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 1u0m_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATLCRPSVSV PEHVITMEET LELARRRHTD HPQLPLALRL IENTGVRTRH DATA SEQUENCE IVQPIEDTLE HPGFEDRNKV YEREAKSRVP AVIQRALDDA ELLATDIDVI DATA SEQUENCE IYVSCTGFMM PSLTAWLINE MGFDSTTRQI PIAQLGCAAG GAAINRAHDF DATA SEQUENCE CTAYPEANAL IVACEFCSLC YQPTDLGVGS LLCNGLFGDG IAAAVVRGRG DATA SEQUENCE GTGVRLERNG SYLIPKTEDW IMYDVKATGF HFLLDKRVPA TMEPLAPALK DATA SEQUENCE ELAGEHGWDA SDLDFYIVHA GGPRILDDLS TFLEVDPHAF RFSRATLTEY DATA SEQUENCE GNIASAVVLD ALRRLFDEGG VEEGARGLLA GFGPGITAEM SLGCWQTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.511 177.584 -0.121 0.000 1.274 2 A CA 0.000 51.959 52.037 -0.129 0.000 0.836 2 A CB 0.000 18.903 19.000 -0.162 0.000 0.831 3 T N 2.616 117.122 114.554 -0.081 0.000 2.824 3 T HA 0.534 4.884 4.350 -0.001 0.000 0.282 3 T C -0.228 174.443 174.700 -0.048 0.000 0.993 3 T CA -0.379 61.672 62.100 -0.083 0.000 0.967 3 T CB 1.157 69.954 68.868 -0.118 0.000 0.960 3 T HN 0.601 nan 8.240 nan 0.000 0.441 4 L N 3.018 124.227 121.223 -0.024 0.000 2.410 4 L HA 0.265 4.605 4.340 -0.001 0.000 0.273 4 L C 0.353 177.248 176.870 0.042 0.000 1.144 4 L CA -0.296 54.557 54.840 0.021 0.000 0.863 4 L CB 0.188 42.288 42.059 0.069 0.000 1.140 4 L HN 0.831 nan 8.230 nan 0.000 0.463 5 C N 2.301 121.619 119.300 0.030 0.000 2.372 5 C HA 0.528 4.987 4.460 -0.001 0.000 0.352 5 C C 1.031 175.975 174.990 -0.077 0.000 2.624 5 C CA -0.745 58.309 59.018 0.060 0.000 1.817 5 C CB 0.537 28.289 27.740 0.021 0.000 2.051 5 C HN 0.822 nan 8.230 nan 0.000 0.412 6 R N 2.235 122.627 120.500 -0.179 0.000 2.309 6 R HA 0.421 4.761 4.340 -0.001 0.000 0.331 6 R C -2.488 173.542 176.300 -0.450 0.000 1.116 6 R CA -1.080 54.587 56.100 -0.722 0.000 0.970 6 R CB -1.537 28.601 30.300 -0.269 0.000 1.024 6 R HN 0.706 nan 8.270 nan 0.000 0.472 7 P HA 0.075 nan 4.420 nan 0.000 0.268 7 P C -0.546 176.642 177.300 -0.187 0.000 1.204 7 P CA 0.054 63.003 63.100 -0.251 0.000 0.768 7 P CB 1.442 33.013 31.700 -0.215 0.000 0.842 8 S N 1.985 117.620 115.700 -0.108 0.000 2.489 8 S HA 0.506 4.976 4.470 -0.001 0.000 0.291 8 S C -0.520 174.049 174.600 -0.051 0.000 1.151 8 S CA -0.546 57.614 58.200 -0.066 0.000 1.082 8 S CB 0.258 63.434 63.200 -0.040 0.000 1.019 8 S HN 0.227 nan 8.310 nan 0.000 0.492 9 V N 3.208 123.102 119.914 -0.034 0.000 2.789 9 V HA 0.783 4.903 4.120 -0.001 0.000 0.311 9 V C -0.379 175.682 176.094 -0.056 0.000 1.073 9 V CA -0.745 61.532 62.300 -0.038 0.000 0.921 9 V CB 2.013 33.839 31.823 0.005 0.000 1.009 9 V HN 0.794 nan 8.190 nan 0.000 0.426 10 S N 2.500 118.137 115.700 -0.104 0.000 2.546 10 S HA 0.843 5.313 4.470 -0.001 0.000 0.272 10 S C -1.075 173.392 174.600 -0.221 0.000 1.140 10 S CA -0.403 57.715 58.200 -0.136 0.000 0.920 10 S CB 1.755 64.913 63.200 -0.070 0.000 1.083 10 S HN 1.378 nan 8.310 nan 0.000 0.476 11 V N 2.119 121.828 119.914 -0.342 0.000 2.864 11 V HA 0.846 4.966 4.120 -0.001 0.000 0.314 11 V C -2.532 173.406 176.094 -0.260 0.000 1.073 11 V CA -2.344 59.717 62.300 -0.399 0.000 0.956 11 V CB 1.247 32.554 31.823 -0.859 0.000 1.023 11 V HN 0.786 nan 8.190 nan 0.000 0.435 12 P HA 0.152 nan 4.420 nan 0.000 0.270 12 P C 0.304 177.605 177.300 0.002 0.000 1.223 12 P CA 0.098 63.174 63.100 -0.039 0.000 0.785 12 P CB 0.750 32.464 31.700 0.024 0.000 0.923 13 E N 0.387 120.514 120.200 -0.122 0.000 2.358 13 E HA -0.113 4.237 4.350 -0.001 0.000 0.195 13 E C 0.099 176.615 176.600 -0.140 0.000 1.010 13 E CA 0.996 57.314 56.400 -0.137 0.000 0.856 13 E CB -0.652 28.897 29.700 -0.251 0.000 0.795 13 E HN 0.513 nan 8.360 nan 0.000 0.504 14 H N 1.121 120.236 119.070 0.076 0.000 2.742 14 H HA 0.352 4.907 4.556 -0.000 0.000 0.302 14 H C -0.307 175.005 175.328 -0.026 0.000 1.069 14 H CA -0.467 55.593 56.048 0.020 0.000 1.446 14 H CB 1.260 31.019 29.762 -0.005 0.000 1.462 14 H HN -0.128 nan 8.280 nan 0.000 0.499 15 V N 5.707 125.627 119.914 0.011 0.000 2.513 15 V HA 0.306 4.425 4.120 -0.001 0.000 0.299 15 V C 0.344 176.385 176.094 -0.089 0.000 1.035 15 V CA -0.786 61.413 62.300 -0.169 0.000 0.889 15 V CB 2.449 34.139 31.823 -0.221 0.000 0.988 15 V HN 0.641 nan 8.190 nan 0.000 0.440 16 I N 4.202 124.709 120.570 -0.105 0.000 2.447 16 I HA 0.548 4.718 4.170 -0.001 0.000 0.287 16 I C 0.509 176.593 176.117 -0.054 0.000 1.023 16 I CA -0.072 61.193 61.300 -0.057 0.000 1.083 16 I CB 2.009 39.984 38.000 -0.041 0.000 1.245 16 I HN 0.866 nan 8.210 nan 0.000 0.434 17 T N 2.925 117.456 114.554 -0.037 0.000 2.847 17 T HA 0.184 4.534 4.350 -0.001 0.000 0.279 17 T C 0.959 175.651 174.700 -0.014 0.000 0.984 17 T CA -0.527 61.558 62.100 -0.025 0.000 0.988 17 T CB 1.405 70.262 68.868 -0.018 0.000 1.040 17 T HN 0.758 nan 8.240 nan 0.000 0.528 18 M N 0.361 119.956 119.600 -0.009 0.000 2.080 18 M HA -0.068 4.412 4.480 -0.001 0.000 0.260 18 M C 2.260 178.558 176.300 -0.003 0.000 1.068 18 M CA 1.935 57.233 55.300 -0.004 0.000 1.109 18 M CB -0.895 31.703 32.600 -0.003 0.000 1.342 18 M HN 0.867 nan 8.290 nan 0.000 0.405 19 E N -0.112 120.086 120.200 -0.003 0.000 2.058 19 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 19 E C 1.922 178.522 176.600 -0.001 0.000 0.997 19 E CA 2.060 58.460 56.400 -0.001 0.000 0.801 19 E CB -0.180 29.519 29.700 -0.001 0.000 0.746 19 E HN 0.707 nan 8.360 nan 0.000 0.450 20 E N -0.490 119.707 120.200 -0.005 0.000 2.085 20 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 20 E C 2.133 178.730 176.600 -0.005 0.000 0.994 20 E CA 1.661 58.057 56.400 -0.007 0.000 0.801 20 E CB -0.113 29.578 29.700 -0.014 0.000 0.743 20 E HN 0.196 nan 8.360 nan 0.000 0.453 21 T N 1.318 115.869 114.554 -0.006 0.000 2.684 21 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 21 T C 1.751 176.458 174.700 0.010 0.000 1.036 21 T CA 0.941 63.040 62.100 -0.001 0.000 1.148 21 T CB -0.196 68.673 68.868 0.002 0.000 0.863 21 T HN -0.022 nan 8.240 nan 0.000 0.436 22 L N 1.084 122.313 121.223 0.009 0.000 2.046 22 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 22 L C 2.441 179.325 176.870 0.023 0.000 1.077 22 L CA 1.623 56.472 54.840 0.014 0.000 0.747 22 L CB -0.865 41.200 42.059 0.009 0.000 0.896 22 L HN 0.361 nan 8.230 nan 0.000 0.432 23 E N -0.594 119.617 120.200 0.018 0.000 2.023 23 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 23 E C 2.271 178.891 176.600 0.033 0.000 1.003 23 E CA 1.319 57.732 56.400 0.021 0.000 0.809 23 E CB -0.345 29.362 29.700 0.012 0.000 0.755 23 E HN 0.390 nan 8.360 nan 0.000 0.449 24 L N 0.829 122.069 121.223 0.029 0.000 1.971 24 L HA -0.247 4.093 4.340 -0.001 0.000 0.215 24 L C 2.734 179.662 176.870 0.096 0.000 1.072 24 L CA 1.258 56.123 54.840 0.041 0.000 0.758 24 L CB -0.816 41.252 42.059 0.015 0.000 0.889 24 L HN 0.168 nan 8.230 nan 0.000 0.433 25 A N -0.243 122.641 122.820 0.108 0.000 1.948 25 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 25 A C 2.453 180.155 177.584 0.197 0.000 1.177 25 A CA 1.882 54.026 52.037 0.179 0.000 0.636 25 A CB -0.588 18.450 19.000 0.064 0.000 0.815 25 A HN 0.333 nan 8.150 nan 0.000 0.449 26 R N -1.135 119.429 120.500 0.107 0.000 2.061 26 R HA -0.035 4.305 4.340 -0.001 0.000 0.230 26 R C 2.562 178.915 176.300 0.088 0.000 1.140 26 R CA 1.394 57.548 56.100 0.090 0.000 0.940 26 R CB -0.276 30.056 30.300 0.054 0.000 0.839 26 R HN 0.474 nan 8.270 nan 0.000 0.429 27 R N 0.124 120.661 120.500 0.062 0.000 2.105 27 R HA -0.108 4.232 4.340 -0.001 0.000 0.239 27 R C 2.067 178.376 176.300 0.015 0.000 1.135 27 R CA 1.415 57.536 56.100 0.035 0.000 0.967 27 R CB -0.073 30.241 30.300 0.023 0.000 0.861 27 R HN 0.185 nan 8.270 nan 0.000 0.442 28 R N -0.995 119.517 120.500 0.020 0.000 2.313 28 R HA 0.008 4.348 4.340 -0.001 0.000 0.199 28 R C 0.170 176.196 176.300 -0.457 0.000 0.958 28 R CA 0.648 56.663 56.100 -0.143 0.000 1.047 28 R CB 0.255 30.504 30.300 -0.085 0.000 0.955 28 R HN 0.349 nan 8.270 nan 0.000 0.481 29 H N -2.361 116.755 119.070 0.076 0.000 3.043 29 H HA 0.051 4.607 4.556 -0.001 0.000 0.244 29 H C 1.064 176.456 175.328 0.106 0.000 1.199 29 H CA -0.131 55.982 56.048 0.108 0.000 0.956 29 H CB 0.810 30.642 29.762 0.116 0.000 2.305 29 H HN -0.066 nan 8.280 nan 0.000 0.665 30 T N -0.240 114.390 114.554 0.126 0.000 2.751 30 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 30 T C 1.329 176.090 174.700 0.102 0.000 1.045 30 T CA 2.344 64.503 62.100 0.097 0.000 1.142 30 T CB -0.080 68.820 68.868 0.054 0.000 0.851 30 T HN 0.317 nan 8.240 nan 0.000 0.474 31 D N -0.371 120.090 120.400 0.101 0.000 2.350 31 D HA 0.058 4.697 4.640 -0.001 0.000 0.213 31 D C 0.621 176.981 176.300 0.099 0.000 1.031 31 D CA 0.087 54.133 54.000 0.077 0.000 0.861 31 D CB -0.456 40.367 40.800 0.039 0.000 0.926 31 D HN 0.517 nan 8.370 nan 0.000 0.520 32 H N 1.792 120.915 119.070 0.090 0.000 3.145 32 H HA -0.001 4.554 4.556 -0.000 0.000 0.288 32 H C -1.567 173.793 175.328 0.054 0.000 0.969 32 H CA -0.962 55.139 56.048 0.088 0.000 1.444 32 H CB 1.361 31.199 29.762 0.126 0.000 1.500 32 H HN -0.126 nan 8.280 nan 0.000 0.552 33 P HA -0.118 nan 4.420 nan 0.000 0.219 33 P C 0.710 178.132 177.300 0.203 0.000 1.146 33 P CA 1.255 64.405 63.100 0.082 0.000 0.808 33 P CB 0.360 32.041 31.700 -0.032 0.000 0.779 34 Q N -1.586 118.503 119.800 0.481 0.000 2.188 34 Q HA 0.152 4.491 4.340 -0.001 0.000 0.212 34 Q C 1.461 177.507 176.000 0.077 0.000 0.846 34 Q CA -0.291 55.659 55.803 0.244 0.000 0.989 34 Q CB -0.017 28.866 28.738 0.241 0.000 1.114 34 Q HN 0.215 nan 8.270 nan 0.000 0.488 35 L N 2.962 124.262 121.223 0.128 0.000 1.971 35 L HA -0.144 4.196 4.340 -0.001 0.000 0.215 35 L C -0.764 176.101 176.870 -0.008 0.000 1.072 35 L CA 2.393 57.235 54.840 0.005 0.000 0.758 35 L CB -1.187 40.929 42.059 0.095 0.000 0.889 35 L HN 0.110 nan 8.230 nan 0.000 0.433 36 P HA -0.229 nan 4.420 nan 0.000 0.216 36 P C 2.050 179.348 177.300 -0.003 0.000 1.150 36 P CA 1.640 64.747 63.100 0.012 0.000 0.843 36 P CB -0.222 31.491 31.700 0.021 0.000 0.787 37 L N -0.031 121.190 121.223 -0.004 0.000 2.046 37 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 37 L C 2.522 179.372 176.870 -0.034 0.000 1.077 37 L CA 2.101 56.934 54.840 -0.013 0.000 0.747 37 L CB -1.524 40.532 42.059 -0.004 0.000 0.896 37 L HN -0.082 nan 8.230 nan 0.000 0.432 38 A N -0.457 122.322 122.820 -0.069 0.000 1.858 38 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 38 A C 2.127 179.676 177.584 -0.059 0.000 1.190 38 A CA 2.004 53.983 52.037 -0.097 0.000 0.617 38 A CB -0.983 17.897 19.000 -0.199 0.000 0.827 38 A HN 0.418 nan 8.150 nan 0.000 0.443 39 L N -0.241 120.955 121.223 -0.045 0.000 2.042 39 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 39 L C 2.564 179.426 176.870 -0.014 0.000 1.076 39 L CA 2.252 57.078 54.840 -0.022 0.000 0.749 39 L CB -1.062 40.991 42.059 -0.009 0.000 0.893 39 L HN 0.554 nan 8.230 nan 0.000 0.432 40 R N -0.777 119.716 120.500 -0.012 0.000 2.073 40 R HA -0.182 4.158 4.340 -0.001 0.000 0.234 40 R C 2.250 178.545 176.300 -0.009 0.000 1.134 40 R CA 1.355 57.451 56.100 -0.008 0.000 0.952 40 R CB -0.240 30.056 30.300 -0.006 0.000 0.850 40 R HN 0.163 nan 8.270 nan 0.000 0.433 41 L N 0.981 122.197 121.223 -0.012 0.000 2.012 41 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 41 L C 2.333 179.199 176.870 -0.006 0.000 1.073 41 L CA 1.712 56.546 54.840 -0.009 0.000 0.748 41 L CB -0.598 41.454 42.059 -0.012 0.000 0.891 41 L HN 0.277 nan 8.230 nan 0.000 0.431 42 I N -0.913 119.653 120.570 -0.008 0.000 2.127 42 I HA -0.326 3.844 4.170 -0.001 0.000 0.241 42 I C 2.578 178.693 176.117 -0.003 0.000 1.075 42 I CA 1.512 62.810 61.300 -0.002 0.000 1.334 42 I CB -0.314 37.685 38.000 -0.002 0.000 1.040 42 I HN 0.369 nan 8.210 nan 0.000 0.405 43 E N 1.185 121.383 120.200 -0.004 0.000 2.085 43 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 43 E C 1.817 178.414 176.600 -0.004 0.000 0.994 43 E CA 1.542 57.940 56.400 -0.003 0.000 0.801 43 E CB -0.082 29.617 29.700 -0.003 0.000 0.743 43 E HN 0.505 nan 8.360 nan 0.000 0.453 44 N N -0.804 117.893 118.700 -0.005 0.000 2.364 44 N HA -0.111 4.629 4.740 -0.001 0.000 0.183 44 N C 1.471 176.977 175.510 -0.006 0.000 1.022 44 N CA 0.901 53.947 53.050 -0.005 0.000 0.883 44 N CB 0.003 38.486 38.487 -0.005 0.000 0.965 44 N HN 0.067 nan 8.380 nan 0.000 0.438 45 T N -0.409 114.140 114.554 -0.007 0.000 2.849 45 T