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 1mxz_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.614 176.600 0.023 0.000 0.988 4 K CA 0.000 56.294 56.287 0.011 0.000 0.838 4 K CB 0.000 32.510 32.500 0.016 0.000 1.064 5 T N 3.793 118.364 114.554 0.027 0.000 2.834 5 T HA 0.281 4.630 4.350 -0.000 0.000 0.298 5 T C 0.206 174.919 174.700 0.022 0.000 0.966 5 T CA -0.092 62.038 62.100 0.050 0.000 1.141 5 T CB 0.756 69.645 68.868 0.035 0.000 0.905 5 T HN -0.031 nan 8.240 nan 0.000 0.535 6 V N 5.186 125.120 119.914 0.033 0.000 2.470 6 V HA 0.102 4.222 4.120 -0.000 0.000 0.276 6 V C 0.506 176.612 176.094 0.020 0.000 1.040 6 V CA -0.513 61.740 62.300 -0.078 0.000 1.008 6 V CB 0.984 32.581 31.823 -0.378 0.000 0.990 6 V HN 0.655 nan 8.190 nan 0.000 0.477 7 V N 6.776 126.677 119.914 -0.022 0.000 2.408 7 V HA 0.192 4.311 4.120 -0.000 0.000 0.267 7 V C 0.178 176.271 176.094 -0.003 0.000 1.047 7 V CA -0.228 62.075 62.300 0.005 0.000 0.937 7 V CB 1.310 33.124 31.823 -0.014 0.000 0.999 7 V HN 0.616 nan 8.190 nan 0.000 0.472 8 V N 4.538 124.479 119.914 0.046 0.000 2.370 8 V HA 0.333 4.453 4.120 -0.000 0.000 0.279 8 V C 0.487 176.567 176.094 -0.022 0.000 1.029 8 V CA -0.194 62.119 62.300 0.022 0.000 0.870 8 V CB 1.693 33.572 31.823 0.093 0.000 0.984 8 V HN 0.900 nan 8.190 nan 0.000 0.451 9 T N 3.857 118.379 114.554 -0.053 0.000 2.837 9 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 9 T C -0.214 174.426 174.700 -0.101 0.000 0.984 9 T CA 0.065 62.120 62.100 -0.076 0.000 1.049 9 T CB 1.276 70.100 68.868 -0.073 0.000 0.947 9 T HN 0.928 nan 8.240 nan 0.000 0.472 10 T N 3.447 117.918 114.554 -0.138 0.000 2.681 10 T HA 0.692 5.041 4.350 -0.000 0.000 0.296 10 T C -1.684 172.892 174.700 -0.206 0.000 1.157 10 T CA -0.681 61.320 62.100 -0.165 0.000 1.025 10 T CB 1.180 69.948 68.868 -0.167 0.000 1.441 10 T HN 0.678 nan 8.240 nan 0.000 0.504 11 I N 1.365 121.800 120.570 -0.226 0.000 2.647 11 I HA 0.531 4.701 4.170 -0.000 0.000 0.295 11 I C -1.060 174.957 176.117 -0.166 0.000 1.078 11 I CA -1.272 59.881 61.300 -0.244 0.000 1.048 11 I CB 1.721 39.462 38.000 -0.431 0.000 1.239 11 I HN 0.578 nan 8.210 nan 0.000 0.421 12 L N 6.158 127.306 121.223 -0.124 0.000 2.462 12 L HA 0.249 4.589 4.340 -0.000 0.000 0.283 12 L C -0.627 176.231 176.870 -0.021 0.000 1.166 12 L CA 0.337 55.139 54.840 -0.064 0.000 0.964 12 L CB -0.337 41.701 42.059 -0.036 0.000 1.294 12 L HN 0.487 nan 8.230 nan 0.000 0.449 13 E N 1.885 122.087 120.200 0.003 0.000 2.316 13 E HA 0.257 4.606 4.350 -0.000 0.000 0.254 13 E C -0.863 175.756 176.600 0.031 0.000 0.902 13 E CA -0.348 56.097 56.400 0.075 0.000 0.801 13 E CB 1.318 31.115 29.700 0.161 0.000 1.270 13 E HN 0.318 nan 8.360 nan 0.000 0.414 14 S N 5.664 121.332 115.700 -0.053 0.000 2.562 14 S HA 0.200 4.670 4.470 -0.000 0.000 0.281 14 S C -1.825 172.356 174.600 -0.697 0.000 1.333 14 S CA -0.734 57.305 58.200 -0.268 0.000 1.052 14 S CB 0.830 63.978 63.200 -0.088 0.000 0.884 14 S HN 0.522 nan 8.310 nan 0.000 0.506 15 P HA 0.189 nan 4.420 nan 0.000 0.259 15 P C -0.062 176.731 177.300 -0.845 0.000 1.530 15 P CA -0.028 62.478 63.100 -0.989 0.000 1.022 15 P CB 0.008 30.994 31.700 -1.191 0.000 1.514 16 Y N 0.237 120.293 120.300 -0.407 0.000 2.153 16 Y HA 0.002 4.551 4.550 -0.000 0.000 0.289 16 Y C 1.450 177.189 175.900 -0.268 0.000 1.127 16 Y CA 1.156 59.119 58.100 -0.229 0.000 1.131 16 Y CB -0.218 38.181 38.460 -0.103 0.000 0.995 16 Y HN -0.244 nan 8.280 nan 0.000 0.505 17 V N 1.059 120.926 119.914 -0.078 0.000 2.668 17 V HA 0.406 4.525 4.120 -0.000 0.000 0.304 17 V C -0.675 175.374 176.094 -0.076 0.000 1.071 17 V CA -0.942 61.293 62.300 -0.108 0.000 0.894 17 V CB 1.866 33.618 31.823 -0.118 0.000 1.008 17 V HN 0.074 nan 8.190 nan 0.000 0.425 18 M N 4.486 124.066 119.600 -0.032 0.000 2.520 18 M HA 0.633 5.112 4.480 -0.000 0.000 0.283 18 M C -1.062 175.303 176.300 0.108 0.000 1.237 18 M CA -0.744 54.569 55.300 0.022 0.000 0.885 18 M CB 2.470 35.064 32.600 -0.010 0.000 1.727 18 M HN 0.332 nan 8.290 nan 0.000 0.468 19 M N 1.854 121.499 119.600 0.075 0.000 2.217 19 M HA 0.319 4.799 4.480 -0.000 0.000 0.354 19 M C -0.196 176.149 176.300 0.075 0.000 1.225 19 M CA 0.174 55.475 55.300 0.002 0.000 1.137 19 M CB 0.037 32.526 32.600 -0.184 0.000 1.576 19 M HN 0.558 nan 8.290 nan 0.000 0.461 20 K N 2.017 122.467 120.400 0.083 0.000 2.319 20 K HA 0.056 4.375 4.320 -0.000 0.000 0.265 20 K C 1.024 177.717 176.600 0.154 0.000 1.000 20 K CA -0.126 56.230 56.287 0.114 0.000 0.943 20 K CB 0.935 33.485 32.500 0.083 0.000 0.950 20 K HN 0.483 nan 8.250 nan 0.000 0.485 21 K N 1.213 121.677 120.400 0.107 0.000 2.113 21 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 21 K C 1.012 177.624 176.600 0.021 0.000 1.047 21 K CA 1.649 57.984 56.287 0.079 0.000 0.928 21 K CB -0.121 32.410 32.500 0.053 0.000 0.716 21 K HN 0.582 nan 8.250 nan 0.000 0.446 22 N N 0.704 119.403 118.700 -0.002 0.000 2.380 22 N HA -0.026 4.714 4.740 -0.000 0.000 0.255 22 N C 0.777 176.219 175.510 -0.114 0.000 1.158 22 N CA -0.049 52.955 53.050 -0.077 0.000 0.878 22 N CB -0.261 38.202 38.487 -0.041 0.000 1.138 22 N HN 0.410 nan 8.380 nan 0.000 0.509 23 H N -0.515 118.522 119.070 -0.054 0.000 2.422 23 H HA -0.007 4.549 4.556 -0.000 0.000 0.298 23 H C 1.572 176.846 175.328 -0.089 0.000 1.098 23 H CA 1.349 57.336 56.048 -0.103 0.000 1.315 23 H CB 0.007 29.680 29.762 -0.149 0.000 1.382 23 H HN 0.109 nan 8.280 nan 0.000 0.523 24 E N 0.623 120.384 120.200 -0.732 0.000 2.171 24 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 24 E C 1.099 177.602 176.600 -0.162 0.000 0.997 24 E CA 1.063 57.221 56.400 -0.402 0.000 0.810 24 E CB -0.026 29.430 29.700 -0.406 0.000 0.738 24 E HN 0.524 nan 8.360 nan 0.000 0.467 25 M N 0.263 119.779 119.600 -0.140 0.000 2.453 25 M HA 0.249 4.729 4.480 -0.000 0.000 0.239 25 M C 0.278 176.546 176.300 -0.053 0.000 1.151 25 M CA -0.040 55.213 55.300 -0.078 0.000 0.989 25 M CB -0.139 32.420 32.600 -0.068 0.000 1.548 25 M HN -0.096 nan 8.290 nan 0.000 0.479 26 L N -0.455 120.738 121.223 -0.051 0.000 2.271 26 L HA 0.554 4.894 4.340 -0.000 0.000 0.265 26 L C 0.207 177.054 176.870 -0.038 0.000 1.013 26 L CA -0.842 53.975 54.840 -0.038 0.000 0.820 26 L CB 1.676 43.713 42.059 -0.038 0.000 1.352 26 L HN -0.007 nan 8.230 nan 0.000 0.443 27 E N -0.069 120.108 120.200 -0.038 0.000 2.288 27 E HA 0.466 4.816 4.350 -0.000 0.000 0.268 27 E C 0.082 176.659 176.600 -0.039 0.000 0.885 27 E CA -0.011 56.368 56.400 -0.034 0.000 0.767 27 E CB 2.032 31.718 29.700 -0.023 0.000 1.220 27 E HN 0.734 nan 8.360 nan 0.000 0.427 28 G N 3.366 112.150 108.800 -0.026 0.000 2.634 28 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.309 28 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.309 28 G C 0.812 175.726 174.900 0.023 0.000 1.265 28 G CA 0.666 45.764 45.100 -0.002 0.000 0.998 28 G HN 0.579 nan 8.290 nan 0.000 0.551 29 N N 1.674 120.393 118.700 0.032 0.000 2.364 29 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 29 N C 1.900 177.468 175.510 0.096 0.000 1.022 29 N CA 1.519 54.640 53.050 0.117 0.000 0.883 29 N CB -0.270 38.208 38.487 -0.014 0.000 0.965 29 N HN 0.621 nan 8.380 nan 0.000 0.438 30 E N 0.799 121.003 120.200 0.008 0.000 2.409 30 E HA -0.082 4.267 4.350 -0.000 0.000 0.198 30 E C 1.584 178.148 176.600 -0.060 0.000 1.024 30 E CA 0.314 56.713 56.400 -0.002 0.000 0.861 30 E CB -0.162 29.532 29.700 -0.010 0.000 0.788 30 E HN 0.451 nan 8.360 nan 0.000 0.521 31 R N -0.277 120.096 120.500 -0.211 0.000 2.189 31 R HA -0.028 4.312 4.340 -0.000 0.000 0.218 31 R C 0.243 176.241 176.300 -0.504 0.000 1.074 31 R CA 0.668 56.524 56.100 -0.408 0.000 0.991 31 R CB 0.041 29.918 30.300 -0.705 0.000 0.883 31 R HN 0.154 nan 8.270 nan 0.000 0.457 32 Y N 0.331 120.648 120.300 0.029 0.000 2.567 32 Y HA 0.327 4.877 4.550 -0.000 0.000 0.333 32 Y C 0.090 176.003 175.900 0.022 0.000 1.106 32 Y CA -1.426 56.678 58.100 0.007 0.000 1.157 32 Y CB 1.272 39.724 38.460 -0.014 0.000 1.277 32 Y HN -0.019 nan 8.280 nan 0.000 0.490 33 E N -0.127 120.166 120.200 0.156 0.000 2.413 33 E HA 0.822 5.172 4.350 -0.000 0.000 0.277 33 E C -0.762 175.697 176.600 -0.235 0.000 0.958 33 E CA -1.249 55.193 56.400 0.071 0.000 0.779 33 E CB 2.614 32.433 29.700 0.198 0.000 1.278 33 E HN 0.932 nan 8.360 nan 0.000 0.456 34 G N 0.100 108.514 108.800 -0.642 0.000 2.369 34 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.307 34 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.307 34 G C -0.654 173.528 174.900 -1.196 0.000 1.327 34 G CA -0.322 43.907 45.100 -1.452 0.000 0.963 34 G HN 0.601 nan 8.290 nan 0.000 0.590 35 Y N -0.029 119.454 120.300 -1.362 0.000 2.097 35 Y HA -0.130 4.420 4.550 -0.000 0.000 0.282 35 Y C 2.981 178.801 175.900 -0.132 0.000 1.152 35 Y CA 3.117 60.918 58.100 -0.499 0.000 1.136 35 Y CB -0.452 37.926 38.460 -0.137 0.000 0.975 35 Y HN 0.548 nan 8.280 nan 0.000 0.498 36 C N -0.951 118.460 119.300 0.185 0.000 2.448 36 C HA -0.062 4.398 4.460 -0.000 0.000 0.280 36 C C 2.762 177.717 174.990 -0.057 0.000 1.398 36 C CA 0.792 59.865 59.018 0.092 0.000 1.774 36 C CB -1.156 26.667 27.740 0.138 0.000 1.888 36 C HN 0.506 nan 8.230 nan 0.000 0.519 