.823 -0.051 0.000 0.988 357 V HN 0.481 nan 8.190 nan 0.000 0.432 366 D N 0.176 120.548 120.400 -0.047 0.000 2.232 366 D HA 0.132 4.772 4.640 0.001 0.000 0.220 366 D C 0.263 176.456 176.300 -0.178 0.000 0.982 366 D CA 0.939 54.909 54.000 -0.049 0.000 0.892 366 D CB 0.304 41.060 40.800 -0.072 0.000 1.040 366 D HN 0.297 nan 8.370 nan 0.000 0.463 367 C N -0.173 118.847 119.300 -0.466 0.000 2.561 367 C HA 0.668 5.129 4.460 0.001 0.000 0.319 367 C C -1.055 173.484 174.990 -0.752 0.000 1.198 367 C CA -0.926 57.816 59.018 -0.459 0.000 1.665 367 C CB 0.248 27.837 27.740 -0.252 0.000 2.258 367 C HN 0.210 nan 8.230 nan 0.000 0.493 368 Y N 0.199 120.502 120.300 0.006 0.000 2.470 368 Y HA 0.507 5.057 4.550 0.001 0.000 0.341 368 Y C -0.032 175.939 175.900 0.119 0.000 1.021 368 Y CA -0.687 57.465 58.100 0.087 0.000 1.025 368 Y CB 1.351 39.901 38.460 0.151 0.000 1.266 368 Y HN 0.555 nan 8.280 nan 0.000 0.448 369 K N 2.794 123.339 120.400 0.242 0.000 2.185 369 K HA 0.354 4.674 4.320 0.001 0.000 0.269 369 K C -1.090 175.602 176.600 0.153 0.000 0.987 369 K CA -0.746 55.641 56.287 0.167 0.000 0.865 369 K CB 0.701 33.255 32.500 0.090 0.000 1.090 369 K HN 0.622 nan 8.250 nan 0.000 0.450 370 F N 3.858 123.669 119.950 -0.231 0.000 2.506 370 F HA 0.141 4.668 4.527 0.000 0.000 0.369 370 F C 0.300 176.050 175.800 -0.084 0.000 1.114 370 F CA -0.243 57.575 58.000 -0.304 0.000 1.121 370 F CB 0.264 38.765 39.000 -0.832 0.000 1.104 370 F HN 0.614 nan 8.300 nan 0.000 0.564 371 A N 7.846 130.516 122.820 -0.250 0.000 2.640 371 A HA 0.390 4.710 4.320 0.001 0.000 0.282 371 A C 0.153 177.548 177.584 -0.314 0.000 1.357 371 A CA -0.282 51.644 52.037 -0.185 0.000 0.946 371 A CB -1.024 17.957 19.000 -0.031 0.000 1.065 371 A HN 0.617 nan 8.150 nan 0.000 0.541 372 I N 1.413 121.549 120.570 -0.724 0.000 2.378 372 I HA 0.391 4.562 4.170 0.001 0.000 0.291 372 I C 0.154 176.232 176.117 -0.064 0.000 0.992 372 I CA -0.284 60.733 61.300 -0.471 0.000 1.154 372 I CB 2.046 39.663 38.000 -0.638 0.000 1.315 372 I HN 0.344 nan 8.210 nan 0.000 0.448 373 S N 4.519 120.249 115.700 0.050 0.000 2.651 373 S HA 0.496 4.967 4.470 0.001 0.000 0.279 373 S C -0.898 173.504 174.600 -0.330 0.000 1.148 373 S CA -0.905 57.248 58.200 -0.078 0.000 0.837 373 S CB 2.017 65.156 63.200 -0.101 0.000 1.138 373 S HN 0.626 nan 8.310 nan 0.000 0.478 374 Q N 0.354 119.684 119.800 -0.783 0.000 2.306 374 Q HA 0.623 4.963 4.340 0.001 0.000 0.241 374 Q C -0.568 175.275 176.000 -0.261 0.000 0.948 374 Q CA -0.281 55.133 55.803 -0.649 0.000 0.886 374 Q CB 1.148 29.427 28.738 -0.764 0.000 1.227 374 Q HN 0.835 nan 8.270 nan 0.000 0.457 375 S N 0.230 115.843 115.700 -0.145 0.000 2.579 375 S HA 0.467 4.937 4.470 0.001 0.000 0.272 375 S C -0.699 173.860 