HA -0.081 4.269 4.350 -0.001 0.000 0.270 45 T C 1.424 176.117 174.700 -0.011 0.000 1.066 45 T CA 1.219 63.312 62.100 -0.010 0.000 1.130 45 T CB -0.415 68.445 68.868 -0.013 0.000 0.864 45 T HN 0.567 nan 8.240 nan 0.000 0.481 46 G N 0.375 109.170 108.800 -0.008 0.000 2.155 46 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.257 46 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.257 46 G C 0.291 175.186 174.900 -0.008 0.000 0.983 46 G CA 0.256 45.351 45.100 -0.008 0.000 0.676 46 G HN 0.557 nan 8.290 nan 0.000 0.528 47 V N 1.661 121.571 119.914 -0.007 0.000 2.370 47 V HA 0.274 4.393 4.120 -0.001 0.000 0.257 47 V C 1.784 177.879 176.094 0.001 0.000 1.064 47 V CA 0.705 63.004 62.300 -0.002 0.000 0.975 47 V CB 0.664 32.486 31.823 -0.002 0.000 1.067 47 V HN 0.678 nan 8.190 nan 0.000 0.485 48 R N 3.875 124.376 120.500 0.001 0.000 2.093 48 R HA 0.051 4.391 4.340 -0.001 0.000 0.224 48 R C 0.705 177.005 176.300 -0.001 0.000 1.101 48 R CA 1.036 57.136 56.100 -0.001 0.000 0.979 48 R CB -0.013 30.285 30.300 -0.003 0.000 0.877 48 R HN 0.643 nan 8.270 nan 0.000 0.441 49 T N -2.030 112.530 114.554 0.010 0.000 2.900 49 T HA 0.654 5.004 4.350 -0.001 0.000 0.303 49 T C -0.880 173.839 174.700 0.032 0.000 1.142 49 T CA -1.162 60.934 62.100 -0.007 0.000 1.007 49 T CB 2.579 71.433 68.868 -0.023 0.000 1.156 49 T HN 0.222 nan 8.240 nan 0.000 0.490 50 R N 0.229 120.710 120.500 -0.032 0.000 2.774 50 R HA 0.596 4.935 4.340 -0.001 0.000 0.272 50 R C -1.423 174.817 176.300 -0.101 0.000 1.000 50 R CA -0.973 55.157 56.100 0.049 0.000 0.906 50 R CB 1.803 32.142 30.300 0.065 0.000 1.227 50 R HN 0.725 nan 8.270 nan 0.000 0.468 51 H N 1.103 120.221 119.070 0.080 0.000 2.524 51 H HA 0.560 5.116 4.556 -0.001 0.000 0.353 51 H C -0.372 174.994 175.328 0.063 0.000 1.136 51 H CA -0.717 55.362 56.048 0.052 0.000 1.193 51 H CB 1.660 31.416 29.762 -0.009 0.000 1.558 51 H HN 0.448 nan 8.280 nan 0.000 0.515 52 I N -0.520 120.158 120.570 0.180 0.000 2.828 52 I HA 0.329 4.498 4.170 -0.001 0.000 0.302 52 I C 0.745 176.946 176.117 0.139 0.000 1.101 52 I CA -1.250 60.128 61.300 0.130 0.000 1.031 52 I CB 2.320 40.361 38.000 0.068 0.000 1.231 52 I HN 0.508 nan 8.210 nan 0.000 0.427 53 V N 0.833 120.762 119.914 0.025 0.000 2.809 53 V HA 0.034 4.154 4.120 -0.001 0.000 0.256 53 V C 0.799 176.945 176.094 0.086 0.000 1.080 53 V CA 0.921 63.195 62.300 -0.043 0.000 1.102 53 V CB -1.283 30.285 31.823 -0.424 0.000 0.705 53 V HN 0.879 nan 8.190 nan 0.000 0.475 54 Q N 0.229 120.019 119.800 -0.017 0.000 2.351 54 Q HA 0.520 4.860 4.340 -0.001 0.000 0.273 54 Q C -2.787 172.913 176.000 -0.499 0.000 1.077 54 Q CA -2.503 53.191 55.803 -0.182 0.000 0.843 54 Q CB 1.452 30.104 28.738 -0.142 0.000 1.367 54 Q HN 0.135 nan 8.270 nan 0.000 0.449 55 P HA -0.082 nan 4.420 nan 0.000 0.269 55 P C 0.368 177.487 177.300 -0.301 0.000 1.217 55 P CA -0.041 62.655 63.100 -0.674 0.000 0.783 55 P CB 0.493 31.946 31.700 -0.410 0.000 0.898 56 I N 1.931 122.385 120.570 -0.194 0.000 2.264 56 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 56 I C 1.511 177.561 176.117 -0.110 0.000 1.111 56 I CA 1.929 63.153 61.300 -0.128 0.000 1.382 56 I CB -0.676 37.271 38.000 -0.089 0.000 1.060 56 I HN 0.309 nan 8.210 nan 0.000 0.418 57 E N 0.509 120.652 120.200 -0.095 0.000 2.204 57 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 57 E C 1.762 178.330 176.600 -0.053 0.000 0.990 57 E CA 1.393 57.755 56.400 -0.062 0.000 0.821 57 E CB -0.314 29.357 29.700 -0.049 0.000 0.750 57 E HN 0.568 nan 8.360 nan 0.000 0.477 58 D N -0.551 119.802 120.400 -0.079 0.000 2.183 58 D HA -0.082 4.557 4.640 -0.001 0.000 0.205 58 D C 2.002 178.277 176.300 -0.041 0.000 0.962 58 D CA 1.518 55.483 54.000 -0.057 0.000 0.849 58 D CB -0.329 40.422 40.800 -0.082 0.000 0.978 58 D HN 0.239 nan 8.370 nan 0.000 0.488 59 T N 0.080 114.591 114.554 -0.072 0.000 2.995 59 T HA -0.032 4.318 4.350 -0.001 0.000 0.269 59 T C 2.081 176.765 174.700 -0.027 0.000 1.091 59 T CA 0.445 62.513 62.100 -0.054 0.000 1.128 59 T CB -0.170 68.645 68.868 -0.087 0.000 0.891 59 T HN 0.051 nan 8.240 nan 0.000 0.492 60 L N 0.165 121.357 121.223 -0.051 0.000 2.313 60 L HA 0.195 4.535 4.340 -0.001 0.000 0.214 60 L C 1.141 178.136 176.870 0.209 0.000 1.119 60 L CA 0.443 55.286 54.840 0.004 0.000 0.809 60 L CB -0.142 41.893 42.059 -0.041 0.000 0.933 60 L HN 0.251 nan 8.230 nan 0.000 0.449 61 E N -0.346 119.928 120.200 0.123 0.000 2.319 61 E HA 0.137 4.486 4.350 -0.001 0.000 0.268 61 E C -0.846 175.857 176.600 0.172 0.000 1.050 61 E CA -0.033 56.447 56.400 0.134 0.000 0.878 61 E CB 1.061 30.805 29.700 0.074 0.000 1.066 61 E HN 0.139 nan 8.360 nan 0.000 0.406 62 H N 3.062 122.170 119.070 0.064 0.000 2.786 62 H HA 0.217 4.773 4.556 -0.001 0.000 0.284 62 H C -1.581 173.763 175.328 0.026 0.000 1.104 62 H CA -1.764 54.308 56.048 0.039 0.000 1.339 62 H CB 0.972 30.734 29.762 -0.001 0.000 1.427 62 H HN 0.230 nan 8.280 nan 0.000 0.497 63 P HA 0.195 nan 4.420 nan 0.000 0.249 63 P C 0.156 177.560 177.300 0.174 0.000 1.241 63 P CA 0.612 63.805 63.100 0.155 0.000 0.781 63 P CB 0.465 32.220 31.700 0.092 0.000 1.088 64 G N 0.391 109.402 108.800 0.350 0.000 2.650 64 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.686 64 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.686 64 G C -0.134 174.974 174.900 0.346 0.000 1.205 64 G CA -0.398 44.839 45.100 0.229 0.000 0.781 64 G HN 0.133 nan 8.290 nan 0.000 0.648 65 F N 0.300 120.329 119.950 0.131 0.000 2.171 65 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 65 F C 2.434 178.225 175.800 -0.016 0.000 1.090 65 F CA 2.173 60.190 58.000 0.027 0.000 1.293 65 F CB 0.169 39.135 39.000 -0.056 0.000 1.013 65 F HN 0.821 nan 8.300 nan 0.000 0.486 66 E N 0.409 120.577 120.200 -0.053 0.000 2.031 66 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 66 E C 1.666 178.213 176.600 -0.088 0.000 0.994 66 E CA 1.938 58.240 56.400 -0.163 0.000 0.800 66 E CB -0.172 29.479 29.700 -0.083 0.000 0.752 66 E HN 0.368 nan 8.360 nan 0.000 0.447 67 D N -0.232 120.164 120.400 -0.007 0.000 2.144 67 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 67 D C 2.063 178.371 176.300 0.014 0.000 0.978 67 D CA 0.750 54.753 54.000 0.005 0.000 0.833 67 D CB -0.172 40.646 40.800 0.029 0.000 0.961 67 D HN 0.018 nan 8.370 nan 0.000 0.470 68 R N 0.560 121.087 120.500 0.046 0.000 2.080 68 R HA -0.084 4.256 4.340 -0.001 0.000 0.236 68 R C 1.836 178.176 176.300 0.067 0.000 1.137 68 R CA 1.261 57.393 56.100 0.054 0.000 0.943 68 R CB -0.569 29.777 30.300 0.077 0.000 0.846 68 R HN 0.070 nan 8.270 nan 0.000 0.431 69 N N -0.172 118.522 118.700 -0.009 0.000 2.289 69 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 69 N C 1.194 176.741 175.510 0.061 0.000 1.016 69 N CA 1.107 54.150 53.050 -0.012 0.000 0.872 69 N CB 0.095 38.398 38.487 -0.306 0.000 0.973 69 N HN 0.027 nan 8.380 nan 0.000 0.433 70 K N -0.445 119.953 120.400 -0.004 0.000 2.025 70 K HA 0.030 4.349 4.320 -0.001 0.000 0.207 70 K C 1.721 178.324 176.600 0.005 0.000 1.049 70 K CA 0.683 56.963 56.287 -0.011 0.000 0.933 70 K CB -0.386 32.095 32.500 -0.031 0.000 0.714 70 K HN -0.034 nan 8.250 nan 0.000 0.438 71 V N 0.453 120.377 119.914 0.017 0.000 2.392 71 V HA -0.280 3.840 4.120 -0.001 0.000 0.249 71 V C 1.953 178.053 176.094 0.011 0.000 1.059 71 V CA 1.917 64.211 62.300 -0.011 0.000 1.051 71 V CB -0.636 31.177 31.823 -0.017 0.000 0.658 71 V HN 0.323 nan 8.190 nan 0.000 0.455 72 Y N 2.097 122.412 120.300 0.025 0.000 2.097 72 Y HA -0.335 4.215 4.550 -0.000 0.000 0.282 72 Y C 2.719 178.717 175.900 0.163 0.000 1.152 72 Y CA 2.494 60.701 58.100 0.178 0.000 1.136 72 Y CB -0.218 38.365 38.460 0.205 0.000 0.975 72 Y HN 0.539 nan 8.280 nan 0.000 0.498 73 E N 0.042 120.210 120.200 -0.054 0.000 2.106 73 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 73 E C 2.400 178.847 176.600 -0.255 0.000 0.984 73 E CA 1.059 57.321 56.400 -0.230 0.000 0.806 73 E CB -0.541 29.068 29.700 -0.151 0.000 0.750 73 E HN 0.477 nan 8.360 nan 0.000 0.458 74 R N 0.947 121.344 120.500 -0.172 0.000 2.073 74 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 74 R C 1.979 178.186 176.300 -0.155 0.000 1.134 74 R CA 1.650 57.651 56.100 -0.165 0.000 0.952 74 R CB -0.031 30.202 30.300 -0.112 0.000 0.850 74 R HN 0.145 nan 8.270 nan 0.000 0.433 75 E N 0.188 120.290 120.200 -0.164 0.000 2.204 75 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 75 E C 1.724 178.330 176.600 0.010 0.000 0.989 75 E CA 1.166 57.453 56.400 -0.189 0.000 0.824 75 E CB -0.064 29.300 29.700 -0.559 0.000 0.756 75 E HN 0.481 nan 8.360 nan 0.000 0.477 76 A N 1.177 124.029 122.820 0.053 0.000 1.970 76 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 76 A C 2.051 179.608 177.584 -0.045 0.000 1.170 76 A CA 0.931 53.006 52.037 0.063 0.000 0.645 76 A CB -0.108 18.778 19.000 -0.190 0.000 0.816 76 A HN 0.058 nan 8.150 nan 0.000 0.447 77 K N 0.483 120.747 120.400 -0.227 0.000 2.103 77 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 77 K C 2.093 178.720 176.600 0.045 0.000 1.052 77 K CA 1.535 57.614 56.287 -0.347 0.000 0.945 77 K CB -0.117 31.880 32.500 -0.838 0.000 0.722 77 K HN 0.620 nan 8.250 nan 0.000 0.443 78 S N 0.286 115.992 115.700 0.011 0.000 2.562 78 S HA 0.060 4.530 4.470 -0.001 0.000 0.221 78 S C 1.614 176.258 174.600 0.073 0.000 0.975 78 S CA 0.196 58.433 58.200 0.062 0.000 0.918 78 S CB 0.118 63.326 63.200 0.014 0.000 0.772 78 S HN 0.221 nan 8.310 nan 0.000 0.531 79 R N -0.063 120.491 120.500 0.090 0.000 2.276 79 R HA 0.304 4.643 4.340 -0.001 0.000 0.195 79 R C 1.917 178.282 176.300 0.109 0.000 0.908 79 R CA 0.595 56.752 56.100 0.095 0.000 1.083 79 R CB -0.371 29.999 30.300 0.117 0.000 1.182 79 R HN 0.234 nan 8.270 nan 0.000 0.608 80 V N 2.507 122.503 119.914 0.137 0.000 2.252 80 V HA -0.189 3.931 4.120 -0.001 0.000 0.249 80 V C -0.890 175.289 176.094 0.141 0.000 1.056 80 V CA 2.086 64.469 62.300 0.139 0.000 1.022 80 V CB -1.224 30.714 31.823 0.191 0.000 0.641 80 V HN 0.140 nan 8.190 nan 0.000 0.445 81 P HA -0.300 nan 4.420 nan 0.000 0.218 81 P C 1.776 179.128 177.300 0.086 0.000 1.165 81 P CA 2.614 65.798 63.100 0.139 0.000 0.922 81 P CB -0.267 31.518 31.700 0.141 0.000 0.794 82 A N -0.952 121.909 122.820 0.068 0.000 1.892 82 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 82 A C 2.359 179.963 177.584 0.033 0.000 1.188 82 A CA 2.495 54.556 52.037 0.040 0.000 0.631 82 A CB -1.823 17.196 19.000 0.031 0.000 0.822 82 A HN 0.068 nan 8.150 nan 0.000 0.447 83 V N 0.109 120.045 119.914 0.036 0.000 2.343 83 V HA -0.282 3.838 4.120 -0.001 0.000 0.247 83 V C 2.419 178.531 176.094 0.030 0.000 1.051 83 V CA 2.003 64.315 62.300 0.021 0.000 1.036 83 V CB -0.750 31.079 31.823 0.010 0.000 0.654 83 V HN 0.573 nan 8.190 nan 0.000 0.451 84 I N -0.267 120.339 120.570 0.061 0.000 2.208 84 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 84 I C 2.674 178.828 176.117 0.062 0.000 1.097 84 I CA 1.796 63.148 61.300 0.086 0.000 1.363 84 I CB -0.339 37.758 38.000 0.161 0.000 1.051 84 I HN 0.368 nan 8.210 nan 0.000 0.413 85 Q N 1.568 121.393 119.800 0.042 0.000 1.967 85 Q HA -0.265 4.075 4.340 -0.001 0.000 0.210 85 Q C 2.180 178.183 176.000 0.005 0.000 1.005 85 Q CA 2.062 57.871 55.803 0.010 0.000 0.862 85 Q CB -0.308 28.432 28.738 0.002 0.000 0.939 85 Q HN 0.255 nan 8.270 nan 0.000 0.417 86 R N -0.488 120.016 120.500 0.006 0.000 2.226 86 R HA -0.143 4.197 4.340 -0.001 0.000 0.246 86 R C 2.048 178.347 176.300 -0.003 0.000 1.161 86 R CA 1.119 57.219 56.100 0.001 0.000 0.997 86 R CB -0.463 29.837 30.300 0.000 0.000 0.870 86 R HN 0.403 nan 8.270 nan 0.000 0.465 87 A N 0.152 122.973 122.820 0.000 0.000 2.021 87 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 87 A C 1.953 179.540 177.584 0.005 0.000 1.163 87 A CA 0.585 52.618 52.037 -0.006 0.000 0.676 87 A CB -0.059 18.940 19.000 -0.001 0.000 0.818 87 A HN 0.162 nan 8.150 nan 0.000 0.453 88 L N -0.650 120.580 121.223 0.012 0.000 2.068 88 L HA -0.090 4.249 4.340 -0.001 0.000 0.204 88 L C 1.930 178.800 176.870 -0.001 0.000 1.076 88 L CA 1.055 55.899 54.840 0.007 0.000 0.753 88 L CB -0.616 41.435 42.059 -0.013 0.000 0.910 88 L HN 0.221 nan 8.230 nan 0.000 0.439 89 D N 0.434 120.832 120.400 -0.003 0.000 2.133 89 D HA -0.209 4.431 4.640 -0.001 0.000 0.195 89 D C 1.688 177.995 176.300 0.011 