37 V N 1.062 120.933 119.914 -0.072 0.000 2.379 37 V HA -0.164 3.955 4.120 -0.000 0.000 0.245 37 V C 2.102 178.198 176.094 0.002 0.000 1.044 37 V CA 2.110 64.405 62.300 -0.008 0.000 1.036 37 V CB -0.611 31.226 31.823 0.023 0.000 0.664 37 V HN 0.426 nan 8.190 nan 0.000 0.453 38 D N -0.069 120.320 120.400 -0.018 0.000 2.117 38 D HA -0.131 4.508 4.640 -0.000 0.000 0.197 38 D C 1.920 178.164 176.300 -0.094 0.000 0.987 38 D CA 1.035 55.042 54.000 0.011 0.000 0.829 38 D CB -0.260 40.600 40.800 0.100 0.000 0.961 38 D HN 0.315 nan 8.370 nan 0.000 0.460 39 L N 0.812 121.910 121.223 -0.207 0.000 2.056 39 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 39 L C 2.086 178.824 176.870 -0.220 0.000 1.078 39 L CA 1.588 56.272 54.840 -0.259 0.000 0.749 39 L CB -0.812 41.018 42.059 -0.381 0.000 0.901 39 L HN -0.029 nan 8.230 nan 0.000 0.433 40 A N -0.420 122.273 122.820 -0.211 0.000 1.908 40 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 40 A C 2.457 179.762 177.584 -0.464 0.000 1.181 40 A CA 1.910 53.754 52.037 -0.322 0.000 0.627 40 A CB -1.184 17.659 19.000 -0.263 0.000 0.818 40 A HN 0.565 nan 8.150 nan 0.000 0.445 41 A N -0.708 121.985 122.820 -0.213 0.000 1.933 41 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 41 A C 1.998 179.503 177.584 -0.131 0.000 1.175 41 A CA 1.701 53.688 52.037 -0.084 0.000 0.628 41 A CB -0.366 18.681 19.000 0.079 0.000 0.814 41 A HN 0.473 nan 8.150 nan 0.000 0.444 42 E N -0.157 119.981 120.200 -0.104 0.000 2.072 42 E HA -0.096 4.253 4.350 -0.000 0.000 0.190 42 E C 2.085 178.678 176.600 -0.012 0.000 0.982 42 E CA 0.700 57.092 56.400 -0.013 0.000 0.803 42 E CB -0.310 29.396 29.700 0.010 0.000 0.755 42 E HN 0.534 nan 8.360 nan 0.000 0.453 43 I N 1.297 121.781 120.570 -0.145 0.000 2.163 43 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 43 I C 2.452 178.352 176.117 -0.363 0.000 1.085 43 I CA 1.163 62.368 61.300 -0.158 0.000 1.347 43 I CB -1.469 36.448 38.000 -0.139 0.000 1.044 43 I HN -0.052 nan 8.210 nan 0.000 0.408 44 A N 0.871 123.291 122.820 -0.666 0.000 1.908 44 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 44 A C 2.373 179.551 177.584 -0.677 0.000 1.181 44 A CA 1.678 52.979 52.037 -1.228 0.000 0.627 44 A CB -0.527 17.903 19.000 -0.951 0.000 0.818 44 A HN 0.376 nan 8.150 nan 0.000 0.445 45 K N -1.162 119.025 120.400 -0.354 0.000 2.026 45 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 45 K C 1.983 178.403 176.600 -0.300 0.000 1.048 45 K CA 1.525 57.647 56.287 -0.274 0.000 0.929 45 K CB -0.360 31.989 32.500 -0.252 0.000 0.713 45 K HN 0.627 nan 8.250 nan 0.000 0.439 46 H N -0.674 118.291 119.070 -0.177 0.000 2.462 46 H HA -0.007 4.549 4.556 -0.000 0.000 0.292 46 H C 1.881 177.155 175.328 -0.091 0.000 1.049 46 H CA 0.940 56.923 56.048 -0.110 0.000 1.334 46 H CB 0.149 29.860 29.762 -0.085 0.000 1.404 46 H HN 0.250 nan 8.280 nan 0.000 0.544 47 C N -0.224 119.048 119.300 -0.047 0.000 2.696 47 C HA 0.273 4.733 4.460 -0.000 0.000 0.264 47 C C 1.496 176.510 174.990 0.041 0.000 1.288 47 C CA 0.503 59.545 59.018 0.039 0.000 1.717 47 C CB -0.439 27.409 27.740 0.180 0.000 1.893 47 C HN 0.766 nan 8.230 nan 0.000 0.577 48 G N 1.969 110.708 108.800 -0.102 0.000 2.324 48 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.292 48 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.292 48 G C -0.434 174.517 174.900 0.085 0.000 1.079 48 G CA 0.485 45.563 45.100 -0.037 0.000 1.026 48 G HN 0.820 nan 8.290 nan 0.000 0.506 49 F N -1.960 118.015 119.950 0.042 0.000 2.613 49 F HA 0.853 5.379 4.527 -0.000 0.000 0.310 49 F C -0.306 175.571 175.800 0.129 0.000 1.085 49 F CA -2.438 55.599 58.000 0.063 0.000 0.945 49 F CB 1.124 40.153 39.000 0.049 0.000 1.298 49 F HN 0.061 nan 8.300 nan 0.000 0.455 50 K N 1.612 122.278 120.400 0.443 0.000 2.098 50 K HA 0.531 4.851 4.320 -0.000 0.000 0.261 50 K C -1.531 175.388 176.600 0.532 0.000 0.987 50 K CA -0.705 55.790 56.287 0.347 0.000 0.916 50 K CB 1.481 34.070 32.500 0.149 0.000 1.039 50 K HN 0.794 nan 8.250 nan 0.000 0.455 51 Y N -1.437 118.999 120.300 0.226 0.000 2.615 51 Y HA 0.552 5.102 4.550 -0.000 0.000 0.341 51 Y C -1.347 174.617 175.900 0.108 0.000 1.089 51 Y CA -1.505 56.716 58.100 0.201 0.000 1.049 51 Y CB 1.381 40.036 38.460 0.324 0.000 1.296 51 Y HN 0.405 nan 8.280 nan 0.000 0.470 52 K N 2.705 123.166 120.400 0.101 0.000 2.545 52 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 52 K C -1.868 174.795 176.600 0.106 0.000 0.948 52 K CA -0.545 55.748 56.287 0.011 0.000 0.827 52 K CB 1.168 33.676 32.500 0.013 0.000 1.128 52 K HN 0.888 nan 8.250 nan 0.000 0.429 53 L N 3.848 125.135 121.223 0.107 0.000 2.367 53 L HA 0.315 4.654 4.340 -0.000 0.000 0.275 53 L C 0.249 177.105 176.870 -0.023 0.000 1.129 53 L CA -0.167 54.705 54.840 0.055 0.000 0.839 53 L CB 1.097 43.162 42.059 0.009 0.000 1.133 53 L HN 0.775 nan 8.230 nan 0.000 0.453 54 T N 0.649 115.155 114.554 -0.080 0.000 2.912 54 T HA 0.565 4.914 4.350 -0.000 0.000 0.299 54 T C -0.483 174.132 174.700 -0.141 0.000 1.052 54 T CA -0.862 61.193 62.100 -0.075 0.000 0.996 54 T CB 1.785 70.637 68.868 -0.027 0.000 1.070 54 T HN 0.150 nan 8.240 nan 0.000 0.465 55 I N 3.170 123.659 120.570 -0.135 0.000 2.371 55 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 55 I C 1.086 177.148 176.117 -0.091 0.000 1.028 55 I CA -1.103 60.111 61.300 -0.144 0.000 1.345 55 I CB 1.198 39.126 38.000 -0.119 0.000 1.407 55 I HN 0.699 nan 8.210 nan 0.000 0.501 56 V N 7.651 127.502 119.914 -0.104 0.000 2.584 56 V HA 0.022 4.142 4.120 -0.000 0.000 0.303 56 V C 1.631 177.695 176.094 -0.051 0.000 1.035 56 V CA 0.956 63.210 62.300 -0.076 0.000 1.172 56 V CB 0.924 32.687 31.823 -0.100 0.000 0.896 56 V HN 1.041 nan 8.190 nan 0.000 0.486 57 G N 5.124 113.909 108.800 -0.026 0.000 2.476 57 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 57 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 57 G C 0.865 175.759 174.900 -0.009 0.000 1.164 57 G CA 0.999 46.091 45.100 -0.013 0.000 0.768 57 G HN 1.035 nan 8.290 nan 0.000 0.560 58 D N -0.523 119.875 120.400 -0.004 0.000 2.340 58 D HA 0.231 4.871 4.640 -0.000 0.000 0.220 58 D C 1.699 177.997 176.300 -0.003 0.000 1.039 58 D CA 0.489 54.491 54.000 0.004 0.000 0.866 58 D CB -0.714 40.098 40.800 0.020 0.000 0.913 58 D HN 0.523 nan 8.370 nan 0.000 0.523 59 G N 0.288 109.070 108.800 -0.031 0.000 2.233 59 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.270 59 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.270 59 G C 0.074 174.940 174.900 -0.057 0.000 1.011 59 G CA 0.642 45.711 45.100 -0.052 0.000 0.762 59 G HN 0.504 nan 8.290 nan 0.000 0.511 60 K N -1.791 118.583 120.400 -0.044 0.000 2.238 60 K HA 0.620 4.940 4.320 -0.000 0.000 0.239 60 K C 0.621 177.182 176.600 -0.065 0.000 0.987 60 K CA -1.066 55.230 56.287 0.016 0.000 0.857 60 K CB 1.094 33.644 32.500 0.084 0.000 1.154 60 K HN 0.000 nan 8.250 nan 0.000 0.439 61 Y N 0.342 120.677 120.300 0.058 0.000 2.201 61 Y HA 0.123 4.673 4.550 -0.000 0.000 0.292 61 Y C 1.073 177.030 175.900 0.095 0.000 1.119 61 Y CA 1.001 59.133 58.100 0.053 0.000 1.127 61 Y CB 0.563 39.052 38.460 0.049 0.000 1.019 61 Y HN 0.787 nan 8.280 nan 0.000 0.514 62 G N -0.733 108.244 108.800 0.295 0.000 2.196 62 G HA2 0.501 4.461 3.960 -0.000 0.000 0.215 62 G HA3 0.501 4.461 3.960 -0.000 0.000 0.215 62 G C -1.760 173.366 174.900 0.375 0.000 1.640 62 G CA -0.432 44.857 45.100 0.315 0.000 0.946 62 G HN 0.448 nan 8.290 nan 0.000 0.710 63 A N 2.195 125.212 122.820 0.328 0.000 2.606 63 A HA 0.926 5.246 4.320 -0.000 0.000 0.293 63 A C -0.416 177.006 177.584 -0.270 0.000 1.082 63 A CA -0.768 51.329 52.037 0.100 0.000 0.685 63 A CB 1.777 20.794 19.000 0.029 0.000 1.284 63 A HN 1.082 nan 8.150 nan 0.000 0.408 64 R N 1.266 121.260 120.500 -0.842 0.000 2.265 64 R HA 0.266 4.605 4.340 -0.000 0.000 0.319 64 R C -0.955 175.064 176.300 -0.469 0.000 1.006 64 R CA -0.486 54.983 56.100 -1.052 0.000 0.880 64 R CB 0.774 30.107 30.300 -1.613 0.000 1.077 64 R HN 0.842 nan 8.270 nan 0.000 0.454 65 D N 3.656 123.873 120.400 -0.306 0.000 2.383 65 D HA 0.006 4.646 4.640 -0.000 0.000 0.252 65 D C 0.912 177.117 176.300 -0.157 0.000 1.166 65 D CA 0.333 54.232 54.000 -0.169 0.000 0.879 65 D CB 1.490 42.228 40.800 -0.103 0.000 1.164 65 D HN 0.684 nan 8.370 nan 0.000 0.462 66 A N 4.595 127.344 122.820 -0.118 0.000 1.873 66 A HA -0.307 4.012 4.320 -0.000 0.000 0.219 66 A C 1.843 179.385 177.584 -0.069 0.000 1.269 66 A CA 2.437 54.421 52.037 -0.088 0.000 0.671 66 A CB -0.637 18.331 19.000 -0.053 0.000 0.842 66 A HN 0.751 nan 8.150 nan 0.000 0.460 67 D N -2.472 117.897 120.400 -0.051 0.000 2.162 67 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 67 D C 2.026 178.303 176.300 -0.037 0.000 0.964 67 D CA 1.634 55.612 54.000 -0.036 0.000 0.847 67 D CB -0.141 40.644 40.800 -0.025 0.000 0.988 67 D HN 0.375 nan 8.370 nan 0.000 0.480 68 T N -0.327 114.200 114.554 -0.044 0.000 2.759 68 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 68 T C 1.213 175.891 174.700 -0.037 0.000 1.042 68 T CA 1.498 63.576 62.100 -0.038 0.000 1.140 68 T CB -0.176 68.667 68.868 -0.041 0.000 0.864 68 T HN 0.115 nan 8.240 nan 0.000 0.455 69 K N -0.553 