174.600 -0.069 0.000 1.141 375 S CA -0.120 58.023 58.200 -0.094 0.000 0.843 375 S CB 1.566 64.722 63.200 -0.074 0.000 1.122 375 S HN 0.696 nan 8.310 nan 0.000 0.468 376 S N 0.281 115.938 115.700 -0.072 0.000 2.846 376 S HA 0.187 4.658 4.470 0.001 0.000 0.249 376 S C 0.555 175.077 174.600 -0.129 0.000 1.028 376 S CA 0.372 58.527 58.200 -0.074 0.000 1.043 376 S CB -0.167 63.007 63.200 -0.043 0.000 0.990 376 S HN 0.976 nan 8.310 nan 0.000 0.564 377 T N -1.628 112.846 114.554 -0.133 0.000 3.252 377 T HA 0.637 4.987 4.350 0.001 0.000 0.286 377 T C 0.905 175.483 174.700 -0.203 0.000 1.013 377 T CA 0.067 62.065 62.100 -0.171 0.000 0.914 377 T CB 0.105 68.892 68.868 -0.135 0.000 1.131 377 T HN 1.317 nan 8.240 nan 0.000 0.529 378 G N 1.120 109.810 108.800 -0.183 0.000 2.566 378 G HA2 -0.006 3.954 3.960 0.001 0.000 0.599 378 G HA3 -0.006 3.954 3.960 0.001 0.000 0.599 378 G C -0.528 174.324 174.900 -0.080 0.000 1.292 378 G CA -0.672 44.342 45.100 -0.145 0.000 0.922 378 G HN 0.456 nan 8.290 nan 0.000 0.514 379 T N 0.280 114.810 114.554 -0.040 0.000 2.851 379 T HA 0.496 4.847 4.350 0.001 0.000 0.298 379 T C 0.361 175.038 174.700 -0.038 0.000 0.977 379 T CA 0.065 62.157 62.100 -0.014 0.000 1.126 379 T CB 1.360 70.240 68.868 0.019 0.000 0.916 379 T HN 1.130 nan 8.240 nan 0.000 0.529 380 V N 5.088 124.987 119.914 -0.024 0.000 2.350 380 V HA 0.322 4.442 4.120 0.001 0.000 0.285 380 V C 0.045 176.152 176.094 0.021 0.000 1.014 380 V CA -0.732 61.562 62.300 -0.010 0.000 0.831 380 V CB 1.253 33.066 31.823 -0.017 0.000 1.000 380 V HN 0.908 nan 8.190 nan 0.000 0.433 381 M N 4.652 124.281 119.600 0.048 0.000 2.497 381 M HA 0.382 4.862 4.480 0.001 0.000 0.336 381 M C 1.000 177.357 176.300 0.095 0.000 1.378 381 M CA 0.186 55.528 55.300 0.070 0.000 1.375 381 M CB 0.468 33.121 32.600 0.089 0.000 1.337 381 M HN 0.824 nan 8.290 nan 0.000 0.461 382 G N 0.877 109.723 108.800 0.076 0.000 2.582 382 G HA2 0.489 4.449 3.960 0.001 0.000 0.232 382 G HA3 0.489 4.449 3.960 0.001 0.000 0.232 382 G C 0.952 175.908 174.900 0.092 0.000 1.458 382 G CA 0.092 45.240 45.100 0.080 0.000 1.062 382 G HN 0.675 nan 8.290 nan 0.000 0.566 383 A N -1.365 121.507 122.820 0.088 0.000 1.948 383 A HA -0.062 4.258 4.320 0.001 0.000 0.220 383 A C 2.571 180.212 177.584 0.095 0.000 1.177 383 A CA 2.209 54.302 52.037 0.094 0.000 0.636 383 A CB -0.898 18.196 19.000 0.157 0.000 0.815 383 A HN 0.524 nan 8.150 nan 0.000 0.449 384 V N 0.286 120.255 119.914 0.091 0.000 2.317 384 V HA -0.302 3.819 4.120 0.001 0.000 0.251 384 V C 2.420 178.580 176.094 0.108 0.000 1.065 384 V CA 2.138 64.492 62.300 0.090 0.000 1.049 384 V CB -0.519 31.350 31.823 0.075 0.000 0.651 384 V HN 0.560 nan 8.190 nan 0.000 0.450 385 I N -1.057 119.597 