0.000 0.997 89 D CA 1.487 55.487 54.000 0.000 0.000 0.840 89 D CB -0.269 40.532 40.800 0.001 0.000 0.947 89 D HN 0.301 nan 8.370 nan 0.000 0.452 90 D N -0.026 120.382 120.400 0.014 0.000 2.097 90 D HA -0.019 4.621 4.640 -0.001 0.000 0.197 90 D C 1.871 178.190 176.300 0.032 0.000 0.984 90 D CA 1.486 55.503 54.000 0.028 0.000 0.826 90 D CB -0.226 40.584 40.800 0.016 0.000 0.973 90 D HN 0.170 nan 8.370 nan 0.000 0.460 91 A N 0.112 122.943 122.820 0.019 0.000 2.167 91 A HA -0.010 4.310 4.320 -0.001 0.000 0.214 91 A C 0.043 177.637 177.584 0.015 0.000 1.151 91 A CA 0.347 52.395 52.037 0.019 0.000 0.735 91 A CB -0.378 18.631 19.000 0.015 0.000 0.802 91 A HN 0.254 nan 8.150 nan 0.000 0.467 92 E N -0.813 119.394 120.200 0.012 0.000 2.442 92 E HA -0.127 4.223 4.350 -0.001 0.000 0.177 92 E C -1.181 175.419 176.600 0.001 0.000 1.505 92 E CA 0.348 56.752 56.400 0.006 0.000 0.662 92 E CB -1.325 28.381 29.700 0.009 0.000 1.117 92 E HN 0.315 nan 8.360 nan 0.000 0.375 93 L N 0.532 121.751 121.223 -0.006 0.000 2.671 93 L HA 0.595 4.935 4.340 -0.001 0.000 0.259 93 L C -0.050 176.798 176.870 -0.037 0.000 1.021 93 L CA -0.840 53.992 54.840 -0.012 0.000 0.871 93 L CB 1.238 43.300 42.059 0.005 0.000 1.472 93 L HN 0.309 nan 8.230 nan 0.000 0.410 94 L N -1.301 119.887 121.223 -0.058 0.000 2.331 94 L HA 0.894 5.233 4.340 -0.001 0.000 0.268 94 L C 1.329 178.090 176.870 -0.181 0.000 1.015 94 L CA -0.608 54.165 54.840 -0.112 0.000 0.807 94 L CB 0.940 42.938 42.059 -0.101 0.000 1.293 94 L HN 0.654 nan 8.230 nan 0.000 0.451 95 A N 0.070 122.676 122.820 -0.356 0.000 1.958 95 A HA -0.172 4.147 4.320 -0.001 0.000 0.221 95 A C 1.840 179.179 177.584 -0.408 0.000 1.178 95 A CA 2.534 54.105 52.037 -0.778 0.000 0.642 95 A CB -1.424 16.921 19.000 -1.093 0.000 0.816 95 A HN 0.933 nan 8.150 nan 0.000 0.453 96 T N -0.580 113.849 114.554 -0.207 0.000 3.160 96 T HA 0.037 4.386 4.350 -0.001 0.000 0.257 96 T C 0.446 175.148 174.700 0.002 0.000 1.147 96 T CA 1.281 63.344 62.100 -0.062 0.000 1.064 96 T CB -0.287 68.544 68.868 -0.062 0.000 0.949 96 T HN 0.567 nan 8.240 nan 0.000 0.526 97 D N 0.227 120.632 120.400 0.009 0.000 2.369 97 D HA 0.149 4.789 4.640 -0.001 0.000 0.211 97 D C -0.102 176.245 176.300 0.079 0.000 1.077 97 D CA 0.009 54.030 54.000 0.035 0.000 0.842 97 D CB 0.344 41.154 40.800 0.018 0.000 0.947 97 D HN 0.261 nan 8.370 nan 0.000 0.509 98 I N 1.066 121.715 120.570 0.132 0.000 2.331 98 I HA 0.142 4.312 4.170 -0.001 0.000 0.292 98 I C 0.343 176.532 176.117 0.120 0.000 0.998 98 I CA -0.116 61.277 61.300 0.155 0.000 1.267 98 I CB 1.496 39.656 38.000 0.265 0.000 1.386 98 I HN -0.120 nan 8.210 nan 0.000 0.476 99 D N 3.960 124.418 120.400 0.096 0.000 2.327 99 D HA 0.069 4.708 4.640 -0.001 0.000 0.205 99 D C 0.261 176.530 176.300 -0.053 0.000 0.989 99 D CA 0.673 54.725 54.000 0.087 0.000 0.873 99 D CB 0.891 41.830 40.800 0.232 0.000 0.955 99 D HN 0.234 nan 8.370 nan 0.000 0.515 100 V N 0.958 120.750 119.914 -0.202 0.000 2.777 100 V HA 0.359 4.479 4.120 -0.001 0.000 0.306 100 V C -1.715 174.206 176.094 -0.289 0.000 1.112 100 V CA -0.809 61.254 62.300 -0.395 0.000 0.917 100 V CB 1.760 32.980 31.823 -1.005 0.000 1.018 100 V HN -0.073 nan 8.190 nan 0.000 0.426 101 I N 6.980 127.396 120.570 -0.256 0.000 2.392 101 I HA 0.509 4.678 4.170 -0.001 0.000 0.295 101 I C -0.532 175.499 176.117 -0.143 0.000 0.985 101 I CA -0.594 60.575 61.300 -0.217 0.000 1.221 101 I CB 1.814 39.642 38.000 -0.286 0.000 1.366 101 I HN 0.479 nan 8.210 nan 0.000 0.467 102 I N 6.691 127.209 120.570 -0.087 0.000 2.464 102 I HA 0.196 4.366 4.170 -0.001 0.000 0.277 102 I C -1.085 175.041 176.117 0.016 0.000 1.040 102 I CA -0.602 60.673 61.300 -0.041 0.000 1.153 102 I CB 0.917 38.883 38.000 -0.058 0.000 1.274 102 I HN 0.462 nan 8.210 nan 0.000 0.469 103 Y N 7.579 127.834 120.300 -0.076 0.000 2.367 103 Y HA 0.537 5.087 4.550 -0.001 0.000 0.342 103 Y C -0.190 175.691 175.900 -0.031 0.000 0.979 103 Y CA -0.737 57.330 58.100 -0.056 0.000 1.161 103 Y CB 1.127 39.552 38.460 -0.057 0.000 1.155 103 Y HN 0.335 nan 8.280 nan 0.000 0.503 104 V N 3.021 122.747 119.914 -0.313 0.000 2.495 104 V HA 0.872 4.992 4.120 -0.001 0.000 0.298 104 V C -0.625 175.305 176.094 -0.272 0.000 1.031 104 V CA -0.454 61.736 62.300 -0.184 0.000 0.871 104 V CB 1.287 33.041 31.823 -0.114 0.000 0.988 104 V HN 0.721 nan 8.190 nan 0.000 0.432 105 S N 3.001 118.658 115.700 -0.072 0.000 2.560 105 S HA 0.451 4.921 4.470 -0.001 0.000 0.283 105 S C -0.087 174.560 174.600 0.079 0.000 1.141 105 S CA 0.028 58.221 58.200 -0.010 0.000 0.902 105 S CB 1.298 64.557 63.200 0.099 0.000 1.104 105 S HN 2.069 nan 8.310 nan 0.000 0.454 106 C N 1.844 121.189 119.300 0.076 0.000 3.385 106 C HA 0.442 4.902 4.460 -0.001 0.000 0.288 106 C C 1.619 176.764 174.990 0.258 0.000 1.429 106 C CA 0.557 59.660 59.018 0.143 0.000 1.778 106 C CB -1.257 26.511 27.740 0.046 0.000 2.503 106 C HN 0.890 nan 8.230 nan 0.000 0.646 107 T N -1.876 112.772 114.554 0.156 0.000 3.122 107 T HA 0.522 4.872 4.350 -0.001 0.000 0.250 107 T C 0.756 175.442 174.700 -0.022 0.000 1.067 107 T CA 0.747 62.946 62.100 0.165 0.000 0.966 107 T CB 0.313 69.284 68.868 0.173 0.000 1.002 107 T HN 1.108 nan 8.240 nan 0.000 0.542 108 G N 0.274 108.931 108.800 -0.238 0.000 2.506 108 G HA2 0.524 4.484 3.960 -0.001 0.000 0.292 108 G HA3 0.524 4.484 3.960 -0.001 0.000 0.292 108 G C -2.393 172.424 174.900 -0.138 0.000 1.425 108 G CA -0.992 43.753 45.100 -0.593 0.000 0.788 108 G HN 0.184 nan 8.290 nan 0.000 0.490 109 F N 1.291 121.153 119.950 -0.146 0.000 2.557 109 F HA 0.791 5.318 4.527 -0.000 0.000 0.316 109 F C -0.303 175.523 175.800 0.043 0.000 1.141 109 F CA -0.977 57.060 58.000 0.062 0.000 0.922 109 F CB 1.909 41.060 39.000 0.253 0.000 1.194 109 F HN 0.649 nan 8.300 nan 0.000 0.443 110 M N 6.962 126.165 119.600 -0.662 0.000 2.421 110 M HA 0.559 5.039 4.480 -0.001 0.000 0.287 110 M C -1.926 174.032 176.300 -0.570 0.000 1.183 110 M CA -0.849 54.199 55.300 -0.420 0.000 0.916 110 M CB 2.684 35.215 32.600 -0.114 0.000 1.701 110 M HN 0.702 nan 8.290 nan 0.000 0.470 111 M N 3.386 122.802 119.600 -0.307 0.000 2.204 111 M HA 0.614 5.093 4.480 -0.001 0.000 0.293 111 M C -2.657 173.594 176.300 -0.082 0.000 0.994 111 M CA -1.226 53.964 55.300 -0.185 0.000 0.925 111 M CB 2.039 34.607 32.600 -0.053 0.000 1.577 111 M HN 0.718 nan 8.290 nan 0.000 0.439 112 P HA 0.316 nan 4.420 nan 0.000 0.273 112 P C -0.702 176.504 177.300 -0.156 0.000 1.250 112 P CA -0.487 62.556 63.100 -0.094 0.000 0.793 112 P CB 0.525 32.191 31.700 -0.055 0.000 1.011 113 S N -0.137 115.456 115.700 -0.179 0.000 2.641 113 S HA 0.113 4.583 4.470 -0.001 0.000 0.261 113 S C 1.265 175.687 174.600 -0.296 0.000 1.257 113 S CA -0.699 57.349 58.200 -0.253 0.000 0.983 113 S CB -0.037 63.022 63.200 -0.234 0.000 0.990 113 S HN 0.427 nan 8.310 nan 0.000 0.572 114 L N 1.087 121.993 121.223 -0.528 0.000 2.265 114 L HA -0.119 4.221 4.340 -0.001 0.000 0.215 114 L C 2.941 179.652 176.870 -0.265 0.000 1.117 114 L CA 1.779 56.355 54.840 -0.441 0.000 0.782 114 L CB -1.366 40.273 42.059 -0.700 0.000 0.914 114 L HN 1.108 nan 8.230 nan 0.000 0.441 115 T N -2.563 111.778 114.554 -0.355 0.000 2.653 115 T HA -0.301 4.048 4.350 -0.001 0.000 0.268 115 T C 1.881 176.512 174.700 -0.114 0.000 1.035 115 T CA 1.334 63.309 62.100 -0.209 0.000 1.154 115 T CB -0.596 68.164 68.868 -0.179 0.000 0.862 115 T HN 0.377 nan 8.240 nan 0.000 0.441 116 A N 0.608 123.387 122.820 -0.069 0.000 1.883 116 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 116 A C 2.087 179.698 177.584 0.046 0.000 1.186 116 A CA 1.723 53.750 52.037 -0.016 0.000 0.624 116 A CB -1.556 17.443 19.000 -0.002 0.000 0.822 116 A HN 0.797 nan 8.150 nan 0.000 0.444 117 W N 0.374 121.611 121.300 -0.106 0.000 2.402 117 W HA -0.062 4.597 4.660 -0.000 0.000 0.286 117 W C 1.693 178.186 176.519 -0.044 0.000 1.221 117 W CA 1.545 58.848 57.345 -0.071 0.000 1.257 117 W CB -0.133 29.277 29.460 -0.084 0.000 1.120 117 W HN 0.259 nan 8.180 nan 0.000 0.551 118 L N -0.073 121.198 121.223 0.080 0.000 2.072 118 L HA -0.190 4.149 4.340 -0.001 0.000 0.205 118 L C 2.362 179.228 176.870 -0.007 0.000 1.079 118 L CA 1.217 56.048 54.840 -0.016 0.000 0.752 118 L CB -0.713 41.349 42.059 0.005 0.000 0.906 118 L HN -0.036 nan 8.230 nan 0.000 0.436 119 I N -0.053 120.495 120.570 -0.037 0.000 2.226 119 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 119 I C 2.030 178.158 176.117 0.017 0.000 1.100 119 I CA 1.517 62.851 61.300 0.057 0.000 1.374 119 I CB -0.351 37.639 38.000 -0.017 0.000 1.057 119 I HN 0.303 nan 8.210 nan 0.000 0.413 120 N N 0.210 118.855 118.700 -0.093 0.000 2.084 120 N HA -0.202 4.538 4.740 -0.001 0.000 0.190 120 N C 1.805 177.179 175.510 -0.226 0.000 1.030 120 N CA 1.280 54.241 53.050 -0.149 0.000 0.849 120 N CB 0.044 38.422 38.487 -0.181 0.000 1.012 120 N HN 0.192 nan 8.380 nan 0.000 0.423 121 E N -0.140 119.819 120.200 -0.403 0.000 2.086 121 E HA 0.091 4.441 4.350 -0.001 0.000 0.190 121 E C 1.419 177.867 176.600 -0.254 0.000 0.975 121 E CA 0.587 56.721 56.400 -0.443 0.000 0.813 121 E CB 0.003 29.166 29.700 -0.895 0.000 0.768 121 E HN 0.236 nan 8.360 nan 0.000 0.457 122 M N -0.798 118.714 119.600 -0.146 0.000 2.686 122 M HA 0.109 4.589 4.480 -0.001 0.000 0.246 122 M C 0.673 176.866 176.300 -0.178 0.000 1.096 122 M CA 0.872 56.123 55.300 -0.082 0.000 1.076 122 M CB 0.265 32.968 32.600 0.171 0.000 1.504 122 M HN 0.251 nan 8.290 nan 0.000 0.524 123 G N 0.174 108.910 108.800 -0.106 0.000 2.198 123 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.260 123 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.260 123 G C 0.062 174.890 174.900 -0.121 0.000 1.025 123 G CA -0.203 44.828 45.100 -0.115 0.000 0.769 123 G HN 0.403 nan 8.290 nan 0.000 0.507 124 F N 0.868 120.772 119.950 -0.078 0.000 2.472 124 F HA 0.335 4.862 4.527 -0.000 0.000 0.312 124 F C 1.193 176.963 175.800 -0.050 0.000 1.256 124 F CA 0.365 58.330 58.000 -0.057 0.000 1.275 124 F CB 0.341 39.308 39.000 -0.056 0.000 1.228 124 F HN 0.159 nan 8.300 nan 0.000 0.567 125 D N -0.226 120.298 120.400 0.206 0.000 2.450 125 D HA 0.000 4.640 4.640 -0.001 0.000 0.247 125 D C 0.688 177.032 176.300 0.073 0.000 1.162 125 D CA 0.286 54.344 54.000 0.096 0.000 0.879 125 D CB 0.700 41.552 40.800 0.087 0.000 1.163 125 D HN 0.348 nan 8.370 nan 0.000 0.472 126 S N 1.050 116.771 115.700 0.036 0.000 2.584 126 S HA -0.098 4.371 4.470 -0.001 0.000 0.240 126 S C 1.340 175.947 174.600 0.011 0.000 0.975 126 S CA 1.094 59.305 58.200 0.019 0.000 0.949 126 S CB -0.298 62.906 63.200 0.007 0.000 0.761 126 S HN 0.658 nan 8.310 nan 0.000 0.536 127 T N -2.690 111.873 114.554 0.016 0.000 3.040 127 T HA 0.189 4.538 4.350 -0.001 0.000 0.266 127 T C 0.472 175.172 174.700 0.001 0.000 1.005 127 T CA -0.274 61.830 62.100 0.006 0.000 0.906 127 T CB -0.064 68.807 68.868 0.005 0.000 1.082 127 T HN 0.160 nan 8.240 nan 0.000 0.531 128 T N 4.785 119.342 114.554 0.004 0.000 2.908 128 T HA 0.192 4.541 4.350 -0.001 0.000 0.301 128 T C 0.299 174.960 174.700 -0.064 0.000 1.019 128 T CA -0.388 61.696 62.100 -0.027 0.000 1.152 128 T CB 0.333 69.173 68.868 -0.047 0.000 0.966 128 T HN 0.284 nan 8.240 nan 0.000 0.540 129 R N 3.090 123.539 120.500 -0.085 0.000 2.441 129 R HA 0.285 4.624 4.340 -0.001 0.000 0.284 129 R C -0.026 176.196 176.300 -0.131 0.000 1.070 129 R CA -0.384 55.663 56.100 -0.088 0.000 1.047 129 R CB 0.212 30.463 30.300 -0.082 0.000 1.016 129 R HN 0.677 nan 8.270 nan 0.000 0.477 130 Q N 1.898 121.641 119.800 -0.095 0.000 2.271 130 Q HA 0.526 4.866 4.340 -0.001 0.000 0.258 130 Q C -0.221 175.739 176.000 -0.066 0.000 0.936 130 Q CA -0.242 55.504 55.803 -0.096 0.000 0.909 130 Q CB 1.961 30.650 28.738 -0.081 0.000 1.253 130 Q HN 0.497 nan 8.270 nan 0.000 0.440 131 I N 4.258 124.792 120.570 -0.060 0.000 2.698 131 I HA 0.267 4.437 4.170 -0.001 0.000 0.276 131 I C -2.382 173.744 176.117 0.015 0.000 1.166 131 I CA -1.894 59.390 61.300 -0.027 0.000 1.101 131 I CB 1.313 39.284 38.000 -0.049 0.000 1.305 131 I HN 0.339 nan 8.210 nan 0.000 0.526 132 P HA 0.414 nan 4.420 nan 0.000 0.293 132 P C -0.662 176.687 177.300 0.082 0.000 1.300 132 P CA -0.150 63.000 63.100 0.085 0.000 0.792 132 P CB 1.657 33.385 31.700 0.047 0.000 0.925 133 I N 2.932 123.558 120.570 0.093 0.000 2.439 133 