119.803 120.400 -0.073 0.000 3.407 69 K HA -0.116 4.203 4.320 -0.000 0.000 0.312 69 K C -0.441 176.121 176.600 -0.064 0.000 1.302 69 K CA 0.375 56.608 56.287 -0.089 0.000 0.931 69 K CB -2.149 30.337 32.500 -0.023 0.000 1.257 69 K HN 0.487 nan 8.250 nan 0.000 0.454 70 I N 0.621 121.170 120.570 -0.036 0.000 2.396 70 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 70 I C 0.406 176.569 176.117 0.077 0.000 0.999 70 I CA -0.678 60.684 61.300 0.104 0.000 1.310 70 I CB 0.649 38.672 38.000 0.038 0.000 1.404 70 I HN 0.023 nan 8.210 nan 0.000 0.496 71 W N 5.875 127.345 121.300 0.283 0.000 2.272 71 W HA 0.208 4.868 4.660 -0.000 0.000 0.318 71 W C 0.402 177.047 176.519 0.210 0.000 1.255 71 W CA -0.082 57.376 57.345 0.188 0.000 1.200 71 W CB 0.598 30.110 29.460 0.087 0.000 1.170 71 W HN 0.519 nan 8.180 nan 0.000 0.549 72 N N 1.510 120.415 118.700 0.342 0.000 2.813 72 N HA 0.800 5.540 4.740 -0.000 0.000 0.320 72 N C 0.517 176.159 175.510 0.219 0.000 1.315 72 N CA -0.019 53.167 53.050 0.228 0.000 0.871 72 N CB 0.092 38.654 38.487 0.127 0.000 1.241 72 N HN 0.692 nan 8.380 nan 0.000 0.602 73 G N -0.801 108.079 108.800 0.133 0.000 2.645 73 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.246 73 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.246 73 G C 0.597 175.531 174.900 0.056 0.000 1.322 73 G CA 0.450 45.600 45.100 0.083 0.000 0.898 73 G HN 0.672 nan 8.290 nan 0.000 0.573 74 M N -0.515 119.086 119.600 0.002 0.000 2.213 74 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 74 M C 2.767 179.047 176.300 -0.032 0.000 1.062 74 M CA 1.903 57.183 55.300 -0.033 0.000 1.105 74 M CB -0.530 32.026 32.600 -0.073 0.000 1.385 74 M HN 0.377 nan 8.290 nan 0.000 0.417 75 V N 0.380 120.294 119.914 0.000 0.000 2.287 75 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 75 V C 2.600 178.625 176.094 -0.114 0.000 1.053 75 V CA 2.249 64.487 62.300 -0.104 0.000 1.027 75 V CB -1.666 30.115 31.823 -0.071 0.000 0.646 75 V HN 0.627 nan 8.190 nan 0.000 0.447 76 G N -0.441 108.410 108.800 0.085 0.000 2.418 76 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 76 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 76 G C 1.434 176.416 174.900 0.136 0.000 1.158 76 G CA 0.700 45.914 45.100 0.191 0.000 0.771 76 G HN 0.544 nan 8.290 nan 0.000 0.545 77 E N 0.285 120.531 120.200 0.076 0.000 2.153 77 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 77 E C 2.579 179.162 176.600 -0.029 0.000 0.988 77 E CA 0.565 56.992 56.400 0.045 0.000 0.811 77 E CB -0.155 29.547 29.700 0.003 0.000 0.746 77 E HN 0.453 nan 8.360 nan 0.000 0.466 78 L N 0.275 121.431 121.223 -0.111 0.000 2.095 78 L HA -0.095 4.245 4.340 -0.000 0.000 0.204 78 L C 2.568 179.295 176.870 -0.238 0.000 1.080 78 L CA 0.449 55.185 54.840 -0.174 0.000 0.759 78 L CB -0.382 41.539 42.059 -0.230 0.000 0.914 78 L HN -0.039 nan 8.230 nan 0.000 0.439 79 V N -0.816 118.880 119.914 -0.363 0.000 2.332 79 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 79 V C 1.792 177.549 176.094 -0.562 0.000 1.055 79 V CA 1.801 63.764 62.300 -0.562 0.000 1.038 79 V CB -0.605 30.703 31.823 -0.857 0.000 0.651 79 V HN 0.371 nan 8.190 nan 0.000 0.450 80 Y N 0.186 120.464 120.300 -0.036 0.000 2.461 80 Y HA 0.461 5.011 4.550 -0.000 0.000 0.277 80 Y C 1.795 177.679 175.900 -0.028 0.000 1.182 80 Y CA 0.092 58.183 58.100 -0.016 0.000 1.276 80 Y CB -0.273 38.192 38.460 0.009 0.000 1.087 80 Y HN 0.305 nan 8.280 nan 0.000 0.519 81 G N 0.191 108.998 108.800 0.011 0.000 2.147 81 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 81 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 81 G C 1.243 176.149 174.900 0.008 0.000 1.005 81 G CA 0.386 45.483 45.100 -0.004 0.000 0.713 81 G HN 0.229 nan 8.290 nan 0.000 0.515 82 K N -0.398 120.017 120.400 0.024 0.000 2.361 82 K HA 0.531 4.851 4.320 -0.000 0.000 0.196 82 K C 1.179 177.773 176.600 -0.011 0.000 1.039 82 K CA 1.203 57.501 56.287 0.017 0.000 1.001 82 K CB 0.408 32.931 32.500 0.039 0.000 0.795 82 K HN 1.144 nan 8.250 nan 0.000 0.495 83 A N 0.605 123.405 122.820 -0.033 0.000 2.498 83 A HA 0.449 4.769 4.320 -0.000 0.000 0.298 83 A C -0.453 177.084 177.584 -0.078 0.000 1.075 83 A CA -0.641 51.365 52.037 -0.051 0.000 0.714 83 A CB 1.213 20.180 19.000 -0.054 0.000 1.299 83 A HN -0.063 nan 8.150 nan 0.000 0.407 84 D N 0.025 120.370 120.400 -0.092 0.000 2.366 84 D HA 0.211 4.851 4.640 -0.000 0.000 0.205 84 D C 0.077 176.289 176.300 -0.146 0.000 1.022 84 D CA 1.116 55.039 54.000 -0.127 0.000 0.868 84 D CB 0.789 41.495 40.800 -0.157 0.000 0.953 84 D HN 0.482 nan 8.370 nan 0.000 0.514 85 I N -0.351 120.144 120.570 -0.125 0.000 2.882 85 I HA 0.420 4.590 4.170 -0.000 0.000 0.298 85 I C -2.089 173.975 176.117 -0.089 0.000 1.462 85 I CA -0.796 60.434 61.300 -0.117 0.000 1.000 85 I CB 2.115 40.044 38.000 -0.118 0.000 1.340 85 I HN -0.207 nan 8.210 nan 0.000 0.462 86 A N 7.686 130.455 122.820 -0.085 0.000 2.304 86 A HA 0.803 5.123 4.320 -0.000 0.000 0.314 86 A C -1.135 176.434 177.584 -0.024 0.000 1.187 86 A CA -0.414 51.584 52.037 -0.064 0.000 0.810 86 A CB 0.787 19.740 19.000 -0.078 0.000 1.183 86 A HN 0.552 nan 8.150 nan 0.000 0.487 87 I N 2.555 123.103 120.570 -0.036 0.000 2.464 87 I HA 0.607 4.777 4.170 -0.000 0.000 0.277 87 I C 0.208 176.303 176.117 -0.037 0.000 1.040 87 I CA 0.081 61.357 61.300 -0.040 0.000 1.153 87 I CB 1.236 39.182 38.000 -0.090 0.000 1.274 87 I HN 0.826 nan 8.210 nan 0.000 0.469 88 A N 7.587 130.418 122.820 0.019 0.000 2.511 88 A HA 0.690 5.010 4.320 -0.000 0.000 0.293 88 A C -2.803 174.709 177.584 -0.119 0.000 1.098 88 A CA -0.869 51.130 52.037 -0.063 0.000 0.643 88 A CB 1.234 20.161 19.000 -0.122 0.000 1.302 88 A HN 0.338 nan 8.150 nan 0.000 0.446 89 P HA 0.282 nan 4.420 nan 0.000 0.226 89 P C -0.820 175.953 177.300 -0.879 0.000 1.783 89 P CA 0.195 62.475 63.100 -1.367 0.000 0.980 89 P CB -0.414 30.249 31.700 -1.728 0.000 1.967 90 L N 2.050 123.090 121.223 -0.305 0.000 2.257 90 L HA 0.327 4.666 4.340 -0.000 0.000 0.290 90 L C 0.098 177.049 176.870 0.135 0.000 1.044 90 L CA 0.087 54.977 54.840 0.084 0.000 0.810 90 L CB 0.808 43.023 42.059 0.260 0.000 1.193 90 L HN -0.048 nan 8.230 nan 0.000 0.425 91 T N 6.382 121.005 114.554 0.116 0.000 2.870 91 T HA 0.311 4.661 4.350 -0.000 0.000 0.300 91 T C 0.535 175.071 174.700 -0.274 0.000 0.989 91 T CA 0.063 62.177 62.100 0.024 0.000 1.139 91 T CB 0.022 68.885 68.868 -0.008 0.000 0.920 91 T HN 0.404 nan 8.240 nan 0.000 0.537 92 I N 4.513 124.740 120.570 -0.570 0.000 2.436 92 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 92 I C 1.098 176.937 176.117 -0.462 0.000 1.083 92 I CA -0.097 60.580 61.300 -1.038 0.000 1.372 92 I CB 0.122 37.613 38.000 -0.847 0.000 1.408 92 I HN 0.716 nan 8.210 nan 0.000 0.516 93 T N 2.734 117.115 114.554 -0.287 0.000 2.883 93 T HA 0.326 4.676 4.350 -0.000 0.000 0.296 93 T C 0.470 175.175 174.700 0.007 0.000 1.117 93 T CA -0.892 61.159 62.100 -0.081 0.000 1.006 93 T CB 1.854 70.727 68.868 0.007 0.000 1.191 93 T HN 0.363 nan 8.240 nan 0.000 0.508 94 L N 2.543 123.777 121.223 0.019 0.000 1.989 94 L HA -0.033 4.306 4.340 -0.000 0.000 0.211 94 L C 2.695 179.621 176.870 0.092 0.000 1.071 94 L CA 2.706 57.572 54.840 0.044 0.000 0.749 94 L CB -1.078 40.997 42.059 0.027 0.000 0.890 94 L HN 0.797 nan 8.230 nan 0.000 0.431 95 V N -2.257 117.734 119.914 0.129 0.000 2.469 95 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 95 V C 2.559 178.802 176.094 0.249 0.000 1.064 95 V CA 2.010 64.444 62.300 0.224 0.000 1.066 95 V CB -1.104 30.890 31.823 0.284 0.000 0.667 95 V HN 0.505 nan 8.190 nan 0.000 0.461 96 R N 0.382 120.997 120.500 0.191 0.000 2.075 96 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 96 R C 2.419 178.748 176.300 0.049 0.000 1.114 96 R CA 1.347 57.481 56.100 0.057 0.000 0.972 96 R CB -0.305 30.162 30.300 0.278 0.000 0.869 96 R HN 0.631 nan 8.270 nan 0.000 0.437 97 E N 1.220 121.541 120.200 0.202 0.000 2.333 97 E HA -0.170 4.179 4.350 -0.000 0.000 0.198 97 E C 1.187 177.805 176.600 0.031 0.000 1.007 97 E CA 0.963 57.466 56.400 0.171 0.000 0.845 97 E CB 0.188 30.001 29.700 0.188 0.000 0.766 97 E HN 0.313 nan 8.360 nan 0.000 0.507 98 E N -0.809 119.401 120.200 0.018 0.000 2.285 98 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 98 E C 1.657 178.219 176.600 -0.063 0.000 0.997 98 E CA 1.145 57.548 56.400 0.005 0.000 0.845 98 E CB 0.494 30.232 29.700 0.063 0.000 0.782 98 E HN 0.359 nan 8.360 nan 0.000 0.491 99 V N -1.807 117.999 119.914 -0.181 0.000 3.562 99 V HA 0.288 4.408 4.120 -0.000 0.000 0.270 99 V C 0.628 176.510 176.094 -0.353 0.000 1.418 99 V CA -0.372 61.746 62.300 -0.302 0.000 1.033 99 V CB -0.174 31.318 31.823 -0.551 0.000 0.820 99 V HN 0.102 nan 8.190 nan 0.000 0.441 100 I N -2.783 117.578 120.570 -0.348 0.000 3.074 100 I HA 0.748 4.918 4.170 -0.000 0.000 0.310 100 I C -1.578 174.344 176.117 -0.324 0.000 1.153 100 I CA -0.790 60.282 61.300 -0.381 0.000 0.993 100 I CB 2.255 39.936 38.000 -0.533 0.000 1.237 100 I HN -0.201 nan 8.210 nan 0.000 0.443 101 D N 1.978 122.188 120.400 -0.316 0.000 2.193 101 D HA 0.576 5.215 4.640 -0.000 0.000 0.249 101 D C -1.317 174.806 176.300 -0.296 0.000 1.034 101 D CA 0.294 