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 3fa4_1_K DATA FIRST_RESID 4 DATA SEQUENCE VTAATSLRRA LENPDSFIVA PGVYDGLSAR VALSAGFDAL YMTGAGTAAS DATA SEQUENCE VHGQADLGIC TLNDMRANAE MISNISPSTP VIADADTGYG GPIMVARTTE DATA SEQUENCE QYSRSGVAAF HIEDQVQXXX XXXXXXXILV DTDTYVTRIR AAVQARQRIG DATA SEQUENCE SDIVVIARTD SLQTHGYEES VARLRAARDA GADVGFLEGI TSREMARQVI DATA SEQUENCE QDLAGWPLLL NMVEHGATPS ISAAEAKEMG FRIIIFPFAA LGPAVAAMRE DATA SEQUENCE AMEKLKRDGI PGLDKEMTPQ MLFRVCGLDE SMKVDAQAGG 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.101 176.094 0.011 0.000 1.182 4 V CA 0.000 62.306 62.300 0.010 0.000 1.235 4 V CB 0.000 31.827 31.823 0.007 0.000 1.184 5 T N 2.831 117.395 114.554 0.016 0.000 2.916 5 T HA 0.788 5.138 4.350 -0.000 0.000 0.292 5 T C 1.127 175.840 174.700 0.021 0.000 1.055 5 T CA 0.716 62.827 62.100 0.018 0.000 1.009 5 T CB 1.888 70.770 68.868 0.023 0.000 1.118 5 T HN 2.184 nan 8.240 nan 0.000 0.497 6 A N 1.618 124.450 122.820 0.020 0.000 2.239 6 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 6 A C 2.208 179.810 177.584 0.030 0.000 1.171 6 A CA 1.314 53.364 52.037 0.022 0.000 0.768 6 A CB -0.908 18.103 19.000 0.018 0.000 0.790 6 A HN 1.014 nan 8.150 nan 0.000 0.478 7 A N -0.507 122.336 122.820 0.038 0.000 1.897 7 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 7 A C 2.262 179.870 177.584 0.040 0.000 1.181 7 A CA 2.061 54.127 52.037 0.049 0.000 0.620 7 A CB -1.062 17.978 19.000 0.066 0.000 0.821 7 A HN 0.407 nan 8.150 nan 0.000 0.443 8 T N 0.779 115.354 114.554 0.035 0.000 2.684 8 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 8 T C 2.320 177.035 174.700 0.025 0.000 1.036 8 T CA 2.141 64.259 62.100 0.029 0.000 1.148 8 T CB -0.513 68.371 68.868 0.026 0.000 0.863 8 T HN 0.767 nan 8.240 nan 0.000 0.436 9 S N 1.484 117.198 115.700 0.023 0.000 2.414 9 S HA 0.034 4.504 4.470 -0.000 0.000 0.227 9 S C 2.034 176.646 174.600 0.019 0.000 1.022 9 S CA 0.337 58.549 58.200 0.021 0.000 0.958 9 S CB -0.634 62.578 63.200 0.019 0.000 0.797 9 S HN 0.224 nan 8.310 nan 0.000 0.493 10 L N 2.085 123.320 121.223 0.020 0.000 2.042 10 L HA 0.093 4.432 4.340 -0.000 0.000 0.210 10 L C 2.717 179.594 176.870 0.012 0.000 1.076 10 L CA 1.841 56.690 54.840 0.015 0.000 0.749 10 L CB -0.915 41.154 42.059 0.018 0.000 0.893 10 L HN 0.355 nan 8.230 nan 0.000 0.432 11 R N -0.990 119.521 120.500 0.019 0.000 2.066 11 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 11 R C 2.408 178.720 176.300 0.020 0.000 1.131 11 R CA 1.223 57.334 56.100 0.020 0.000 0.955 11 R CB -0.120 30.197 30.300 0.028 0.000 0.851 11 R HN 0.312 nan 8.270 nan 0.000 0.432 12 R N -0.182 120.331 120.500 0.022 0.000 2.115 12 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 12 R C 2.216 178.528 176.300 0.021 0.000 1.111 12 R CA 1.164 57.278 56.100 0.022 0.000 0.976 12 R CB -0.262 30.051 30.300 0.021 0.000 0.870 12 R HN 0.253 nan 8.270 nan 0.000 0.445 13 A N 1.310 124.141 122.820 0.019 0.000 1.930 13 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 13 A C 2.130 179.725 177.584 0.019 0.000 1.175 13 A CA 0.964 53.013 52.037 0.020 0.000 0.627 13 A CB -0.370 18.639 19.000 0.016 0.000 0.815 13 A HN 0.166 nan 8.150 nan 0.000 0.443 14 L N -0.661 120.568 121.223 0.010 0.000 2.376 14 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 14 L C 2.195 179.075 176.870 0.017 0.000 1.133 14 L CA 0.837 55.680 54.840 0.005 0.000 0.816 14 L CB -0.315 41.734 42.059 -0.016 0.000 0.933 14 L HN 0.467 nan 8.230 nan 0.000 0.449 15 E N -0.632 119.582 120.200 0.023 0.000 2.230 15 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 15 E C 0.686 177.304 176.600 0.030 0.000 0.987 15 E CA -0.072 56.346 56.400 0.029 0.000 0.841 15 E CB 0.102 29.820 29.700 0.029 0.000 0.783 15 E HN 0.245 nan 8.360 nan 0.000 0.481 16 N N 1.694 120.412 118.700 0.029 0.000 2.420 16 N HA 0.010 4.750 4.740 -0.000 0.000 0.262 16 N C -1.867 173.664 175.510 0.036 0.000 1.144 16 N CA -1.633 51.436 53.050 0.031 0.000 0.952 16 N CB 1.150 39.655 38.487 0.031 0.000 1.081 16 N HN -0.123 nan 8.380 nan 0.000 0.480 17 P HA 0.011 nan 4.420 nan 0.000 0.230 17 P C 0.101 177.428 177.300 0.045 0.000 1.158 17 P CA 0.757 63.879 63.100 0.037 0.000 0.769 17 P CB 0.578 32.296 31.700 0.029 0.000 0.807 18 D N -0.819 119.609 120.400 0.047 0.000 2.305 18 D HA 0.018 4.658 4.640 -0.000 0.000 0.206 18 D C 0.446 176.798 176.300 0.087 0.000 0.974 18 D CA 0.588 54.620 54.000 0.054 0.000 0.871 18 D CB -0.188 40.636 40.800 0.041 0.000 0.947 18 D HN 0.077 nan 8.370 nan 0.000 0.516 19 S N 0.685 116.440 115.700 0.091 0.000 2.531 19 S HA 0.225 4.695 4.470 -0.000 0.000 0.279 19 S C -0.253 174.461 174.600 0.189 0.000 1.305 19 S CA -0.325 57.943 58.200 0.113 0.000 1.058 19 S CB 0.524 63.764 63.200 0.066 0.000 0.899 19 S HN 0.102 nan 8.310 nan 0.000 0.493 20 F N 4.002 123.968 119.950 0.026 0.000 2.529 20 F HA 0.580 5.107 4.527 0.000 0.000 0.320 20 F C -1.234 174.589 175.800 0.038 0.000 1.118 20 F CA -1.257 56.762 58.000 0.031 0.000 0.915 20 F CB 0.848 39.873 39.000 0.041 0.000 1.161 20 F HN 0.324 nan 8.300 nan 0.000 0.445 21 I N 7.165 127.337 120.570 -0.664 0.000 2.362 21 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 21 I C -0.859 174.899 176.117 -0.597 0.000 0.994 21 I CA -0.865 60.179 61.300 -0.426 0.000 1.158 21 I CB 1.371 39.221 38.000 -0.250 0.000 1.315 21 I HN 0.266 nan 8.210 nan 0.000 0.451 22 V N 5.765 125.530 119.914 -0.248 0.000 2.334 22 V HA 0.600 4.720 4.120 -0.000 0.000 0.281 22 V C 0.385 176.524 176.094 0.075 0.000 1.016 22 V CA -0.560 61.712 62.300 -0.047 0.000 0.832 22 V CB 1.430 33.394 31.823 0.236 0.000 0.999 22 V HN 0.855 nan 8.190 nan 0.000 0.439 23 A N 8.244 131.059 122.820 -0.008 0.000 2.293 23 A HA 0.840 5.160 4.320 -0.000 0.000 0.312 23 A C -2.614 174.991 177.584 0.035 0.000 1.309 23 A CA -1.701 50.341 52.037 0.009 0.000 0.839 23 A CB 0.956 19.965 19.000 0.016 0.000 1.155 23 A HN 0.562 nan 8.150 nan 0.000 0.501 24 P HA 0.250 nan 4.420 nan 0.000 0.272 24 P C 0.410 177.739 177.300 0.048 0.000 1.230 24 P CA 0.200 63.229 63.100 -0.118 0.000 0.788 24 P CB 0.945 32.275 31.700 -0.616 0.000 0.949 25 G N 0.594 109.485 108.800 0.152 0.000 2.325 25 G HA2 0.525 4.485 3.960 -0.000 0.000 0.298 25 G HA3 0.525 4.485 3.960 -0.000 0.000 0.298 25 G C -0.372 174.583 174.900 0.091 0.000 1.134 25 G CA -0.447 44.791 45.100 0.229 0.000 0.876 25 G HN 0.452 nan 8.290 nan 0.000 0.452 26 V N 1.320 121.247 119.914 0.022 0.000 2.735 26 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 26 V C 0.107 176.186 176.094 -0.024 0.000 1.061 26 V CA -1.081 61.194 62.300 -0.042 0.000 0.913 26 V CB 1.366 33.117 31.823 -0.120 0.000 1.005 26 V HN 0.840 nan 8.190 nan 0.000 0.428 27 Y N 1.087 121.333 120.300 -0.091 0.000 2.430 27 Y HA 0.634 5.184 4.550 -0.000 0.000 0.248 27 Y C 0.167 176.016 175.900 -0.085 0.000 1.108 27 Y CA -0.083 57.962 58.100 -0.091 0.000 1.264 27 Y CB 0.203 38.614 38.460 -0.082 0.000 1.172 27 Y HN 0.771 nan 8.280 nan 0.000 0.520 28 D N -1.031 119.093 120.400 -0.460 0.000 2.838 28 D HA 0.272 4.912 4.640 -0.000 0.000 0.334 28 D C 1.126 177.255 176.300 -0.286 0.000 1.315 28 D CA -0.278 53.520 54.000 -0.338 0.000 0.917 28 D CB 0.752 41.352 40.800 -0.334 0.000 1.435 28 D HN 0.009 nan 8.370 nan 0.000 0.517 29 G N -0.318 108.364 108.800 -0.197 0.000 2.403 29 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.216 29 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.216 29 G C 1.474 176.289 174.900 -0.140 0.000 1.154 29 G CA 0.378 45.392 45.100 -0.142 0.000 0.784 29 G HN 0.345 nan 8.290 nan 0.000 0.538 30 L N 1.455 122.582 121.223 -0.160 0.000 1.976 30 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 30 L C 3.411 180.185 176.870 -0.160 0.000 1.071 30 L CA 2.134 56.896 54.840 -0.130 0.000 0.746 30 L CB -0.545 41.446 42.059 -0.114 0.000 0.890 30 L HN 0.474 nan 8.230 nan 0.000 0.432 31 S N -0.239 115.287 115.700 -0.291 0.000 2.383 31 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 31 S C 2.033 176.530 174.600 -0.171 0.000 1.030 31 S CA 1.090 59.130 58.200 -0.267 0.000 1.002 31 S CB -0.551 62.359 63.200 -0.483 0.000 0.829 31 S HN 0.451 nan 8.310 nan 0.000 0.467 32 A N 2.774 125.489 122.820 -0.176 0.000 1.873 32 A HA 0.007 4.326 4.320 -0.000 0.000 0.215 32 A C 2.355 179.905 177.584 -0.056 0.000 1.186 32 A CA 1.095 53.067 52.037 -0.107 0.000 0.616 32 A CB -0.601 18.332 19.000 -0.111 0.000 0.823 32 A HN 0.361 nan 8.150 nan 0.000 0.442 33 R N -0.210 120.256 120.500 -0.057 0.000 2.133 33 R HA -0.169 4.171 4.340 -0.000 0.000 0.245 33 R C 2.138 178.436 176.300 -0.002 0.000 1.137 33 R CA 1.700 57.784 56.100 -0.026 0.000 0.947 33 R CB -1.553 28.731 30.300 -0.027 0.000 0.865 33 R HN 0.410 nan 8.270 nan 0.000 0.437 34 V N 1.024 120.931 119.914 -0.012 0.000 2.332 34 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 34 V C 2.553 178.682 176.094 0.059 0.000 1.055 34 V CA 1.947 64.256 62.300 0.015 0.000 1.038 34 V CB -0.918 30.905 31.823 -0.001 0.000 0.651 34 V HN 0.406 nan 8.190 nan 0.000 0.450 35 A N -0.395 122.452 122.820 0.044 0.000 1.902 35 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 35 A C 2.107 179.845 177.584 0.256 0.000 1.181 35 A CA 1.694 53.797 52.037 0.111 0.000 0.623 35 A CB -0.548 18.425 19.000 -0.043 0.000 0.818 35 A HN 0.396 nan 8.150 nan 0.000 0.443 36 L N -0.046 121.259 121.223 0.137 0.000 2.017 36 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 36 L C 2.793 179.719 176.870 0.093 0.000 1.073 36 L CA 2.051 56.964 54.840 0.120 0.000 0.745 36 L CB -1.334 40.760 42.059 0.058 0.000 0.894 36 L HN 0.339 nan 8.230 nan 0.000 0.432 37 S N -0.457 115.285 115.700 0.070 0.000 2.372 37 S HA -0.274 4.196 4.470 -0.000 0.000 0.227 37 S C 2.092 176.720 174.600 0.047 0.000 1.044 37 S CA 1.362 59.590 58.200 0.047 0.000 1.050 37 S CB -0.426 62.798 63.200 0.039 0.000 0.901 37 S HN 0.544 nan 8.310 nan 0.000 0.447 38 A N 0.035 122.913 122.820 0.098 0.000 2.076 38 A HA 0.223 4.543 4.320 -0.000 0.000 0.220 38 A C 1.775 