I HA 0.342 4.512 4.170 -0.001 0.000 0.283 133 I C 0.901 177.072 176.117 0.090 0.000 1.023 133 I CA -0.695 60.651 61.300 0.077 0.000 1.100 133 I CB 2.014 40.043 38.000 0.047 0.000 1.238 133 I HN 0.296 nan 8.210 nan 0.000 0.445 134 A N 4.348 127.238 122.820 0.118 0.000 2.343 134 A HA 0.174 4.494 4.320 -0.001 0.000 0.223 134 A C 1.208 178.847 177.584 0.092 0.000 1.214 134 A CA 0.230 52.349 52.037 0.138 0.000 0.900 134 A CB 0.116 19.260 19.000 0.241 0.000 0.942 134 A HN 0.765 nan 8.150 nan 0.000 0.507 135 Q N -0.386 119.452 119.800 0.064 0.000 2.201 135 Q HA 0.425 4.764 4.340 -0.001 0.000 0.236 135 Q C 0.250 176.250 176.000 0.000 0.000 0.857 135 Q CA 0.012 55.828 55.803 0.022 0.000 1.025 135 Q CB 0.330 29.085 28.738 0.029 0.000 1.124 135 Q HN 0.533 nan 8.270 nan 0.000 0.473 136 L N -0.935 120.291 121.223 0.006 0.000 2.906 136 L HA 0.285 4.625 4.340 -0.001 0.000 0.255 136 L C 1.193 178.072 176.870 0.014 0.000 1.166 136 L CA -0.212 54.635 54.840 0.013 0.000 0.977 136 L CB 0.222 42.297 42.059 0.027 0.000 1.313 136 L HN 0.420 nan 8.230 nan 0.000 0.549 137 G N 0.650 109.436 108.800 -0.022 0.000 2.684 137 G HA2 -0.430 3.530 3.960 -0.001 0.000 0.342 137 G HA3 -0.430 3.530 3.960 -0.001 0.000 0.342 137 G C 1.023 175.953 174.900 0.050 0.000 1.316 137 G CA 0.682 45.766 45.100 -0.027 0.000 0.994 137 G HN 0.297 nan 8.290 nan 0.000 0.541 138 C N 1.437 120.814 119.300 0.129 0.000 2.430 138 C HA 0.292 4.752 4.460 -0.001 0.000 0.288 138 C C 3.212 178.356 174.990 0.256 0.000 1.448 138 C CA 1.558 60.734 59.018 0.263 0.000 1.784 138 C CB -1.635 26.332 27.740 0.379 0.000 1.776 138 C HN 0.927 nan 8.230 nan 0.000 0.547 139 A N -0.193 122.723 122.820 0.161 0.000 2.195 139 A HA 0.460 4.780 4.320 -0.001 0.000 0.210 139 A C 2.213 179.842 177.584 0.075 0.000 1.165 139 A CA 0.972 53.087 52.037 0.132 0.000 0.806 139 A CB -0.389 18.695 19.000 0.140 0.000 0.847 139 A HN 0.462 nan 8.150 nan 0.000 0.482 140 A N 0.090 122.941 122.820 0.051 0.000 2.024 140 A HA 0.091 4.411 4.320 -0.001 0.000 0.220 140 A C 2.255 179.838 177.584 -0.002 0.000 1.164 140 A CA 1.854 53.901 52.037 0.017 0.000 0.643 140 A CB -1.130 17.868 19.000 -0.003 0.000 0.806 140 A HN 0.634 nan 8.150 nan 0.000 0.451 141 G N -0.330 108.466 108.800 -0.007 0.000 2.511 141 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.216 141 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.216 141 G C 1.595 176.489 174.900 -0.010 0.000 1.218 141 G CA 1.245 46.329 45.100 -0.028 0.000 0.788 141 G HN 0.705 nan 8.290 nan 0.000 0.560 142 G N 1.035 109.836 108.800 0.001 0.000 2.440 142 G HA2 0.025 3.985 3.960 -0.001 0.000 0.218 142 G HA3 0.025 3.985 3.960 -0.001 0.000 0.218 142 G C 2.062 176.972 174.900 0.016 0.000 1.154 142 G CA 1.625 46.727 45.100 0.004 0.000 0.767 142 G HN 0.714 nan 8.290 nan 0.000 0.552 143 A N 1.083 123.916 122.820 0.023 0.000 1.933 143 A HA 0.259 4.579 4.320 -0.001 0.000 0.218 143 A C 2.800 180.396 177.584 0.020 0.000 1.175 143 A CA 2.203 54.255 52.037 0.025 0.000 0.628 143 A CB -0.688 18.330 19.000 0.029 0.000 0.814 143 A HN 0.771 nan 8.150 nan 0.000 0.444 144 A N 0.025 122.850 122.820 0.009 0.000 1.877 144 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 144 A C 2.114 179.712 177.584 0.023 0.000 1.186 144 A CA 1.468 53.508 52.037 0.004 0.000 0.620 144 A CB -0.590 18.398 19.000 -0.021 0.000 0.822 144 A HN 0.490 nan 8.150 nan 0.000 0.443 145 I N 0.181 120.768 120.570 0.028 0.000 2.099 145 I HA -0.311 3.859 4.170 -0.001 0.000 0.239 145 I C 2.006 178.176 176.117 0.089 0.000 1.066 145 I CA 1.568 62.902 61.300 0.057 0.000 1.324 145 I CB -0.569 37.461 38.000 0.050 0.000 1.037 145 I HN 0.281 nan 8.210 nan 0.000 0.401 146 N N 0.588 119.317 118.700 0.050 0.000 2.334 146 N HA -0.177 4.563 4.740 -0.001 0.000 0.187 146 N C 1.811 177.358 175.510 0.060 0.000 1.016 146 N CA 1.043 54.102 53.050 0.015 0.000 0.879 146 N CB -0.286 38.189 38.487 -0.019 0.000 0.965 146 N HN 0.266 nan 8.380 nan 0.000 0.438 147 R N 0.574 121.120 120.500 0.077 0.000 2.057 147 R HA 0.236 4.576 4.340 -0.001 0.000 0.224 147 R C 2.103 178.498 176.300 0.157 0.000 1.136 147 R CA 0.921 57.080 56.100 0.098 0.000 0.968 147 R CB -1.273 29.061 30.300 0.056 0.000 0.863 147 R HN 0.191 nan 8.270 nan 0.000 0.433 148 A N 1.473 124.366 122.820 0.122 0.000 1.986 148 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 148 A C 2.119 179.849 177.584 0.242 0.000 1.171 148 A CA 1.813 53.934 52.037 0.140 0.000 0.640 148 A CB -0.729 18.318 19.000 0.078 0.000 0.811 148 A HN 0.376 nan 8.150 nan 0.000 0.451 149 H N 0.355 119.487 119.070 0.104 0.000 2.256 149 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 149 H C 1.596 176.983 175.328 0.098 0.000 1.062 149 H CA 2.043 58.142 56.048 0.085 0.000 1.283 149 H CB -0.611 29.179 29.762 0.047 0.000 1.379 149 H HN 0.405 nan 8.280 nan 0.000 0.493 150 D N -0.084 120.545 120.400 0.381 0.000 2.191 150 D HA -0.187 4.453 4.640 -0.001 0.000 0.195 150 D C 2.108 178.529 176.300 0.202 0.000 1.003 150 D CA 1.292 55.434 54.000 0.237 0.000 0.867 150 D CB -0.660 40.219 40.800 0.131 0.000 0.926 150 D HN 0.292 nan 8.370 nan 0.000 0.450 151 F N 0.658 120.674 119.950 0.110 0.000 2.075 151 F HA -0.221 4.305 4.527 -0.001 0.000 0.297 151 F C 2.272 178.155 175.800 0.138 0.000 1.113 151 F CA 1.117 59.203 58.000 0.142 0.000 1.218 151 F CB -0.512 38.594 39.000 0.177 0.000 0.984 151 F HN 0.020 nan 8.300 nan 0.000 0.472 152 C N -0.284 119.161 119.300 0.243 0.000 2.413 152 C HA -0.212 4.248 4.460 -0.001 0.000 0.276 152 C C 3.011 177.976 174.990 -0.042 0.000 1.248 152 C CA 1.863 60.934 59.018 0.088 0.000 1.742 152 C CB -1.538 26.244 27.740 0.069 0.000 2.017 152 C HN 0.712 nan 8.230 nan 0.000 0.481 153 T N 0.408 114.937 114.554 -0.042 0.000 2.788 153 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 153 T C 1.738 176.339 174.700 -0.165 0.000 1.044 153 T CA 2.042 64.100 62.100 -0.070 0.000 1.139 153 T CB -0.276 68.599 68.868 0.011 0.000 0.867 153 T HN 0.516 nan 8.240 nan 0.000 0.454 154 A N -0.545 122.093 122.820 -0.302 0.000 2.066 154 A HA 0.239 4.558 4.320 -0.001 0.000 0.218 154 A C 0.155 177.233 177.584 -0.843 0.000 1.157 154 A CA 0.474 52.145 52.037 -0.610 0.000 0.670 154 A CB -0.257 18.241 19.000 -0.837 0.000 0.804 154 A HN 0.698 nan 8.150 nan 0.000 0.453 155 Y N -1.986 118.146 120.300 -0.280 0.000 2.563 155 Y HA 0.340 4.889 4.550 -0.001 0.000 0.351 155 Y C -2.249 173.552 175.900 -0.164 0.000 1.087 155 Y CA -2.555 55.388 58.100 -0.262 0.000 1.272 155 Y CB 0.610 38.803 38.460 -0.446 0.000 1.095 155 Y HN 0.070 nan 8.280 nan 0.000 0.620 156 P HA -0.220 nan 4.420 nan 0.000 0.218 156 P C 0.850 178.158 177.300 0.014 0.000 1.152 156 P CA 1.739 64.834 63.100 -0.009 0.000 0.857 156 P CB 0.460 32.148 31.700 -0.020 0.000 0.787 157 E N -1.346 118.872 120.200 0.031 0.000 2.419 157 E HA 0.264 4.613 4.350 -0.001 0.000 0.190 157 E C 0.455 177.088 176.600 0.054 0.000 1.040 157 E CA -0.155 56.264 56.400 0.032 0.000 0.900 157 E CB 0.025 29.738 29.700 0.023 0.000 1.054 157 E HN 0.152 nan 8.360 nan 0.000 0.462 158 A N 1.264 124.135 122.820 0.085 0.000 2.309 158 A HA 0.407 4.726 4.320 -0.001 0.000 0.298 158 A C -0.071 177.621 177.584 0.181 0.000 1.165 158 A CA -0.393 51.737 52.037 0.154 0.000 0.821 158 A CB 0.341 19.469 19.000 0.213 0.000 1.102 158 A HN 0.092 nan 8.150 nan 0.000 0.500 159 N N 0.616 119.420 118.700 0.174 0.000 2.392 159 N HA 0.545 5.284 4.740 -0.001 0.000 0.283 159 N C -0.549 175.039 175.510 0.129 0.000 1.003 159 N CA -0.320 52.809 53.050 0.130 0.000 0.892 159 N CB 1.862 40.401 38.487 0.088 0.000 1.193 159 N HN 0.803 nan 8.380 nan 0.000 0.487 160 A N 2.024 124.903 122.820 0.098 0.000 2.325 160 A HA 0.607 4.926 4.320 -0.001 0.000 0.333 160 A C -1.036 176.554 177.584 0.009 0.000 1.155 160 A CA -0.522 51.523 52.037 0.013 0.000 0.814 160 A CB 0.951 19.947 19.000 -0.006 0.000 1.206 160 A HN 0.572 nan 8.150 nan 0.000 0.482 161 L N 2.909 124.117 121.223 -0.025 0.000 2.298 161 L HA 0.599 4.939 4.340 -0.001 0.000 0.284 161 L C -0.971 175.878 176.870 -0.034 0.000 1.013 161 L CA -0.175 54.663 54.840 -0.003 0.000 0.824 161 L CB 0.689 42.763 42.059 0.024 0.000 1.221 161 L HN 0.571 nan 8.230 nan 0.000 0.418 162 I N 5.957 126.513 120.570 -0.023 0.000 2.315 162 I HA 0.410 4.580 4.170 -0.001 0.000 0.291 162 I C -0.710 175.376 176.117 -0.052 0.000 1.006 162 I CA -0.705 60.571 61.300 -0.040 0.000 1.265 162 I CB 1.519 39.498 38.000 -0.036 0.000 1.387 162 I HN 0.270 nan 8.210 nan 0.000 0.475 163 V N 5.839 125.706 119.914 -0.079 0.000 2.487 163 V HA 0.646 4.766 4.120 -0.001 0.000 0.298 163 V C 0.027 175.943 176.094 -0.297 0.000 1.028 163 V CA -0.558 61.665 62.300 -0.128 0.000 0.860 163 V CB 1.684 33.489 31.823 -0.030 0.000 0.991 163 V HN 0.818 nan 8.190 nan 0.000 0.427 164 A N 3.631 126.289 122.820 -0.270 0.000 2.304 164 A HA 0.700 5.019 4.320 -0.001 0.000 0.314 164 A C -0.607 176.770 177.584 -0.346 0.000 1.187 164 A CA -0.408 51.441 52.037 -0.314 0.000 0.810 164 A CB 1.180 20.064 19.000 -0.194 0.000 1.183 164 A HN 0.938 nan 8.150 nan 0.000 0.487 165 C N 3.640 122.664 119.300 -0.460 0.000 2.344 165 C HA 0.727 5.186 4.460 -0.001 0.000 0.326 165 C C -1.111 173.628 174.990 -0.418 0.000 1.201 165 C CA -0.418 58.324 59.018 -0.459 0.000 1.410 165 C CB 0.186 27.646 27.740 -0.468 0.000 2.070 165 C HN 0.812 nan 8.230 nan 0.000 0.445 166 E N 5.085 125.043 120.200 -0.403 0.000 2.244 166 E HA 0.297 4.647 4.350 -0.001 0.000 0.260 166 E C -1.169 175.393 176.600 -0.063 0.000 0.884 166 E CA -0.173 56.106 56.400 -0.202 0.000 0.777 166 E CB 1.302 30.965 29.700 -0.063 0.000 1.197 166 E HN 0.738 nan 8.360 nan 0.000 0.416 167 F N 1.507 121.568 119.950 0.185 0.000 2.366 167 F HA 0.170 4.697 4.527 -0.001 0.000 0.328 167 F C 1.232 177.116 175.800 0.141 0.000 1.180 167 F CA -0.763 57.336 58.000 0.164 0.000 1.232 167 F CB 0.293 39.430 39.000 0.227 0.000 1.513 167 F HN 0.434 nan 8.300 nan 0.000 0.540 168 C N -0.363 119.098 119.300 0.268 0.000 2.410 168 C HA -0.201 4.258 4.460 -0.001 0.000 0.281 168 C C 2.926 178.007 174.990 0.152 0.000 1.318 168 C CA 1.603 60.718 59.018 0.162 0.000 1.776 168 C CB -1.099 26.735 27.740 0.158 0.000 1.942 168 C HN 0.820 nan 8.230 nan 0.000 0.508 169 S N 0.825 116.632 115.700 0.178 0.000 2.442 169 S HA -0.054 4.416 4.470 -0.001 0.000 0.236 169 S C 1.353 176.021 174.600 0.114 0.000 1.007 169 S CA 1.094 59.371 58.200 0.129 0.000 0.965 169 S CB -0.445 62.807 63.200 0.088 0.000 0.773 169 S HN 0.478 nan 8.310 nan 0.000 0.504 170 L N 0.686 121.990 121.223 0.135 0.000 2.627 170 L HA 0.221 4.560 4.340 -0.001 0.000 0.233 170 L C 0.933 177.810 176.870 0.013 0.000 1.144 170 L CA 0.348 55.241 54.840 0.088 0.000 0.892 170 L CB -1.258 40.909 42.059 0.180 0.000 1.039 170 L HN 0.507 nan 8.230 nan 0.000 0.442 171 C N -1.337 117.976 119.300 0.022 0.000 2.994 171 C HA 0.171 4.630 4.460 -0.001 0.000 0.284 171 C C 0.824 175.777 174.990 -0.062 0.000 1.404 171 C CA -0.815 58.167 59.018 -0.061 0.000 1.775 171 C CB -0.837 26.898 27.740 -0.008 0.000 2.458 171 C HN 0.340 nan 8.230 nan 0.000 0.593 172 Y N 3.109 123.337 120.300 -0.120 0.000 2.465 172 Y HA 0.313 4.863 4.550 -0.001 0.000 0.331 172 Y C 0.210 176.041 175.900 -0.116 0.000 1.102 172 Y CA 0.656 58.708 58.100 -0.079 0.000 1.358 172 Y CB 0.406 38.842 38.460 -0.041 0.000 1.213 172 Y HN 0.325 nan 8.280 nan 0.000 0.525 173 Q N 8.597 127.962 119.800 -0.725 0.000 2.454 173 Q HA 0.231 4.571 4.340 -0.001 0.000 0.255 173 Q C -2.124 173.508 176.000 -0.613 0.000 1.034 173 Q CA -1.929 53.533 55.803 -0.568 0.000 0.736 173 Q CB 1.486 29.933 28.738 -0.484 0.000 1.210 173 Q HN 0.579 nan 8.270 nan 0.000 0.500 174 P HA -0.235 nan 4.420 nan 0.000 0.217 174 P C 1.422 178.685 177.300 -0.062 0.000 1.148 174 P CA 1.916 64.850 63.100 -0.277 0.000 0.834 174 P CB 0.172 31.833 31.700 -0.065 0.000 0.783 175 T N -4.652 109.873 114.554 -0.047 0.000 2.867 175 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 175 T C 0.623 175.365 174.700 0.070 0.000 1.057 175 T CA 0.724 62.842 62.100 0.030 0.000 1.136 175 T CB -0.923 67.979 68.868 0.056 0.000 0.874 175 T HN -0.016 nan 8.240 nan 0.000 0.466 176 D N 1.538 121.976 120.400 0.063 0.000 2.342 176 D HA 0.262 4.901 4.640 -0.001 0.000 0.260 176 D C 0.630 176.999 176.300 0.115 0.000 1.278 176 D CA 0.014 54.073 54.000 0.099 0.000 0.910 176 D CB 0.917 41.774 