54.176 54.000 -0.196 0.000 0.902 101 D CB 1.898 42.629 40.800 -0.114 0.000 1.182 101 D HN 0.300 nan 8.370 nan 0.000 0.436 102 F N 0.283 120.217 119.950 -0.027 0.000 2.551 102 F HA 0.246 4.772 4.527 -0.000 0.000 0.316 102 F C 0.943 176.754 175.800 0.018 0.000 1.089 102 F CA -0.798 57.202 58.000 0.001 0.000 0.915 102 F CB 1.595 40.594 39.000 -0.002 0.000 1.186 102 F HN 0.146 nan 8.300 nan 0.000 0.456 103 S N 2.106 117.970 115.700 0.273 0.000 2.634 103 S HA 0.431 4.900 4.470 -0.000 0.000 0.261 103 S C -0.111 174.589 174.600 0.166 0.000 1.271 103 S CA -1.007 57.301 58.200 0.180 0.000 0.985 103 S CB 0.645 63.955 63.200 0.184 0.000 0.968 103 S HN 0.390 nan 8.310 nan 0.000 0.568 104 K N 2.024 122.491 120.400 0.111 0.000 2.380 104 K HA 0.256 4.576 4.320 -0.000 0.000 0.267 104 K C -2.265 174.386 176.600 0.085 0.000 0.990 104 K CA -1.759 54.569 56.287 0.067 0.000 0.946 104 K CB -0.345 32.184 32.500 0.048 0.000 0.937 104 K HN 0.552 nan 8.250 nan 0.000 0.491 105 P HA -0.055 nan 4.420 nan 0.000 0.266 105 P C 0.073 177.398 177.300 0.042 0.000 1.195 105 P CA 0.238 63.303 63.100 -0.058 0.000 0.768 105 P CB 0.142 31.742 31.700 -0.166 0.000 0.838 106 F N 0.674 120.675 119.950 0.084 0.000 2.704 106 F HA 0.549 5.076 4.527 -0.000 0.000 0.304 106 F C 0.482 176.354 175.800 0.120 0.000 1.094 106 F CA -0.555 57.516 58.000 0.118 0.000 1.275 106 F CB 0.235 39.344 39.000 0.181 0.000 1.073 106 F HN 0.111 nan 8.300 nan 0.000 0.586 107 M N 0.710 120.133 119.600 -0.296 0.000 2.365 107 M HA 0.488 4.967 4.480 -0.000 0.000 0.288 107 M C -1.617 174.429 176.300 -0.422 0.000 1.152 107 M CA -0.267 54.874 55.300 -0.265 0.000 0.948 107 M CB 2.081 34.550 32.600 -0.220 0.000 1.729 107 M HN -0.095 nan 8.290 nan 0.000 0.487 108 S N 5.420 120.930 115.700 -0.317 0.000 2.475 108 S HA 0.896 5.366 4.470 -0.000 0.000 0.298 108 S C -0.998 173.391 174.600 -0.351 0.000 1.119 108 S CA -0.799 57.208 58.200 -0.321 0.000 1.085 108 S CB 1.324 64.403 63.200 -0.202 0.000 1.028 108 S HN 0.592 nan 8.310 nan 0.000 0.489 109 L N -0.242 120.747 121.223 -0.390 0.000 2.828 109 L HA 1.041 5.380 4.340 -0.000 0.000 0.264 109 L C -0.395 176.298 176.870 -0.296 0.000 1.106 109 L CA -0.823 53.814 54.840 -0.338 0.000 0.955 109 L CB 0.897 42.693 42.059 -0.438 0.000 1.558 109 L HN 0.779 nan 8.230 nan 0.000 0.386 110 G N -0.277 108.372 108.800 -0.252 0.000 2.677 110 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 110 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 110 G C -1.338 173.404 174.900 -0.262 0.000 1.435 110 G CA -0.814 44.124 45.100 -0.269 0.000 0.826 110 G HN 0.619 nan 8.290 nan 0.000 0.491 111 I N 1.544 121.895 120.570 -0.366 0.000 2.648 111 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 111 I C 0.935 176.919 176.117 -0.222 0.000 1.153 111 I CA 0.350 61.450 61.300 -0.334 0.000 1.426 111 I CB 1.145 38.815 38.000 -0.550 0.000 1.381 111 I HN 0.616 nan 8.210 nan 0.000 0.571 112 S N 6.117 121.734 115.700 -0.138 0.000 2.697 112 S HA 0.719 5.188 4.470 -0.000 0.000 0.289 112 S C -0.771 173.795 174.600 -0.057 0.000 1.149 112 S CA -0.968 57.185 58.200 -0.077 0.000 0.850 112 S CB 1.786 64.962 63.200 -0.041 0.000 1.151 112 S HN 0.400 nan 8.310 nan 0.000 0.491 113 I N 1.414 121.967 120.570 -0.028 0.000 2.378 113 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 113 I C -0.406 175.717 176.117 0.009 0.000 0.992 113 I CA -0.509 60.776 61.300 -0.025 0.000 1.154 113 I CB 1.767 39.749 38.000 -0.030 0.000 1.315 113 I HN 0.632 nan 8.210 nan 0.000 0.448 114 M N 8.513 128.134 119.600 0.035 0.000 2.227 114 M HA 0.617 5.096 4.480 -0.000 0.000 0.335 114 M C -1.134 175.217 176.300 0.086 0.000 1.053 114 M CA -0.523 54.831 55.300 0.090 0.000 0.973 114 M CB 1.260 33.964 32.600 0.174 0.000 1.623 114 M HN 0.616 nan 8.290 nan 0.000 0.434 115 I N 1.086 121.698 120.570 0.069 0.000 2.957 115 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 115 I C -1.006 175.154 176.117 0.070 0.000 1.063 115 I CA -1.215 60.121 61.300 0.061 0.000 1.033 115 I CB 1.744 39.765 38.000 0.034 0.000 1.230 115 I HN 0.565 nan 8.210 nan 0.000 0.447 116 K N 2.940 123.382 120.400 0.070 0.000 2.298 116 K HA 0.274 4.593 4.320 -0.000 0.000 0.280 116 K C -0.530 176.098 176.600 0.047 0.000 1.032 116 K CA -0.049 56.277 56.287 0.063 0.000 0.958 116 K CB 0.720 33.260 32.500 0.067 0.000 0.978 116 K HN 0.576 nan 8.250 nan 0.000 0.472 117 K N 2.241 122.665 120.400 0.040 0.000 2.524 117 K HA 0.070 4.389 4.320 -0.000 0.000 0.279 117 K C 0.797 177.414 176.600 0.028 0.000 0.993 117 K CA 1.254 57.560 56.287 0.032 0.000 1.030 117 K CB 0.127 32.644 32.500 0.028 0.000 0.891 117 K HN 0.916 nan 8.250 nan 0.000 0.488 118 G N 1.981 110.795 108.800 0.023 0.000 2.234 118 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 118 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 118 G C 0.249 175.161 174.900 0.019 0.000 0.997 118 G CA 0.055 45.167 45.100 0.020 0.000 0.623 118 G HN 0.588 nan 8.290 nan 0.000 0.514 119 T N 3.342 117.910 114.554 0.023 0.000 2.902 119 T HA 0.416 4.766 4.350 -0.000 0.000 0.301 119 T C -1.801 172.906 174.700 0.011 0.000 1.012 119 T CA 0.254 62.367 62.100 0.021 0.000 1.151 119 T CB 1.282 70.165 68.868 0.025 0.000 0.946 119 T HN 0.107 nan 8.240 nan 0.000 0.542 120 P HA 0.260 nan 4.420 nan 0.000 0.232 120 P C -0.796 176.501 177.300 -0.006 0.000 1.738 120 P CA 0.063 63.164 63.100 0.002 0.000 0.948 120 P CB -0.249 31.452 31.700 0.002 0.000 1.943 121 I N 1.053 121.618 120.570 -0.008 0.000 2.499 121 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 121 I C 0.853 176.962 176.117 -0.015 0.000 1.048 121 I CA -0.391 60.897 61.300 -0.021 0.000 1.062 121 I CB 2.668 40.647 38.000 -0.035 0.000 1.238 121 I HN -0.023 nan 8.210 nan 0.000 0.426 122 E N 2.913 123.103 120.200 -0.016 0.000 2.572 122 E HA 0.163 4.512 4.350 -0.000 0.000 0.220 122 E C -0.121 176.476 176.600 -0.006 0.000 0.945 122 E CA 0.343 56.738 56.400 -0.008 0.000 1.070 122 E CB 1.029 30.726 29.700 -0.004 0.000 1.090 122 E HN 0.758 nan 8.360 nan 0.000 0.506 123 S N -2.294 113.398 115.700 -0.014 0.000 2.655 123 S HA 0.584 5.054 4.470 -0.000 0.000 0.266 123 S C 0.800 175.395 174.600 -0.010 0.000 1.149 123 S CA -0.168 58.032 58.200 0.001 0.000 0.818 123 S CB 0.756 63.964 63.200 0.013 0.000 1.130 123 S HN -0.087 nan 8.310 nan 0.000 0.476 124 A N 0.479 123.327 122.820 0.048 0.000 1.930 124 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 124 A C 1.915 179.519 177.584 0.033 0.000 1.175 124 A CA 1.766 53.849 52.037 0.077 0.000 0.627 124 A CB -1.136 18.064 19.000 0.333 0.000 0.815 124 A HN 0.923 nan 8.150 nan 0.000 0.443 125 E N -0.099 120.120 120.200 0.031 0.000 2.077 125 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 125 E C 1.203 177.789 176.600 -0.023 0.000 0.989 125 E CA 1.389 57.789 56.400 0.000 0.000 0.800 125 E CB -0.109 29.585 29.700 -0.010 0.000 0.746 125 E HN 0.528 nan 8.360 nan 0.000 0.452 126 D N 0.495 120.874 120.400 -0.034 0.000 2.097 126 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 126 D C 2.109 178.361 176.300 -0.080 0.000 0.989 126 D CA 0.847 54.819 54.000 -0.046 0.000 0.827 126 D CB -0.272 40.503 40.800 -0.042 0.000 0.966 126 D HN 0.245 nan 8.370 nan 0.000 0.456 127 L N 0.942 122.074 121.223 -0.153 0.000 2.017 127 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 127 L C 2.578 179.339 176.870 -0.181 0.000 1.073 127 L CA 1.531 56.193 54.840 -0.297 0.000 0.745 127 L CB -0.644 40.983 42.059 -0.720 0.000 0.894 127 L HN 0.093 nan 8.230 nan 0.000 0.432 128 S N -0.476 115.161 115.700 -0.105 0.000 2.419 128 S HA -0.196 4.273 4.470 -0.000 0.000 0.233 128 S C 1.746 176.357 174.600 0.019 0.000 1.016 128 S CA 0.967 59.185 58.200 0.029 0.000 0.974 128 S CB -0.301 62.940 63.200 0.069 0.000 0.786 128 S HN 0.391 nan 8.310 nan 0.000 0.492 129 K N 1.002 121.396 120.400 -0.010 0.000 2.417 129 K HA 0.149 4.469 4.320 -0.000 0.000 0.196 129 K C 0.349 176.937 176.600 -0.019 0.000 1.023 129 K CA 0.008 56.289 56.287 -0.010 0.000 1.122 129 K CB 0.207 32.700 32.500 -0.012 0.000 0.850 129 K HN 0.709 nan 8.250 nan 0.000 0.521 130 Q N -2.257 117.525 119.800 -0.029 0.000 2.605 130 Q HA 0.289 4.629 4.340 -0.000 0.000 0.296 130 Q C 0.302 176.260 176.000 -0.070 0.000 1.056 130 Q CA -0.865 54.915 55.803 -0.037 0.000 0.778 130 Q CB 1.357 30.078 28.738 -0.029 0.000 1.497 130 Q HN -0.134 nan 8.270 nan 0.000 0.443 131 T N -2.032 112.477 114.554 -0.075 0.000 3.046 131 T HA 0.107 4.457 4.350 -0.000 0.000 0.270 131 T C 0.719 175.370 174.700 -0.081 0.000 0.920 131 T CA 0.599 62.622 62.100 -0.129 0.000 0.874 131 T CB 0.122 68.930 68.868 -0.100 0.000 1.214 131 T HN 0.618 nan 8.240 nan 0.000 0.536 132 E N 1.344 121.523 120.200 -0.036 0.000 2.106 132 E HA 0.113 4.463 4.350 -0.000 0.000 0.192 132 E C 0.241 176.848 176.600 0.011 0.000 0.984 132 E CA 0.921 57.316 56.400 -0.008 0.000 0.806 132 E CB -0.122 29.578 29.700 -0.000 0.000 0.750 132 E HN 0.662 nan 8.360 nan 0.000 0.458 133 I N 1.396 121.974 120.570 0.014 0.000 2.312 133 I HA 0.348 4.517 4.170 -0.000 0.000 0.290 133 I C 0.056 176.222 176.117 0.082 0.000 1.008 133 I CA -0.825 60.508 61.300 0.055 0.000 1.226 133 I CB 1.374 39.404 38.000 0.050 0.000 1.371 133 I HN 0.052 nan 