179.296 177.584 -0.105 0.000 1.160 38 A CA 1.703 53.781 52.037 0.067 0.000 0.653 38 A CB -0.869 18.296 19.000 0.274 0.000 0.801 38 A HN 1.187 nan 8.150 nan 0.000 0.455 39 G N -3.189 105.578 108.800 -0.055 0.000 2.154 39 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.186 39 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.186 39 G C -0.022 174.772 174.900 -0.177 0.000 1.000 39 G CA -0.201 44.819 45.100 -0.133 0.000 0.664 39 G HN 0.309 nan 8.290 nan 0.000 0.513 40 F N 1.211 121.170 119.950 0.014 0.000 2.471 40 F HA 0.374 4.901 4.527 0.000 0.000 0.353 40 F C 1.204 177.014 175.800 0.017 0.000 1.113 40 F CA 0.131 58.144 58.000 0.022 0.000 1.262 40 F CB 0.754 39.772 39.000 0.031 0.000 1.146 40 F HN -0.051 nan 8.300 nan 0.000 0.578 41 D N 1.811 122.340 120.400 0.215 0.000 2.368 41 D HA 0.361 5.001 4.640 -0.000 0.000 0.218 41 D C -0.003 176.356 176.300 0.098 0.000 1.112 41 D CA 0.357 54.425 54.000 0.114 0.000 0.834 41 D CB 0.517 41.361 40.800 0.073 0.000 0.953 41 D HN 0.470 nan 8.370 nan 0.000 0.505 42 A N 0.128 123.023 122.820 0.125 0.000 2.608 42 A HA 0.680 5.000 4.320 -0.000 0.000 0.292 42 A C -1.650 175.974 177.584 0.066 0.000 1.066 42 A CA -0.603 51.478 52.037 0.073 0.000 0.676 42 A CB 1.036 20.060 19.000 0.040 0.000 1.277 42 A HN 0.055 nan 8.150 nan 0.000 0.413 43 L N 0.194 121.445 121.223 0.045 0.000 2.327 43 L HA 0.668 5.008 4.340 -0.000 0.000 0.258 43 L C -1.287 175.639 176.870 0.093 0.000 1.024 43 L CA -0.830 54.029 54.840 0.031 0.000 0.825 43 L CB 2.306 44.359 42.059 -0.009 0.000 1.386 43 L HN 0.818 nan 8.230 nan 0.000 0.417 44 Y N 2.019 122.304 120.300 -0.025 0.000 2.338 44 Y HA 0.492 5.042 4.550 -0.000 0.000 0.333 44 Y C -0.670 175.246 175.900 0.028 0.000 0.968 44 Y CA -1.018 57.088 58.100 0.010 0.000 1.123 44 Y CB 1.787 40.252 38.460 0.009 0.000 1.165 44 Y HN 0.534 nan 8.280 nan 0.000 0.452 45 M N 7.080 126.282 119.600 -0.664 0.000 2.135 45 M HA 0.195 4.675 4.480 -0.000 0.000 0.345 45 M C -0.246 175.559 176.300 -0.825 0.000 1.340 45 M CA -0.096 54.866 55.300 -0.563 0.000 1.162 45 M CB 0.378 32.797 32.600 -0.301 0.000 1.570 45 M HN 0.892 nan 8.290 nan 0.000 0.454 46 T N 3.133 117.400 114.554 -0.478 0.000 2.901 46 T HA 0.329 4.678 4.350 -0.000 0.000 0.301 46 T C 1.141 175.839 174.700 -0.003 0.000 1.012 46 T CA 0.325 62.351 62.100 -0.123 0.000 1.135 46 T CB 0.998 69.952 68.868 0.143 0.000 0.936 46 T HN 0.877 nan 8.240 nan 0.000 0.539 47 G N 2.864 111.725 108.800 0.101 0.000 2.411 47 G HA2 0.152 4.112 3.960 -0.000 0.000 0.213 47 G HA3 0.152 4.112 3.960 -0.000 0.000 0.213 47 G C 1.788 176.764 174.900 0.127 0.000 1.166 47 G CA 0.612 45.785 45.100 0.122 0.000 0.802 47 G HN 0.932 nan 8.290 nan 0.000 0.533 48 A N 1.045 123.955 122.820 0.149 0.000 1.940 48 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 48 A C 2.627 180.254 177.584 0.073 0.000 1.176 48 A CA 2.208 54.323 52.037 0.131 0.000 0.631 48 A CB -1.013 18.093 19.000 0.176 0.000 0.814 48 A HN 0.485 nan 8.150 nan 0.000 0.446 49 G N -1.214 107.617 108.800 0.052 0.000 2.414 49 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.215 49 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.215 49 G C 1.764 176.672 174.900 0.015 0.000 1.188 49 G CA 1.895 46.970 45.100 -0.042 0.000 0.783 49 G HN 0.609 nan 8.290 nan 0.000 0.537 50 T N 0.432 115.031 114.554 0.075 0.000 2.915 50 T HA 0.148 4.498 4.350 -0.000 0.000 0.269 50 T C 2.535 177.259 174.700 0.039 0.000 1.071 50 T CA 1.935 64.071 62.100 0.061 0.000 1.132 50 T CB -0.335 68.550 68.868 0.029 0.000 0.878 50 T HN 0.299 nan 8.240 nan 0.000 0.479 51 A N 1.142 124.011 122.820 0.082 0.000 1.898 51 A HA 0.378 4.698 4.320 -0.000 0.000 0.216 51 A C 2.844 180.485 177.584 0.095 0.000 1.181 51 A CA 1.764 53.885 52.037 0.140 0.000 0.620 51 A CB -1.419 17.669 19.000 0.147 0.000 0.819 51 A HN 0.741 nan 8.150 nan 0.000 0.442 52 A N -0.891 121.947 122.820 0.030 0.000 1.883 52 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 52 A C 2.516 180.081 177.584 -0.031 0.000 1.186 52 A CA 2.348 54.372 52.037 -0.021 0.000 0.624 52 A CB -0.978 17.959 19.000 -0.106 0.000 0.822 52 A HN 0.492 nan 8.150 nan 0.000 0.444 53 S N -1.100 114.581 115.700 -0.031 0.000 2.348 53 S HA -0.071 4.398 4.470 -0.000 0.000 0.219 53 S C 1.869 176.457 174.600 -0.019 0.000 1.033 53 S CA 1.339 59.555 58.200 0.027 0.000 0.974 53 S CB -0.363 62.964 63.200 0.212 0.000 0.868 53 S HN 0.268 nan 8.310 nan 0.000 0.459 54 V N 1.230 121.085 119.914 -0.099 0.000 2.667 54 V HA -0.029 4.091 4.120 -0.000 0.000 0.252 54 V C 1.615 177.467 176.094 -0.402 0.000 1.065 54 V CA 1.470 63.601 62.300 -0.282 0.000 1.083 54 V CB -0.515 31.058 31.823 -0.418 0.000 0.692 54 V HN 0.571 nan 8.190 nan 0.000 0.468 55 H N -1.345 117.736 119.070 0.018 0.000 3.457 55 H HA 0.292 4.848 4.556 -0.000 0.000 0.255 55 H C 1.865 177.200 175.328 0.011 0.000 1.082 55 H CA 0.667 56.724 56.048 0.014 0.000 1.189 55 H CB 0.798 30.570 29.762 0.016 0.000 1.511 55 H HN 0.397 nan 8.280 nan 0.000 0.527 56 G N 2.123 110.982 108.800 0.098 0.000 2.249 56 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.273 56 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.273 56 G C 0.079 175.018 174.900 0.065 0.000 1.036 56 G CA 0.333 45.469 45.100 0.060 0.000 0.824 56 G HN 0.263 nan 8.290 nan 0.000 0.504 57 Q N -1.074 118.778 119.800 0.086 0.000 2.495 57 Q HA 0.796 5.136 4.340 -0.000 0.000 0.283 57 Q C 0.497 176.533 176.000 0.060 0.000 1.097 57 Q CA -0.149 55.694 55.803 0.067 0.000 0.836 57 Q CB 1.830 30.606 28.738 0.064 0.000 1.426 57 Q HN 0.748 nan 8.270 nan 0.000 0.459 58 A N 0.473 123.323 122.820 0.051 0.000 2.296 58 A HA 0.133 4.452 4.320 -0.000 0.000 0.264 58 A C -0.135 177.488 177.584 0.066 0.000 1.097 58 A CA -0.185 51.886 52.037 0.056 0.000 0.811 58 A CB 0.037 19.065 19.000 0.046 0.000 1.072 58 A HN 0.613 nan 8.150 nan 0.000 0.495 59 D N 0.467 120.912 120.400 0.075 0.000 2.455 59 D HA 0.298 4.938 4.640 -0.000 0.000 0.234 59 D C -0.006 176.334 176.300 0.066 0.000 1.224 59 D CA 0.360 54.411 54.000 0.084 0.000 0.999 59 D CB -0.470 40.390 40.800 0.100 0.000 1.072 59 D HN 0.367 nan 8.370 nan 0.000 0.514 60 L N 1.760 123.017 121.223 0.057 0.000 3.110 60 L HA 0.364 4.704 4.340 -0.000 0.000 0.266 60 L C 1.339 178.233 176.870 0.040 0.000 1.257 60 L CA -0.489 54.375 54.840 0.040 0.000 1.038 60 L CB 0.249 42.324 42.059 0.026 0.000 1.395 60 L HN 0.460 nan 8.230 nan 0.000 0.566 61 G N 1.155 109.990 108.800 0.059 0.000 2.295 61 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 61 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 61 G C 0.722 175.659 174.900 0.062 0.000 1.055 61 G CA 0.563 45.703 45.100 0.068 0.000 0.922 61 G HN 0.411 nan 8.290 nan 0.000 0.503 62 I N -0.669 119.932 120.570 0.052 0.000 3.339 62 I HA 0.148 4.318 4.170 -0.000 0.000 0.285 62 I C 1.235 177.328 176.117 -0.038 0.000 1.201 62 I CA 0.471 61.759 61.300 -0.020 0.000 1.434 62 I CB -0.050 37.914 38.000 -0.059 0.000 1.152 62 I HN 0.277 nan 8.210 nan 0.000 0.443 63 C N 3.533 122.894 119.300 0.102 0.000 2.629 63 C HA 0.292 4.752 4.460 -0.000 0.000 0.410 63 C C 1.347 176.406 174.990 0.114 0.000 1.339 63 C CA -0.405 58.724 59.018 0.186 0.000 1.810 63 C CB -0.530 27.338 27.740 0.213 0.000 2.549 63 C HN 0.546 nan 8.230 nan 0.000 0.589 64 T N 1.274 115.854 114.554 0.043 0.000 2.810 64 T HA 0.283 4.633 4.350 -0.000 0.000 0.277 64 T C 1.097 175.581 174.700 -0.360 0.000 0.973 64 T CA -0.674 61.384 62.100 -0.070 0.000 0.949 64 T CB 0.455 69.299 68.868 -0.040 0.000 1.075 64 T HN 0.415 nan 8.240 nan 0.000 0.537 65 L N 1.566 122.455 121.223 -0.557 0.000 1.989 65 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 65 L C 2.171 178.857 176.870 -0.307 0.000 1.071 65 L CA 2.017 56.425 54.840 -0.720 0.000 0.749 65 L CB -1.832 39.945 42.059 -0.469 0.000 0.890 65 L HN 0.783 nan 8.230 nan 0.000 0.431 66 N N 0.335 118.933 118.700 -0.170 0.000 2.106 66 N HA -0.272 4.468 4.740 -0.000 0.000 0.200 66 N C 1.460 176.924 175.510 -0.076 0.000 1.014 66 N CA 2.163 55.159 53.050 -0.090 0.000 0.891 66 N CB -0.640 37.816 38.487 -0.051 0.000 1.069 66 N HN 0.514 nan 8.380 nan 0.000 0.490 67 D N -0.232 120.132 120.400 -0.059 0.000 2.097 67 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 67 D C 1.964 178.231 176.300 -0.054 0.000 0.989 67 D CA 0.950 54.931 54.000 -0.032 0.000 0.827 67 D CB -0.264 40.578 40.800 0.070 0.000 0.966 67 D HN 0.245 nan 8.370 nan 0.000 0.456 68 M N 0.311 119.870 119.600 -0.068 0.000 2.132 68 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 68 M C 2.190 178.476 176.300 -0.024 0.000 1.065 68 M CA 0.897 56.190 55.300 -0.012 0.000 1.122 68 M CB -0.758 31.864 32.600 0.037 0.000 1.365 68 M HN 0.003 nan 8.290 nan 0.000 0.411 69 R N 0.454 120.947 120.500 -0.011 0.000 2.096 69 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 69 R C 1.987 178.217 176.300 -0.118 0.000 1.127 69 R CA 1.694 57.772 56.100 -0.037 0.000 0.968 69 R CB -0.283 30.035 30.300 0.029 0.000 0.861 69 R HN 0.344 nan 8.270 nan 0.000 0.440 70 A N 0.979 123.745 122.820 -0.090 0.000 1.873 70 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 70 A C 1.961 179.483 177.584 -0.104 0.000 1.186 70 A CA 1.652 53.636 52.037 -0.088 0.000 0.616 70 A CB -0.666 18.291 19.000 -0.071 0.000 0.823 70 A HN 0.387 nan 8.150 nan 0.000 0.442 71 N N 0.150 118.786 118.700 -0.107 0.000 2.084 71 N HA -0.080 4.660 4.740 -0.000 0.000 0.190 71 N C 1.817 177.235 175.510 -0.153 0.000 1.030 71 N CA 1.743 54.724 53.050 -0.115 0.000 0.849 71 N CB -0.403 38.027 38.487 -0.094 0.000 1.012 71 N HN 0.389 nan 8.380 nan 0.000 0.423 72 A N 0.434 123.126 122.820 -0.213 0.000 1.908 72 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 72 A C 2.138 179.573 177.584 -0.248 0.000 1.181 72 A CA 1.825 53.677 52.037 -0.308 0.000 0.627 72 A CB -0.683 17.932 19.000 -0.643 0.000 0.818 72 A HN 0.522 nan 8.150 nan 0.000 0.445 73 E N -0.662 119.409 120.200 -0.214 0.000 2.112 73 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 