40.800 0.096 0.000 1.079 176 D HN 0.365 nan 8.370 nan 0.000 0.496 177 L N 1.423 122.726 121.223 0.133 0.000 2.693 177 L HA 0.252 4.592 4.340 -0.001 0.000 0.235 177 L C 1.422 178.420 176.870 0.213 0.000 1.127 177 L CA -0.297 54.662 54.840 0.197 0.000 0.914 177 L CB 0.409 42.598 42.059 0.216 0.000 1.193 177 L HN 0.263 nan 8.230 nan 0.000 0.502 178 G N 0.159 109.040 108.800 0.134 0.000 2.527 178 G HA2 0.278 4.237 3.960 -0.001 0.000 0.248 178 G HA3 0.278 4.237 3.960 -0.001 0.000 0.248 178 G C 1.229 176.163 174.900 0.055 0.000 1.231 178 G CA 0.050 45.225 45.100 0.125 0.000 0.838 178 G HN 0.006 nan 8.290 nan 0.000 0.570 179 V N 0.964 120.895 119.914 0.028 0.000 2.469 179 V HA -0.076 4.043 4.120 -0.001 0.000 0.251 179 V C 2.481 178.556 176.094 -0.031 0.000 1.064 179 V CA 2.331 64.587 62.300 -0.073 0.000 1.066 179 V CB -1.206 30.585 31.823 -0.054 0.000 0.667 179 V HN 0.742 nan 8.190 nan 0.000 0.461 180 G N 0.159 108.961 108.800 0.003 0.000 2.421 180 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 180 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 180 G C 1.687 176.628 174.900 0.069 0.000 1.171 180 G CA 1.202 46.316 45.100 0.024 0.000 0.775 180 G HN 0.575 nan 8.290 nan 0.000 0.543 181 S N 0.632 116.372 115.700 0.065 0.000 2.353 181 S HA -0.111 4.359 4.470 -0.001 0.000 0.222 181 S C 2.275 176.933 174.600 0.097 0.000 1.035 181 S CA 1.146 59.410 58.200 0.105 0.000 1.025 181 S CB -0.351 62.902 63.200 0.088 0.000 0.902 181 S HN 0.162 nan 8.310 nan 0.000 0.440 182 L N 1.491 122.715 121.223 0.001 0.000 2.043 182 L HA -0.116 4.224 4.340 -0.001 0.000 0.212 182 L C 2.264 179.143 176.870 0.015 0.000 1.075 182 L CA 1.341 56.144 54.840 -0.061 0.000 0.752 182 L CB -1.015 40.907 42.059 -0.227 0.000 0.891 182 L HN 0.274 nan 8.230 nan 0.000 0.432 183 L N -0.999 120.245 121.223 0.035 0.000 1.955 183 L HA -0.303 4.037 4.340 -0.001 0.000 0.213 183 L C 2.663 179.623 176.870 0.152 0.000 1.072 183 L CA 1.941 56.822 54.840 0.069 0.000 0.755 183 L CB -1.244 40.858 42.059 0.071 0.000 0.888 183 L HN 0.397 nan 8.230 nan 0.000 0.432 184 C N 0.249 119.702 119.300 0.256 0.000 2.396 184 C HA -0.185 4.274 4.460 -0.001 0.000 0.277 184 C C 2.394 177.631 174.990 0.412 0.000 1.231 184 C CA 0.822 60.119 59.018 0.464 0.000 1.775 184 C CB -1.315 26.753 27.740 0.547 0.000 2.036 184 C HN 0.590 nan 8.230 nan 0.000 0.484 185 N N 0.533 119.395 118.700 0.271 0.000 2.453 185 N HA -0.029 4.710 4.740 -0.001 0.000 0.183 185 N C 1.587 177.188 175.510 0.152 0.000 1.041 185 N CA 1.368 54.559 53.050 0.235 0.000 0.900 185 N CB -0.418 38.212 38.487 0.239 0.000 0.961 185 N HN 0.684 nan 8.380 nan 0.000 0.443 186 G N -0.918 107.957 108.800 0.125 0.000 3.126 186 G HA2 0.088 4.048 3.960 -0.001 0.000 0.224 186 G HA3 0.088 4.048 3.960 -0.001 0.000 0.224 186 G C 1.226 176.160 174.900 0.057 0.000 1.142 186 G CA -0.091 45.051 45.100 0.069 0.000 0.759 186 G HN 0.171 nan 8.290 nan 0.000 0.550 187 L N -0.733 120.537 121.223 0.079 0.000 2.433 187 L HA 0.583 4.923 4.340 -0.001 0.000 0.200 187 L C 0.184 176.979 176.870 -0.125 0.000 1.059 187 L CA -0.017 54.789 54.840 -0.057 0.000 0.835 187 L CB -0.169 41.790 42.059 -0.167 0.000 1.076 187 L HN -0.008 nan 8.230 nan 0.000 0.481 188 F N 0.115 120.106 119.950 0.068 0.000 2.389 188 F HA 0.554 5.080 4.527 -0.001 0.000 0.337 188 F C 1.107 176.950 175.800 0.071 0.000 1.112 188 F CA 0.314 58.348 58.000 0.058 0.000 1.192 188 F CB 0.652 39.665 39.000 0.021 0.000 1.185 188 F HN 0.079 nan 8.300 nan 0.000 0.552 189 G N 0.681 109.632 108.800 0.253 0.000 3.015 189 G HA2 0.512 4.472 3.960 -0.001 0.000 0.281 189 G HA3 0.512 4.472 3.960 -0.001 0.000 0.281 189 G C -1.898 173.126 174.900 0.206 0.000 1.386 189 G CA -0.824 44.398 45.100 0.202 0.000 0.959 189 G HN 0.388 nan 8.290 nan 0.000 0.522 190 D N -0.534 119.983 120.400 0.195 0.000 2.192 190 D HA 0.650 5.290 4.640 -0.001 0.000 0.246 190 D C 0.197 176.567 176.300 0.117 0.000 1.042 190 D CA 0.121 54.261 54.000 0.232 0.000 0.847 190 D CB 1.759 42.753 40.800 0.322 0.000 1.186 190 D HN 0.745 nan 8.370 nan 0.000 0.461 191 G N 0.243 109.086 108.800 0.073 0.000 2.673 191 G HA2 0.593 4.553 3.960 -0.001 0.000 0.292 191 G HA3 0.593 4.553 3.960 -0.001 0.000 0.292 191 G C -1.442 173.409 174.900 -0.082 0.000 1.450 191 G CA -0.642 44.420 45.100 -0.063 0.000 0.837 191 G HN 0.376 nan 8.290 nan 0.000 0.505 192 I N 0.701 121.211 120.570 -0.100 0.000 2.499 192 I HA 0.675 4.844 4.170 -0.001 0.000 0.288 192 I C 0.118 176.175 176.117 -0.099 0.000 1.048 192 I CA -0.893 60.340 61.300 -0.111 0.000 1.062 192 I CB 2.217 40.181 38.000 -0.061 0.000 1.238 192 I HN 0.731 nan 8.210 nan 0.000 0.426 193 A N 4.789 127.543 122.820 -0.110 0.000 2.435 193 A HA 0.983 5.303 4.320 -0.001 0.000 0.304 193 A C -1.108 176.425 177.584 -0.085 0.000 1.064 193 A CA -0.600 51.384 52.037 -0.088 0.000 0.727 193 A CB 1.874 20.822 19.000 -0.086 0.000 1.284 193 A HN 0.833 nan 8.150 nan 0.000 0.415 194 A N 0.616 123.399 122.820 -0.062 0.000 2.408 194 A HA 0.864 5.184 4.320 -0.001 0.000 0.295 194 A C -0.482 177.075 177.584 -0.046 0.000 1.040 194 A CA 0.217 52.228 52.037 -0.042 0.000 0.707 194 A CB 1.099 20.096 19.000 -0.006 0.000 1.235 194 A HN 2.489 nan 8.150 nan 0.000 0.418 195 A N 1.725 124.520 122.820 -0.042 0.000 2.486 195 A HA 0.766 5.086 4.320 -0.001 0.000 0.300 195 A C -0.857 176.716 177.584 -0.019 0.000 1.048 195 A CA -0.491 51.517 52.037 -0.048 0.000 0.696 195 A CB 1.368 20.327 19.000 -0.068 0.000 1.278 195 A HN 1.348 nan 8.150 nan 0.000 0.405 196 V N 1.277 121.185 119.914 -0.011 0.000 2.612 196 V HA 0.608 4.728 4.120 -0.001 0.000 0.301 196 V C 0.066 176.166 176.094 0.011 0.000 1.046 196 V CA -0.373 61.934 62.300 0.012 0.000 0.946 196 V CB 1.606 33.443 31.823 0.023 0.000 1.003 196 V HN 1.169 nan 8.190 nan 0.000 0.459 197 V N 1.971 121.900 119.914 0.025 0.000 2.320 197 V HA 0.521 4.640 4.120 -0.001 0.000 0.268 197 V C -0.026 176.088 176.094 0.033 0.000 1.021 197 V CA -0.869 61.445 62.300 0.024 0.000 0.813 197 V CB 0.622 32.467 31.823 0.036 0.000 1.054 197 V HN 0.961 nan 8.190 nan 0.000 0.444 198 R N 2.060 122.571 120.500 0.019 0.000 2.298 198 R HA 0.600 4.940 4.340 -0.001 0.000 0.310 198 R C 0.924 177.225 176.300 0.002 0.000 1.068 198 R CA 0.064 56.177 56.100 0.022 0.000 0.957 198 R CB 1.526 31.835 30.300 0.014 0.000 1.003 198 R HN 0.604 nan 8.270 nan 0.000 0.454 199 G N 3.487 112.295 108.800 0.013 0.000 2.551 199 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 199 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 199 G C 1.409 176.300 174.900 -0.015 0.000 1.137 199 G CA 0.009 45.101 45.100 -0.013 0.000 0.798 199 G HN 0.796 nan 8.290 nan 0.000 0.536 200 R N 1.074 121.574 120.500 -0.000 0.000 2.119 200 R HA 0.026 4.365 4.340 -0.001 0.000 0.246 200 R C 0.877 177.168 176.300 -0.014 0.000 1.146 200 R CA 1.765 57.863 56.100 -0.003 0.000 0.962 200 R CB -0.784 29.519 30.300 0.004 0.000 0.863 200 R HN 0.671 nan 8.270 nan 0.000 0.442 201 G N -0.046 108.741 108.800 -0.022 0.000 2.246 201 G HA2 0.230 4.189 3.960 -0.001 0.000 0.196 201 G HA3 0.230 4.189 3.960 -0.001 0.000 0.196 201 G C -0.334 174.544 174.900 -0.037 0.000 2.264 201 G CA -0.430 44.650 45.100 -0.033 0.000 1.089 201 G HN 0.599 nan 8.290 nan 0.000 0.599 202 G N -0.505 108.264 108.800 -0.052 0.000 2.702 202 G HA2 0.839 4.799 3.960 -0.001 0.000 0.254 202 G HA3 0.839 4.799 3.960 -0.001 0.000 0.254 202 G C -0.111 174.729 174.900 -0.100 0.000 1.380 202 G CA 0.082 45.149 45.100 -0.055 0.000 1.042 202 G HN 1.160 nan 8.290 nan 0.000 0.557 203 T N -1.384 113.107 114.554 -0.106 0.000 2.864 203 T HA 0.646 4.996 4.350 -0.001 0.000 0.299 203 T C 0.232 174.745 174.700 -0.312 0.000 1.011 203 T CA 0.794 62.775 62.100 -0.198 0.000 0.975 203 T CB 0.434 69.255 68.868 -0.078 0.000 0.962 203 T HN 1.767 nan 8.240 nan 0.000 0.448 204 G N 3.006 111.351 108.800 -0.758 0.000 2.564 204 G HA2 0.295 4.254 3.960 -0.001 0.000 0.139 204 G HA3 0.295 4.254 3.960 -0.001 0.000 0.139 204 G C -1.208 173.033 174.900 -1.098 0.000 1.147 204 G CA -0.068 44.391 45.100 -1.068 0.000 1.031 204 G HN 0.797 nan 8.290 nan 0.000 0.482 205 V N 1.579 121.283 119.914 -0.351 0.000 2.583 205 V HA 0.528 4.648 4.120 -0.001 0.000 0.287 205 V C 0.810 176.831 176.094 -0.122 0.000 1.051 205 V CA 0.008 62.248 62.300 -0.100 0.000 1.010 205 V CB 1.151 33.100 31.823 0.210 0.000 0.988 205 V HN 0.856 nan 8.190 nan 0.000 0.478 206 R N 5.265 125.705 120.500 -0.101 0.000 2.221 206 R HA 0.534 4.874 4.340 -0.001 0.000 0.327 206 R C -0.275 176.019 176.300 -0.010 0.000 1.033 206 R CA -0.739 55.321 56.100 -0.067 0.000 0.887 206 R CB 0.817 31.087 30.300 -0.051 0.000 1.057 206 R HN 0.704 nan 8.270 nan 0.000 0.455 207 L N 2.015 123.217 121.223 -0.035 0.000 2.573 207 L HA 0.079 4.418 4.340 -0.001 0.000 0.290 207 L C -0.361 176.543 176.870 0.058 0.000 1.247 207 L CA 0.889 55.722 54.840 -0.012 0.000 0.876 207 L CB 0.536 42.425 42.059 -0.283 0.000 1.123 207 L HN 0.813 nan 8.230 nan 0.000 0.505 208 E N 2.536 122.826 120.200 0.151 0.000 3.679 208 E HA 0.341 4.690 4.350 -0.001 0.000 0.210 208 E C -0.638 176.055 176.600 0.156 0.000 1.188 208 E CA -0.358 56.108 56.400 0.110 0.000 0.805 208 E CB 0.328 29.963 29.700 -0.108 0.000 3.183 208 E HN 0.717 nan 8.360 nan 0.000 0.562 209 R N 1.628 122.135 120.500 0.011 0.000 2.561 209 R HA 0.380 4.720 4.340 -0.001 0.000 0.297 209 R C -1.100 175.124 176.300 -0.127 0.000 0.969 209 R CA -0.296 55.793 56.100 -0.019 0.000 0.879 209 R CB 0.887 31.232 30.300 0.074 0.000 1.178 209 R HN 0.349 nan 8.270 nan 0.000 0.445 210 N N 1.299 119.879 118.700 -0.200 0.000 2.453 210 N HA 0.750 5.490 4.740 -0.001 0.000 0.290 210 N C -1.074 174.374 175.510 -0.104 0.000 1.250 210 N CA -0.656 52.290 53.050 -0.174 0.000 0.815 210 N CB 2.283 40.606 38.487 -0.274 0.000 1.381 210 N HN 0.659 nan 8.380 nan 0.000 0.510 211 G N -1.437 107.335 108.800 -0.047 0.000 2.632 211 G HA2 0.472 4.432 3.960 -0.001 0.000 0.292 211 G HA3 0.472 4.432 3.960 -0.001 0.000 0.292 211 G C -1.694 173.233 174.900 0.046 0.000 1.465 211 G CA -0.688 44.411 45.100 -0.002 0.000 0.824 211 G HN 0.675 nan 8.290 nan 0.000 0.509 212 S N -0.990 114.747 115.700 0.062 0.000 2.718 212 S HA 0.881 5.351 4.470 -0.001 0.000 0.300 212 S C -1.466 173.233 174.600 0.165 0.000 1.117 212 S CA -0.659 57.599 58.200 0.096 0.000 1.002 212 S CB 1.570 64.799 63.200 0.048 0.000 1.092 212 S HN 1.355 nan 8.310 nan 0.000 0.542 213 Y N 2.051 122.362 120.300 0.018 0.000 2.376 213 Y HA 0.470 5.020 4.550 -0.001 0.000 0.321 213 Y C -1.939 173.947 175.900 -0.023 0.000 1.189 213 Y CA -0.888 57.208 58.100 -0.006 0.000 1.069 213 Y CB 0.956 39.413 38.460 -0.006 0.000 1.292 213 Y HN 0.622 nan 8.280 nan 0.000 0.430 214 L N 8.216 129.012 121.223 -0.711 0.000 2.280 214 L HA 0.523 4.863 4.340 -0.001 0.000 0.287 214 L C -0.652 175.800 176.870 -0.696 0.000 1.023 214 L CA -0.554 53.986 54.840 -0.500 0.000 0.819 214 L CB 0.903 42.772 42.059 -0.317 0.000 1.212 214 L HN 0.747 nan 8.230 nan 0.000 0.420 215 I N 7.751 128.098 120.570 -0.372 0.000 2.494 215 I HA 0.066 4.236 4.170 -0.001 0.000 0.289 215 I C -1.767 174.169 176.117 -0.301 0.000 1.106 215 I CA -1.392 59.763 61.300 -0.241 0.000 1.369 215 I CB 0.501 38.423 38.000 -0.130 0.000 1.410 215 I HN 0.392 nan 8.210 nan 0.000 0.523 216 P HA -0.124 nan 4.420 nan 0.000 0.264 216 P C -0.260 176.854 177.300 -0.310 0.000 1.179 216 P CA 0.062 63.012 63.100 -0.250 0.000 0.763 216 P CB 0.267 31.858 31.700 -0.180 0.000 0.806 217 K N 1.002 121.231 120.400 -0.285 0.000 3.490 217 K HA -0.163 4.157 4.320 -0.001 0.000 0.273 217 K C 0.303 176.530 176.600 -0.621 0.000 0.916 217 K CA 1.561 57.650 56.287 -0.330 0.000 0.718 217 K CB -2.395 29.963 32.500 -0.235 0.000 1.477 217 K HN 0.757 nan 8.250 nan 0.000 0.452 218 T N -4.341 109.822 114.554 -0.652 0.000 3.403 218 T HA 0.203 4.553 4.350 -0.001 0.000 0.308 218 T C 1.058 175.504 174.700 -0.424 0.000 0.952 218 T CA -0.288 61.180 62.100 -1.054 0.000 0.970 218 T CB 0.381 68.680 68.868 -0.949 0.000 1.189 218 T HN 0.089 nan 8.240 nan 0.000 0.528 219 E N 2.945 122.994 120.200 -0.252 0.000 2.070 219 E HA -0.169 4.181 4.350 -0.001 0.000 0.197 219 E C 1.355 177.954 176.600 -0.003 0.000 1.004 219 E CA 2.080 58.420 56.400 -0.100 0.000 0.805 219 E CB -0.257 29.394 29.700 -0.081 0.000 0.744 219 E HN 0.853 nan 8.360 nan 0.000 0.451 220 D