8.210 nan 0.000 0.468 134 A N 7.048 129.936 122.820 0.112 0.000 2.304 134 A HA 0.729 5.048 4.320 -0.000 0.000 0.271 134 A C -0.935 176.698 177.584 0.082 0.000 1.091 134 A CA -0.046 52.065 52.037 0.123 0.000 0.812 134 A CB 0.497 19.646 19.000 0.250 0.000 1.056 134 A HN 0.715 nan 8.150 nan 0.000 0.489 135 Y N -2.279 118.026 120.300 0.008 0.000 2.558 135 Y HA 0.728 5.277 4.550 -0.000 0.000 0.333 135 Y C -0.044 175.766 175.900 -0.151 0.000 1.125 135 Y CA -0.523 57.390 58.100 -0.311 0.000 1.039 135 Y CB 0.718 39.054 38.460 -0.206 0.000 1.331 135 Y HN 1.090 nan 8.280 nan 0.000 0.456 136 G N 0.119 108.901 108.800 -0.029 0.000 2.749 136 G HA2 0.677 4.637 3.960 -0.000 0.000 0.300 136 G HA3 0.677 4.637 3.960 -0.000 0.000 0.300 136 G C -1.220 173.838 174.900 0.264 0.000 1.352 136 G CA -0.411 44.693 45.100 0.005 0.000 0.789 136 G HN 1.189 nan 8.290 nan 0.000 0.509 137 T N -2.694 112.111 114.554 0.419 0.000 2.716 137 T HA 0.692 5.042 4.350 -0.000 0.000 0.286 137 T C -0.636 174.472 174.700 0.680 0.000 1.052 137 T CA -0.628 61.763 62.100 0.485 0.000 1.024 137 T CB 1.423 70.553 68.868 0.436 0.000 1.349 137 T HN 0.894 nan 8.240 nan 0.000 0.525 138 L N 0.996 122.516 121.223 0.496 0.000 2.453 138 L HA 0.524 4.864 4.340 -0.000 0.000 0.261 138 L C -0.366 176.693 176.870 0.316 0.000 1.179 138 L CA 0.050 55.145 54.840 0.424 0.000 0.813 138 L CB 0.248 42.492 42.059 0.310 0.000 1.110 138 L HN 0.655 nan 8.230 nan 0.000 0.466 139 D N 0.957 121.505 120.400 0.246 0.000 2.294 139 D HA 0.262 4.901 4.640 -0.000 0.000 0.250 139 D C 0.106 176.482 176.300 0.126 0.000 1.058 139 D CA 0.208 54.287 54.000 0.133 0.000 0.950 139 D CB 1.387 42.257 40.800 0.115 0.000 1.158 139 D HN 0.640 nan 8.370 nan 0.000 0.453 140 S N -0.503 115.240 115.700 0.071 0.000 3.559 140 S HA -0.084 4.386 4.470 -0.000 0.000 0.369 140 S C 0.347 175.033 174.600 0.143 0.000 0.987 140 S CA 0.704 58.960 58.200 0.093 0.000 1.187 140 S CB -1.159 62.107 63.200 0.111 0.000 0.914 140 S HN 0.727 nan 8.310 nan 0.000 0.480 141 G N 0.321 109.186 108.800 0.109 0.000 2.766 141 G HA2 0.637 4.597 3.960 -0.000 0.000 0.288 141 G HA3 0.637 4.597 3.960 -0.000 0.000 0.288 141 G C 0.567 175.504 174.900 0.061 0.000 1.408 141 G CA -0.002 45.153 45.100 0.092 0.000 0.852 141 G HN 0.611 nan 8.290 nan 0.000 0.487 142 S N -1.141 114.574 115.700 0.026 0.000 2.423 142 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 142 S C 2.020 176.632 174.600 0.021 0.000 1.014 142 S CA 2.066 60.277 58.200 0.018 0.000 0.965 142 S CB -0.415 62.773 63.200 -0.019 0.000 0.785 142 S HN 0.469 nan 8.310 nan 0.000 0.495 143 T N 2.285 116.852 114.554 0.021 0.000 2.737 143 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 143 T C 1.762 176.624 174.700 0.269 0.000 1.038 143 T CA 1.530 63.679 62.100 0.082 0.000 1.144 143 T CB -0.282 68.629 68.868 0.072 0.000 0.866 143 T HN 0.527 nan 8.240 nan 0.000 0.434 144 K N 0.840 121.381 120.400 0.235 0.000 2.057 144 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 144 K C 2.280 178.898 176.600 0.030 0.000 1.049 144 K CA 1.220 57.656 56.287 0.248 0.000 0.931 144 K CB 0.024 32.590 32.500 0.111 0.000 0.714 144 K HN 0.218 nan 8.250 nan 0.000 0.440 145 E N 0.078 120.264 120.200 -0.022 0.000 2.110 145 E HA -0.209 4.140 4.350 -0.000 0.000 0.193 145 E C 1.811 178.315 176.600 -0.160 0.000 0.988 145 E CA 0.943 57.268 56.400 -0.126 0.000 0.804 145 E CB -0.284 29.386 29.700 -0.050 0.000 0.745 145 E HN 0.363 nan 8.360 nan 0.000 0.458 146 F N 0.845 120.660 119.950 -0.224 0.000 2.095 146 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 146 F C 1.983 177.529 175.800 -0.423 0.000 1.104 146 F CA 1.423 59.215 58.000 -0.347 0.000 1.232 146 F CB -0.327 38.384 39.000 -0.481 0.000 0.987 146 F HN -0.120 nan 8.300 nan 0.000 0.475 147 F N 0.421 120.254 119.950 -0.195 0.000 2.163 147 F HA -0.013 4.513 4.527 -0.000 0.000 0.297 147 F C 2.676 178.041 175.800 -0.725 0.000 1.094 147 F CA 1.590 59.441 58.000 -0.248 0.000 1.290 147 F CB -0.866 38.254 39.000 0.199 0.000 1.017 147 F HN -0.137 nan 8.300 nan 0.000 0.483 148 R N 0.290 120.113 120.500 -1.129 0.000 2.152 148 R HA -0.095 4.244 4.340 -0.000 0.000 0.232 148 R C 1.825 177.688 176.300 -0.729 0.000 1.117 148 R CA 1.164 56.246 56.100 -1.696 0.000 0.981 148 R CB 0.056 29.579 30.300 -1.294 0.000 0.870 148 R HN 0.030 nan 8.270 nan 0.000 0.451 149 R N -0.137 120.062 120.500 -0.501 0.000 2.308 149 R HA 0.142 4.482 4.340 -0.000 0.000 0.202 149 R C 0.620 176.744 176.300 -0.293 0.000 0.898 149 R CA 0.107 56.017 56.100 -0.317 0.000 1.046 149 R CB -0.014 30.135 30.300 -0.253 0.000 1.026 149 R HN 0.021 nan 8.270 nan 0.000 0.512 150 S N 1.539 117.001 115.700 -0.397 0.000 2.552 150 S HA 0.007 4.477 4.470 -0.000 0.000 0.289 150 S C 0.913 175.445 174.600 -0.113 0.000 1.304 150 S CA 0.238 58.244 58.200 -0.325 0.000 1.063 150 S CB 0.479 63.464 63.200 -0.358 0.000 0.848 150 S HN 0.053 nan 8.310 nan 0.000 0.499 151 K N 2.877 123.229 120.400 -0.080 0.000 2.402 151 K HA 0.167 4.486 4.320 -0.000 0.000 0.204 151 K C 0.199 176.785 176.600 -0.023 0.000 1.056 151 K CA -0.148 56.120 56.287 -0.032 0.000 1.069 151 K CB -0.055 32.423 32.500 -0.037 0.000 0.888 151 K HN 0.731 nan 8.250 nan 0.000 0.546 152 I N -1.395 119.156 120.570 -0.032 0.000 2.395 152 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 152 I C 1.339 177.396 176.117 -0.100 0.000 1.023 152 I CA -0.171 61.075 61.300 -0.090 0.000 1.350 152 I CB 1.475 39.375 38.000 -0.167 0.000 1.409 152 I HN 0.011 nan 8.210 nan 0.000 0.507 153 A N 5.652 128.418 122.820 -0.089 0.000 1.883 153 A HA -0.243 4.077 4.320 -0.000 0.000 0.222 153 A C 2.037 179.596 177.584 -0.043 0.000 1.339 153 A CA 3.254 55.260 52.037 -0.052 0.000 0.692 153 A CB -1.614 17.351 19.000 -0.059 0.000 0.845 153 A HN 0.836 nan 8.150 nan 0.000 0.467 154 V N -1.020 118.797 119.914 -0.161 0.000 2.252 154 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 154 V C 2.413 178.587 176.094 0.133 0.000 1.056 154 V CA 2.524 64.758 62.300 -0.110 0.000 1.022 154 V CB -1.163 30.482 31.823 -0.297 0.000 0.641 154 V HN 0.558 nan 8.190 nan 0.000 0.445 155 F N 0.426 120.499 119.950 0.205 0.000 2.186 155 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 155 F C 2.320 178.343 175.800 0.371 0.000 1.090 155 F CA 1.111 59.321 58.000 0.350 0.000 1.307 155 F CB -1.148 37.955 39.000 0.171 0.000 1.019 155 F HN 0.255 nan 8.300 nan 0.000 0.489 156 D N 0.722 121.344 120.400 0.370 0.000 2.117 156 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 156 D C 2.196 178.703 176.300 0.345 0.000 0.987 156 D CA 1.296 55.491 54.000 0.325 0.000 0.829 156 D CB -0.150 40.758 40.800 0.181 0.000 0.961 156 D HN 0.243 nan 8.370 nan 0.000 0.460 157 K N -0.570 119.992 120.400 0.270 0.000 2.057 157 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 157 K C 2.399 179.192 176.600 0.321 0.000 1.049 157 K CA 1.047 57.475 56.287 0.235 0.000 0.931 157 K CB -0.070 32.529 32.500 0.165 0.000 0.714 157 K HN 0.157 nan 8.250 nan 0.000 0.440 158 M N -0.396 119.457 119.600 0.422 0.000 2.117 158 M HA -0.212 4.267 4.480 -0.000 0.000 0.262 158 M C 2.095 178.676 176.300 0.468 0.000 1.065 158 M CA 1.659 57.272 55.300 0.522 0.000 1.114 158 M CB -0.482 32.431 32.600 0.522 0.000 1.361 158 M HN 0.426 nan 8.290 nan 0.000 0.408 159 W N 1.192 122.673 121.300 0.303 0.000 2.358 159 W HA -0.198 4.462 4.660 -0.000 0.000 0.303 159 W C 1.754 178.368 176.519 0.159 0.000 1.208 159 W CA 1.804 59.289 57.345 0.233 0.000 1.274 159 W CB -0.366 29.262 29.460 0.279 0.000 1.138 159 W HN 0.175 nan 8.180 nan 0.000 0.515 160 T N 0.538 115.151 114.554 0.099 0.000 2.699 160 T HA -0.340 4.010 4.350 -0.000 0.000 0.268 160 T C 1.310 175.934 174.700 -0.128 0.000 1.036 160 T CA 2.220 64.286 62.100 -0.056 0.000 1.147 160 T CB -0.967 67.952 68.868 0.085 0.000 0.862 160 T HN 0.395 nan 8.240 nan 0.000 0.446 161 Y N 1.652 121.881 120.300 -0.119 0.000 2.109 161 Y HA -0.048 4.502 4.550 -0.000 0.000 0.285 161 Y C 2.330 178.044 175.900 -0.309 0.000 1.131 161 Y CA 1.200 59.190 58.100 -0.183 0.000 1.121 161 Y CB -0.596 37.772 38.460 -0.153 0.000 0.987 161 Y HN 0.091 nan 8.280 nan 0.000 0.495 162 M N 0.866 119.995 119.600 -0.785 0.000 2.082 162 M HA -0.251 4.229 4.480 -0.000 0.000 0.258 162 M C 2.332 178.216 176.300 -0.693 0.000 1.069 162 M CA 2.493 57.238 55.300 -0.925 0.000 1.102 162 M CB -0.606 31.720 32.600 -0.458 0.000 1.336 162 M HN 0.394 nan 8.290 nan 0.000 0.404 163 R N -0.440 119.614 120.500 -0.743 0.000 2.152 163 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 163 R C 1.284 177.367 176.300 -0.363 0.000 1.117 163 R CA 1.737 57.449 56.100 -0.647 0.000 0.981 163 R CB -0.400 29.189 30.300 -1.185 0.000 0.870 163 R HN 0.144 nan 8.270 nan 0.000 0.451 164 S N -0.053 115.411 115.700 -0.393 0.000 2.539 164 S HA 0.353 4.822 4.470 -0.000 0.000 0.221 164 S C 0.341 174.777 174.600 -0.273 0.000 0.987 164 S CA -0.121 57.922 58.200 -0.261 0.000 0.929 164 S CB 0.996 64.079 63.200 -0.194 0.000 0.832 164 S HN 0.522 nan 8.310 nan 0.000 0.492 165 A N 2.004 124.552 122.820 -0.452 0.000 2.462 165 A HA 0.415 4.735 4.320 -0.000 0.000 0.243 165 A C 0.095 177.533 177.584 -0.243 0.000 1.076 165 A CA 0.218 51.995 52.037 -0.433 0.000 