73 E C 2.040 178.571 176.600 -0.114 0.000 0.979 73 E CA 1.437 57.744 56.400 -0.154 0.000 0.814 73 E CB -0.158 29.467 29.700 -0.125 0.000 0.762 73 E HN 0.722 nan 8.360 nan 0.000 0.460 74 M N -0.200 119.335 119.600 -0.109 0.000 2.229 74 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 74 M C 1.740 177.985 176.300 -0.092 0.000 1.063 74 M CA 1.530 56.775 55.300 -0.090 0.000 1.114 74 M CB -0.358 32.192 32.600 -0.084 0.000 1.387 74 M HN 0.052 nan 8.290 nan 0.000 0.420 75 I N 0.220 120.725 120.570 -0.108 0.000 2.252 75 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 75 I C 2.106 178.171 176.117 -0.086 0.000 1.102 75 I CA 1.153 62.391 61.300 -0.103 0.000 1.385 75 I CB -0.410 37.517 38.000 -0.122 0.000 1.064 75 I HN 0.380 nan 8.210 nan 0.000 0.414 76 S N 0.469 116.113 115.700 -0.094 0.000 2.447 76 S HA -0.052 4.418 4.470 -0.000 0.000 0.233 76 S C 1.368 175.937 174.600 -0.052 0.000 1.006 76 S CA 0.940 59.096 58.200 -0.073 0.000 0.957 76 S CB -0.193 62.953 63.200 -0.089 0.000 0.773 76 S HN 0.455 nan 8.310 nan 0.000 0.507 77 N N 0.304 118.971 118.700 -0.055 0.000 2.177 77 N HA 0.308 5.048 4.740 -0.000 0.000 0.218 77 N C 0.962 176.449 175.510 -0.038 0.000 1.182 77 N CA -0.004 53.020 53.050 -0.042 0.000 0.882 77 N CB 0.337 38.797 38.487 -0.044 0.000 1.052 77 N HN 0.327 nan 8.380 nan 0.000 0.519 78 I N 0.043 120.588 120.570 -0.042 0.000 2.264 78 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 78 I C 0.843 176.946 176.117 -0.023 0.000 1.111 78 I CA 1.245 62.523 61.300 -0.035 0.000 1.382 78 I CB 0.152 38.128 38.000 -0.040 0.000 1.060 78 I HN -0.042 nan 8.210 nan 0.000 0.418 79 S N -0.446 115.243 115.700 -0.018 0.000 2.381 79 S HA 0.327 4.797 4.470 -0.000 0.000 0.193 79 S C -1.951 172.645 174.600 -0.008 0.000 1.287 79 S CA -1.248 56.947 58.200 -0.008 0.000 1.199 79 S CB 0.689 63.890 63.200 0.001 0.000 1.214 79 S HN -0.170 nan 8.310 nan 0.000 0.444 80 P HA -0.118 nan 4.420 nan 0.000 0.218 80 P C 1.344 178.644 177.300 -0.001 0.000 1.146 80 P CA 1.247 64.342 63.100 -0.009 0.000 0.813 80 P CB 0.002 31.696 31.700 -0.009 0.000 0.778 81 S N -3.348 112.354 115.700 0.003 0.000 2.527 81 S HA 0.035 4.505 4.470 -0.000 0.000 0.222 81 S C 0.894 175.503 174.600 0.014 0.000 0.985 81 S CA 0.242 58.448 58.200 0.009 0.000 0.921 81 S CB -1.149 62.056 63.200 0.009 0.000 0.772 81 S HN 0.025 nan 8.310 nan 0.000 0.529 82 T N 5.093 119.655 114.554 0.014 0.000 2.729 82 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 82 T C -2.742 171.970 174.700 0.020 0.000 0.928 82 T CA -1.124 60.989 62.100 0.023 0.000 1.045 82 T CB 1.025 69.909 68.868 0.028 0.000 0.902 82 T HN 0.153 nan 8.240 nan 0.000 0.500 83 P HA 0.303 nan 4.420 nan 0.000 0.276 83 P C -0.936 176.380 177.300 0.026 0.000 1.230 83 P CA -0.446 62.668 63.100 0.024 0.000 0.776 83 P CB 0.649 32.364 31.700 0.025 0.000 0.888 84 V N 5.475 125.401 119.914 0.020 0.000 2.417 84 V HA 0.362 4.482 4.120 -0.000 0.000 0.291 84 V C 0.229 176.351 176.094 0.046 0.000 1.024 84 V CA -0.468 61.840 62.300 0.013 0.000 0.861 84 V CB 1.290 33.093 31.823 -0.033 0.000 0.985 84 V HN 0.391 nan 8.190 nan 0.000 0.436 85 I N 4.464 125.089 120.570 0.091 0.000 2.339 85 I HA 0.730 4.900 4.170 -0.000 0.000 0.290 85 I C 0.327 176.535 176.117 0.151 0.000 0.994 85 I CA -0.221 61.188 61.300 0.181 0.000 1.191 85 I CB 1.570 39.732 38.000 0.270 0.000 1.343 85 I HN 0.668 nan 8.210 nan 0.000 0.458 86 A N 4.444 127.347 122.820 0.139 0.000 2.365 86 A HA 0.449 4.769 4.320 -0.000 0.000 0.318 86 A C -0.742 176.849 177.584 0.012 0.000 1.091 86 A CA -0.650 51.390 52.037 0.005 0.000 0.763 86 A CB 1.184 20.141 19.000 -0.073 0.000 1.248 86 A HN 0.653 nan 8.150 nan 0.000 0.442 87 D N 1.722 122.037 120.400 -0.141 0.000 2.487 87 D HA 0.297 4.937 4.640 -0.000 0.000 0.243 87 D C 0.659 177.019 176.300 0.099 0.000 1.154 87 D CA 1.143 55.012 54.000 -0.218 0.000 0.876 87 D CB 0.876 41.702 40.800 0.044 0.000 1.161 87 D HN 0.570 nan 8.370 nan 0.000 0.478 88 A N 4.198 127.065 122.820 0.079 0.000 2.701 88 A HA 0.189 4.509 4.320 -0.000 0.000 0.297 88 A C 0.892 178.456 177.584 -0.034 0.000 1.197 88 A CA -0.307 51.821 52.037 0.152 0.000 0.963 88 A CB 0.071 19.078 19.000 0.012 0.000 1.175 88 A HN 0.662 nan 8.150 nan 0.000 0.531 89 D N 0.362 120.774 120.400 0.020 0.000 3.698 89 D HA -0.281 4.359 4.640 -0.000 0.000 0.157 89 D C 1.420 177.631 176.300 -0.148 0.000 0.888 89 D CA 2.939 56.894 54.000 -0.074 0.000 0.917 89 D CB -0.915 39.798 40.800 -0.144 0.000 0.441 89 D HN 0.642 nan 8.370 nan 0.000 0.390 90 T N -2.578 111.793 114.554 -0.305 0.000 3.086 90 T HA 0.440 4.790 4.350 -0.000 0.000 0.250 90 T C 1.376 175.918 174.700 -0.263 0.000 1.074 90 T CA 1.075 63.056 62.100 -0.197 0.000 0.988 90 T CB 0.566 69.353 68.868 -0.135 0.000 0.988 90 T HN 1.075 nan 8.240 nan 0.000 0.530 91 G N 1.183 109.652 108.800 -0.552 0.000 2.157 91 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.239 91 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.239 91 G C 0.438 175.184 174.900 -0.257 0.000 0.982 91 G CA -0.047 44.829 45.100 -0.373 0.000 0.650 91 G HN 0.677 nan 8.290 nan 0.000 0.527 92 Y N -2.212 118.073 120.300 -0.025 0.000 4.729 92 Y HA -0.039 4.511 4.550 -0.000 0.000 0.239 92 Y C 1.723 177.614 175.900 -0.016 0.000 1.043 92 Y CA 1.833 59.920 58.100 -0.022 0.000 2.045 92 Y CB -1.532 36.905 38.460 -0.037 0.000 1.599 92 Y HN 1.973 nan 8.280 nan 0.000 0.655 93 G N -1.370 107.445 108.800 0.024 0.000 2.403 93 G HA2 0.441 4.401 3.960 -0.000 0.000 0.223 93 G HA3 0.441 4.401 3.960 -0.000 0.000 0.223 93 G C 0.201 175.105 174.900 0.007 0.000 1.287 93 G CA -0.195 44.919 45.100 0.023 0.000 0.982 93 G HN 0.744 nan 8.290 nan 0.000 0.471 94 G N -0.009 108.799 108.800 0.012 0.000 2.570 94 G HA2 0.484 4.444 3.960 -0.000 0.000 0.276 94 G HA3 0.484 4.444 3.960 -0.000 0.000 0.276 94 G C -0.748 174.156 174.900 0.006 0.000 1.346 94 G CA 0.274 45.378 45.100 0.008 0.000 1.034 94 G HN 0.468 nan 8.290 nan 0.000 0.512 95 P HA -0.146 nan 4.420 nan 0.000 0.216 95 P C 2.058 179.362 177.300 0.006 0.000 1.154 95 P CA 0.816 63.919 63.100 0.004 0.000 0.865 95 P CB 0.086 31.787 31.700 0.002 0.000 0.789 96 I N -1.685 118.889 120.570 0.007 0.000 2.151 96 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 96 I C 2.154 178.276 176.117 0.008 0.000 1.080 96 I CA 1.841 63.145 61.300 0.007 0.000 1.339 96 I CB -1.359 36.646 38.000 0.007 0.000 1.039 96 I HN 0.057 nan 8.210 nan 0.000 0.409 97 M N -0.428 119.181 119.600 0.014 0.000 2.349 97 M HA -0.054 4.426 4.480 -0.000 0.000 0.266 97 M C 2.418 178.728 176.300 0.017 0.000 1.076 97 M CA 0.876 56.191 55.300 0.026 0.000 1.126 97 M CB -0.739 31.891 32.600 0.051 0.000 1.392 97 M HN 0.060 nan 8.290 nan 0.000 0.440 98 V N 0.729 120.645 119.914 0.004 0.000 2.261 98 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 98 V C 2.750 178.832 176.094 -0.020 0.000 1.047 98 V CA 1.957 64.252 62.300 -0.007 0.000 1.015 98 V CB -1.457 30.375 31.823 0.015 0.000 0.642 98 V HN 0.462 nan 8.190 nan 0.000 0.446 99 A N 0.273 123.092 122.820 -0.002 0.000 1.883 99 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 99 A C 2.378 179.948 177.584 -0.023 0.000 1.186 99 A CA 2.085 54.122 52.037 0.001 0.000 0.624 99 A CB -0.536 18.469 19.000 0.008 0.000 0.822 99 A HN 0.538 nan 8.150 nan 0.000 0.444 100 R N -1.054 119.430 120.500 -0.027 0.000 2.115 100 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 100 R C 2.200 178.453 176.300 -0.079 0.000 1.111 100 R CA 1.619 57.698 56.100 -0.035 0.000 0.976 100 R CB -0.784 29.504 30.300 -0.019 0.000 0.870 100 R HN 0.554 nan 8.270 nan 0.000 0.445 101 T N 0.596 115.070 114.554 -0.133 0.000 2.708 101 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 101 T C 1.902 176.321 174.700 -0.468 0.000 1.037 101 T CA 1.884 63.787 62.100 -0.329 0.000 1.146 101 T CB -0.367 68.270 68.868 -0.385 0.000 0.865 101 T HN 0.275 nan 8.240 nan 0.000 0.435 102 T N 2.025 116.361 114.554 -0.362 0.000 2.699 102 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 102 T C 1.950 176.607 174.700 -0.071 0.000 1.036 102 T CA 1.501 63.453 62.100 -0.246 0.000 1.147 102 T CB -0.268 68.633 68.868 0.055 0.000 0.862 102 T HN 0.547 nan 8.240 nan 0.000 0.446 103 E N 0.475 120.651 120.200 -0.039 0.000 2.060 103 E HA -0.035 4.315 4.350 -0.000 0.000 0.189 103 E C 2.636 179.249 176.600 0.022 0.000 0.974 103 E CA 0.570 56.975 56.400 0.009 0.000 0.808 103 E CB -0.048 29.655 29.700 0.004 0.000 0.768 103 E HN 0.502 nan 8.360 nan 0.000 0.453 104 Q N -0.024 119.785 119.800 0.015 0.000 2.002 104 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 104 Q C 2.020 178.086 176.000 0.110 0.000 0.988 104 Q CA 1.522 57.354 55.803 0.049 0.000 0.843 104 Q CB -0.312 28.455 28.738 0.047 0.000 0.908 104 Q HN 0.308 nan 8.270 nan 0.000 0.420 105 Y N 0.928 121.142 120.300 -0.145 0.000 2.132 105 Y HA -0.297 4.253 4.550 -0.000 0.000 0.280 105 Y C 2.696 178.564 175.900 -0.053 0.000 1.193 105 Y CA 1.458 59.473 58.100 -0.141 0.000 1.157 105 Y CB -0.648 37.623 38.460 -0.317 0.000 0.966 105 Y HN 0.074 nan 8.280 nan 0.000 0.511 106 S N -0.555 115.219 115.700 0.124 0.000 2.355 106 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 106 S C 2.001 176.631 174.600 0.051 0.000 1.031 106 S CA 1.131 59.389 58.200 0.097 0.000 0.993 106 S CB -0.206 63.052 63.200 0.097 0.000 0.859 106 S HN 0.429 nan 8.310 nan 0.000 0.453 107 R N 1.272 121.793 120.500 0.035 0.000 2.148 107 R HA 0.094 4.434 4.340 -0.000 0.000 0.227 107 R C 1.994 178.292 176.300 -0.004 0.000 1.103 107 R CA 1.078 57.187 56.100 0.015 0.000 0.983 107 R CB -0.343 29.964 30.300 0.011 0.000 0.874 107 R HN 0.224 nan 8.270 nan 0.000 0.451 108 S N -0.013 115.677 115.700 -0.018 0.000 2.595 108 S HA 0.016 4.486 4.470 -0.000 0.000 0.235 108 S C 1.244 175.810 174.600 -0.056 0.000 0.974 108 S CA 0.776 58.943 58.200 -0.055 0.000 0.942 108 S CB 0.222 63.356 63.200 -0.110 0.000 0.766 108 S HN 0.673 nan 8.310 nan 0.000 0.536 109 G N 1.359 110.144 108.800 -0.025 0.000 