120.570 0.140 0.000 2.277 385 I HA -0.142 4.029 4.170 0.001 0.000 0.243 385 I C 2.350 178.657 176.117 0.316 0.000 1.094 385 I CA 1.666 63.109 61.300 0.238 0.000 1.393 385 I CB -0.754 37.374 38.000 0.213 0.000 1.078 385 I HN 0.319 nan 8.210 nan 0.000 0.417 386 M N -0.049 119.682 119.600 0.218 0.000 2.254 386 M HA -0.146 4.334 4.480 0.001 0.000 0.265 386 M C 1.888 178.236 176.300 0.080 0.000 1.066 386 M CA 1.337 56.755 55.300 0.198 0.000 1.123 386 M CB -0.500 32.154 32.600 0.090 0.000 1.388 386 M HN 0.169 nan 8.290 nan 0.000 0.425 387 E N 0.450 120.659 120.200 0.015 0.000 2.265 387 E HA -0.124 4.227 4.350 0.001 0.000 0.196 387 E C 2.051 178.584 176.600 -0.111 0.000 0.996 387 E CA 0.891 57.274 56.400 -0.029 0.000 0.832 387 E CB -0.212 29.503 29.700 0.026 0.000 0.756 387 E HN 0.621 nan 8.360 nan 0.000 0.491 388 G N 0.013 108.633 108.800 -0.299 0.000 2.484 388 G HA2 -0.073 3.888 3.960 0.001 0.000 0.218 388 G HA3 -0.073 3.888 3.960 0.001 0.000 0.218 388 G C 0.218 174.506 174.900 -1.019 0.000 1.130 388 G CA 0.305 44.891 45.100 -0.855 0.000 0.784 388 G HN 0.011 nan 8.290 nan 0.000 0.543 389 F N -2.507 117.472 119.950 0.048 0.000 2.603 389 F HA 0.493 5.021 4.527 0.001 0.000 0.317 389 F C -0.798 175.053 175.800 0.085 0.000 1.066 389 F CA -2.040 56.001 58.000 0.068 0.000 0.941 389 F CB 1.272 40.356 39.000 0.140 0.000 1.291 389 F HN -0.087 nan 8.300 nan 0.000 0.472 390 Y N 2.122 122.491 120.300 0.115 0.000 2.336 390 Y HA 0.617 5.167 4.550 0.001 0.000 0.335 390 Y C -0.894 174.884 175.900 -0.203 0.000 1.046 390 Y CA -1.431 56.643 58.100 -0.042 0.000 1.198 390 Y CB 0.742 39.170 38.460 -0.053 0.000 1.182 390 Y HN 0.294 nan 8.280 nan 0.000 0.502 391 V N 7.503 127.141 119.914 -0.459 0.000 2.378 391 V HA 0.332 4.452 4.120 0.001 0.000 0.288 391 V C -0.740 174.837 176.094 -0.863 0.000 1.016 391 V CA -1.010 60.826 62.300 -0.774 0.000 0.840 391 V CB 1.402 32.845 31.823 -0.634 0.000 0.994 391 V HN 0.548 nan 8.190 nan 0.000 0.431 392 V N 5.689 125.012 119.914 -0.984 0.000 2.333 392 V HA 0.388 4.509 4.120 0.001 0.000 0.274 392 V C -0.330 175.300 176.094 -0.774 0.000 1.028 392 V CA -0.374 61.473 62.300 -0.756 0.000 0.851 392 V CB 0.890 32.354 31.823 -0.599 0.000 1.000 392 V HN 0.691 nan 8.190 nan 0.000 0.456 393 F N 2.880 122.319 119.950 -0.852 0.000 2.566 393 F HA 0.238 4.766 4.527 0.001 0.000 0.349 393 F C 0.898 176.347 175.800 -0.585 0.000 1.245 393 F CA -0.704 56.752 58.000 -0.906 0.000 1.169 393 F CB -0.071 37.925 39.000 -1.673 0.000 1.470 393 F HN 0.424 nan 8.300 nan 0.000 0.634 394 D N 2.765 123.044 120.400 -0.202 0.000 2.508 394 D HA 0.101 4.742 4.640 0.001 0.000 0.224 394 D C 1.395 177.707 176.300 0.020 0.000 1.171 394 D CA 0.074 54.023 54.000 -0.086 0.000 1.006 394 D CB 0.236 