0.773 165 A CB 0.232 18.744 19.000 -0.813 0.000 1.010 165 A HN 0.410 nan 8.150 nan 0.000 0.493 166 E N 1.944 122.056 120.200 -0.147 0.000 2.275 166 E HA 0.428 4.778 4.350 -0.000 0.000 0.270 166 E C -2.269 174.293 176.600 -0.062 0.000 0.882 166 E CA -1.518 54.828 56.400 -0.091 0.000 0.758 166 E CB 1.511 31.173 29.700 -0.064 0.000 1.195 166 E HN 0.769 nan 8.360 nan 0.000 0.419 167 P HA 0.031 nan 4.420 nan 0.000 0.274 167 P C -0.100 177.147 177.300 -0.089 0.000 1.260 167 P CA -0.502 62.562 63.100 -0.060 0.000 0.793 167 P CB 0.734 32.404 31.700 -0.051 0.000 1.048 168 S N -0.562 115.099 115.700 -0.065 0.000 2.558 168 S HA 0.018 4.487 4.470 -0.000 0.000 0.293 168 S C 1.133 175.652 174.600 -0.136 0.000 1.292 168 S CA -0.241 57.920 58.200 -0.065 0.000 1.063 168 S CB -0.203 63.030 63.200 0.056 0.000 0.831 168 S HN 0.346 nan 8.310 nan 0.000 0.499 169 V N 3.270 122.993 119.914 -0.319 0.000 3.647 169 V HA 0.431 4.550 4.120 -0.000 0.000 0.279 169 V C 0.205 176.156 176.094 -0.237 0.000 1.314 169 V CA -0.182 61.959 62.300 -0.265 0.000 1.125 169 V CB -1.135 30.456 31.823 -0.387 0.000 0.907 169 V HN 0.616 nan 8.190 nan 0.000 0.434 170 F N 1.628 121.633 119.950 0.092 0.000 2.370 170 F HA 0.705 5.232 4.527 -0.000 0.000 0.324 170 F C 0.337 176.200 175.800 0.106 0.000 1.116 170 F CA -0.674 57.414 58.000 0.147 0.000 1.123 170 F CB 1.498 40.570 39.000 0.120 0.000 1.238 170 F HN 0.037 nan 8.300 nan 0.000 0.536 171 V N -0.095 120.025 119.914 0.343 0.000 3.001 171 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 171 V C 0.320 176.529 176.094 0.192 0.000 1.099 171 V CA -1.081 61.325 62.300 0.178 0.000 0.989 171 V CB 1.926 33.785 31.823 0.060 0.000 1.040 171 V HN 0.698 nan 8.190 nan 0.000 0.434 172 R N 1.729 122.303 120.500 0.125 0.000 2.119 172 R HA 0.197 4.537 4.340 -0.000 0.000 0.222 172 R C 0.845 177.230 176.300 0.143 0.000 1.088 172 R CA 1.761 57.934 56.100 0.122 0.000 0.984 172 R CB -0.397 29.950 30.300 0.079 0.000 0.884 172 R HN 1.126 nan 8.270 nan 0.000 0.447 173 T N -5.061 109.570 114.554 0.129 0.000 2.900 173 T HA 0.287 4.637 4.350 -0.000 0.000 0.303 173 T C 0.653 175.447 174.700 0.157 0.000 1.142 173 T CA -0.430 61.762 62.100 0.153 0.000 1.007 173 T CB 1.623 70.554 68.868 0.105 0.000 1.156 173 T HN -0.037 nan 8.240 nan 0.000 0.490 174 T N 1.559 116.248 114.554 0.225 0.000 2.665 174 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 174 T C 2.401 177.176 174.700 0.125 0.000 1.035 174 T CA 1.953 64.211 62.100 0.263 0.000 1.151 174 T CB -0.864 68.184 68.868 0.300 0.000 0.862 174 T HN 0.887 nan 8.240 nan 0.000 0.438 175 A N 1.173 124.056 122.820 0.105 0.000 1.940 175 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 175 A C 2.197 179.778 177.584 -0.006 0.000 1.176 175 A CA 2.104 54.178 52.037 0.061 0.000 0.631 175 A CB -0.657 18.380 19.000 0.062 0.000 0.814 175 A HN 0.644 nan 8.150 nan 0.000 0.446 176 E N -0.774 119.411 120.200 -0.026 0.000 2.106 176 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 176 E C 2.047 178.531 176.600 -0.194 0.000 0.984 176 E CA 0.942 57.295 56.400 -0.078 0.000 0.806 176 E CB -0.373 29.300 29.700 -0.045 0.000 0.750 176 E HN 0.536 nan 8.360 nan 0.000 0.458 177 G N 0.216 108.805 108.800 -0.351 0.000 2.402 177 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 177 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 177 G C 1.626 176.261 174.900 -0.442 0.000 1.162 177 G CA 0.760 45.380 45.100 -0.799 0.000 0.777 177 G HN 0.207 nan 8.290 nan 0.000 0.539 178 V N 1.580 121.372 119.914 -0.204 0.000 2.343 178 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 178 V C 3.321 179.414 176.094 -0.002 0.000 1.051 178 V CA 1.984 64.285 62.300 0.002 0.000 1.036 178 V CB -0.822 31.044 31.823 0.072 0.000 0.654 178 V HN 0.457 nan 8.190 nan 0.000 0.451 179 A N 0.007 122.804 122.820 -0.038 0.000 1.902 179 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 179 A C 2.391 179.945 177.584 -0.050 0.000 1.181 179 A CA 2.093 54.110 52.037 -0.032 0.000 0.623 179 A CB -0.578 18.398 19.000 -0.040 0.000 0.818 179 A HN 0.491 nan 8.150 nan 0.000 0.443 180 R N -0.476 119.955 120.500 -0.115 0.000 2.081 180 R HA -0.102 4.237 4.340 -0.000 0.000 0.235 180 R C 1.909 178.200 176.300 -0.015 0.000 1.131 180 R CA 1.756 57.743 56.100 -0.189 0.000 0.960 180 R CB -0.393 29.605 30.300 -0.504 0.000 0.856 180 R HN 0.312 nan 8.270 nan 0.000 0.436 181 V N 0.782 120.781 119.914 0.141 0.000 2.307 181 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 181 V C 2.340 178.508 176.094 0.122 0.000 1.045 181 V CA 1.976 64.420 62.300 0.240 0.000 1.024 181 V CB -0.492 31.470 31.823 0.231 0.000 0.651 181 V HN 0.376 nan 8.190 nan 0.000 0.449 182 R N 0.057 120.601 120.500 0.073 0.000 2.120 182 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 182 R C 2.096 178.416 176.300 0.033 0.000 1.123 182 R CA 1.236 57.364 56.100 0.048 0.000 0.975 182 R CB -0.182 30.137 30.300 0.032 0.000 0.866 182 R HN 0.506 nan 8.270 nan 0.000 0.446 183 K N -0.686 119.726 120.400 0.020 0.000 2.367 183 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 183 K C 1.088 177.696 176.600 0.013 0.000 1.027 183 K CA 0.181 56.472 56.287 0.007 0.000 1.075 183 K CB 0.801 33.291 32.500 -0.016 0.000 0.845 183 K HN -0.076 nan 8.250 nan 0.000 0.529 184 S N 1.227 116.949 115.700 0.036 0.000 2.631 184 S HA 0.074 4.544 4.470 -0.000 0.000 0.217 184 S C -0.183 174.454 174.600 0.061 0.000 0.958 184 S CA 0.033 58.264 58.200 0.051 0.000 0.920 184 S CB -0.100 63.160 63.200 0.100 0.000 0.776 184 S HN 0.232 nan 8.310 nan 0.000 0.517 185 K N 0.469 120.899 120.400 0.051 0.000 3.035 185 K HA -0.227 4.093 4.320 -0.000 0.000 0.262 185 K C 0.838 177.469 176.600 0.052 0.000 1.024 185 K CA 0.279 56.592 56.287 0.044 0.000 0.748 185 K CB -2.197 30.323 32.500 0.032 0.000 1.247 185 K HN 0.581 nan 8.250 nan 0.000 0.482 186 G N -0.262 108.580 108.800 0.070 0.000 2.176 186 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.253 186 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.253 186 G C 0.553 175.500 174.900 0.079 0.000 0.979 186 G CA 0.459 45.599 45.100 0.068 0.000 0.641 186 G HN 0.213 nan 8.290 nan 0.000 0.530 187 K N -0.673 119.787 120.400 0.100 0.000 2.417 187 K HA 0.314 4.633 4.320 -0.000 0.000 0.196 187 K C -0.228 176.489 176.600 0.194 0.000 1.023 187 K CA -0.130 56.225 56.287 0.113 0.000 1.122 187 K CB 0.238 32.792 32.500 0.089 0.000 0.850 187 K HN 0.594 nan 8.250 nan 0.000 0.521 188 Y N -0.019 120.319 120.300 0.063 0.000 2.401 188 Y HA 0.464 5.014 4.550 -0.000 0.000 0.330 188 Y C -1.575 174.397 175.900 0.121 0.000 1.071 188 Y CA -1.269 56.885 58.100 0.089 0.000 1.049 188 Y CB 1.506 40.000 38.460 0.056 0.000 1.239 188 Y HN -0.025 nan 8.280 nan 0.000 0.437 189 A N 5.032 127.612 122.820 -0.400 0.000 2.350 189 A HA 0.657 4.976 4.320 -0.000 0.000 0.324 189 A C -2.400 174.962 177.584 -0.370 0.000 1.118 189 A CA -0.565 51.342 52.037 -0.217 0.000 0.783 189 A CB 0.859 19.798 19.000 -0.102 0.000 1.236 189 A HN 0.681 nan 8.150 nan 0.000 0.457 190 Y N 1.843 122.016 120.300 -0.211 0.000 2.352 190 Y HA 0.613 5.163 4.550 -0.000 0.000 0.339 190 Y C -0.986 174.919 175.900 0.010 0.000 0.992 190 Y CA -1.295 56.758 58.100 -0.079 0.000 1.100 190 Y CB 1.397 39.938 38.460 0.135 0.000 1.192 190 Y HN 0.554 nan 8.280 nan 0.000 0.458 191 L N 8.122 129.131 121.223 -0.357 0.000 2.257 191 L HA 0.555 4.894 4.340 -0.000 0.000 0.290 191 L C -0.684 175.846 176.870 -0.566 0.000 1.044 191 L CA -0.439 54.225 54.840 -0.294 0.000 0.810 191 L CB 0.519 42.554 42.059 -0.039 0.000 1.193 191 L HN 0.651 nan 8.230 nan 0.000 0.425 192 L N -0.080 120.905 121.223 -0.398 0.000 2.491 192 L HA 0.630 4.970 4.340 -0.000 0.000 0.254 192 L C -0.823 175.969 176.870 -0.129 0.000 1.048 192 L CA -1.099 53.555 54.840 -0.309 0.000 0.855 192 L CB 1.891 43.769 42.059 -0.301 0.000 1.466 192 L HN 0.352 nan 8.230 nan 0.000 0.409 193 E N 0.715 120.873 120.200 -0.069 0.000 2.413 193 E HA 0.049 4.399 4.350 -0.000 0.000 0.263 193 E C 0.950 177.562 176.600 0.020 0.000 1.015 193 E CA 0.470 56.841 56.400 -0.048 0.000 0.916 193 E CB 1.229 30.925 29.700 -0.005 0.000 0.947 193 E HN 0.774 nan 8.360 nan 0.000 0.440 194 S N 1.905 117.592 115.700 -0.021 0.000 2.392 194 S HA -0.295 4.174 4.470 -0.000 0.000 0.232 194 S C 1.991 176.673 174.600 0.136 0.000 1.041 194 S CA 1.983 60.202 58.200 0.030 0.000 1.026 194 S CB -1.003 62.181 63.200 -0.027 0.000 0.845 194 S HN 0.754 nan 8.310 nan 0.000 0.465 195 T N 0.572 115.221 114.554 0.158 0.000 2.635 195 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 195 T C 1.875 176.915 174.700 0.568 0.000 1.040 195 T CA 1.620 63.931 62.100 0.352 0.000 1.156 195 T CB -0.557 68.563 68.868 0.420 0.000 0.863 195 T HN 0.226 nan 8.240 nan 0.000 0.430 196 M N 1.734 121.589 119.600 0.425 0.000 2.132 196 M HA 0.058 4.537 4.480 -0.000 0.000 0.263 196 M C 2.355 178.856 176.300 0.336 0.000 1.065 196 M CA 1.000 56.529 55.300 0.382 0.000 1.122 196 M CB -1.656 31.130 32.600 0.310 0.000 1.365 196 M HN 0.310 nan 8.290 nan 0.000 0.411 197 N N 0.981 119.835 118.700 0.257 0.000 2.043 197 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 197 N C 1.540 177.184 175.510 0.224 0.000 1.037 197 N CA 