2.198 109 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 109 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 109 G C 0.145 175.034 174.900 -0.018 0.000 1.025 109 G CA 0.156 45.248 45.100 -0.013 0.000 0.769 109 G HN 0.433 nan 8.290 nan 0.000 0.507 110 V N 0.098 119.992 119.914 -0.032 0.000 2.599 110 V HA 0.348 4.468 4.120 -0.000 0.000 0.300 110 V C 1.740 177.879 176.094 0.074 0.000 1.034 110 V CA 1.022 63.312 62.300 -0.017 0.000 1.115 110 V CB 1.001 32.763 31.823 -0.102 0.000 0.934 110 V HN 0.830 nan 8.190 nan 0.000 0.485 111 A N 4.054 126.916 122.820 0.071 0.000 1.975 111 A HA 0.631 4.951 4.320 -0.000 0.000 0.215 111 A C 1.026 178.681 177.584 0.118 0.000 1.170 111 A CA 1.044 53.129 52.037 0.081 0.000 0.656 111 A CB 0.072 19.103 19.000 0.051 0.000 0.821 111 A HN 1.265 nan 8.150 nan 0.000 0.449 112 A N -1.071 121.846 122.820 0.161 0.000 2.594 112 A HA 0.680 5.000 4.320 -0.000 0.000 0.295 112 A C -0.880 176.902 177.584 0.329 0.000 1.071 112 A CA -0.491 51.652 52.037 0.178 0.000 0.685 112 A CB 0.656 19.715 19.000 0.098 0.000 1.285 112 A HN 1.145 nan 8.150 nan 0.000 0.405 113 F N -0.620 119.441 119.950 0.185 0.000 2.626 113 F HA 0.852 5.378 4.527 -0.000 0.000 0.311 113 F C -0.670 175.253 175.800 0.204 0.000 1.088 113 F CA -0.913 57.204 58.000 0.195 0.000 0.949 113 F CB 1.175 40.351 39.000 0.294 0.000 1.322 113 F HN 0.831 nan 8.300 nan 0.000 0.461 114 H N 0.392 119.619 119.070 0.262 0.000 2.524 114 H HA 0.819 5.375 4.556 -0.000 0.000 0.353 114 H C -1.600 173.834 175.328 0.177 0.000 1.136 114 H CA -1.412 54.718 56.048 0.137 0.000 1.193 114 H CB 1.751 31.652 29.762 0.232 0.000 1.558 114 H HN 0.750 nan 8.280 nan 0.000 0.515 115 I N 2.536 123.265 120.570 0.264 0.000 2.465 115 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 115 I C 0.058 176.311 176.117 0.227 0.000 1.014 115 I CA -0.702 60.730 61.300 0.221 0.000 1.093 115 I CB 1.769 39.877 38.000 0.179 0.000 1.267 115 I HN 0.811 nan 8.210 nan 0.000 0.431 116 E N 4.160 124.444 120.200 0.140 0.000 2.446 116 E HA 0.415 4.764 4.350 -0.000 0.000 0.251 116 E C -0.930 175.659 176.600 -0.018 0.000 1.087 116 E CA -0.586 55.821 56.400 0.011 0.000 0.937 116 E CB 1.187 30.827 29.700 -0.100 0.000 1.254 116 E HN 0.625 nan 8.360 nan 0.000 0.479 117 D N -0.921 119.304 120.400 -0.292 0.000 2.599 117 D HA 0.050 4.690 4.640 -0.000 0.000 0.249 117 D C -0.254 175.900 176.300 -0.244 0.000 1.313 117 D CA -0.297 53.450 54.000 -0.422 0.000 0.815 117 D CB 0.096 40.158 40.800 -1.230 0.000 1.077 117 D HN 0.310 nan 8.370 nan 0.000 0.492 118 Q N 0.249 119.954 119.800 -0.158 0.000 2.317 118 Q HA 0.347 4.687 4.340 -0.000 0.000 0.229 118 Q C 0.138 176.100 176.000 -0.062 0.000 0.984 118 Q CA -0.812 54.931 55.803 -0.100 0.000 0.911 118 Q CB 2.186 30.878 28.738 -0.078 0.000 1.217 118 Q HN -0.013 nan 8.270 nan 0.000 0.501 119 V N 1.558 121.446 119.914 -0.043 0.000 2.999 119 V HA -0.116 4.004 4.120 -0.000 0.000 0.307 119 V C 0.673 176.751 176.094 -0.027 0.000 1.084 119 V CA 0.526 62.810 62.300 -0.026 0.000 1.155 119 V CB 1.173 32.987 31.823 -0.015 0.000 0.975 119 V HN 0.736 nan 8.190 nan 0.000 0.490 132 L N 5.624 126.841 121.223 -0.010 0.000 2.362 132 L HA 0.799 5.139 4.340 -0.000 0.000 0.271 132 L C 0.052 176.876 176.870 -0.077 0.000 1.002 132 L CA -0.669 54.122 54.840 -0.081 0.000 0.818 132 L CB 2.123 44.081 42.059 -0.169 0.000 1.298 132 L HN 0.510 nan 8.230 nan 0.000 0.420 133 V N -0.332 119.531 119.914 -0.084 0.000 3.319 133 V HA 0.413 4.533 4.120 -0.000 0.000 0.303 133 V C 0.098 176.152 176.094 -0.068 0.000 1.094 133 V CA -0.616 61.654 62.300 -0.050 0.000 1.106 133 V CB 0.864 32.679 31.823 -0.012 0.000 1.099 133 V HN 0.887 nan 8.190 nan 0.000 0.476 134 D N 0.565 120.948 120.400 -0.027 0.000 2.388 134 D HA 0.151 4.791 4.640 -0.000 0.000 0.254 134 D C 0.749 177.060 176.300 0.018 0.000 1.111 134 D CA 0.008 53.993 54.000 -0.025 0.000 0.993 134 D CB 1.688 42.482 40.800 -0.010 0.000 1.118 134 D HN 0.552 nan 8.370 nan 0.000 0.502 135 T N 0.213 114.777 114.554 0.018 0.000 2.821 135 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 135 T C 1.037 175.786 174.700 0.081 0.000 1.046 135 T CA 1.237 63.381 62.100 0.073 0.000 1.139 135 T CB -0.207 68.684 68.868 0.039 0.000 0.871 135 T HN 0.424 nan 8.240 nan 0.000 0.454 136 D N 0.940 121.362 120.400 0.036 0.000 2.097 136 D HA -0.068 4.572 4.640 -0.000 0.000 0.195 136 D C 2.304 178.619 176.300 0.025 0.000 0.989 136 D CA 1.244 55.255 54.000 0.018 0.000 0.827 136 D CB -0.600 40.204 40.800 0.007 0.000 0.966 136 D HN 0.304 nan 8.370 nan 0.000 0.456 137 T N 0.234 114.814 114.554 0.043 0.000 2.737 137 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 137 T C 1.756 176.508 174.700 0.087 0.000 1.038 137 T CA 0.732 62.860 62.100 0.046 0.000 1.144 137 T CB -0.443 68.448 68.868 0.038 0.000 0.866 137 T HN 0.120 nan 8.240 nan 0.000 0.434 138 Y N 2.044 122.324 120.300 -0.034 0.000 2.081 138 Y HA -0.183 4.367 4.550 -0.000 0.000 0.280 138 Y C 2.308 178.196 175.900 -0.021 0.000 1.163 138 Y CA 0.676 58.757 58.100 -0.032 0.000 1.135 138 Y CB -0.894 37.540 38.460 -0.044 0.000 0.970 138 Y HN -0.013 nan 8.280 nan 0.000 0.498 139 V N -0.579 119.259 119.914 -0.127 0.000 2.867 139 V HA -0.270 3.850 4.120 -0.000 0.000 0.260 139 V C 2.201 178.203 176.094 -0.153 0.000 1.099 139 V CA 2.216 64.385 62.300 -0.218 0.000 1.122 139 V CB -0.891 30.866 31.823 -0.109 0.000 0.708 139 V HN 0.484 nan 8.190 nan 0.000 0.490 140 T N -0.640 113.863 114.554 -0.086 0.000 2.896 140 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 140 T C 2.088 176.756 174.700 -0.053 0.000 1.050 140 T CA 1.007 63.077 62.100 -0.051 0.000 1.140 140 T CB -0.094 68.763 68.868 -0.018 0.000 0.877 140 T HN 0.429 nan 8.240 nan 0.000 0.457 141 R N 0.640 121.103 120.500 -0.062 0.000 2.096 141 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 141 R C 2.471 178.730 176.300 -0.069 0.000 1.127 141 R CA 1.491 57.566 56.100 -0.042 0.000 0.968 141 R CB -0.463 29.837 30.300 0.001 0.000 0.861 141 R HN 0.500 nan 8.270 nan 0.000 0.440 142 I N -0.940 119.526 120.570 -0.173 0.000 2.406 142 I HA -0.085 4.085 4.170 -0.000 0.000 0.249 142 I C 2.220 178.290 176.117 -0.079 0.000 1.122 142 I CA 1.277 62.484 61.300 -0.156 0.000 1.431 142 I CB -0.211 37.617 38.000 -0.286 0.000 1.087 142 I HN -0.135 nan 8.210 nan 0.000 0.424 143 R N 0.987 121.438 120.500 -0.082 0.000 2.092 143 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 143 R C 2.317 178.608 176.300 -0.014 0.000 1.119 143 R CA 1.381 57.454 56.100 -0.044 0.000 0.970 143 R CB -0.411 29.860 30.300 -0.048 0.000 0.864 143 R HN 0.575 nan 8.270 nan 0.000 0.440 144 A N 0.834 123.648 122.820 -0.010 0.000 1.865 144 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 144 A C 2.362 179.969 177.584 0.039 0.000 1.191 144 A CA 1.829 53.872 52.037 0.011 0.000 0.623 144 A CB -1.045 17.960 19.000 0.009 0.000 0.826 144 A HN 0.511 nan 8.150 nan 0.000 0.444 145 A N -0.555 122.304 122.820 0.064 0.000 1.869 145 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 145 A C 2.277 179.927 177.584 0.111 0.000 1.203 145 A CA 2.375 54.496 52.037 0.140 0.000 0.638 145 A CB -1.270 17.835 19.000 0.175 0.000 0.831 145 A HN 0.528 nan 8.150 nan 0.000 0.450 146 V N -0.014 119.934 119.914 0.056 0.000 2.295 146 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 146 V C 2.658 178.779 176.094 0.045 0.000 1.049 146 V CA 2.370 64.697 62.300 0.046 0.000 1.024 146 V CB -1.061 30.775 31.823 0.021 0.000 0.648 146 V HN 0.692 nan 8.190 nan 0.000 0.447 147 Q N -0.048 119.771 119.800 0.032 0.000 2.167 147 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 147 Q C 2.379 178.400 176.000 0.035 0.000 0.970 147 Q CA 1.533 57.352 55.803 0.026 0.000 0.855 147 Q CB -0.419 28.328 28.738 0.015 0.000 0.911 147 Q HN 0.673 nan 8.270 nan 0.000 0.438 148 A N 2.187 125.035 122.820 0.046 0.000 1.902 148 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 148 A C 2.129 179.748 177.584 0.058 0.000 1.181 148 A CA 1.626 53.691 52.037 0.047 0.000 0.623 148 A CB -0.498 18.531 19.000 0.049 0.000 0.818 148 A HN 0.424 nan 8.150 nan 0.000 0.443 149 R N -0.254 120.293 120.500 0.080 0.000 2.115 149 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 149 R C 1.928 178.264 176.300 0.060 0.000 1.100 149 R CA 1.456 57.607 56.100 0.084 0.000 0.980 149 R CB -0.543 29.828 30.300 0.119 0.000 0.875 149 R HN 0.614 nan 8.270 nan 0.000 0.445 150 Q N 0.752 120.581 119.800 0.049 0.000 2.084 150 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 150 Q C 2.218 178.236 176.000 0.031 0.000 0.978 150 Q CA 1.454 57.279 55.803 0.037 0.000 0.844 150 Q CB -0.227 28.529 28.738 0.029 0.000 0.898 150 Q HN 0.401 nan 8.270 nan 0.000 0.426 151 R N 0.876 121.393 120.500 0.029 0.000 2.112 151 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 151 R C 2.472 178.787 176.300 0.024 0.000 1.137 151 R CA 1.979 58.093 56.100 0.024 0.000 0.944 151 R CB -0.609 29.704 30.300 0.022 0.000 0.857 151 R HN 0.455 nan 8.270 nan 0.000 0.435 152 I N -3.194 117.394 120.570 0.030 0.000 3.428 152 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 152 I C 0.945 177.080 176.117 0.030 0.000 1.287 152 I CA 0.807 62.125 61.300 0.029 0.000 1.396 152 I CB 0.117 38.136 38.000 0.032 0.000 1.062 152 I HN 0.288 nan 8.210 nan 0.000 0.471 153 G N 1.665 110.484 108.800 0.033 0.000 2.147 153 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 153 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 153 G C 0.293 175.216 174.900 0.039 0.000 1.005 153 G CA 0.435 45.554 45.100 0.032 0.000 0.713 153 G HN 0.612 nan 8.290 nan 0.000 0.515 154 S N -0.807 114.924 115.700 0.051 0.000 2.584 154 S HA 0.510 4.980 4.470 -0.000 0.000 0.273 154 S C 0.726 175.366 174.600 0.066 0.000 1.311 154 S CA 0.034 58.272 58.200 0.063 0.000 1.034 154 S CB 0.951 64.201 63.200 0.083 0.000 0.939 154 S HN 0.164 nan 8.310 nan 0.000 0.513 155 D N 2.465 122.905 120.400 0.067 0.000 2.395 155 D HA 0.219 4.859 4.640 -0.000 0.000 