40.987 40.800 -0.082 0.000 1.073 394 D HN 0.418 nan 8.370 nan 0.000 0.513 395 R N 1.669 122.213 120.500 0.074 0.000 2.148 395 R HA -0.031 4.310 4.340 0.001 0.000 0.227 395 R C 2.017 178.424 176.300 0.178 0.000 1.103 395 R CA 1.191 57.426 56.100 0.225 0.000 0.983 395 R CB 0.093 30.567 30.300 0.290 0.000 0.874 395 R HN 0.348 nan 8.270 nan 0.000 0.451 396 A N 0.794 123.685 122.820 0.119 0.000 2.015 396 A HA -0.097 4.223 4.320 0.001 0.000 0.219 396 A C 1.731 179.346 177.584 0.051 0.000 1.163 396 A CA 1.113 53.205 52.037 0.093 0.000 0.646 396 A CB -0.044 19.001 19.000 0.075 0.000 0.806 396 A HN 0.181 nan 8.150 nan 0.000 0.448 397 R N -1.896 118.616 120.500 0.020 0.000 2.472 397 R HA 0.229 4.569 4.340 0.001 0.000 0.279 397 R C -0.070 176.230 176.300 -0.000 0.000 0.953 397 R CA 0.172 56.258 56.100 -0.022 0.000 1.088 397 R CB 0.213 30.448 30.300 -0.108 0.000 1.197 397 R HN 0.411 nan 8.270 nan 0.000 0.536 398 K N 1.701 122.137 120.400 0.060 0.000 3.181 398 K HA -0.202 4.118 4.320 0.001 0.000 0.269 398 K C -1.233 175.420 176.600 0.090 0.000 1.097 398 K CA 0.748 57.090 56.287 0.093 0.000 0.783 398 K CB -0.675 31.857 32.500 0.053 0.000 1.267 398 K HN 0.448 nan 8.250 nan 0.000 0.484 399 R N -0.297 120.254 120.500 0.085 0.000 2.690 399 R HA 0.551 4.891 4.340 0.001 0.000 0.269 399 R C -1.189 175.151 176.300 0.068 0.000 1.037 399 R CA -1.126 55.030 56.100 0.092 0.000 0.877 399 R CB 1.067 31.390 30.300 0.039 0.000 1.255 399 R HN 0.061 nan 8.270 nan 0.000 0.467 400 I N 1.134 121.758 120.570 0.091 0.000 2.465 400 I HA 0.457 4.627 4.170 0.001 0.000 0.291 400 I C 0.151 176.192 176.117 -0.128 0.000 1.014 400 I CA -0.999 60.195 61.300 -0.177 0.000 1.093 400 I CB 2.307 40.110 38.000 -0.328 0.000 1.267 400 I HN 0.862 nan 8.210 nan 0.000 0.431 401 G N 5.244 113.739 108.800 -0.508 0.000 2.371 401 G HA2 0.697 4.657 3.960 0.001 0.000 0.326 401 G HA3 0.697 4.657 3.960 0.001 0.000 0.326 401 G C -1.322 173.057 174.900 -0.869 0.000 1.127 401 G CA -0.196 44.350 45.100 -0.922 0.000 0.885 401 G HN 0.344 nan 8.290 nan 0.000 0.477 402 F N 0.620 120.213 119.950 -0.595 0.000 2.547 402 F HA 0.707 5.235 4.527 0.001 0.000 0.316 402 F C 0.363 175.972 175.800 -0.319 0.000 1.121 402 F CA -0.481 57.270 58.000 -0.415 0.000 0.911 402 F CB 2.788 41.560 39.000 -0.380 0.000 1.179 402 F HN 0.719 nan 8.300 nan 0.000 0.443 403 A N 1.499 124.324 122.820 0.010 0.000 2.539 403 A HA 0.749 5.070 4.320 0.001 0.000 0.296 403 A C -1.031 176.765 177.584 0.352 0.000 1.073 403 A CA -0.923 51.181 52.037 0.112 0.000 0.700 403 A CB 1.271 20.194 19.000 -0.128 0.000 1.296 403 A HN 0.902 nan 8.150 nan 0.000 0.405 404 V N 0.412 120.524 119.914 0.330 0.000 2.599 404 V HA 0.485 4.605 4.120 0.001 0.000 0.300 404 V C 0.670 176.889 