N -1.417 119.028 120.400 0.075 0.000 2.325 220 D HA -0.066 4.574 4.640 -0.001 0.000 0.225 220 D C 0.633 177.101 176.300 0.280 0.000 1.096 220 D CA -0.127 53.961 54.000 0.147 0.000 0.844 220 D CB -0.265 40.613 40.800 0.130 0.000 0.925 220 D HN 0.155 nan 8.370 nan 0.000 0.513 221 W N 0.855 122.111 121.300 -0.074 0.000 2.476 221 W HA 0.321 4.980 4.660 -0.000 0.000 0.281 221 W C 0.435 176.884 176.519 -0.117 0.000 1.230 221 W CA -0.144 57.153 57.345 -0.081 0.000 1.287 221 W CB 0.058 29.482 29.460 -0.060 0.000 1.108 221 W HN -0.015 nan 8.180 nan 0.000 0.567 222 I N 1.140 121.770 120.570 0.100 0.000 2.583 222 I HA 0.237 4.407 4.170 -0.001 0.000 0.276 222 I C -0.184 175.890 176.117 -0.072 0.000 1.089 222 I CA -0.437 60.838 61.300 -0.042 0.000 1.103 222 I CB 0.107 38.170 38.000 0.105 0.000 1.209 222 I HN -0.236 nan 8.210 nan 0.000 0.484 223 M N 2.863 122.345 119.600 -0.197 0.000 2.843 223 M HA 0.571 5.051 4.480 -0.001 0.000 0.273 223 M C -1.947 174.332 176.300 -0.034 0.000 1.286 223 M CA -0.868 54.370 55.300 -0.103 0.000 0.807 223 M CB 2.876 35.458 32.600 -0.029 0.000 1.684 223 M HN 0.159 nan 8.290 nan 0.000 0.458 224 Y N 0.138 120.432 120.300 -0.009 0.000 2.377 224 Y HA 0.394 4.943 4.550 -0.001 0.000 0.339 224 Y C -0.783 175.118 175.900 0.001 0.000 1.011 224 Y CA -0.965 57.142 58.100 0.011 0.000 1.093 224 Y CB 1.780 40.172 38.460 -0.114 0.000 1.201 224 Y HN 0.620 nan 8.280 nan 0.000 0.455 225 D N 2.821 123.349 120.400 0.212 0.000 2.274 225 D HA 0.269 4.909 4.640 -0.001 0.000 0.239 225 D C -0.990 175.361 176.300 0.086 0.000 1.104 225 D CA -0.081 53.965 54.000 0.077 0.000 0.840 225 D CB 1.977 42.776 40.800 -0.002 0.000 1.100 225 D HN 0.131 nan 8.370 nan 0.000 0.477 226 V N 4.551 124.499 119.914 0.056 0.000 2.318 226 V HA 0.294 4.413 4.120 -0.001 0.000 0.271 226 V C 0.513 176.602 176.094 -0.009 0.000 1.030 226 V CA -0.365 61.988 62.300 0.089 0.000 0.844 226 V CB 0.706 32.600 31.823 0.118 0.000 1.015 226 V HN 0.316 nan 8.190 nan 0.000 0.460 227 K N 2.771 123.138 120.400 -0.054 0.000 2.279 227 K HA 0.750 5.069 4.320 -0.001 0.000 0.238 227 K C 1.253 177.801 176.600 -0.087 0.000 1.084 227 K CA -0.369 55.861 56.287 -0.095 0.000 0.885 227 K CB 1.447 33.831 32.500 -0.194 0.000 1.319 227 K HN 0.413 nan 8.250 nan 0.000 0.494 228 A N 0.250 123.042 122.820 -0.048 0.000 2.070 228 A HA -0.119 4.201 4.320 -0.001 0.000 0.220 228 A C 1.678 179.256 177.584 -0.010 0.000 1.159 228 A CA 2.026 54.059 52.037 -0.006 0.000 0.656 228 A CB -1.004 17.991 19.000 -0.009 0.000 0.800 228 A HN 0.779 nan 8.150 nan 0.000 0.453 229 T N -3.569 110.967 114.554 -0.031 0.000 3.100 229 T HA 0.459 4.809 4.350 -0.001 0.000 0.253 229 T C 1.147 175.752 174.700 -0.159 0.000 1.118 229 T CA 0.949 63.031 62.100 -0.030 0.000 1.058 229 T CB 0.031 68.927 68.868 0.047 0.000 0.953 229 T HN 1.646 nan 8.240 nan 0.000 0.515 230 G N 1.539 110.005 108.800 -0.558 0.000 2.358 230 G HA2 0.075 4.035 3.960 -0.001 0.000 0.198 230 G HA3 0.075 4.035 3.960 -0.001 0.000 0.198 230 G C -1.403 173.041 174.900 -0.761 0.000 1.220 230 G CA -0.957 43.271 45.100 -1.454 0.000 1.187 230 G HN 0.210 nan 8.290 nan 0.000 0.544 231 F N 2.116 121.651 119.950 -0.692 0.000 2.405 231 F HA 0.637 5.164 4.527 -0.001 0.000 0.355 231 F C 0.430 175.964 175.800 -0.444 0.000 1.121 231 F CA -0.895 56.696 58.000 -0.682 0.000 1.112 231 F CB 1.198 39.406 39.000 -1.320 0.000 1.126 231 F HN 0.342 nan 8.300 nan 0.000 0.481 232 H N 3.179 122.212 119.070 -0.062 0.000 2.581 232 H HA 0.239 4.795 4.556 -0.000 0.000 0.308 232 H C -0.689 174.800 175.328 0.268 0.000 1.040 232 H CA -0.840 55.246 56.048 0.064 0.000 1.231 232 H CB 0.638 30.412 29.762 0.020 0.000 1.396 232 H HN 0.414 nan 8.280 nan 0.000 0.467 233 F N 3.899 123.996 119.950 0.246 0.000 2.467 233 F HA 0.283 4.809 4.527 -0.000 0.000 0.362 233 F C -1.086 174.798 175.800 0.139 0.000 1.090 233 F CA -0.749 57.404 58.000 0.254 0.000 1.202 233 F CB 0.249 39.306 39.000 0.095 0.000 1.113 233 F HN 0.338 nan 8.300 nan 0.000 0.541 234 L N 7.284 128.195 121.223 -0.520 0.000 2.325 234 L HA 0.469 4.809 4.340 -0.001 0.000 0.281 234 L C -1.269 175.194 176.870 -0.678 0.000 1.004 234 L CA -0.611 53.974 54.840 -0.425 0.000 0.823 234 L CB 1.510 43.458 42.059 -0.185 0.000 1.236 234 L HN 0.535 nan 8.230 nan 0.000 0.415 235 L N 3.766 124.713 121.223 -0.461 0.000 2.372 235 L HA 0.462 4.802 4.340 -0.001 0.000 0.273 235 L C -0.340 176.412 176.870 -0.196 0.000 0.989 235 L CA -0.175 54.476 54.840 -0.315 0.000 0.841 235 L CB 1.240 43.213 42.059 -0.144 0.000 1.225 235 L HN 0.521 nan 8.230 nan 0.000 0.414 236 D N 2.716 122.972 120.400 -0.239 0.000 2.455 236 D HA -0.035 4.605 4.640 -0.001 0.000 0.241 236 D C 0.711 176.825 176.300 -0.311 0.000 1.138 236 D CA -0.054 53.726 54.000 -0.368 0.000 0.877 236 D CB 1.483 41.825 40.800 -0.764 0.000 1.187 236 D HN 0.445 nan 8.370 nan 0.000 0.451 237 K N 2.967 123.204 120.400 -0.272 0.000 2.173 237 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 237 K C 1.741 178.217 176.600 -0.207 0.000 1.046 237 K CA 1.258 57.432 56.287 -0.188 0.000 0.929 237 K CB -0.130 32.275 32.500 -0.158 0.000 0.720 237 K HN 0.405 nan 8.250 nan 0.000 0.453 238 R N 0.256 120.533 120.500 -0.371 0.000 2.323 238 R HA 0.075 4.415 4.340 -0.001 0.000 0.198 238 R C 1.654 177.852 176.300 -0.169 0.000 0.988 238 R CA 0.064 55.959 56.100 -0.342 0.000 1.041 238 R CB -0.136 29.776 30.300 -0.647 0.000 0.926 238 R HN -0.048 nan 8.270 nan 0.000 0.476 239 V N 2.454 122.296 119.914 -0.121 0.000 2.282 239 V HA -0.216 3.903 4.120 -0.001 0.000 0.249 239 V C -0.581 175.553 176.094 0.067 0.000 1.057 239 V CA 2.089 64.424 62.300 0.058 0.000 1.032 239 V CB -1.127 30.730 31.823 0.056 0.000 0.645 239 V HN 0.297 nan 8.190 nan 0.000 0.447 240 P HA -0.197 nan 4.420 nan 0.000 0.215 240 P C 1.624 178.967 177.300 0.071 0.000 1.157 240 P CA 2.352 65.482 63.100 0.050 0.000 0.868 240 P CB -0.154 31.570 31.700 0.041 0.000 0.788 241 A N 0.368 123.229 122.820 0.069 0.000 2.084 241 A HA -0.177 4.143 4.320 -0.001 0.000 0.221 241 A C 2.216 179.798 177.584 -0.003 0.000 1.161 241 A CA 2.444 54.525 52.037 0.073 0.000 0.653 241 A CB -2.050 16.989 19.000 0.065 0.000 0.802 241 A HN 0.448 nan 8.150 nan 0.000 0.457 242 T N -3.779 110.798 114.554 0.039 0.000 3.098 242 T HA -0.059 4.291 4.350 -0.001 0.000 0.266 242 T C 1.485 176.092 174.700 -0.154 0.000 1.145 242 T CA 1.423 63.518 62.100 -0.008 0.000 1.092 242 T CB -0.390 68.530 68.868 0.087 0.000 0.908 242 T HN 0.209 nan 8.240 nan 0.000 0.526 243 M N 1.487 120.995 119.600 -0.153 0.000 2.213 243 M HA 0.057 4.537 4.480 -0.001 0.000 0.263 243 M C 2.154 178.172 176.300 -0.471 0.000 1.062 243 M CA 1.343 56.540 55.300 -0.171 0.000 1.105 243 M CB -0.522 32.145 32.600 0.112 0.000 1.385 243 M HN 0.481 nan 8.290 nan 0.000 0.417 244 E N -0.375 119.219 120.200 -1.009 0.000 2.031 244 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 244 E C -0.925 175.350 176.600 -0.541 0.000 0.994 244 E CA 1.396 56.976 56.400 -1.367 0.000 0.800 244 E CB -0.833 28.081 29.700 -1.309 0.000 0.752 244 E HN 0.300 nan 8.360 nan 0.000 0.447 245 P HA -0.101 nan 4.420 nan 0.000 0.223 245 P C 1.218 178.385 177.300 -0.221 0.000 1.151 245 P CA 0.698 63.674 63.100 -0.207 0.000 0.787 245 P CB 0.059 31.682 31.700 -0.128 0.000 0.788 246 L N -0.708 120.360 121.223 -0.260 0.000 2.209 246 L HA 0.193 4.533 4.340 -0.001 0.000 0.207 246 L C 2.132 178.844 176.870 -0.263 0.000 1.094 246 L CA 1.299 55.952 54.840 -0.313 0.000 0.790 246 L CB -1.491 40.343 42.059 -0.375 0.000 0.932 246 L HN -0.151 nan 8.230 nan 0.000 0.447 247 A N 0.768 123.490 122.820 -0.164 0.000 1.884 247 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 247 A C 0.113 177.662 177.584 -0.060 0.000 1.197 247 A CA 2.383 54.398 52.037 -0.036 0.000 0.637 247 A CB -2.154 16.877 19.000 0.051 0.000 0.827 247 A HN 0.443 nan 8.150 nan 0.000 0.450 248 P HA -0.122 nan 4.420 nan 0.000 0.215 248 P C 1.692 178.888 177.300 -0.174 0.000 1.153 248 P CA 1.921 64.956 63.100 -0.108 0.000 0.853 248 P CB -0.150 31.481 31.700 -0.115 0.000 0.788 249 A N -0.942 121.659 122.820 -0.364 0.000 2.019 249 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 249 A C 2.151 179.612 177.584 -0.207 0.000 1.164 249 A CA 1.358 53.094 52.037 -0.502 0.000 0.644 249 A CB -1.588 16.679 19.000 -1.221 0.000 0.805 249 A HN 0.143 nan 8.150 nan 0.000 0.449 250 L N -1.233 119.925 121.223 -0.109 0.000 2.131 250 L HA -0.122 4.218 4.340 -0.001 0.000 0.206 250 L C 2.528 179.419 176.870 0.036 0.000 1.087 250 L CA 1.373 56.225 54.840 0.020 0.000 0.767 250 L CB -0.283 41.839 42.059 0.105 0.000 0.917 250 L HN 0.332 nan 8.230 nan 0.000 0.441 251 K N -0.547 119.868 120.400 0.024 0.000 2.044 251 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 251 K C 2.034 178.653 176.600 0.032 0.000 1.049 251 K CA 0.708 57.024 56.287 0.048 0.000 0.945 251 K CB -0.020 32.510 32.500 0.050 0.000 0.724 251 K HN -0.005 nan 8.250 nan 0.000 0.440 252 E N 1.307 121.505 120.200 -0.002 0.000 2.065 252 E HA -0.222 4.128 4.350 -0.001 0.000 0.201 252 E C 1.795 178.407 176.600 0.021 0.000 1.016 252 E CA 1.047 57.449 56.400 0.003 0.000 0.818 252 E CB -0.383 29.303 29.700 -0.023 0.000 0.749 252 E HN 0.148 nan 8.360 nan 0.000 0.453 253 L N -0.144 121.087 121.223 0.014 0.000 2.156 253 L HA 0.013 4.353 4.340 -0.001 0.000 0.208 253 L C 1.980 178.870 176.870 0.034 0.000 1.095 253 L CA 1.827 56.681 54.840 0.022 0.000 0.770 253 L CB -0.998 41.071 42.059 0.016 0.000 0.914 253 L HN 0.105 nan 8.230 nan 0.000 0.439 254 A N -0.077 122.769 122.820 0.044 0.000 2.019 254 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 254 A C 2.283 179.938 177.584 0.118 0.000 1.164 254 A CA 1.480 53.559 52.037 0.071 0.000 0.644 254 A CB -1.017 18.038 19.000 0.092 0.000 0.805 254 A HN 0.526 nan 8.150 nan 0.000 0.449 255 G N -0.492 108.366 108.800 0.097 0.000 2.404 255 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.213 255 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.213 255 G C 1.066 176.024 174.900 0.098 0.000 1.189 255 G CA 0.589 45.752 45.100 0.106 0.000 0.796 255 G HN 0.591 nan 8.290 nan 0.000 0.532 256 E N 0.154 120.394 120.200 0.067 0.000 2.453 256 E HA -0.048 4.302 4.350 -0.001 0.000 0.207 256 E C 1.254 177.876 176.600 0.037 0.000 1.212 256 E CA 0.099 56.524 56.400 0.041 0.000 0.959 256 E CB -0.110 29.605 29.700 0.026 0.000 0.957 256 E HN 0.588 nan 8.360 nan 0.000 0.540 257 H N -1.951 117.083 119.070 -0.059 0.000 3.771 257 H HA 0.123 4.679 4.556 -0.001 0.000 0.260 257 H C 1.299 176.576 175.328 -0.085 0.000 1.158 257 H CA 1.026 56.959 56.048 -0.191 0.000 1.170 257 H CB 0.892 30.448 29.762 -0.343 0.000 1.539 257 H HN 0.256 nan 8.280 nan 0.000 0.634 258 G N 1.415 110.341 108.800 0.211 0.000 2.579 258 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.222 258 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.222 258 G C 1.432 176.709 174.900 0.629 0.000 1.201 258 G CA 0.215 45.549 45.100 0.389 0.000 0.710 258 G HN 0.486 nan 8.290 nan 0.000 0.516 259 W N 2.336 123.769 121.300 0.222 0.000 2.359 259 W HA -0.095 4.564 4.660 -0.001 0.000 0.275 259 W C 2.490 179.072 176.519 0.105 0.000 1.217 259 W CA 1.142 58.583 57.345 0.159 0.000 1.196 259 W CB -0.196 29.351 29.460 0.145 0.000 1.129 259 W HN 0.723 nan 8.180 nan 0.000 0.566 260 D N 0.334 120.969 120.400 0.391 0.000 3.844 260 D HA -0.359 4.280 4.640 -0.001 0.000 0.433 260 D C 0.661 177.069 176.300 0.179 0.000 1.184 260 D CA 2.652 56.788 54.000 0.227 0.000 1.452 260 D CB -1.452 39.456 40.800 0.180 0.000 0.602 260 D HN 0.051 nan 8.370 nan 0.000 0.725 261 A N -0.001 122.918 122.820 0.165 0.000 2.406 261 A HA 0.474 4.793 4.320 -0.001 0.000 0.243 261 A C 1.821 179.508 177.584 0.173 0.000 1.082 261 A CA 1.093 53.215 52.037 0.142 0.000 0.786 261 A CB 0.347 19.414 19.000 0.112 0.000 1.029 261 A HN 0.793 nan 8.150 nan 0.000 0.495 262 S N 0.398 116.207 115.700 0.182 0.000 2.399 262 S HA -0.147 4.323 4.470 -0.001 0.000 0.231 262 S C 0.802 175.579 174.600 0.294 0.000 1.022 262 S CA 1.088 59.449 58.200 0.270 0.000 0.983 262 S CB -0.513 62.837 63.200 0.251 0.000 0.803 262 S HN 0.796 nan 8.310 nan 0.000 0.480 263 D N 2.044 122.553 120.400 0.183 0.000 2.612 263 D HA 0.090 4.729 4.640 -0.001 0.000 0.260 263 D C -0.251 176.146 176.300 0.161 0.000 1.315 263 D CA 0.397 54.481 54.000 0.140 