0.213 155 D C 0.403 176.750 176.300 0.077 0.000 1.110 155 D CA -0.155 53.883 54.000 0.062 0.000 0.835 155 D CB -0.073 40.756 40.800 0.049 0.000 0.965 155 D HN 0.578 nan 8.370 nan 0.000 0.505 156 I N 1.486 122.123 120.570 0.112 0.000 2.906 156 I HA -0.172 3.998 4.170 -0.000 0.000 0.302 156 I C -0.113 176.069 176.117 0.108 0.000 1.220 156 I CA 0.276 61.671 61.300 0.158 0.000 1.441 156 I CB 0.651 38.822 38.000 0.284 0.000 1.336 156 I HN -0.326 nan 8.210 nan 0.000 0.565 157 V N 8.601 128.556 119.914 0.067 0.000 2.455 157 V HA 0.082 4.202 4.120 -0.000 0.000 0.273 157 V C 0.111 176.125 176.094 -0.134 0.000 1.045 157 V CA -0.415 61.880 62.300 -0.008 0.000 0.976 157 V CB 1.187 33.006 31.823 -0.006 0.000 0.993 157 V HN 0.421 nan 8.190 nan 0.000 0.475 158 V N 7.612 127.425 119.914 -0.169 0.000 2.368 158 V HA 0.371 4.491 4.120 -0.000 0.000 0.266 158 V C 0.121 176.105 176.094 -0.184 0.000 1.045 158 V CA -0.164 61.937 62.300 -0.332 0.000 0.899 158 V CB 0.984 32.682 31.823 -0.208 0.000 1.006 158 V HN 0.622 nan 8.190 nan 0.000 0.470 159 I N 4.656 125.107 120.570 -0.199 0.000 2.330 159 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 159 I C 0.588 176.744 176.117 0.065 0.000 1.001 159 I CA -0.391 60.889 61.300 -0.034 0.000 1.193 159 I CB 1.529 39.580 38.000 0.085 0.000 1.345 159 I HN 0.619 nan 8.210 nan 0.000 0.461 160 A N 7.436 130.326 122.820 0.116 0.000 2.310 160 A HA 0.475 4.795 4.320 -0.000 0.000 0.300 160 A C 0.016 177.730 177.584 0.216 0.000 1.269 160 A CA -0.417 51.754 52.037 0.223 0.000 0.909 160 A CB 0.256 19.457 19.000 0.336 0.000 1.144 160 A HN 0.821 nan 8.150 nan 0.000 0.540 161 R N 2.007 122.578 120.500 0.117 0.000 2.393 161 R HA 0.553 4.893 4.340 -0.000 0.000 0.310 161 R C -0.774 175.424 176.300 -0.170 0.000 0.968 161 R CA -0.079 55.899 56.100 -0.204 0.000 0.867 161 R CB 1.265 31.177 30.300 -0.646 0.000 1.124 161 R HN 0.583 nan 8.270 nan 0.000 0.450 162 T N 2.073 116.499 114.554 -0.212 0.000 2.824 162 T HA 0.237 4.587 4.350 -0.000 0.000 0.282 162 T C -0.566 173.992 174.700 -0.236 0.000 0.993 162 T CA -0.678 61.260 62.100 -0.271 0.000 0.967 162 T CB 1.236 69.985 68.868 -0.198 0.000 0.960 162 T HN 0.684 nan 8.240 nan 0.000 0.441 163 D N 1.846 122.104 120.400 -0.237 0.000 2.358 163 D HA 0.104 4.744 4.640 -0.000 0.000 0.224 163 D C 1.689 177.935 176.300 -0.090 0.000 1.123 163 D CA 0.038 53.948 54.000 -0.151 0.000 0.833 163 D CB 0.394 41.111 40.800 -0.138 0.000 0.946 163 D HN 0.518 nan 8.370 nan 0.000 0.505 164 S N -0.224 115.410 115.700 -0.110 0.000 2.489 164 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 164 S C 1.812 176.442 174.600 0.050 0.000 0.995 164 S CA -0.070 58.096 58.200 -0.056 0.000 0.934 164 S CB -0.094 63.009 63.200 -0.163 0.000 0.771 164 S HN 0.229 nan 8.310 nan 0.000 0.522 165 L N 2.054 123.297 121.223 0.033 0.000 1.989 165 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 165 L C 2.717 179.634 176.870 0.079 0.000 1.071 165 L CA 2.337 57.221 54.840 0.073 0.000 0.749 165 L CB -1.196 40.915 42.059 0.086 0.000 0.890 165 L HN 0.470 nan 8.230 nan 0.000 0.431 166 Q N -1.457 118.378 119.800 0.058 0.000 2.124 166 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 166 Q C 1.782 177.803 176.000 0.034 0.000 0.977 166 Q CA 2.414 58.242 55.803 0.042 0.000 0.850 166 Q CB -0.037 28.718 28.738 0.028 0.000 0.901 166 Q HN 0.784 nan 8.270 nan 0.000 0.429 167 T N -4.117 110.475 114.554 0.065 0.000 3.034 167 T HA 0.047 4.397 4.350 -0.000 0.000 0.248 167 T C 0.839 175.449 174.700 -0.151 0.000 1.040 167 T CA 0.652 62.757 62.100 0.008 0.000 1.107 167 T CB -0.084 68.833 68.868 0.081 0.000 0.932 167 T HN 0.337 nan 8.240 nan 0.000 0.474 168 H N 0.874 119.938 119.070 -0.009 0.000 3.046 168 H HA 0.580 5.136 4.556 -0.000 0.000 0.262 168 H C 1.329 176.664 175.328 0.011 0.000 1.044 168 H CA -0.012 56.033 56.048 -0.006 0.000 1.209 168 H CB 0.705 30.455 29.762 -0.020 0.000 1.507 168 H HN 0.712 nan 8.280 nan 0.000 0.507 169 G N 0.102 108.978 108.800 0.126 0.000 2.757 169 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.638 169 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.638 169 G C 0.320 175.303 174.900 0.138 0.000 1.344 169 G CA 0.012 45.184 45.100 0.119 0.000 0.855 169 G HN 0.289 nan 8.290 nan 0.000 0.537 170 Y N 0.621 120.946 120.300 0.041 0.000 2.200 170 Y HA -0.028 4.522 4.550 -0.000 0.000 0.290 170 Y C 2.888 178.811 175.900 0.039 0.000 1.137 170 Y CA 2.662 60.787 58.100 0.041 0.000 1.163 170 Y CB 0.085 38.567 38.460 0.036 0.000 0.988 170 Y HN 0.560 nan 8.280 nan 0.000 0.518 171 E N 0.180 120.446 120.200 0.111 0.000 2.072 171 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 171 E C 2.042 178.615 176.600 -0.044 0.000 0.985 171 E CA 1.272 57.680 56.400 0.014 0.000 0.801 171 E CB -0.313 29.433 29.700 0.075 0.000 0.750 171 E HN 0.474 nan 8.360 nan 0.000 0.452 172 E N 1.046 121.244 120.200 -0.005 0.000 2.070 172 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 172 E C 2.056 178.610 176.600 -0.076 0.000 1.004 172 E CA 1.946 58.333 56.400 -0.022 0.000 0.805 172 E CB -0.247 29.470 29.700 0.029 0.000 0.744 172 E HN 0.190 nan 8.360 nan 0.000 0.451 173 S N -1.316 114.319 115.700 -0.108 0.000 2.425 173 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 173 S C 2.082 176.589 174.600 -0.156 0.000 1.024 173 S CA 0.796 58.922 58.200 -0.124 0.000 0.951 173 S CB -0.234 62.911 63.200 -0.092 0.000 0.796 173 S HN 0.109 nan 8.310 nan 0.000 0.498 174 V N 2.543 122.280 119.914 -0.295 0.000 2.427 174 V HA -0.024 4.096 4.120 -0.000 0.000 0.248 174 V C 3.186 179.212 176.094 -0.113 0.000 1.051 174 V CA 1.476 63.634 62.300 -0.236 0.000 1.048 174 V CB -1.525 30.069 31.823 -0.381 0.000 0.666 174 V HN 0.651 nan 8.190 nan 0.000 0.456 175 A N 0.299 123.060 122.820 -0.099 0.000 1.908 175 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 175 A C 2.399 179.965 177.584 -0.030 0.000 1.181 175 A CA 2.064 54.067 52.037 -0.057 0.000 0.627 175 A CB -0.495 18.479 19.000 -0.042 0.000 0.818 175 A HN 0.517 nan 8.150 nan 0.000 0.445 176 R N -0.683 119.809 120.500 -0.013 0.000 2.092 176 R HA 0.023 4.363 4.340 -0.000 0.000 0.231 176 R C 2.049 178.436 176.300 0.146 0.000 1.119 176 R CA 1.320 57.461 56.100 0.068 0.000 0.970 176 R CB -0.444 29.857 30.300 0.002 0.000 0.864 176 R HN 0.517 nan 8.270 nan 0.000 0.440 177 L N 0.233 121.520 121.223 0.106 0.000 2.093 177 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 177 L C 2.504 179.331 176.870 -0.072 0.000 1.085 177 L CA 1.267 56.205 54.840 0.164 0.000 0.755 177 L CB -0.357 41.862 42.059 0.267 0.000 0.904 177 L HN 0.160 nan 8.230 nan 0.000 0.435 178 R N 0.081 120.506 120.500 -0.126 0.000 2.092 178 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 178 R C 2.430 178.588 176.300 -0.237 0.000 1.119 178 R CA 1.187 57.137 56.100 -0.249 0.000 0.970 178 R CB -0.467 29.737 30.300 -0.161 0.000 0.864 178 R HN 0.323 nan 8.270 nan 0.000 0.440 179 A N 1.821 124.564 122.820 -0.129 0.000 1.883 179 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 179 A C 2.465 179.960 177.584 -0.148 0.000 1.186 179 A CA 1.819 53.790 52.037 -0.109 0.000 0.624 179 A CB -0.705 18.271 19.000 -0.040 0.000 0.822 179 A HN 0.372 nan 8.150 nan 0.000 0.444 180 A N -0.360 122.384 122.820 -0.127 0.000 1.883 180 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 180 A C 2.288 179.761 177.584 -0.185 0.000 1.186 180 A CA 1.991 53.948 52.037 -0.133 0.000 0.624 180 A CB -0.616 18.400 19.000 0.027 0.000 0.822 180 A HN 0.566 nan 8.150 nan 0.000 0.444 181 R N -0.436 119.764 120.500 -0.501 0.000 2.096 181 R HA -0.201 4.139 4.340 -0.000 0.000 0.240 181 R C 1.354 177.398 176.300 -0.428 0.000 1.139 181 R CA 2.048 57.640 56.100 -0.847 0.000 0.952 181 R CB -0.477 28.812 30.300 -1.683 0.000 0.854 181 R HN 0.467 nan 8.270 nan 0.000 0.436 182 D N -0.067 120.139 120.400 -0.323 0.000 2.218 182 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 182 D C 1.123 177.341 176.300 -0.137 0.000 0.976 182 D CA 1.305 55.184 54.000 -0.201 0.000 0.853 182 D CB 0.001 40.708 40.800 -0.157 0.000 0.939 182 D HN 0.391 nan 8.370 nan 0.000 0.481 183 A N -0.577 122.163 122.820 -0.132 0.000 2.337 183 A HA 0.491 4.811 4.320 -0.000 0.000 0.227 183 A C 1.598 179.148 177.584 -0.058 0.000 1.259 183 A CA 0.717 52.699 52.037 -0.092 0.000 0.870 183 A CB -0.077 18.859 19.000 -0.106 0.000 0.927 183 A HN 0.201 nan 8.150 nan 0.000 0.497 184 G N -1.845 106.926 108.800 -0.047 0.000 2.144 184 G HA2 0.122 4.082 3.960 -0.000 0.000 0.218 184 G HA3 0.122 4.082 3.960 -0.000 0.000 0.218 184 G C 0.446 175.393 174.900 0.078 0.000 0.988 184 G CA 0.115 45.221 45.100 0.011 0.000 0.659 184 G HN 1.559 nan 8.290 nan 0.000 0.522 185 A N -0.004 122.888 122.820 0.121 0.000 2.445 185 A HA 0.537 4.857 4.320 -0.000 0.000 0.242 185 A C 1.159 179.017 177.584 0.456 0.000 1.075 185 A CA 0.894 53.078 52.037 0.246 0.000 0.777 185 A CB 0.333 19.535 19.000 0.336 0.000 1.013 185 A HN 0.210 nan 8.150 nan 0.000 0.493 186 D N -0.116 120.431 120.400 0.244 0.000 2.277 186 D HA 0.159 4.799 4.640 -0.000 0.000 0.209 186 D C -0.104 176.083 176.300 -0.188 0.000 0.970 186 D CA 1.196 55.282 54.000 0.143 0.000 0.874 186 D CB 0.471 41.283 40.800 0.020 0.000 0.982 186 D HN 0.244 nan 8.370 nan 0.000 0.504 187 V N 0.061 119.713 119.914 -0.437 0.000 2.932 187 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 187 V C 0.121 175.616 176.094 -0.999 0.000 1.147 187 V CA -1.157 60.654 62.300 -0.815 0.000 0.951 187 V CB 2.137 33.743 31.823 -0.360 0.000 1.031 187 V HN 0.041 nan 8.190 nan 0.000 0.426 188 G N 1.840 109.864 108.800 -1.294 0.000 2.371 188 G HA2 0.694 4.654 3.960 -0.000 0.000 0.326 188 G HA3 0.694 4.654 3.960 -0.000 0.000 0.326 188 G C -1.260 173.603 174.900 -0.062 0.000 1.127 188 G CA -0.452 44.304 45.100 -0.573 0.000 0.885 188 G HN 0.733 nan 8.290 nan 0.000 0.477 189 F N 3.956 123.863 119.950 -0.072 0.000 2.810 189 F HA 0.408 4.935 4.527 0.000 0.000 0.373 189 F C -0.754 175.026 175.800 -0.033 0.000 1.174 