176.094 0.209 0.000 1.034 404 V CA 0.224 62.661 62.300 0.228 0.000 1.115 404 V CB 0.649 32.532 31.823 0.101 0.000 0.934 404 V HN 1.094 nan 8.190 nan 0.000 0.485 405 S N 3.911 119.678 115.700 0.111 0.000 2.549 405 S HA 0.489 4.959 4.470 0.001 0.000 0.279 405 S C 1.450 176.148 174.600 0.164 0.000 1.321 405 S CA -0.095 58.197 58.200 0.154 0.000 1.054 405 S CB 0.993 64.245 63.200 0.087 0.000 0.899 405 S HN 1.592 nan 8.310 nan 0.000 0.497 406 A N 3.292 126.168 122.820 0.093 0.000 2.186 406 A HA -0.064 4.257 4.320 0.001 0.000 0.219 406 A C 1.663 179.267 177.584 0.033 0.000 1.159 406 A CA 1.327 53.390 52.037 0.044 0.000 0.680 406 A CB -1.139 17.848 19.000 -0.021 0.000 0.787 406 A HN 1.325 nan 8.150 nan 0.000 0.467 407 c N -1.441 117.187 118.600 0.046 0.000 2.859 407 c HA 0.573 5.143 4.570 0.001 0.000 0.256 407 c C 0.429 174.540 174.090 0.035 0.000 1.660 407 c CA -0.436 55.904 56.329 0.018 0.000 1.755 407 c CB -2.267 40.247 42.510 0.008 0.000 3.127 407 c HN 0.661 nan 8.230 nan 0.000 0.494 408 H N -0.673 118.391 119.070 -0.010 0.000 2.551 408 H HA 0.665 5.222 4.556 0.001 0.000 0.358 408 H C -0.521 174.839 175.328 0.054 0.000 1.151 408 H CA -0.688 55.338 56.048 -0.036 0.000 1.374 408 H CB 0.698 30.375 29.762 -0.143 0.000 1.473 408 H HN 0.105 nan 8.280 nan 0.000 0.574 409 V N 4.188 124.070 119.914 -0.052 0.000 2.432 409 V HA 0.260 4.380 4.120 0.001 0.000 0.271 409 V C -0.099 175.910 176.094 -0.143 0.000 1.046 409 V CA 0.088 62.298 62.300 -0.151 0.000 0.945 409 V CB -0.641 31.110 31.823 -0.120 0.000 0.992 409 V HN 1.116 nan 8.190 nan 0.000 0.471 410 H N 1.790 120.645 119.070 -0.358 0.000 2.966 410 H HA 0.833 5.389 4.556 0.001 0.000 0.330 410 H C -1.172 173.976 175.328 -0.300 0.000 1.292 410 H CA -1.139 54.722 56.048 -0.312 0.000 1.127 410 H CB 1.426 31.031 29.762 -0.261 0.000 1.863 410 H HN 0.555 nan 8.280 nan 0.000 0.543 411 D N -0.949 119.342 120.400 -0.181 0.000 2.621 411 D HA 0.208 4.849 4.640 0.001 0.000 0.255 411 D C 0.109 176.346 176.300 -0.105 0.000 1.122 411 D CA -0.898 52.980 54.000 -0.204 0.000 1.096 411 D CB 0.813 41.534 40.800 -0.132 0.000 1.282 411 D HN 0.717 nan 8.370 nan 0.000 0.619 412 E N -0.904 119.125 120.200 -0.285 0.000 2.403 412 E HA 0.184 4.534 4.350 0.001 0.000 0.188 412 E C 0.230 176.532 176.600 -0.496 0.000 1.056 412 E CA 0.021 56.218 56.400 -0.339 0.000 0.892 412 E CB -0.612 28.875 29.700 -0.355 0.000 1.049 412 E HN 0.381 nan 8.360 nan 0.000 0.465 413 F N 0.735 120.711 119.950 0.042 0.000 2.437 413 F HA 0.366 4.893 4.527 0.000 0.000 0.288 413 F C 1.001 176.826 175.800 0.041 0.000 1.085 413 F CA 0.060 58.084 58.000 0.040 0.000 1.430 413 F CB 0.265 39.289 39.000 0.041 0.000 1.120 413 F HN -0.167 nan 8.300 nan 0.000 0.556 414 R N -0.702 119.909 