0.000 1.376 263 D CB -0.863 39.986 40.800 0.083 0.000 1.147 263 D HN 0.430 nan 8.370 nan 0.000 0.521 264 L N 1.082 122.469 121.223 0.272 0.000 2.271 264 L HA 0.445 4.785 4.340 -0.001 0.000 0.265 264 L C 1.067 178.112 176.870 0.293 0.000 1.013 264 L CA -0.997 54.010 54.840 0.279 0.000 0.820 264 L CB 1.541 43.772 42.059 0.287 0.000 1.352 264 L HN -0.046 nan 8.230 nan 0.000 0.443 265 D N -0.551 120.000 120.400 0.251 0.000 2.449 265 D HA 0.178 4.818 4.640 -0.001 0.000 0.210 265 D C -0.726 175.831 176.300 0.430 0.000 1.094 265 D CA 0.648 54.797 54.000 0.247 0.000 0.846 265 D CB 1.134 42.013 40.800 0.132 0.000 1.003 265 D HN 0.051 nan 8.370 nan 0.000 0.504 266 F N 0.781 120.820 119.950 0.149 0.000 2.493 266 F HA 0.343 4.869 4.527 -0.000 0.000 0.329 266 F C -1.198 174.622 175.800 0.033 0.000 1.126 266 F CA -0.957 57.101 58.000 0.097 0.000 0.937 266 F CB 1.185 40.211 39.000 0.044 0.000 1.146 266 F HN -0.253 nan 8.300 nan 0.000 0.442 267 Y N 5.904 126.151 120.300 -0.089 0.000 2.317 267 Y HA 0.448 4.997 4.550 -0.001 0.000 0.329 267 Y C -0.803 175.064 175.900 -0.055 0.000 1.101 267 Y CA -0.809 57.250 58.100 -0.069 0.000 1.228 267 Y CB 1.146 39.460 38.460 -0.243 0.000 1.123 267 Y HN 0.224 nan 8.280 nan 0.000 0.457 268 I N 5.460 126.060 120.570 0.050 0.000 2.668 268 I HA 0.280 4.450 4.170 -0.001 0.000 0.276 268 I C -0.399 175.781 176.117 0.105 0.000 1.139 268 I CA -0.617 60.717 61.300 0.056 0.000 1.133 268 I CB 0.760 38.712 38.000 -0.079 0.000 1.327 268 I HN 0.269 nan 8.210 nan 0.000 0.520 269 V N 2.438 122.483 119.914 0.217 0.000 2.581 269 V HA 0.613 4.733 4.120 -0.001 0.000 0.303 269 V C -0.675 175.456 176.094 0.063 0.000 1.041 269 V CA -0.543 61.810 62.300 0.088 0.000 0.907 269 V CB 2.197 34.115 31.823 0.158 0.000 0.994 269 V HN 0.648 nan 8.190 nan 0.000 0.442 270 H N 3.628 122.582 119.070 -0.194 0.000 2.504 270 H HA 0.849 5.405 4.556 -0.001 0.000 0.322 270 H C -0.311 174.956 175.328 -0.102 0.000 1.055 270 H CA 0.181 56.156 56.048 -0.122 0.000 1.231 270 H CB 1.141 30.843 29.762 -0.099 0.000 1.417 270 H HN 1.286 nan 8.280 nan 0.000 0.472 271 A N 3.614 126.229 122.820 -0.342 0.000 2.455 271 A HA 0.581 4.900 4.320 -0.001 0.000 0.300 271 A C 0.036 177.481 177.584 -0.231 0.000 1.040 271 A CA -0.450 51.417 52.037 -0.283 0.000 0.697 271 A CB 1.045 20.012 19.000 -0.056 0.000 1.265 271 A HN 0.969 nan 8.150 nan 0.000 0.407 272 G N 0.998 109.685 108.800 -0.188 0.000 2.346 272 G HA2 0.590 4.550 3.960 -0.001 0.000 0.275 272 G HA3 0.590 4.550 3.960 -0.001 0.000 0.275 272 G C 0.757 175.624 174.900 -0.054 0.000 1.190 272 G CA 0.876 45.929 45.100 -0.078 0.000 1.015 272 G HN 2.280 nan 8.290 nan 0.000 0.441 273 G N 4.398 113.165 108.800 -0.055 0.000 2.750 273 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.686 273 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.686 273 G C -0.851 174.032 174.900 -0.028 0.000 1.395 273 G CA -0.202 44.873 45.100 -0.041 0.000 0.918 273 G HN 0.576 nan 8.290 nan 0.000 0.594 274 P HA -0.177 nan 4.420 nan 0.000 0.223 274 P C 1.881 179.165 177.300 -0.026 0.000 1.144 274 P CA 1.462 64.549 63.100 -0.021 0.000 0.783 274 P CB 0.038 31.732 31.700 -0.009 0.000 0.771 275 R N 1.208 121.697 120.500 -0.017 0.000 2.088 275 R HA -0.101 4.238 4.340 -0.001 0.000 0.232 275 R C 2.215 178.510 176.300 -0.008 0.000 1.136 275 R CA 1.523 57.617 56.100 -0.009 0.000 0.926 275 R CB -1.939 28.361 30.300 -0.000 0.000 0.837 275 R HN 0.225 nan 8.270 nan 0.000 0.429 276 I N 1.171 121.737 120.570 -0.007 0.000 2.361 276 I HA -0.208 3.961 4.170 -0.001 0.000 0.251 276 I C 2.470 178.563 176.117 -0.040 0.000 1.133 276 I CA 0.717 62.017 61.300 0.001 0.000 1.413 276 I CB -0.251 37.755 38.000 0.011 0.000 1.073 276 I HN 0.071 nan 8.210 nan 0.000 0.424 277 L N 0.425 121.593 121.223 -0.092 0.000 2.156 277 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 277 L C 1.859 178.565 176.870 -0.274 0.000 1.095 277 L CA 1.869 56.569 54.840 -0.235 0.000 0.770 277 L CB -0.575 41.366 42.059 -0.197 0.000 0.914 277 L HN 0.154 nan 8.230 nan 0.000 0.439 278 D N -0.691 119.643 120.400 -0.111 0.000 2.277 278 D HA -0.118 4.522 4.640 -0.001 0.000 0.208 278 D C 1.267 177.544 176.300 -0.038 0.000 0.962 278 D CA 0.815 54.782 54.000 -0.055 0.000 0.865 278 D CB 0.176 40.963 40.800 -0.022 0.000 0.939 278 D HN 0.405 nan 8.370 nan 0.000 0.510 279 D N 0.115 120.512 120.400 -0.005 0.000 2.277 279 D HA -0.058 4.582 4.640 -0.001 0.000 0.208 279 D C 1.824 178.225 176.300 0.169 0.000 0.962 279 D CA 0.062 54.114 54.000 0.086 0.000 0.865 279 D CB 0.188 41.123 40.800 0.225 0.000 0.939 279 D HN 0.107 nan 8.370 nan 0.000 0.510 280 L N 0.545 121.793 121.223 0.042 0.000 2.341 280 L HA 0.050 4.390 4.340 -0.001 0.000 0.214 280 L C 1.436 178.392 176.870 0.143 0.000 1.115 280 L CA 1.101 55.976 54.840 0.059 0.000 0.820 280 L CB -0.548 41.428 42.059 -0.138 0.000 0.944 280 L HN 0.015 nan 8.230 nan 0.000 0.452 281 S N -2.583 113.180 115.700 0.105 0.000 2.631 281 S HA -0.012 4.458 4.470 -0.001 0.000 0.217 281 S C 1.342 176.012 174.600 0.117 0.000 0.958 281 S CA 0.480 58.861 58.200 0.302 0.000 0.920 281 S CB -0.308 63.111 63.200 0.365 0.000 0.776 281 S HN 0.589 nan 8.310 nan 0.000 0.517 282 T N -2.288 112.288 114.554 0.035 0.000 3.321 282 T HA 0.323 4.673 4.350 -0.001 0.000 0.251 282 T C 1.179 175.841 174.700 -0.064 0.000 0.999 282 T CA -0.126 61.920 62.100 -0.090 0.000 1.186 282 T CB -0.871 67.830 68.868 -0.279 0.000 1.163 282 T HN 0.148 nan 8.240 nan 0.000 0.399 283 F N 1.460 121.436 119.950 0.044 0.000 2.202 283 F HA 0.194 4.721 4.527 -0.001 0.000 0.301 283 F C 2.086 177.919 175.800 0.054 0.000 1.082 283 F CA 0.546 58.568 58.000 0.036 0.000 1.313 283 F CB -0.561 38.450 39.000 0.019 0.000 1.024 283 F HN 0.137 nan 8.300 nan 0.000 0.495 284 L N -0.115 121.263 121.223 0.258 0.000 2.145 284 L HA 0.029 4.368 4.340 -0.001 0.000 0.201 284 L C 0.524 177.492 176.870 0.164 0.000 1.075 284 L CA 1.148 56.120 54.840 0.220 0.000 0.773 284 L CB -0.183 42.048 42.059 0.286 0.000 0.936 284 L HN 0.234 nan 8.230 nan 0.000 0.451 285 E N -1.931 118.347 120.200 0.131 0.000 2.414 285 E HA -0.150 4.200 4.350 -0.001 0.000 0.284 285 E C 0.253 176.879 176.600 0.044 0.000 1.039 285 E CA 0.235 56.679 56.400 0.073 0.000 0.825 285 E CB -2.169 27.571 29.700 0.066 0.000 1.340 285 E HN 0.266 nan 8.360 nan 0.000 0.400 286 V N 0.406 120.327 119.914 0.012 0.000 2.913 286 V HA 0.214 4.334 4.120 -0.001 0.000 0.193 286 V C 0.405 176.428 176.094 -0.119 0.000 1.208 286 V CA 1.379 63.595 62.300 -0.140 0.000 1.335 286 V CB 0.285 31.812 31.823 -0.493 0.000 1.011 286 V HN 0.571 nan 8.190 nan 0.000 0.493 287 D N -2.431 117.868 120.400 -0.168 0.000 2.706 287 D HA 0.302 4.941 4.640 -0.001 0.000 0.225 287 D C -2.510 173.773 176.300 -0.029 0.000 1.241 287 D CA -1.244 52.709 54.000 -0.079 0.000 0.784 287 D CB 1.437 42.185 40.800 -0.085 0.000 1.521 287 D HN 0.067 nan 8.370 nan 0.000 0.461 288 P HA -0.230 nan 4.420 nan 0.000 0.212 288 P C 1.235 178.611 177.300 0.126 0.000 1.178 288 P CA 1.612 64.803 63.100 0.152 0.000 0.915 288 P CB -0.208 31.552 31.700 0.100 0.000 0.788 289 H N 0.104 119.149 119.070 -0.042 0.000 2.538 289 H HA -0.154 4.402 4.556 -0.001 0.000 0.295 289 H C 1.682 176.906 175.328 -0.173 0.000 1.095 289 H CA 1.355 57.348 56.048 -0.091 0.000 1.216 289 H CB -0.756 28.948 29.762 -0.097 0.000 1.355 289 H HN 0.059 nan 8.280 nan 0.000 0.567 290 A N 0.016 122.621 122.820 -0.358 0.000 1.902 290 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 290 A C 1.165 178.392 177.584 -0.596 0.000 1.181 290 A CA 1.228 52.876 52.037 -0.649 0.000 0.623 290 A CB -0.654 17.630 19.000 -1.195 0.000 0.818 290 A HN 0.379 nan 8.150 nan 0.000 0.443 291 F N -0.147 119.759 119.950 -0.073 0.000 2.871 291 F HA 0.350 4.877 4.527 -0.000 0.000 0.317 291 F C 1.526 177.274 175.800 -0.086 0.000 1.193 291 F CA -0.145 57.856 58.000 0.002 0.000 1.311 291 F CB -0.257 38.768 39.000 0.040 0.000 1.380 291 F HN 0.196 nan 8.300 nan 0.000 0.557 292 R N 0.050 120.440 120.500 -0.183 0.000 2.090 292 R HA -0.106 4.233 4.340 -0.001 0.000 0.228 292 R C 1.369 177.458 176.300 -0.352 0.000 1.110 292 R CA 1.640 57.512 56.100 -0.380 0.000 0.973 292 R CB -0.173 29.649 30.300 -0.797 0.000 0.869 292 R HN 0.329 nan 8.270 nan 0.000 0.440 293 F N 0.385 120.294 119.950 -0.068 0.000 2.163 293 F HA -0.020 4.506 4.527 -0.001 0.000 0.297 293 F C 2.597 178.394 175.800 -0.005 0.000 1.094 293 F CA 1.151 59.124 58.000 -0.045 0.000 1.290 293 F CB -0.369 38.593 39.000 -0.062 0.000 1.017 293 F HN -0.015 nan 8.300 nan 0.000 0.483 294 S N 0.064 115.896 115.700 0.219 0.000 2.348 294 S HA -0.216 4.254 4.470 -0.001 0.000 0.221 294 S C 2.052 176.712 174.600 0.100 0.000 1.033 294 S CA 1.217 59.519 58.200 0.169 0.000 1.010 294 S CB -0.498 62.832 63.200 0.217 0.000 0.891 294 S HN 0.255 nan 8.310 nan 0.000 0.442 295 R N 1.187 121.735 120.500 0.081 0.000 2.159 295 R HA -0.079 4.261 4.340 -0.001 0.000 0.237 295 R C 2.230 178.522 176.300 -0.013 0.000 1.131 295 R CA 1.134 57.253 56.100 0.030 0.000 0.982 295 R CB -0.378 29.938 30.300 0.026 0.000 0.868 295 R HN 0.422 nan 8.270 nan 0.000 0.453 296 A N -0.572 122.227 122.820 -0.036 0.000 1.929 296 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 296 A C 2.065 179.579 177.584 -0.117 0.000 1.176 296 A CA 1.746 53.734 52.037 -0.081 0.000 0.628 296 A CB -0.555 18.388 19.000 -0.095 0.000 0.816 296 A HN 0.377 nan 8.150 nan 0.000 0.444 297 T N 0.750 115.261 114.554 -0.070 0.000 2.777 297 T HA -0.063 4.286 4.350 -0.001 0.000 0.266 297 T C 1.789 176.463 174.700 -0.043 0.000 1.040 297 T CA 1.483 63.523 62.100 -0.099 0.000 1.141 297 T CB -0.388 68.498 68.868 0.031 0.000 0.868 297 T HN 0.390 nan 8.240 nan 0.000 0.444 298 L N 0.706 121.930 121.223 0.002 0.000 2.093 298 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 298 L C 2.851 179.721 176.870 0.000 0.000 1.085 298 L CA 1.085 55.935 54.840 0.017 0.000 0.755 298 L CB -1.224 40.846 42.059 0.017 0.000 0.904 298 L HN 0.255 nan 8.230 nan 0.000 0.435 299 T N -0.958 113.578 114.554 -0.029 0.000 2.821 299 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 299 T C 1.800 176.482 174.700 -0.030 0.000 1.046 299 T CA 1.563 63.645 62.100 -0.030 0.000 1.139 299 T CB 0.006 68.848 68.868 -0.043 0.000 0.871 299 T HN 0.410 nan 8.240 nan 0.000 0.454 300 E N -0.896 119.252 120.200 -0.087 0.000 2.307 300 E HA 0.067 4.416 4.350 -0.001 0.000 0.195 300 E C 1.122 177.819 176.600 0.163 0.000 0.975 300 E CA 0.200 56.551 56.400 -0.081 0.000 0.878 300 E CB 0.268 29.778 29.700 -0.317 0.000 0.845 300 E HN 0.683 nan 8.360 nan 0.000 0.488 301 Y N -0.636 119.722 120.300 0.097 0.000 2.467 301 Y HA 0.306 4.855 4.550 -0.001 0.000 0.259 301 Y C 1.100 177.052 175.900 0.088 0.000 1.084 301 Y CA -0.415 57.766 58.100 0.136 0.000 1.275 301 Y CB 1.601 40.114 38.460 0.088 0.000 1.208 301 Y HN 0.184 nan 8.280 nan 0.000 0.511 302 G N 1.764 110.673 108.800 0.182 0.000 2.627 302 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.214 302 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.214 302 G C -0.982 173.942 174.900 0.041 0.000 1.331 302 G CA -0.597 44.548 45.100 0.076 0.000 0.891 302 G HN 0.211 nan 8.290 nan 0.000 0.539 303 N N 1.151 119.802 118.700 -0.082 0.000 2.415 303 N HA 0.341 5.081 4.740 -0.001 0.000 0.246 303 N C 1.160 176.690 175.510 0.033 0.000 1.078 303 N CA 0.004 52.978 53.050 -0.127 0.000 0.942 303 N CB 0.044 38.193 38.487 -0.564 0.000 1.140 303 N HN 0.949 nan 8.380 nan 0.000 0.501 304 I N 1.514 122.108 120.570 0.041 0.000 3.801 304 I HA 0.407 4.576 4.170 -0.001 0.000 0.338 304 I C 0.983 177.104 176.117 0.006 0.000 1.513 304 I CA -0.648 60.691 61.300 0.065 0.000 1.197 304 I CB -0.276 37.748 38.000 0.041 0.000 1.300 304 I HN 0.426 nan 8.210 nan 0.000 0.433 305 A N 2.750 125.605 122.820 0.058 0.000 5.481 305 A HA -0.411 3.909 4.320 -0.001 0.000 0.318 305 A C 2.011 179.516 177.584 -0.132 0.000 1.837 305 A CA 2.620 54.685 52.037 0.046 0.000 0.717 305 A CB -2.209 16.830 19.000 0.065 0.000 1.349 305 A HN 1.118 nan 8.150 nan 0.000 0.388 306 S N -0.305 115.356 115.700 -0.066 0.000 2.441 306 S HA 0.023 4.493 4.470 -0.001 0.000 0.242 306 S C 1.804 176.323 174.600 -0.135 0.000 1.018 306 S CA 2.211 60.360 58.200 -0.085 0.000 0.988 306 S CB -0.930 62.226 63.200 -0.073 0.000 0.778 306 S HN 2.259 nan 8.310 nan 0.000 