189 F CA -1.113 56.838 58.000 -0.081 0.000 1.141 189 F CB 0.948 39.853 39.000 -0.158 0.000 1.420 189 F HN 0.229 nan 8.300 nan 0.000 0.518 190 L N 5.820 127.261 121.223 0.363 0.000 2.312 190 L HA 0.234 4.574 4.340 -0.000 0.000 0.287 190 L C -0.018 177.021 176.870 0.281 0.000 1.091 190 L CA -0.295 54.681 54.840 0.227 0.000 0.846 190 L CB 0.586 42.757 42.059 0.186 0.000 1.219 190 L HN 0.641 nan 8.230 nan 0.000 0.439 191 E N 3.753 124.061 120.200 0.180 0.000 2.360 191 E HA 0.322 4.672 4.350 -0.000 0.000 0.269 191 E C 0.924 177.582 176.600 0.096 0.000 1.022 191 E CA 0.708 57.209 56.400 0.169 0.000 0.887 191 E CB 0.918 30.573 29.700 -0.076 0.000 0.990 191 E HN 0.737 nan 8.360 nan 0.000 0.426 192 G N 4.130 112.982 108.800 0.087 0.000 2.159 192 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 192 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 192 G C 0.390 175.323 174.900 0.055 0.000 0.977 192 G CA -0.005 45.125 45.100 0.050 0.000 0.652 192 G HN 0.646 nan 8.290 nan 0.000 0.531 193 I N 1.548 122.163 120.570 0.076 0.000 3.184 193 I HA -0.104 4.066 4.170 -0.000 0.000 0.333 193 I C 2.044 178.194 176.117 0.055 0.000 1.214 193 I CA 1.689 63.044 61.300 0.092 0.000 1.465 193 I CB 0.454 38.521 38.000 0.112 0.000 1.308 193 I HN 0.424 nan 8.210 nan 0.000 0.525 194 T N 0.506 115.094 114.554 0.058 0.000 3.022 194 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 194 T C 0.452 175.165 174.700 0.021 0.000 1.060 194 T CA 0.290 62.410 62.100 0.034 0.000 1.013 194 T CB 0.183 69.072 68.868 0.034 0.000 0.982 194 T HN 0.685 nan 8.240 nan 0.000 0.508 195 S N -0.470 115.245 115.700 0.026 0.000 2.547 195 S HA 0.511 4.981 4.470 -0.000 0.000 0.270 195 S C 0.271 174.888 174.600 0.029 0.000 1.150 195 S CA -1.097 57.113 58.200 0.016 0.000 0.850 195 S CB 1.897 65.097 63.200 0.000 0.000 1.118 195 S HN 0.109 nan 8.310 nan 0.000 0.461 196 R N 0.548 121.062 120.500 0.024 0.000 2.120 196 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 196 R C 1.986 178.308 176.300 0.036 0.000 1.123 196 R CA 1.746 57.868 56.100 0.037 0.000 0.975 196 R CB -0.364 29.952 30.300 0.026 0.000 0.866 196 R HN 0.830 nan 8.270 nan 0.000 0.446 197 E N 1.128 121.335 120.200 0.012 0.000 2.031 197 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 197 E C 1.923 178.515 176.600 -0.013 0.000 0.994 197 E CA 1.427 57.823 56.400 -0.006 0.000 0.800 197 E CB -0.110 29.575 29.700 -0.025 0.000 0.752 197 E HN 0.177 nan 8.360 nan 0.000 0.447 198 M N -0.267 119.320 119.600 -0.022 0.000 2.149 198 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 198 M C 2.089 178.442 176.300 0.088 0.000 1.064 198 M CA 1.982 57.265 55.300 -0.029 0.000 1.102 198 M CB -0.154 32.432 32.600 -0.024 0.000 1.369 198 M HN 0.247 nan 8.290 nan 0.000 0.408 199 A N 0.709 123.611 122.820 0.135 0.000 1.877 199 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 199 A C 2.083 179.762 177.584 0.158 0.000 1.186 199 A CA 1.819 54.011 52.037 0.258 0.000 0.620 199 A CB -0.702 18.480 19.000 0.305 0.000 0.822 199 A HN 0.601 nan 8.150 nan 0.000 0.443 200 R N -1.118 119.433 120.500 0.086 0.000 2.152 200 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 200 R C 2.358 178.654 176.300 -0.006 0.000 1.117 200 R CA 1.185 57.297 56.100 0.019 0.000 0.981 200 R CB -0.156 30.153 30.300 0.015 0.000 0.870 200 R HN 0.550 nan 8.270 nan 0.000 0.451 201 Q N 0.270 120.080 119.800 0.017 0.000 2.163 201 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 201 Q C 2.108 178.166 176.000 0.096 0.000 0.954 201 Q CA 0.849 56.667 55.803 0.025 0.000 0.851 201 Q CB 0.053 28.772 28.738 -0.031 0.000 0.928 201 Q HN 0.185 nan 8.270 nan 0.000 0.459 202 V N 0.939 120.946 119.914 0.156 0.000 2.594 202 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 202 V C 2.028 178.146 176.094 0.041 0.000 1.069 202 V CA 1.085 63.503 62.300 0.197 0.000 1.082 202 V CB -0.272 31.708 31.823 0.262 0.000 0.680 202 V HN 0.257 nan 8.190 nan 0.000 0.469 203 I N -0.058 120.461 120.570 -0.086 0.000 2.286 203 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 203 I C 2.971 179.056 176.117 -0.054 0.000 1.104 203 I CA 1.728 62.931 61.300 -0.163 0.000 1.397 203 I CB -0.753 37.053 38.000 -0.322 0.000 1.072 203 I HN 0.460 nan 8.210 nan 0.000 0.417 204 Q N 0.457 120.244 119.800 -0.022 0.000 2.050 204 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 204 Q C 1.827 177.846 176.000 0.031 0.000 0.980 204 Q CA 2.108 57.913 55.803 0.004 0.000 0.840 204 Q CB -1.049 27.693 28.738 0.007 0.000 0.898 204 Q HN 0.478 nan 8.270 nan 0.000 0.424 205 D N -0.042 120.396 120.400 0.063 0.000 2.218 205 D HA -0.032 4.608 4.640 -0.000 0.000 0.204 205 D C 1.020 177.355 176.300 0.059 0.000 0.976 205 D CA 0.854 54.900 54.000 0.076 0.000 0.853 205 D CB 0.114 40.993 40.800 0.132 0.000 0.939 205 D HN 0.497 nan 8.370 nan 0.000 0.481 206 L N 0.231 121.499 121.223 0.076 0.000 3.062 206 L HA 0.374 4.714 4.340 -0.000 0.000 0.255 206 L C 0.246 177.188 176.870 0.121 0.000 1.274 206 L CA -0.591 54.318 54.840 0.116 0.000 1.047 206 L CB 0.366 42.559 42.059 0.223 0.000 1.402 206 L HN -0.163 nan 8.230 nan 0.000 0.550 207 A N -0.052 122.807 122.820 0.064 0.000 2.546 207 A HA 0.438 4.758 4.320 -0.000 0.000 0.243 207 A C 1.351 178.979 177.584 0.072 0.000 1.063 207 A CA 1.072 53.140 52.037 0.051 0.000 0.757 207 A CB 0.008 19.022 19.000 0.023 0.000 0.991 207 A HN 0.681 nan 8.150 nan 0.000 0.503 208 G N 0.895 109.747 108.800 0.086 0.000 2.376 208 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.208 208 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.208 208 G C -0.071 174.950 174.900 0.200 0.000 1.032 208 G CA 0.166 45.332 45.100 0.111 0.000 0.641 208 G HN 1.228 nan 8.290 nan 0.000 0.503 209 W N 3.991 125.281 121.300 -0.017 0.000 2.429 209 W HA 0.716 5.376 4.660 0.000 0.000 0.314 209 W C -2.342 174.170 176.519 -0.011 0.000 1.062 209 W CA -2.839 54.500 57.345 -0.010 0.000 1.211 209 W CB 1.147 30.601 29.460 -0.010 0.000 1.305 209 W HN 0.025 nan 8.180 nan 0.000 0.476 210 P HA 0.068 nan 4.420 nan 0.000 0.264 210 P C -0.655 176.395 177.300 -0.416 0.000 1.193 210 P CA 0.613 63.559 63.100 -0.257 0.000 0.763 210 P CB 0.446 31.997 31.700 -0.249 0.000 0.810 211 L N 2.909 124.009 121.223 -0.206 0.000 2.323 211 L HA 0.588 4.928 4.340 -0.000 0.000 0.265 211 L C -0.565 176.367 176.870 0.103 0.000 1.012 211 L CA -1.229 53.541 54.840 -0.117 0.000 0.820 211 L CB 1.984 43.998 42.059 -0.075 0.000 1.334 211 L HN 0.215 nan 8.230 nan 0.000 0.427 212 L N 3.254 124.510 121.223 0.054 0.000 2.376 212 L HA 0.522 4.862 4.340 -0.000 0.000 0.275 212 L C -1.394 175.236 176.870 -0.401 0.000 0.987 212 L CA -0.547 54.175 54.840 -0.196 0.000 0.828 212 L CB 1.549 43.376 42.059 -0.386 0.000 1.249 212 L HN 0.481 nan 8.230 nan 0.000 0.409 213 L N 5.426 126.271 121.223 -0.631 0.000 2.275 213 L HA 0.493 4.833 4.340 -0.000 0.000 0.288 213 L C -0.315 176.081 176.870 -0.790 0.000 1.046 213 L CA 0.147 54.449 54.840 -0.896 0.000 0.805 213 L CB 0.957 42.207 42.059 -1.349 0.000 1.193 213 L HN 0.808 nan 8.230 nan 0.000 0.426 214 N N 5.061 123.338 118.700 -0.706 0.000 2.408 214 N HA 0.250 4.990 4.740 -0.000 0.000 0.257 214 N C -0.878 174.394 175.510 -0.397 0.000 1.064 214 N CA -0.199 52.496 53.050 -0.591 0.000 0.952 214 N CB 0.789 39.061 38.487 -0.359 0.000 1.093 214 N HN 0.634 nan 8.380 nan 0.000 0.490 215 M N 5.226 124.566 119.600 -0.433 0.000 2.480 215 M HA 0.355 4.835 4.480 -0.000 0.000 0.320 215 M C -1.745 174.531 176.300 -0.039 0.000 1.141 215 M CA -0.673 54.476 55.300 -0.252 0.000 1.102 215 M CB 0.436 32.857 32.600 -0.297 0.000 1.249 215 M HN 0.132 nan 8.290 nan 0.000 0.446 216 V N 4.130 124.022 119.914 -0.036 0.000 2.347 216 V HA 0.364 4.484 4.120 -0.000 0.000 0.280 216 V C 0.119 176.166 176.094 -0.078 0.000 1.021 216 V CA -0.671 61.631 62.300 0.003 0.000 0.847 216 V CB 1.309 33.132 31.823 -0.001 0.000 0.990 216 V HN 0.671 nan 8.190 nan 0.000 0.444 217 E N 3.903 124.022 120.200 -0.135 0.000 2.374 217 E HA 0.333 4.683 4.350 -0.000 0.000 0.260 217 E C 0.325 176.654 176.600 -0.453 0.000 1.101 217 E CA -0.326 55.850 56.400 -0.373 0.000 0.907 217 E CB 0.239 29.584 29.700 -0.592 0.000 1.014 217 E HN 0.824 nan 8.360 nan 0.000 0.427 218 H N -1.125 117.926 119.070 -0.031 0.000 3.080 218 H HA -0.166 4.390 4.556 -0.000 0.000 0.254 218 H C 0.488 175.784 175.328 -0.053 0.000 1.179 218 H CA 0.678 56.700 56.048 -0.044 0.000 1.144 218 H CB -1.849 27.881 29.762 -0.054 0.000 1.261 218 H HN 0.663 nan 8.280 nan 0.000 0.333 219 G N -0.297 108.493 108.800 -0.016 0.000 2.945 219 G HA2 0.542 4.501 3.960 -0.000 0.000 0.156 219 G HA3 0.542 4.501 3.960 -0.000 0.000 0.156 219 G C 1.118 176.015 174.900 -0.005 0.000 1.375 219 G CA 0.141 45.233 45.100 -0.015 0.000 1.039 219 G HN 0.318 nan 8.290 nan 0.000 0.586 220 A N -1.179 121.639 122.820 -0.004 0.000 2.206 220 A HA 0.341 4.661 4.320 -0.000 0.000 0.211 220 A C 1.045 178.630 177.584 0.002 0.000 1.158 220 A CA 1.014 53.054 52.037 0.004 0.000 0.761 220 A CB -0.327 18.680 19.000 0.011 0.000 0.801 220 A HN 0.374 nan 8.150 nan 0.000 0.473 221 T N 2.708 117.254 114.554 -0.013 0.000 2.779 221 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 221 T C -2.729 171.953 174.700 -0.029 0.000 0.987 221 T CA -1.140 60.947 62.100 -0.022 0.000 0.966 221 T CB 1.598 70.441 68.868 -0.042 0.000 0.933 221 T HN 0.130 nan 8.240 nan 0.000 0.442 222 P HA 0.091 nan 4.420 nan 0.000 0.267 222 P C -0.267 177.017 177.300 -0.028 0.000 1.200 222 P CA -0.290 62.800 63.100 -0.015 0.000 0.772 222 P CB 0.365 32.064 31.700 -0.002 0.000 0.855 223 S N 1.993 117.677 115.700 -0.027 0.000 2.589 223 S HA 0.080 4.550 4.470 -0.000 0.000 0.306 223 S C 0.489 175.093 174.600 0.007 0.000 1.221 223 S CA 0.279 58.469 58.200 -0.017 0.000 1.159 223 S CB -1.148 62.042 63.200 -0.016 0.000 0.990 223 S HN 0.239 nan 8.310 nan 0.000 0.514 224 I N 3.453 124.033 120.570 0.016 0.000 2.476 224 I HA 0.181 4.351 4.170 -0.000 0.000 0.281 224 I C 0.506 176.670 176.117 0.079 