120.500 0.186 0.000 2.808 414 R HA 0.643 4.984 4.340 0.001 0.000 0.272 414 R C -0.918 175.439 176.300 0.096 0.000 0.995 414 R CA -0.617 55.559 56.100 0.127 0.000 0.917 414 R CB 2.215 32.588 30.300 0.122 0.000 1.217 414 R HN 0.008 nan 8.270 nan 0.000 0.471 415 T N -1.913 112.682 114.554 0.069 0.000 2.883 415 T HA 0.633 4.984 4.350 0.001 0.000 0.301 415 T C -0.244 174.461 174.700 0.008 0.000 1.158 415 T CA -0.999 61.150 62.100 0.081 0.000 1.007 415 T CB 1.764 70.622 68.868 -0.016 0.000 1.186 415 T HN 0.667 nan 8.240 nan 0.000 0.499 416 A N 0.820 123.550 122.820 -0.149 0.000 2.520 416 A HA 0.624 4.945 4.320 0.001 0.000 0.235 416 A C 0.557 178.045 177.584 -0.160 0.000 1.065 416 A CA 0.046 51.868 52.037 -0.357 0.000 0.764 416 A CB -0.693 17.721 19.000 -0.977 0.000 1.002 416 A HN 1.688 nan 8.150 nan 0.000 0.502 417 A N 1.264 124.102 122.820 0.030 0.000 2.475 417 A HA 0.675 4.995 4.320 0.001 0.000 0.301 417 A C -0.970 176.703 177.584 0.149 0.000 1.059 417 A CA -0.467 51.617 52.037 0.077 0.000 0.710 417 A CB 1.638 20.657 19.000 0.031 0.000 1.288 417 A HN 1.318 nan 8.150 nan 0.000 0.408 418 V N 1.597 121.573 119.914 0.104 0.000 2.483 418 V HA 0.568 4.689 4.120 0.001 0.000 0.297 418 V C -0.501 175.534 176.094 -0.098 0.000 1.027 418 V CA -0.354 61.937 62.300 -0.014 0.000 0.855 418 V CB 1.350 33.205 31.823 0.053 0.000 0.995 418 V HN 0.970 nan 8.190 nan 0.000 0.424 419 E N 2.313 122.365 120.200 -0.248 0.000 2.292 419 E HA 0.810 5.160 4.350 0.001 0.000 0.272 419 E C -0.043 176.287 176.600 -0.450 0.000 0.881 419 E CA -0.529 55.741 56.400 -0.217 0.000 0.754 419 E CB 2.788 32.508 29.700 0.032 0.000 1.201 419 E HN 0.922 nan 8.360 nan 0.000 0.425 420 G N 1.843 110.222 108.800 -0.702 0.000 2.489 420 G HA2 0.453 4.414 3.960 0.001 0.000 0.305 420 G HA3 0.453 4.414 3.960 0.001 0.000 0.305 420 G C -2.900 171.776 174.900 -0.374 0.000 1.311 420 G CA -0.733 43.902 45.100 -0.774 0.000 0.813 420 G HN 0.370 nan 8.290 nan 0.000 0.480 421 P HA 0.714 nan 4.420 nan 0.000 0.281 421 P C -1.423 175.597 177.300 -0.468 0.000 1.264 421 P CA -0.369 62.641 63.100 -0.149 0.000 0.824 421 P CB 1.327 33.121 31.700 0.158 0.000 1.092 422 F N -1.162 118.809 119.950 0.035 0.000 2.598 422 F HA 0.405 4.932 4.527 -0.000 0.000 0.327 422 F C 0.146 175.983 175.800 0.061 0.000 1.057 422 F CA -1.020 57.016 58.000 0.061 0.000 0.957 422 F CB 1.719 40.788 39.000 0.117 0.000 1.278 422 F HN -0.072 nan 8.300 nan 0.000 0.484 423 V N 1.099 121.151 119.914 0.230 0.000 2.394 423 V HA 0.558 4.678 4.120 0.001 0.000 0.282 423 V C -0.615 175.537 176.094 0.097 0.000 1.031 423 V CA -0.267 62.112 62.300 0.132 0.000 0.881 423 V CB 1.463 33.337 31.823 0.085 0.000 0.982 423 V HN 0.798 nan 8.190 nan 0.000 0.451 424 T N 5.983 120.579 114.554 