0.498 307 A N 0.770 123.503 122.820 -0.145 0.000 2.206 307 A HA 0.346 4.666 4.320 -0.001 0.000 0.211 307 A C 2.146 179.652 177.584 -0.130 0.000 1.158 307 A CA 0.678 52.640 52.037 -0.126 0.000 0.761 307 A CB -0.616 18.321 19.000 -0.106 0.000 0.801 307 A HN 0.423 nan 8.150 nan 0.000 0.473 308 V N 0.464 120.230 119.914 -0.247 0.000 2.233 308 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 308 V C 2.755 178.781 176.094 -0.113 0.000 1.050 308 V CA 2.317 64.473 62.300 -0.240 0.000 1.010 308 V CB -1.189 30.265 31.823 -0.614 0.000 0.637 308 V HN 0.567 nan 8.190 nan 0.000 0.444 309 V N -1.286 118.561 119.914 -0.112 0.000 2.250 309 V HA -0.297 3.822 4.120 -0.001 0.000 0.250 309 V C 2.348 178.427 176.094 -0.024 0.000 1.060 309 V CA 2.152 64.435 62.300 -0.029 0.000 1.030 309 V CB -1.220 30.589 31.823 -0.022 0.000 0.643 309 V HN 0.379 nan 8.190 nan 0.000 0.445 310 L N 1.061 122.257 121.223 -0.044 0.000 2.042 310 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 310 L C 2.546 179.394 176.870 -0.036 0.000 1.076 310 L CA 2.446 57.257 54.840 -0.048 0.000 0.749 310 L CB -1.271 40.749 42.059 -0.065 0.000 0.893 310 L HN 0.569 nan 8.230 nan 0.000 0.432 311 D N -0.786 119.612 120.400 -0.003 0.000 2.183 311 D HA -0.117 4.523 4.640 -0.001 0.000 0.203 311 D C 2.042 178.378 176.300 0.060 0.000 0.969 311 D CA 1.002 55.033 54.000 0.051 0.000 0.842 311 D CB 0.526 41.407 40.800 0.135 0.000 0.957 311 D HN 0.301 nan 8.370 nan 0.000 0.484 312 A N 1.197 124.049 122.820 0.052 0.000 1.877 312 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 312 A C 2.509 180.099 177.584 0.010 0.000 1.186 312 A CA 0.709 52.800 52.037 0.090 0.000 0.620 312 A CB -0.825 18.233 19.000 0.096 0.000 0.822 312 A HN 0.302 nan 8.150 nan 0.000 0.443 313 L N -0.938 120.273 121.223 -0.021 0.000 1.989 313 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 313 L C 2.876 179.774 176.870 0.046 0.000 1.071 313 L CA 1.656 56.499 54.840 0.005 0.000 0.749 313 L CB -0.470 41.612 42.059 0.038 0.000 0.890 313 L HN 0.428 nan 8.230 nan 0.000 0.431 314 R N 0.773 121.241 120.500 -0.053 0.000 2.154 314 R HA -0.210 4.130 4.340 -0.001 0.000 0.248 314 R C 2.166 178.522 176.300 0.093 0.000 1.155 314 R CA 1.734 57.795 56.100 -0.066 0.000 0.979 314 R CB -0.267 30.006 30.300 -0.044 0.000 0.869 314 R HN 0.389 nan 8.270 nan 0.000 0.452 315 R N -0.175 120.397 120.500 0.119 0.000 2.200 315 R HA 0.022 4.362 4.340 -0.001 0.000 0.208 315 R C 2.264 178.692 176.300 0.213 0.000 1.033 315 R CA 0.503 56.736 56.100 0.221 0.000 1.000 315 R CB -0.146 30.349 30.300 0.324 0.000 0.906 315 R HN 0.209 nan 8.270 nan 0.000 0.462 316 L N -0.129 120.990 121.223 -0.173 0.000 2.313 316 L HA 0.008 4.348 4.340 -0.001 0.000 0.214 316 L C 1.171 177.989 176.870 -0.087 0.000 1.119 316 L CA 0.843 55.284 54.840 -0.665 0.000 0.809 316 L CB 0.052 41.508 42.059 -1.005 0.000 0.933 316 L HN 0.034 nan 8.230 nan 0.000 0.449 317 F N 0.220 120.135 119.950 -0.058 0.000 2.179 317 F HA -0.107 4.419 4.527 -0.001 0.000 0.292 317 F C 2.283 178.116 175.800 0.054 0.000 1.089 317 F CA 0.965 59.005 58.000 0.067 0.000 1.295 317 F CB -0.492 38.591 39.000 0.138 0.000 1.041 317 F HN 0.113 nan 8.300 nan 0.000 0.487 318 D N 0.059 120.618 120.400 0.264 0.000 2.149 318 D HA -0.223 4.417 4.640 -0.001 0.000 0.198 318 D C 2.019 178.396 176.300 0.129 0.000 0.990 318 D CA 1.420 55.525 54.000 0.174 0.000 0.839 318 D CB -0.420 40.471 40.800 0.151 0.000 0.948 318 D HN 0.434 nan 8.370 nan 0.000 0.460 319 E N 0.920 121.209 120.200 0.147 0.000 2.299 319 E HA 0.008 4.358 4.350 -0.001 0.000 0.193 319 E C 0.785 177.410 176.600 0.041 0.000 0.998 319 E CA 0.195 56.667 56.400 0.121 0.000 0.851 319 E CB -0.089 29.747 29.700 0.228 0.000 0.795 319 E HN 0.090 nan 8.360 nan 0.000 0.492 320 G N 1.036 109.829 108.800 -0.011 0.000 2.629 320 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.334 320 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.334 320 G C 0.634 175.432 174.900 -0.170 0.000 0.169 320 G CA 0.452 45.454 45.100 -0.163 0.000 1.174 320 G HN 0.398 nan 8.290 nan 0.000 0.506 321 G N 0.249 108.913 108.800 -0.226 0.000 2.456 321 G HA2 0.215 4.175 3.960 -0.001 0.000 0.213 321 G HA3 0.215 4.175 3.960 -0.001 0.000 0.213 321 G C 0.972 175.719 174.900 -0.254 0.000 1.215 321 G CA 1.276 46.272 45.100 -0.173 0.000 0.805 321 G HN 1.586 nan 8.290 nan 0.000 0.537 322 V N -0.125 119.503 119.914 -0.477 0.000 5.912 322 V HA -0.159 3.960 4.120 -0.001 0.000 0.328 322 V C 1.219 177.078 176.094 -0.391 0.000 0.353 322 V CA 0.818 62.783 62.300 -0.558 0.000 0.729 322 V CB -1.958 29.751 31.823 -0.190 0.000 0.459 322 V HN 0.657 nan 8.190 nan 0.000 1.500 323 E N 0.813 120.808 120.200 -0.341 0.000 2.477 323 E HA -0.236 4.114 4.350 -0.001 0.000 0.210 323 E C 0.755 177.280 176.600 -0.125 0.000 1.099 323 E CA 0.858 57.147 56.400 -0.184 0.000 0.899 323 E CB -0.094 29.522 29.700 -0.140 0.000 0.833 323 E HN 0.687 nan 8.360 nan 0.000 0.576 324 E N -0.150 119.990 120.200 -0.100 0.000 2.504 324 E HA -0.242 4.108 4.350 -0.001 0.000 0.183 324 E C 0.569 177.203 176.600 0.058 0.000 1.857 324 E CA 1.205 57.657 56.400 0.086 0.000 0.670 324 E CB -1.364 28.376 29.700 0.066 0.000 1.024 324 E HN 0.622 nan 8.360 nan 0.000 0.322 325 G N 0.959 109.815 108.800 0.094 0.000 2.132 325 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.228 325 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.228 325 G C 0.383 175.253 174.900 -0.050 0.000 1.000 325 G CA 0.433 45.548 45.100 0.026 0.000 0.693 325 G HN 1.092 nan 8.290 nan 0.000 0.515 326 A N -0.176 122.582 122.820 -0.103 0.000 2.386 326 A HA 0.908 5.227 4.320 -0.001 0.000 0.248 326 A C 1.231 178.735 177.584 -0.132 0.000 1.082 326 A CA 1.415 53.373 52.037 -0.131 0.000 0.789 326 A CB 0.162 19.072 19.000 -0.150 0.000 1.025 326 A HN 2.079 nan 8.150 nan 0.000 0.490 327 R N 0.268 120.733 120.500 -0.058 0.000 3.255 327 R HA 0.492 4.832 4.340 -0.001 0.000 0.268 327 R C 0.803 177.166 176.300 0.105 0.000 1.121 327 R CA 0.416 56.565 56.100 0.081 0.000 1.133 327 R CB -0.796 29.567 30.300 0.106 0.000 1.038 327 R HN 2.639 nan 8.270 nan 0.000 0.523 328 G N -1.555 107.371 108.800 0.210 0.000 2.658 328 G HA2 0.468 4.428 3.960 -0.001 0.000 0.301 328 G HA3 0.468 4.428 3.960 -0.001 0.000 0.301 328 G C -1.809 173.148 174.900 0.095 0.000 1.481 328 G CA -0.337 44.924 45.100 0.269 0.000 0.931 328 G HN 0.907 nan 8.290 nan 0.000 0.573 329 L N 3.603 124.829 121.223 0.004 0.000 2.518 329 L HA 0.569 4.909 4.340 -0.001 0.000 0.262 329 L C -1.211 175.635 176.870 -0.041 0.000 0.982 329 L CA -0.559 54.218 54.840 -0.104 0.000 0.873 329 L CB 0.959 42.825 42.059 -0.321 0.000 1.198 329 L HN 0.493 nan 8.230 nan 0.000 0.427 330 L N 4.725 125.955 121.223 0.012 0.000 2.272 330 L HA 0.805 5.145 4.340 -0.001 0.000 0.289 330 L C 0.135 176.993 176.870 -0.019 0.000 1.032 330 L CA -0.246 54.603 54.840 0.015 0.000 0.810 330 L CB 1.608 43.696 42.059 0.048 0.000 1.205 330 L HN 0.726 nan 8.230 nan 0.000 0.422 331 A N 2.332 125.108 122.820 -0.073 0.000 2.539 331 A HA 0.913 5.233 4.320 -0.001 0.000 0.296 331 A C -0.542 176.820 177.584 -0.370 0.000 1.073 331 A CA -0.403 51.522 52.037 -0.187 0.000 0.700 331 A CB 1.952 20.835 19.000 -0.196 0.000 1.296 331 A HN 0.697 nan 8.150 nan 0.000 0.405 332 G N -0.067 108.503 108.800 -0.382 0.000 2.591 332 G HA2 0.677 4.636 3.960 -0.001 0.000 0.306 332 G HA3 0.677 4.636 3.960 -0.001 0.000 0.306 332 G C -1.228 173.530 174.900 -0.237 0.000 1.334 332 G CA -0.476 44.446 45.100 -0.297 0.000 0.981 332 G HN 0.505 nan 8.290 nan 0.000 0.491 333 F N 0.712 120.699 119.950 0.062 0.000 2.551 333 F HA 0.795 5.322 4.527 -0.000 0.000 0.316 333 F C 0.762 176.589 175.800 0.045 0.000 1.089 333 F CA -0.506 57.512 58.000 0.030 0.000 0.915 333 F CB 2.989 41.978 39.000 -0.018 0.000 1.186 333 F HN 0.879 nan 8.300 nan 0.000 0.456 334 G N 1.645 110.605 108.800 0.266 0.000 2.529 334 G HA2 0.389 4.349 3.960 -0.001 0.000 0.238 334 G HA3 0.389 4.349 3.960 -0.001 0.000 0.238 334 G C -3.281 171.701 174.900 0.137 0.000 1.207 334 G CA -0.973 44.243 45.100 0.194 0.000 0.928 334 G HN 0.214 nan 8.290 nan 0.000 0.495 335 P HA 0.273 nan 4.420 nan 0.000 0.259 335 P C 0.712 178.028 177.300 0.026 0.000 1.163 335 P CA 2.184 65.312 63.100 0.047 0.000 0.760 335 P CB 0.808 32.510 31.700 0.004 0.000 0.762 336 G N 3.170 111.971 108.800 0.002 0.000 4.399 336 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.158 336 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.158 336 G C -0.218 174.623 174.900 -0.097 0.000 1.911 336 G CA -0.471 44.605 45.100 -0.040 0.000 0.926 336 G HN 0.436 nan 8.290 nan 0.000 0.292 337 I N 3.169 123.673 120.570 -0.109 0.000 2.533 337 I HA 0.349 4.518 4.170 -0.001 0.000 0.284 337 I C 0.225 176.327 176.117 -0.024 0.000 1.109 337 I CA 0.405 61.685 61.300 -0.032 0.000 1.412 337 I CB 1.259 39.244 38.000 -0.026 0.000 1.396 337 I HN 0.136 nan 8.210 nan 0.000 0.543 338 T N 5.503 120.083 114.554 0.042 0.000 2.925 338 T HA 0.687 5.037 4.350 -0.001 0.000 0.285 338 T C -0.260 174.563 174.700 0.207 0.000 1.021 338 T CA -0.627 61.520 62.100 0.078 0.000 1.042 338 T CB 1.751 70.659 68.868 0.066 0.000 1.037 338 T HN 0.689 nan 8.240 nan 0.000 0.481 339 A N 2.269 125.241 122.820 0.253 0.000 2.411 339 A HA 0.596 4.916 4.320 -0.001 0.000 0.285 339 A C -0.587 177.176 177.584 0.298 0.000 1.129 339 A CA -0.750 51.565 52.037 0.463 0.000 0.736 339 A CB 0.855 20.121 19.000 0.443 0.000 1.186 339 A HN 0.615 nan 8.150 nan 0.000 0.445 340 E N 3.221 123.550 120.200 0.214 0.000 2.035 340 E HA 0.352 4.702 4.350 -0.001 0.000 0.271 340 E C -0.558 176.087 176.600 0.076 0.000 0.953 340 E CA 0.098 56.564 56.400 0.109 0.000 0.777 340 E CB 0.994 30.732 29.700 0.063 0.000 1.104 340 E HN 0.728 nan 8.360 nan 0.000 0.408 341 M N 1.052 120.706 119.600 0.091 0.000 2.367 341 M HA 0.312 4.791 4.480 -0.001 0.000 0.339 341 M C 0.272 176.575 176.300 0.005 0.000 1.177 341 M CA -0.430 54.906 55.300 0.060 0.000 1.068 341 M CB 1.660 34.317 32.600 0.095 0.000 1.602 341 M HN 0.124 nan 8.290 nan 0.000 0.457 342 S N 2.685 118.377 115.700 -0.012 0.000 2.668 342 S HA 0.623 5.093 4.470 -0.001 0.000 0.277 342 S C -1.409 173.160 174.600 -0.051 0.000 1.170 342 S CA -0.787 57.393 58.200 -0.033 0.000 0.994 342 S CB 0.778 63.981 63.200 0.004 0.000 1.051 342 S HN 0.672 nan 8.310 nan 0.000 0.484 343 L N 4.059 125.204 121.223 -0.130 0.000 2.295 343 L HA 0.880 5.220 4.340 -0.001 0.000 0.285 343 L C 0.662 177.398 176.870 -0.223 0.000 1.035 343 L CA -0.517 54.180 54.840 -0.238 0.000 0.806 343 L CB 1.730 43.479 42.059 -0.517 0.000 1.214 343 L HN 0.834 nan 8.230 nan 0.000 0.426 344 G N 1.596 110.336 108.800 -0.100 0.000 2.667 344 G HA2 0.441 4.401 3.960 -0.001 0.000 0.294 344 G HA3 0.441 4.401 3.960 -0.001 0.000 0.294 344 G C -1.749 173.204 174.900 0.088 0.000 1.467 344 G CA -0.407 44.689 45.100 -0.007 0.000 0.852 344 G HN 0.567 nan 8.290 nan 0.000 0.521 345 C N 1.283 120.657 119.300 0.122 0.000 2.364 345 C HA 0.624 5.083 4.460 -0.001 0.000 0.356 345 C C 0.391 175.363 174.990 -0.031 0.000 1.201 345 C CA -0.659 58.419 59.018 0.101 0.000 2.227 345 C CB 1.031 28.894 27.740 0.204 0.000 2.387 345 C HN 0.660 nan 8.230 nan 0.000 0.546 346 W N 2.626 123.736 121.300 -0.317 0.000 2.238 346 W HA 0.335 4.995 4.660 -0.001 0.000 0.321 346 W C -0.569 175.857 176.519 -0.154 0.000 1.293 346 W CA 0.137 57.293 57.345 -0.316 0.000 1.204 346 W CB 0.530 29.708 29.460 -0.471 0.000 1.167 346 W HN 0.640 nan 8.180 nan 0.000 0.553 347 Q N 3.440 122.823 119.800 -0.694 0.000 2.321 347 Q HA 0.301 4.641 4.340 -0.001 0.000 0.270 347 Q C -0.741 174.986 176.000 -0.455 0.000 1.032 347 Q CA -0.313 55.258 55.803 -0.385 0.000 0.784 347 Q CB 2.318 30.901 28.738 -0.258 0.000 1.264 347 Q HN 0.318 nan 8.270 nan 0.000 0.448 348 T N 0.937 115.419 114.554 -0.119 0.000 2.895 348 T HA 0.931 5.281 4.350 -0.001 0.000 0.283 348 T C -0.703 173.981 174.700 -0.025 0.000 1.014 348 T CA -0.500 61.592 62.100 -0.012 0.000 1.037 348 T CB 1.664 70.615 68.868 0.137 0.000 1.006 348 T HN 0.738 nan 8.240 nan 0.000 0.468 349 A N 0.000 122.813 122.820 -0.012 0.000 2.254 349 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 349 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 349 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 349 A HN 0.000 nan 8.150 nan 0.000 0.486