1.628 54.799 53.050 0.202 0.000 0.851 197 N CB -0.114 38.454 38.487 0.135 0.000 1.027 197 N HN 0.438 nan 8.380 nan 0.000 0.422 198 E N -1.116 119.257 120.200 0.288 0.000 2.118 198 E HA -0.224 4.125 4.350 -0.000 0.000 0.195 198 E C 1.750 178.566 176.600 0.360 0.000 0.992 198 E CA 1.045 57.651 56.400 0.344 0.000 0.804 198 E CB -0.251 29.697 29.700 0.414 0.000 0.741 198 E HN 0.484 nan 8.360 nan 0.000 0.458 199 Y N 1.371 121.796 120.300 0.208 0.000 2.133 199 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 199 Y C 1.967 177.820 175.900 -0.077 0.000 1.134 199 Y CA 1.295 59.289 58.100 -0.177 0.000 1.133 199 Y CB -0.133 38.006 38.460 -0.536 0.000 0.987 199 Y HN -0.052 nan 8.280 nan 0.000 0.502 200 I N 1.045 121.555 120.570 -0.100 0.000 2.361 200 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 200 I C 2.371 178.419 176.117 -0.115 0.000 1.133 200 I CA 1.716 62.913 61.300 -0.172 0.000 1.413 200 I CB -1.416 36.615 38.000 0.053 0.000 1.073 200 I HN 0.451 nan 8.210 nan 0.000 0.424 201 E N 0.586 120.782 120.200 -0.008 0.000 2.265 201 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 201 E C 1.233 177.833 176.600 0.000 0.000 0.996 201 E CA 0.814 57.231 56.400 0.029 0.000 0.832 201 E CB 0.267 30.023 29.700 0.093 0.000 0.756 201 E HN 0.420 nan 8.360 nan 0.000 0.491 202 Q N 0.350 120.113 119.800 -0.062 0.000 2.204 202 Q HA 0.133 4.473 4.340 -0.000 0.000 0.209 202 Q C -0.443 175.459 176.000 -0.162 0.000 0.861 202 Q CA 0.127 55.894 55.803 -0.059 0.000 0.971 202 Q CB 0.722 29.462 28.738 0.002 0.000 1.095 202 Q HN 0.022 nan 8.270 nan 0.000 0.486 203 R N 0.642 121.014 120.500 -0.213 0.000 2.514 203 R HA 0.411 4.750 4.340 -0.000 0.000 0.301 203 R C -0.011 176.228 176.300 -0.101 0.000 0.962 203 R CA -0.683 55.289 56.100 -0.213 0.000 0.882 203 R CB 1.321 31.418 30.300 -0.337 0.000 1.143 203 R HN -0.046 nan 8.270 nan 0.000 0.452 204 K N 2.866 123.227 120.400 -0.066 0.000 2.414 204 K HA 0.061 4.380 4.320 -0.000 0.000 0.272 204 K C -1.320 175.264 176.600 -0.026 0.000 0.993 204 K CA -0.850 55.418 56.287 -0.032 0.000 0.964 204 K CB 0.455 32.944 32.500 -0.018 0.000 0.925 204 K HN 0.330 nan 8.250 nan 0.000 0.487 205 P HA 0.050 nan 4.420 nan 0.000 0.258 205 P C -0.761 176.539 177.300 -0.001 0.000 1.403 205 P CA -0.025 63.073 63.100 -0.003 0.000 0.826 205 P CB -0.503 31.199 31.700 0.004 0.000 1.414 206 c N 1.167 119.763 118.600 -0.008 0.000 4.028 206 c HA -0.124 4.446 4.570 -0.000 0.000 0.300 206 c C 1.139 175.236 174.090 0.012 0.000 1.399 206 c CA 0.959 57.288 56.329 -0.000 0.000 2.051 206 c CB -3.114 39.398 42.510 0.004 0.000 1.318 206 c HN 0.526 nan 8.230 nan 0.000 0.696 207 D N -0.556 119.853 120.400 0.016 0.000 2.431 207 D HA 0.155 4.795 4.640 -0.000 0.000 0.213 207 D C 0.559 176.880 176.300 0.036 0.000 1.130 207 D CA 0.752 54.767 54.000 0.025 0.000 0.834 207 D CB 0.077 40.891 40.800 0.024 0.000 0.985 207 D HN 0.703 nan 8.370 nan 0.000 0.504 208 T N -1.724 112.853 114.554 0.039 0.000 2.930 208 T HA 0.731 5.081 4.350 -0.000 0.000 0.290 208 T C -0.029 174.703 174.700 0.054 0.000 1.052 208 T CA -0.976 61.157 62.100 0.055 0.000 1.017 208 T CB 2.332 71.243 68.868 0.072 0.000 1.137 208 T HN 0.246 nan 8.240 nan 0.000 0.511 209 M N -0.024 119.612 119.600 0.060 0.000 2.471 209 M HA 0.576 5.055 4.480 -0.000 0.000 0.284 209 M C -1.497 174.840 176.300 0.061 0.000 1.203 209 M CA -1.008 54.327 55.300 0.058 0.000 0.915 209 M CB 2.346 34.973 32.600 0.046 0.000 1.734 209 M HN 0.711 nan 8.290 nan 0.000 0.485 210 K N 2.751 123.190 120.400 0.064 0.000 2.258 210 K HA 0.641 4.961 4.320 -0.000 0.000 0.284 210 K C -1.157 175.466 176.600 0.037 0.000 1.051 210 K CA -0.605 55.715 56.287 0.056 0.000 0.923 210 K CB 1.077 33.618 32.500 0.069 0.000 1.046 210 K HN 0.702 nan 8.250 nan 0.000 0.474 211 V N 0.618 120.546 119.914 0.024 0.000 2.823 211 V HA 0.886 5.005 4.120 -0.000 0.000 0.312 211 V C 0.139 176.238 176.094 0.009 0.000 1.072 211 V CA -0.015 62.294 62.300 0.015 0.000 0.937 211 V CB 0.784 32.613 31.823 0.010 0.000 1.013 211 V HN 1.094 nan 8.190 nan 0.000 0.430 212 G N 1.806 110.611 108.800 0.008 0.000 2.829 212 G HA2 0.356 4.316 3.960 -0.000 0.000 0.628 212 G HA3 0.356 4.316 3.960 -0.000 0.000 0.628 212 G C 0.164 175.068 174.900 0.006 0.000 1.412 212 G CA -0.085 45.020 45.100 0.009 0.000 0.864 212 G HN 2.074 nan 8.290 nan 0.000 0.544 213 G N -0.379 108.426 108.800 0.009 0.000 2.528 213 G HA2 0.532 4.492 3.960 -0.000 0.000 0.289 213 G HA3 0.532 4.492 3.960 -0.000 0.000 0.289 213 G C 0.169 175.061 174.900 -0.013 0.000 1.192 213 G CA -0.188 44.911 45.100 -0.002 0.000 0.921 213 G HN 0.844 nan 8.290 nan 0.000 0.512 214 N N -0.755 117.921 118.700 -0.039 0.000 2.479 214 N HA 0.075 4.815 4.740 -0.000 0.000 0.257 214 N C 1.140 176.602 175.510 -0.080 0.000 1.232 214 N CA -0.567 52.433 53.050 -0.083 0.000 0.920 214 N CB 1.429 39.847 38.487 -0.115 0.000 1.105 214 N HN 0.142 nan 8.380 nan 0.000 0.444 215 L N 0.497 121.621 121.223 -0.165 0.000 2.240 215 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 215 L C 0.651 177.400 176.870 -0.202 0.000 1.106 215 L CA 1.289 56.028 54.840 -0.169 0.000 0.793 215 L CB -0.618 41.149 42.059 -0.488 0.000 0.927 215 L HN 0.679 nan 8.230 nan 0.000 0.446 216 D N -3.805 116.403 120.400 -0.319 0.000 2.752 216 D HA 0.387 5.027 4.640 -0.000 0.000 0.313 216 D C -0.894 175.277 176.300 -0.214 0.000 1.225 216 D CA -0.707 53.142 54.000 -0.250 0.000 0.976 216 D CB 1.148 41.700 40.800 -0.414 0.000 1.443 216 D HN -0.252 nan 8.370 nan 0.000 0.515 217 S N -0.853 114.744 115.700 -0.171 0.000 2.733 217 S HA 0.634 5.104 4.470 -0.000 0.000 0.294 217 S C -0.532 173.960 174.600 -0.181 0.000 1.149 217 S CA -0.934 57.165 58.200 -0.167 0.000 1.034 217 S CB 1.145 64.274 63.200 -0.117 0.000 1.015 217 S HN 0.630 nan 8.310 nan 0.000 0.486 218 K N 1.079 121.340 120.400 -0.233 0.000 2.308 218 K HA 0.897 5.216 4.320 -0.000 0.000 0.268 218 K C -0.386 176.018 176.600 -0.327 0.000 0.992 218 K CA -1.282 54.855 56.287 -0.250 0.000 0.836 218 K CB 0.868 33.218 32.500 -0.251 0.000 1.507 218 K HN 0.600 nan 8.250 nan 0.000 0.394 219 G N -0.507 108.075 108.800 -0.365 0.000 2.649 219 G HA2 0.537 4.497 3.960 -0.000 0.000 0.290 219 G HA3 0.537 4.497 3.960 -0.000 0.000 0.290 219 G C -2.030 172.598 174.900 -0.454 0.000 1.426 219 G CA -0.650 44.165 45.100 -0.476 0.000 0.794 219 G HN 0.290 nan 8.290 nan 0.000 0.483 220 Y N -0.457 119.526 120.300 -0.527 0.000 2.352 220 Y HA 0.733 5.283 4.550 -0.000 0.000 0.326 220 Y C 0.889 176.431 175.900 -0.596 0.000 1.166 220 Y CA -0.875 56.855 58.100 -0.617 0.000 1.182 220 Y CB 2.076 39.973 38.460 -0.937 0.000 1.216 220 Y HN 0.757 nan 8.280 nan 0.000 0.474 221 G N 1.676 110.503 108.800 0.045 0.000 2.619 221 G HA2 0.627 4.587 3.960 -0.000 0.000 0.296 221 G HA3 0.627 4.587 3.960 -0.000 0.000 0.296 221 G C -1.473 173.817 174.900 0.651 0.000 1.334 221 G CA -0.957 44.360 45.100 0.362 0.000 0.934 221 G HN 0.542 nan 8.290 nan 0.000 0.476 222 I N 1.382 122.276 120.570 0.540 0.000 2.416 222 I HA 0.434 4.603 4.170 -0.000 0.000 0.288 222 I C 0.772 176.988 176.117 0.166 0.000 1.051 222 I CA -0.277 61.207 61.300 0.306 0.000 1.375 222 I CB 1.467 39.566 38.000 0.165 0.000 1.407 222 I HN 0.511 nan 8.210 nan 0.000 0.516 223 A N 5.094 127.909 122.820 -0.008 0.000 2.324 223 A HA 0.840 5.160 4.320 -0.000 0.000 0.330 223 A C -0.081 177.365 177.584 -0.230 0.000 1.165 223 A CA -0.389 51.466 52.037 -0.304 0.000 0.813 223 A CB 1.081 19.714 19.000 -0.611 0.000 1.197 223 A HN 0.727 nan 8.150 nan 0.000 0.484 224 T N -0.332 114.066 114.554 -0.259 0.000 2.896 224 T HA 0.733 5.082 4.350 -0.000 0.000 0.297 224 T C -3.200 171.364 174.700 -0.228 0.000 1.108 224 T CA -2.084 59.896 62.100 -0.199 0.000 1.004 224 T CB 1.479 70.263 68.868 -0.140 0.000 1.159 224 T HN 0.296 nan 8.240 nan 0.000 0.499 225 P HA 0.225 nan 4.420 nan 0.000 0.269 225 P C -0.337 176.861 177.300 -0.170 0.000 1.209 225 P CA -0.444 62.538 63.100 -0.196 0.000 0.776 225 P CB 0.371 31.976 31.700 -0.159 0.000 0.876 226 K N 1.880 122.175 120.400 -0.175 0.000 2.484 226 K HA 0.206 4.526 4.320 -0.000 0.000 0.280 226 K C 1.191 177.731 176.600 -0.100 0.000 1.013 226 K CA 1.281 57.488 56.287 -0.134 0.000 1.029 226 K CB -0.538 31.884 32.500 -0.130 0.000 0.902 226 K HN 0.809 nan 8.250 nan 0.000 0.481 227 G N 1.864 110.617 108.800 -0.078 0.000 2.136 227 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 227 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 227 G C 0.069 174.931 174.900 -0.063 0.000 0.989 227 G CA 0.422 45.485 45.100 -0.061 0.000 0.682 227 G HN 0.623 nan 8.290 nan 0.000 0.522 228 S N -0.059 115.595 115.700 -0.076 0.000 2.580 228 S HA 0.538 5.008 4.470 -0.000 0.000 0.274 228 S C 1.852 176.416 174.600 -0.060 0.000 1.329 228 S CA 0.811 58.964 58.200 -0.078 0.000 1.036 228 S CB 0.987 64.126 63.200 -0.100 0.000 0.919 228 S HN 1.414 nan 8.310 nan 0.000 0.515 229 S N 4.390 120.056 115.700 -0.057 0.000 2.561 229 S HA 0.089 4.559 4.470 -0.000 0.000 0.225 229 S C 1.452 176.031 174.600 -0.034 0.000 0.977 229 S CA 0.168 58.345 58.200 -0.039 0.000 0.926 229 S CB -0.411 62.769 63.200 -0.034 0.000 0.769 229 S HN 0.719 nan 8.310 nan 0.000 0.533 230 L N 0.964 122.152 