0.071 0.000 3.109 424 T HA 0.489 4.840 4.350 0.001 0.000 0.311 424 T C -0.422 174.295 174.700 0.028 0.000 1.011 424 T CA -0.491 61.626 62.100 0.027 0.000 1.026 424 T CB 1.037 69.912 68.868 0.010 0.000 1.047 424 T HN 0.311 nan 8.240 nan 0.000 0.448 425 L N 2.263 123.495 121.223 0.015 0.000 2.464 425 L HA 0.289 4.630 4.340 0.001 0.000 0.264 425 L C 0.398 177.276 176.870 0.013 0.000 1.199 425 L CA -0.384 54.465 54.840 0.015 0.000 0.818 425 L CB 0.179 42.242 42.059 0.008 0.000 1.102 425 L HN 0.737 nan 8.230 nan 0.000 0.473 426 D N 1.554 121.963 120.400 0.015 0.000 2.686 426 D HA -0.235 4.406 4.640 0.001 0.000 0.235 426 D C 1.091 177.403 176.300 0.019 0.000 1.160 426 D CA 0.750 54.758 54.000 0.013 0.000 0.645 426 D CB -0.435 40.368 40.800 0.005 0.000 1.039 426 D HN 0.579 nan 8.370 nan 0.000 0.423 427 M N -0.475 119.141 119.600 0.027 0.000 2.159 427 M HA -0.167 4.314 4.480 0.001 0.000 0.263 427 M C 2.017 178.340 176.300 0.038 0.000 1.063 427 M CA 1.204 56.525 55.300 0.034 0.000 1.110 427 M CB -0.000 32.626 32.600 0.043 0.000 1.374 427 M HN -0.058 nan 8.290 nan 0.000 0.411 428 E N 0.886 121.106 120.200 0.034 0.000 2.097 428 E HA -0.203 4.147 4.350 0.001 0.000 0.196 428 E C 1.405 178.022 176.600 0.028 0.000 1.000 428 E CA 1.331 57.750 56.400 0.031 0.000 0.804 428 E CB -0.679 29.033 29.700 0.020 0.000 0.740 428 E HN 0.498 nan 8.360 nan 0.000 0.454 429 D N -0.449 119.963 120.400 0.020 0.000 2.378 429 D HA -0.085 4.555 4.640 0.001 0.000 0.222 429 D C 1.529 177.847 176.300 0.029 0.000 0.980 429 D CA 0.353 54.361 54.000 0.014 0.000 0.907 429 D CB -0.413 40.389 40.800 0.003 0.000 0.899 429 D HN 0.207 nan 8.370 nan 0.000 0.527 430 c N 0.668 119.294 118.600 0.044 0.000 2.456 430 c HA 0.159 4.729 4.570 0.001 0.000 0.279 430 c C 1.669 175.819 174.090 0.101 0.000 1.427 430 c CA -0.190 56.179 56.329 0.067 0.000 1.778 430 c CB -1.039 41.519 42.510 0.080 0.000 1.842 430 c HN 0.246 nan 8.230 nan 0.000 0.531 431 G N -0.747 108.109 108.800 0.093 0.000 2.364 431 G HA2 0.365 4.325 3.960 0.001 0.000 0.267 431 G HA3 0.365 4.325 3.960 0.001 0.000 0.267 431 G C -0.679 174.311 174.900 0.150 0.000 1.233 431 G CA -0.006 45.169 45.100 0.125 0.000 0.885 431 G HN 0.389 nan 8.290 nan 0.000 0.490 432 Y N 2.588 122.944 120.300 0.093 0.000 2.497 432 Y HA 0.155 4.705 4.550 0.001 0.000 0.334 432 Y C 0.737 176.683 175.900 0.078 0.000 1.199 432 Y CA 0.346 58.512 58.100 0.109 0.000 1.425 432 Y CB 0.549 39.109 38.460 0.167 0.000 1.291 432 Y HN 0.663 nan 8.280 nan 0.000 0.562 433 N N 0.000 118.306 118.700 -0.657 0.000 1.763 433 N HA 0.000 4.740 4.740 0.001 0.000 0.220 433 N CA 0.000 52.787 53.050 -0.439 0.000 0.885 433 N CB 0.000 38.341 38.487 -0.243 0.000 1.341 433 N HN 0.000 nan 8.380 nan 0.000 0.667