0.000 1.040 224 I CA -0.408 60.906 61.300 0.024 0.000 1.094 224 I CB 1.723 39.712 38.000 -0.018 0.000 1.219 224 I HN 0.545 nan 8.210 nan 0.000 0.450 225 S N 4.243 120.003 115.700 0.100 0.000 2.580 225 S HA 0.275 4.745 4.470 -0.000 0.000 0.266 225 S C 1.560 176.285 174.600 0.209 0.000 1.354 225 S CA -0.006 58.294 58.200 0.166 0.000 1.008 225 S CB 1.308 64.567 63.200 0.099 0.000 0.898 225 S HN 0.726 nan 8.310 nan 0.000 0.555 226 A N 2.021 125.052 122.820 0.352 0.000 1.927 226 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 226 A C 2.430 180.103 177.584 0.149 0.000 1.185 226 A CA 2.351 54.635 52.037 0.413 0.000 0.639 226 A CB -1.761 17.556 19.000 0.528 0.000 0.820 226 A HN 1.436 nan 8.150 nan 0.000 0.451 227 A N -0.971 121.887 122.820 0.064 0.000 1.969 227 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 227 A C 2.033 179.558 177.584 -0.097 0.000 1.169 227 A CA 1.699 53.702 52.037 -0.056 0.000 0.635 227 A CB -0.429 18.564 19.000 -0.012 0.000 0.810 227 A HN 0.695 nan 8.150 nan 0.000 0.445 228 E N -0.173 120.011 120.200 -0.027 0.000 2.107 228 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 228 E C 2.127 178.723 176.600 -0.008 0.000 0.982 228 E CA 0.790 57.182 56.400 -0.013 0.000 0.809 228 E CB -0.204 29.507 29.700 0.018 0.000 0.756 228 E HN 0.526 nan 8.360 nan 0.000 0.459 229 A N 1.698 124.519 122.820 0.002 0.000 1.902 229 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 229 A C 2.093 179.679 177.584 0.003 0.000 1.181 229 A CA 1.872 53.964 52.037 0.093 0.000 0.623 229 A CB -0.497 18.578 19.000 0.124 0.000 0.818 229 A HN 0.226 nan 8.150 nan 0.000 0.443 230 K N -0.289 119.762 120.400 -0.582 0.000 2.057 230 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 230 K C 1.846 178.271 176.600 -0.291 0.000 1.049 230 K CA 1.632 57.413 56.287 -0.842 0.000 0.931 230 K CB -0.147 31.509 32.500 -1.406 0.000 0.714 230 K HN 0.444 nan 8.250 nan 0.000 0.440 231 E N 0.566 120.656 120.200 -0.185 0.000 2.077 231 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 231 E C 2.081 178.656 176.600 -0.042 0.000 0.989 231 E CA 1.536 57.883 56.400 -0.088 0.000 0.800 231 E CB -0.195 29.471 29.700 -0.057 0.000 0.746 231 E HN 0.475 nan 8.360 nan 0.000 0.452 232 M N -0.947 118.659 119.600 0.010 0.000 2.106 232 M HA -0.187 4.292 4.480 -0.000 0.000 0.259 232 M C 1.628 177.888 176.300 -0.067 0.000 1.068 232 M CA 1.965 57.287 55.300 0.037 0.000 1.100 232 M CB -0.105 32.629 32.600 0.224 0.000 1.351 232 M HN 0.388 nan 8.290 nan 0.000 0.404 233 G N -1.345 107.419 108.800 -0.059 0.000 2.227 233 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.168 233 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.168 233 G C -0.017 174.824 174.900 -0.099 0.000 1.006 233 G CA -0.745 44.289 45.100 -0.109 0.000 0.684 233 G HN 0.294 nan 8.290 nan 0.000 0.489 234 F N 1.298 121.279 119.950 0.052 0.000 2.595 234 F HA 0.384 4.911 4.527 -0.000 0.000 0.359 234 F C 1.949 177.897 175.800 0.247 0.000 1.147 234 F CA 0.162 58.230 58.000 0.113 0.000 1.341 234 F CB 0.644 39.719 39.000 0.126 0.000 1.104 234 F HN -0.109 nan 8.300 nan 0.000 0.603 235 R N 2.127 122.801 120.500 0.291 0.000 2.282 235 R HA 0.367 4.707 4.340 -0.000 0.000 0.195 235 R C -0.254 176.031 176.300 -0.025 0.000 0.909 235 R CA 0.359 56.569 56.100 0.183 0.000 1.039 235 R CB 0.152 30.477 30.300 0.041 0.000 1.015 235 R HN 0.527 nan 8.270 nan 0.000 0.513 236 I N 0.488 120.998 120.570 -0.100 0.000 2.752 236 I HA 0.409 4.579 4.170 -0.000 0.000 0.295 236 I C -1.084 174.803 176.117 -0.383 0.000 1.219 236 I CA -0.886 60.196 61.300 -0.364 0.000 1.030 236 I CB 3.168 41.008 38.000 -0.267 0.000 1.259 236 I HN -0.189 nan 8.210 nan 0.000 0.423 237 I N 6.599 126.844 120.570 -0.540 0.000 2.582 237 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 237 I C -1.107 174.611 176.117 -0.665 0.000 1.066 237 I CA -0.650 60.313 61.300 -0.562 0.000 1.053 237 I CB 1.708 39.472 38.000 -0.392 0.000 1.241 237 I HN 0.576 nan 8.210 nan 0.000 0.421 238 I N 2.999 123.076 120.570 -0.821 0.000 2.693 238 I HA 0.561 4.731 4.170 -0.000 0.000 0.303 238 I C -1.694 173.894 176.117 -0.881 0.000 1.025 238 I CA -0.576 60.284 61.300 -0.733 0.000 1.086 238 I CB 2.160 39.673 38.000 -0.812 0.000 1.268 238 I HN 0.502 nan 8.210 nan 0.000 0.440 239 F N 3.381 123.256 119.950 -0.126 0.000 2.660 239 F HA 0.423 4.950 4.527 0.000 0.000 0.352 239 F C -2.053 173.792 175.800 0.075 0.000 1.257 239 F CA -1.429 56.547 58.000 -0.040 0.000 1.200 239 F CB 1.004 39.980 39.000 -0.040 0.000 1.473 239 F HN 0.314 nan 8.300 nan 0.000 0.561 240 P HA -0.202 nan 4.420 nan 0.000 0.218 240 P C 1.247 178.758 177.300 0.352 0.000 1.148 240 P CA 1.430 64.774 63.100 0.406 0.000 0.822 240 P CB 0.094 32.041 31.700 0.412 0.000 0.784 241 F N -1.157 118.895 119.950 0.169 0.000 2.660 241 F HA 0.401 4.928 4.527 -0.000 0.000 0.302 241 F C 1.880 177.747 175.800 0.112 0.000 1.103 241 F CA -0.271 57.804 58.000 0.126 0.000 1.340 241 F CB -0.359 38.702 39.000 0.102 0.000 1.048 241 F HN -0.158 nan 8.300 nan 0.000 0.551 242 A N -0.174 122.757 122.820 0.184 0.000 1.969 242 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 242 A C 2.300 179.905 177.584 0.036 0.000 1.169 242 A CA 1.690 53.790 52.037 0.104 0.000 0.635 242 A CB -0.770 18.262 19.000 0.054 0.000 0.810 242 A HN 0.343 nan 8.150 nan 0.000 0.445 243 A N -0.758 122.076 122.820 0.022 0.000 1.942 243 A HA 0.317 4.637 4.320 -0.000 0.000 0.209 243 A C 2.037 179.622 177.584 0.001 0.000 1.214 243 A CA 0.722 52.788 52.037 0.048 0.000 0.686 243 A CB -0.425 18.634 19.000 0.099 0.000 0.871 243 A HN 0.365 nan 8.150 nan 0.000 0.460 244 L N 0.019 121.113 121.223 -0.216 0.000 1.989 244 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 244 L C 2.845 179.401 176.870 -0.524 0.000 1.071 244 L CA 1.304 55.810 54.840 -0.557 0.000 0.749 244 L CB -1.097 40.350 42.059 -1.020 0.000 0.890 244 L HN 0.451 nan 8.230 nan 0.000 0.431 245 G N 0.823 109.266 108.800 -0.596 0.000 2.766 245 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.222 245 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.222 245 G C -0.784 174.133 174.900 0.029 0.000 1.225 245 G CA 1.472 46.573 45.100 0.003 0.000 0.784 245 G HN 0.340 nan 8.290 nan 0.000 0.631 246 P HA 0.217 nan 4.420 nan 0.000 0.226 246 P C 2.016 179.329 177.300 0.022 0.000 1.161 246 P CA 1.349 64.472 63.100 0.038 0.000 0.804 246 P CB 0.014 31.739 31.700 0.042 0.000 0.829 247 A N -0.004 122.820 122.820 0.008 0.000 1.865 247 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 247 A C 2.271 179.852 177.584 -0.005 0.000 1.191 247 A CA 2.034 54.081 52.037 0.017 0.000 0.623 247 A CB -1.756 17.275 19.000 0.053 0.000 0.826 247 A HN 0.011 nan 8.150 nan 0.000 0.444 248 V N -0.035 119.856 119.914 -0.039 0.000 2.295 248 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 248 V C 3.060 179.161 176.094 0.011 0.000 1.049 248 V CA 2.045 64.332 62.300 -0.021 0.000 1.024 248 V CB -1.464 30.346 31.823 -0.023 0.000 0.648 248 V HN 0.638 nan 8.190 nan 0.000 0.447 249 A N 0.245 123.080 122.820 0.026 0.000 1.865 249 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 249 A C 2.479 180.076 177.584 0.022 0.000 1.191 249 A CA 2.489 54.545 52.037 0.031 0.000 0.623 249 A CB -1.079 17.946 19.000 0.042 0.000 0.826 249 A HN 0.605 nan 8.150 nan 0.000 0.444 250 A N -0.623 122.210 122.820 0.021 0.000 1.917 250 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 250 A C 2.301 179.894 177.584 0.014 0.000 1.182 250 A CA 2.148 54.195 52.037 0.018 0.000 0.633 250 A CB -0.608 18.403 19.000 0.019 0.000 0.819 250 A HN 0.572 nan 8.150 nan 0.000 0.448 251 M N -1.405 118.203 119.600 0.014 0.000 2.175 251 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 251 M C 2.359 178.665 176.300 0.010 0.000 1.063 251 M CA 1.834 57.141 55.300 0.012 0.000 1.119 251 M CB -0.356 32.251 32.600 0.011 0.000 1.377 251 M HN 0.586 nan 8.290 nan 0.000 0.415 252 R N 1.272 121.779 120.500 0.011 0.000 2.080 252 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 252 R C 1.703 178.009 176.300 0.010 0.000 1.137 252 R CA 2.241 58.348 56.100 0.011 0.000 0.943 252 R CB -0.262 30.047 30.300 0.014 0.000 0.846 252 R HN 0.397 nan 8.270 nan 0.000 0.431 253 E N 0.327 120.533 120.200 0.011 0.000 2.072 253 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 253 E C 2.099 178.704 176.600 0.007 0.000 0.985 253 E CA 1.207 57.612 56.400 0.009 0.000 0.801 253 E CB -0.195 29.511 29.700 0.010 0.000 0.750 253 E HN 0.537 nan 8.360 nan 0.000 0.452 254 A N 1.438 124.263 122.820 0.008 0.000 1.883 254 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 254 A C 2.192 179.779 177.584 0.005 0.000 1.186 254 A CA 1.544 53.585 52.037 0.006 0.000 0.624 254 A CB -0.394 18.609 19.000 0.006 0.000 0.822 254 A HN 0.119 nan 8.150 nan 0.000 0.444 255 M N -0.578 119.025 119.600 0.006 0.000 2.086 255 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 255 M C 1.990 178.293 176.300 0.005 0.000 1.067 255 M CA 1.622 56.925 55.300 0.006 0.000 1.116 255 M CB -1.537 31.067 32.600 0.007 0.000 1.348 255 M HN 0.541 nan 8.290 nan 0.000 0.407 256 E N -0.000 120.203 120.200 0.006 0.000 2.118 256 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 256 E C 2.052 178.655 176.600 0.004 0.000 0.992 256 E CA 1.294 57.697 56.400 0.005 0.000 0.804 256 E CB -0.133 29.570 29.700 0.006 0.000 0.741 256 E HN 0.431 nan 8.360 nan 0.000 0.458 257 K N 0.871 121.274 120.400 0.004 0.000 2.063 257 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 257 K C 2.163 178.764 176.600 0.002 0.000 1.048 257 K CA 1.005 57.294 56.287 0.003 0.000 0.928 257 K CB -0.109 32.393 32.500 0.003 0.000 0.713 257 K HN 0.043 nan 8.250 nan 0.000 0.442 258 L N 1.239 122.464 121.223 0.002 0.000 2.201 258 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 258 L C 2.021 178.893 176.870 0.002 0.000 1.105 258 L CA 1.674 56.515 54.840 0.001 0.000 0.775 258 L CB -0.375 41.685 42.059 0.002 0.000 0.913 258 L HN 0.055 nan 8.230 nan 0.000 0.440 259 K N 0.410 120.812 120.400 0.003 0.000 2.097 259 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 259 K C 2.177 178.778 176.600 0.002 0.000 1.050 259 K CA 1.849 58.138 56.287 0.003 0.000 0.938 259 K CB -0.077 32.426 32.500 0.004 0.000 0.718 259 K HN 0.574 nan 8.250 nan 0.000 0.442 260 R N -1.324 119.177 120.500 0.002 0.000 2.223 260 R HA 0.177 4.517 4.340 -0.000 0.000 0.198 260 R C 0.952 177.253 176.300 0.001 0.000 0.984 260 R CA 0.968 57.069 56.100 0.002 0.000 1.018 260 R CB -0.028 30.273 30.300 0.002 0.000 0.945 260 R HN -0.003 nan 8.270 nan 0.000 0.479 261 D N 0.518 120.918 120.400 0.001 0.000 2.201 261 D HA 0.107 4.747 4.640 -0.000 0.000 0.209 261 D C 1.123 177.423 176.300 -0.000 0.000 0.961 261 D CA 1.813 55.813 54.000 0.000 0.000 0.861 261 D CB 0.188 40.988 40.800 -0.000 0.000 0.997 261 D HN 0.432 nan 8.370 nan 0.000 0.486 262 G N 0.309 109.109 108.800 0.000 0.000 2.130 262 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 262 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 262 G C -0.010 174.889 174.900 -0.001 0.000 0.999 262 G CA 0.166 45.266 45.100 -0.000 0.000 0.686 262 G HN 0.333 nan 8.290 nan 0.000 0.515 263 I N -1.377 119.192 120.570 -0.001 0.000 2.728 263 I HA 0.509 4.679 4.170 -0.000 0.000 0.286 263 I C -2.151 173.964 176.117 -0.003 0.000 1.623 263 I CA -1.604 59.694 61.300 -0.003 0.000 1.048 263 I CB 1.377 39.375 38.000 -0.003 0.000 1.474 263 I HN -0.112 nan 8.210 nan 0.000 0.439 264 P HA 0.115 nan 4.420 nan 0.000 0.216 264 P C 0.872 178.169 177.300 -0.004 0.000 1.150 264 P CA 1.834 64.932 63.100 -0.004 0.000 0.837 264 P CB 0.083 31.779 31.700 -0.006 0.000 0.786 265 G N -1.465 107.332 108.800 -0.005 0.000 2.273 265 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.280 265 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.280 265 G C -0.022 174.874 174.900 -0.007 0.000 1.047 265 G CA -0.359 44.737 45.100 -0.005 0.000 0.869 265 G HN 0.191 nan 8.290 nan 0.000 0.502 266 L N 0.343 121.560 121.223 -0.009 0.000 2.468 266 L HA 0.369 4.709 4.340 -0.000 0.000 0.253 266 L C 1.024 177.887 176.870 -0.012 0.000 1.237 266 L CA -0.332 54.501 54.840 -0.011 0.000 0.823 266 L CB 0.440 42.490 42.059 -0.015 0.000 1.124 266 L HN 0.350 nan 8.230 nan 0.000 0.504 267 D N 0.129 120.521 120.400 -0.012 0.000 2.256 267 D HA -0.002 4.638 4.640 -0.000 0.000 0.250 267 D C 0.566 176.856 176.300 -0.017 0.000 1.093 267 D CA -0.459 53.533 54.000 -0.012 0.000 0.882 267 D CB 1.450 42.244 40.800 -0.010 0.000 1.185 267 D HN 0.356 nan 8.370 nan 0.000 0.437 268 K N 2.790 123.181 120.400 -0.016 0.000 2.589 268 K HA -0.225 4.095 4.320 -0.000 0.000 0.195 268 K C 1.260 177.846 176.600 -0.023 0.000 1.042 268 K CA 1.361 57.636 56.287 -0.019 0.000 0.940 268 K CB -0.033 32.458 32.500 -0.015 0.000 0.776 268 K HN 0.457 nan 8.250 nan 0.000 0.487 269 E N -0.700 119.487 120.200 -0.022 0.000 2.364 269 E HA 0.113 4.463 4.350 -0.000 0.000 0.196 269 E C -0.042 176.538 176.600 -0.032 0.000 0.990 269 E CA 0.221 56.607 56.400 -0.024 0.000 0.886 269 E CB 0.116 29.806 29.700 -0.016 0.000 0.866 269 E HN 0.300 nan 8.360 nan 0.000 0.493 270 M N 1.554 121.134 119.600 -0.033 0.000 2.725 270 M HA 0.218 4.698 4.480 -0.000 0.000 0.322 270 M C -0.647 175.617 176.300 -0.060 0.000 1.393 270 M CA 0.136 55.412 55.300 -0.040 0.000 1.452 270 M CB 1.065 33.648 32.600 -0.029 0.000 1.242 270 M HN -0.132 nan 8.290 nan 0.000 0.487 271 T N 1.489 115.993 114.554 -0.084 0.000 2.893 271 T HA 0.391 4.741 4.350 -0.000 0.000 0.293 271 T C -1.921 172.659 174.700 -0.200 0.000 1.027 271 T CA -1.660 60.370 62.100 -0.117 0.000 0.988 271 T CB 1.788 70.600 68.868 -0.094 0.000 1.043 271 T HN 0.207 nan 8.240 nan 0.000 0.461 272 P HA -0.103 nan 4.420 nan 0.000 0.217 272 P C 1.338 178.134 177.300 -0.839 0.000 1.148 272 P CA 0.798 63.560 63.100 -0.563 0.000 0.828 272 P CB 0.342 31.726 31.700 -0.527 0.000 0.783 273 Q N -1.161 118.358 119.800 -0.469 0.000 2.224 273 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 273 Q C 1.985 177.903 176.000 -0.138 0.000 0.970 273 Q CA 1.193 56.831 55.803 -0.275 0.000 0.865 273 Q CB -1.024 27.643 28.738 -0.120 0.000 0.922 273 Q HN 0.174 nan 8.270 nan 0.000 0.445 274 M N -0.696 118.824 119.600 -0.133 0.000 2.099 274 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 274 M C 1.774 178.055 176.300 -0.033 0.000 1.067 274 M CA 1.342 56.605 55.300 -0.061 0.000 1.124 274 M CB -0.489 32.078 32.600 -0.057 0.000 1.353 274 M HN 0.377 nan 8.290 nan 0.000 0.410 275 L N 0.711 121.883 121.223 -0.084 0.000 2.046 275 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 275 L C 2.129 179.107 176.870 0.179 0.000 1.077 275 L CA 1.992 56.837 54.840 0.008 0.000 0.747 275 L CB -0.900 41.138 42.059 -0.035 0.000 0.896 275 L HN 0.319 nan 8.230 nan 0.000 0.432 276 F N -0.739 119.203 119.950 -0.013 0.000 2.171 276 F HA -0.233 4.293 4.527 -0.000 0.000 0.300 276 F C 2.764 178.556 175.800 -0.013 0.000 1.090 276 F CA 0.913 58.905 58.000 -0.013 0.000 1.293 276 F CB -0.210 38.784 39.000 -0.011 0.000 1.013 276 F HN 0.108 nan 8.300 nan 0.000 0.486 277 R N 0.612 121.225 120.500 0.187 0.000 2.090 277 R HA -0.098 4.242 4.340 -0.000 0.000 0.228 277 R C 2.006 178.344 176.300 0.064 0.000 1.110 277 R CA 0.912 57.071 56.100 0.097 0.000 0.973 277 R CB -0.285 30.052 30.300 0.062 0.000 0.869 277 R HN 0.081 nan 8.270 nan 0.000 0.440 278 V N -0.019 119.932 119.914 0.060 0.000 2.490 278 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 278 V C 1.594 177.711 176.094 0.037 0.000 1.061 278 V CA 1.281 63.605 62.300 0.040 0.000 1.064 278 V CB -0.230 31.611 31.823 0.030 0.000 0.670 278 V HN 0.482 nan 8.190 nan 0.000 0.461 279 C N 1.142 120.478 119.300 0.060 0.000 2.435 279 C HA 0.540 5.000 4.460 -0.000 0.000 0.326 279 C C 1.702 176.700 174.990 0.013 0.000 1.328 279 C CA -0.094 58.946 59.018 0.035 0.000 1.741 279 C CB -1.491 26.281 27.740 0.053 0.000 1.998 279 C HN 0.821 nan 8.230 nan 0.000 0.585 280 G N 1.463 110.273 108.800 0.018 0.000 2.246 280 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.273 280 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.273 280 G C 0.638 175.535 174.900 -0.004 0.000 1.055 280 G CA 0.492 45.594 45.100 0.003 0.000 0.851 280 G HN 0.540 nan 8.290 nan 0.000 0.500 281 L N -0.263 120.968 121.223 0.014 0.000 2.083 281 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 281 L C 2.124 178.992 176.870 -0.003 0.000 1.083 281 L CA 2.845 57.682 54.840 -0.004 0.000 0.752 281 L CB -0.229 41.858 42.059 0.046 0.000 0.899 281 L HN 0.278 nan 8.230 nan 0.000 0.433 282 D N -0.649 119.757 120.400 0.010 0.000 2.144 282 D HA -0.180 4.460 4.640 -0.000 0.000 0.200 282 D C 2.015 178.313 176.300 -0.004 0.000 0.978 282 D CA 1.093 55.096 54.000 0.006 0.000 0.833 282 D CB 0.100 40.907 40.800 0.011 0.000 0.961 282 D HN 0.421 nan 8.370 nan 0.000 0.470 283 E N 0.628 120.824 120.200 -0.007 0.000 2.152 283 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 283 E C 1.956 178.545 176.600 -0.019 0.000 0.983 283 E CA 0.605 56.998 56.400 -0.011 0.000 0.818 283 E CB -0.048 29.645 29.700 -0.011 0.000 0.758 283 E HN -0.065 nan 8.360 nan 0.000 0.467 284 S N -0.256 115.428 115.700 -0.027 0.000 2.382 284 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 284 S C 1.847 176.426 174.600 -0.034 0.000 1.027 284 S CA 1.250 59.427 58.200 -0.038 0.000 0.991 284 S CB -0.218 62.947 63.200 -0.058 0.000 0.823 284 S HN 0.289 nan 8.310 nan 0.000 0.469 285 M N 0.962 120.547 119.600 -0.027 0.000 2.254 285 M HA -0.005 4.475 4.480 -0.000 0.000 0.265 285 M C 2.057 178.348 176.300 -0.014 0.000 1.066 285 M CA 1.193 56.481 55.300 -0.020 0.000 1.123 285 M CB -0.038 32.555 32.600 -0.012 0.000 1.388 285 M HN 0.084 nan 8.290 nan 0.000 0.425 286 K N -0.426 119.967 120.400 -0.012 0.000 2.025 286 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 286 K C 1.662 178.255 176.600 -0.012 0.000 1.049 286 K CA 1.503 57.784 56.287 -0.010 0.000 0.933 286 K CB -0.135 32.360 32.500 -0.008 0.000 0.714 286 K HN 0.176 nan 8.250 nan 0.000 0.438 287 V N 1.664 121.569 119.914 -0.015 0.000 2.287 287 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 287 V C 2.024 178.107 176.094 -0.017 0.000 1.053 287 V CA 2.330 64.620 62.300 -0.017 0.000 1.027 287 V CB -0.568 31.242 31.823 -0.021 0.000 0.646 287 V HN 0.455 nan 8.190 nan 0.000 0.447 288 D N 0.152 120.540 120.400 -0.019 0.000 2.084 288 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 288 D C 2.141 178.432 176.300 -0.014 0.000 0.990 288 D CA 1.662 55.651 54.000 -0.019 0.000 0.826 288 D CB -0.260 40.527 40.800 -0.022 0.000 0.971 288 D HN 0.354 nan 8.370 nan 0.000 0.453 289 A N -0.022 122.791 122.820 -0.012 0.000 1.940 289 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 289 A C 2.174 179.753 177.584 -0.008 0.000 1.176 289 A CA 1.692 53.724 52.037 -0.009 0.000 0.631 289 A CB -0.668 18.328 19.000 -0.007 0.000 0.814 289 A HN 0.381 nan 8.150 nan 0.000 0.446 290 Q N -0.881 118.914 119.800 -0.009 0.000 2.079 290 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 290 Q C 2.322 178.317 176.000 -0.008 0.000 0.974 290 Q CA 1.217 57.015 55.803 -0.008 0.000 0.840 290 Q CB -0.348 28.385 28.738 -0.008 0.000 0.898 290 Q HN 0.684 nan 8.270 nan 0.000 0.430 291 A N 0.545 123.359 122.820 -0.010 0.000 2.172 291 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 291 A C 2.010 179.588 177.584 -0.009 0.000 1.154 291 A CA 1.355 53.386 52.037 -0.010 0.000 0.701 291 A CB -0.495 18.498 19.000 -0.012 0.000 0.789 291 A HN 0.453 nan 8.150 nan 0.000 0.465 292 G N -1.749 107.046 108.800 -0.009 0.000 2.744 292 G HA2 0.451 4.411 3.960 -0.000 0.000 0.211 292 G HA3 0.451 4.411 3.960 -0.000 0.000 0.211 292 G C 0.625 175.521 174.900 -0.006 0.000 1.146 292 G CA 0.807 45.903 45.100 -0.008 0.000 0.787 292 G HN 1.335 nan 8.290 nan 0.000 0.534 293 G N 0.000 108.797 108.800 -0.006 0.000 5.446 293 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 293 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925