121.223 -0.058 0.000 2.375 230 L HA 0.240 4.580 4.340 -0.000 0.000 0.215 230 L C 2.791 179.653 176.870 -0.014 0.000 1.108 230 L CA 0.504 55.316 54.840 -0.047 0.000 0.830 230 L CB -0.972 41.007 42.059 -0.133 0.000 0.959 230 L HN 0.476 nan 8.230 nan 0.000 0.457 231 G N 0.996 109.779 108.800 -0.030 0.000 2.553 231 G HA2 -0.429 3.530 3.960 -0.000 0.000 0.218 231 G HA3 -0.429 3.530 3.960 -0.000 0.000 0.218 231 G C 1.291 176.197 174.900 0.012 0.000 1.195 231 G CA 1.565 46.656 45.100 -0.015 0.000 0.779 231 G HN 0.403 nan 8.290 nan 0.000 0.577 232 N N 1.010 119.717 118.700 0.011 0.000 2.043 232 N HA -0.033 4.707 4.740 -0.000 0.000 0.193 232 N C 2.424 177.954 175.510 0.034 0.000 1.037 232 N CA 2.218 55.280 53.050 0.021 0.000 0.851 232 N CB -0.475 38.022 38.487 0.016 0.000 1.027 232 N HN 0.300 nan 8.380 nan 0.000 0.422 233 A N -0.067 122.780 122.820 0.044 0.000 1.902 233 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 233 A C 2.461 180.086 177.584 0.070 0.000 1.181 233 A CA 1.642 53.716 52.037 0.062 0.000 0.623 233 A CB -0.981 18.072 19.000 0.088 0.000 0.818 233 A HN 0.206 nan 8.150 nan 0.000 0.443 234 V N 0.886 120.849 119.914 0.081 0.000 2.332 234 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 234 V C 2.462 178.592 176.094 0.060 0.000 1.055 234 V CA 2.439 64.788 62.300 0.082 0.000 1.038 234 V CB -1.125 30.747 31.823 0.082 0.000 0.651 234 V HN 0.778 nan 8.190 nan 0.000 0.450 235 N N 0.235 118.969 118.700 0.057 0.000 2.069 235 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 235 N C 1.658 177.193 175.510 0.041 0.000 1.031 235 N CA 1.688 54.772 53.050 0.058 0.000 0.852 235 N CB -0.299 38.219 38.487 0.051 0.000 1.018 235 N HN 0.453 nan 8.380 nan 0.000 0.423 236 L N -0.413 120.828 121.223 0.031 0.000 2.141 236 L HA -0.045 4.294 4.340 -0.000 0.000 0.209 236 L C 2.417 179.283 176.870 -0.005 0.000 1.094 236 L CA 1.025 55.875 54.840 0.016 0.000 0.763 236 L CB -0.621 41.450 42.059 0.020 0.000 0.908 236 L HN 0.249 nan 8.230 nan 0.000 0.437 237 A N -0.083 122.733 122.820 -0.006 0.000 1.873 237 A HA -0.134 4.185 4.320 -0.000 0.000 0.215 237 A C 2.352 179.887 177.584 -0.082 0.000 1.186 237 A CA 1.632 53.629 52.037 -0.065 0.000 0.616 237 A CB -0.775 18.207 19.000 -0.029 0.000 0.823 237 A HN 0.165 nan 8.150 nan 0.000 0.442 238 V N 0.296 120.202 119.914 -0.013 0.000 2.287 238 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 238 V C 2.594 178.701 176.094 0.020 0.000 1.053 238 V CA 2.069 64.384 62.300 0.025 0.000 1.027 238 V CB -0.825 31.061 31.823 0.105 0.000 0.646 238 V HN 0.569 nan 8.190 nan 0.000 0.447 239 L N -0.224 121.008 121.223 0.016 0.000 2.017 239 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 239 L C 2.612 179.472 176.870 -0.017 0.000 1.073 239 L CA 1.951 56.797 54.840 0.010 0.000 0.745 239 L CB -0.664 41.401 42.059 0.010 0.000 0.894 239 L HN 0.309 nan 8.230 nan 0.000 0.432 240 K N 0.978 121.350 120.400 -0.047 0.000 2.009 240 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 240 K C 1.968 178.509 176.600 -0.099 0.000 1.049 240 K CA 1.689 57.930 56.287 -0.077 0.000 0.929 240 K CB -0.468 31.959 32.500 -0.122 0.000 0.714 240 K HN 0.164 nan 8.250 nan 0.000 0.440 241 L N 0.619 121.759 121.223 -0.138 0.000 2.083 241 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 241 L C 2.310 179.159 176.870 -0.035 0.000 1.083 241 L CA 1.421 56.189 54.840 -0.120 0.000 0.752 241 L CB -0.645 41.327 42.059 -0.146 0.000 0.899 241 L HN 0.365 nan 8.230 nan 0.000 0.433 242 N N 0.499 119.198 118.700 -0.002 0.000 2.142 242 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 242 N C 1.731 177.250 175.510 0.015 0.000 1.023 242 N CA 1.407 54.476 53.050 0.031 0.000 0.852 242 N CB 0.053 38.570 38.487 0.051 0.000 0.998 242 N HN 0.261 nan 8.380 nan 0.000 0.424 243 E N -0.779 119.422 120.200 0.002 0.000 2.204 243 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 243 E C 1.293 177.893 176.600 -0.000 0.000 0.990 243 E CA 0.701 57.101 56.400 0.000 0.000 0.821 243 E CB 0.065 29.762 29.700 -0.004 0.000 0.750 243 E HN 0.428 nan 8.360 nan 0.000 0.477 244 Q N -0.999 118.797 119.800 -0.007 0.000 2.451 244 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 244 Q C 1.349 177.354 176.000 0.009 0.000 0.947 244 Q CA 0.883 56.686 55.803 -0.001 0.000 0.937 244 Q CB 1.067 29.800 28.738 -0.009 0.000 1.025 244 Q HN 0.420 nan 8.270 nan 0.000 0.511 245 G N 0.891 109.699 108.800 0.014 0.000 2.175 245 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.244 245 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.244 245 G C 0.716 175.637 174.900 0.035 0.000 0.982 245 G CA 0.466 45.582 45.100 0.026 0.000 0.641 245 G HN 0.382 nan 8.290 nan 0.000 0.527 246 L N 0.793 122.030 121.223 0.023 0.000 2.042 246 L HA 0.133 4.473 4.340 -0.000 0.000 0.210 246 L C 2.741 179.636 176.870 0.041 0.000 1.076 246 L CA 2.679 57.532 54.840 0.021 0.000 0.749 246 L CB -0.433 41.621 42.059 -0.008 0.000 0.893 246 L HN 0.414 nan 8.230 nan 0.000 0.432 247 L N -0.698 120.565 121.223 0.066 0.000 2.046 247 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 247 L C 2.280 179.261 176.870 0.185 0.000 1.077 247 L CA 1.480 56.409 54.840 0.148 0.000 0.747 247 L CB -1.025 41.153 42.059 0.198 0.000 0.896 247 L HN 0.329 nan 8.230 nan 0.000 0.432 248 D N 0.058 120.530 120.400 0.121 0.000 2.144 248 D HA -0.174 4.465 4.640 -0.000 0.000 0.200 248 D C 2.130 178.505 176.300 0.125 0.000 0.978 248 D CA 1.026 55.090 54.000 0.107 0.000 0.833 248 D CB -0.015 40.825 40.800 0.067 0.000 0.961 248 D HN 0.257 nan 8.370 nan 0.000 0.470 249 K N 0.294 120.757 120.400 0.105 0.000 2.097 249 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 249 K C 2.030 178.715 176.600 0.142 0.000 1.050 249 K CA 0.422 56.768 56.287 0.099 0.000 0.938 249 K CB 0.009 32.547 32.500 0.063 0.000 0.718 249 K HN -0.019 nan 8.250 nan 0.000 0.442 250 L N 1.667 122.992 121.223 0.170 0.000 2.093 250 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 250 L C 2.308 179.510 176.870 0.554 0.000 1.085 250 L CA 1.658 56.658 54.840 0.267 0.000 0.755 250 L CB -0.566 41.479 42.059 -0.023 0.000 0.904 250 L HN 0.121 nan 8.230 nan 0.000 0.435 251 K N -0.807 119.877 120.400 0.474 0.000 2.097 251 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 251 K C 1.835 178.641 176.600 0.343 0.000 1.050 251 K CA 1.105 57.570 56.287 0.296 0.000 0.938 251 K CB 0.077 32.499 32.500 -0.129 0.000 0.718 251 K HN 0.326 nan 8.250 nan 0.000 0.442 252 N N 1.333 120.207 118.700 0.290 0.000 2.188 252 N HA -0.178 4.561 4.740 -0.000 0.000 0.184 252 N C 1.600 177.254 175.510 0.240 0.000 1.018 252 N CA 1.023 54.266 53.050 0.321 0.000 0.858 252 N CB -0.115 38.511 38.487 0.233 0.000 0.989 252 N HN 0.300 nan 8.380 nan 0.000 0.426 253 K N 0.107 120.598 120.400 0.151 0.000 2.002 253 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 253 K C 1.518 178.006 176.600 -0.186 0.000 1.048 253 K CA 1.327 57.559 56.287 -0.090 0.000 0.930 253 K CB -0.161 32.191 32.500 -0.248 0.000 0.714 253 K HN 0.163 nan 8.250 nan 0.000 0.438 254 W N -0.914 120.555 121.300 0.281 0.000 2.863 254 W HA 0.071 4.731 4.660 -0.000 0.000 0.258 254 W C 1.890 178.459 176.519 0.082 0.000 1.298 254 W CA -0.536 56.917 57.345 0.180 0.000 1.451 254 W CB 0.084 29.641 29.460 0.162 0.000 1.107 254 W HN 0.206 nan 8.180 nan 0.000 0.641 255 W N -2.033 119.277 121.300 0.017 0.000 2.726 255 W HA -0.038 4.622 4.660 -0.000 0.000 0.285 255 W C 1.513 177.766 176.519 -0.444 0.000 1.110 255 W CA 0.842 58.010 57.345 -0.296 0.000 1.579 255 W CB -0.715 28.247 29.460 -0.830 0.000 1.118 255 W HN -0.122 nan 8.180 nan 0.000 0.556 256 Y N 0.200 120.720 120.300 0.366 0.000 2.464 256 Y HA 0.017 4.566 4.550 -0.000 0.000 0.288 256 Y C 1.997 177.964 175.900 0.111 0.000 1.133 256 Y CA 0.260 58.480 58.100 0.199 0.000 1.223 256 Y CB -1.134 37.427 38.460 0.169 0.000 1.187 256 Y HN -0.226 nan 8.280 nan 0.000 0.539 257 D N 0.820 121.340 120.400 0.201 0.000 2.221 257 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 257 D C 0.921 177.245 176.300 0.041 0.000 0.982 257 D CA 1.420 55.473 54.000 0.089 0.000 0.857 257 D CB -0.156 40.654 40.800 0.018 0.000 0.934 257 D HN 0.348 nan 8.370 nan 0.000 0.475 258 K N 0.246 120.667 120.400 0.034 0.000 2.440 258 K HA 0.259 4.579 4.320 -0.000 0.000 0.206 258 K C 0.788 177.409 176.600 0.034 0.000 1.025 258 K CA -0.307 55.989 56.287 0.015 0.000 1.135 258 K CB 1.266 33.762 32.500 -0.006 0.000 0.856 258 K HN -0.056 nan 8.250 nan 0.000 0.502 259 G N 1.176 110.015 108.800 0.065 0.000 2.491 259 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.238 259 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.238 259 G C 0.031 174.946 174.900 0.025 0.000 1.277 259 G CA -0.178 44.954 45.100 0.053 0.000 0.851 259 G HN 0.299 nan 8.290 nan 0.000 0.573 260 E N -0.025 120.171 120.200 -0.007 0.000 2.538 260 E HA 0.150 4.500 4.350 -0.000 0.000 0.207 260 E C 0.150 176.750 176.600 0.001 0.000 1.002 260 E CA -0.329 56.066 56.400 -0.007 0.000 0.952 260 E CB 0.516 30.199 29.700 -0.028 0.000 1.031 260 E HN 0.412 nan 8.360 nan 0.000 0.476 261 c N 0.000 118.608 118.600 0.013 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.340 56.329 0.019 0.000 1.963 261 c CB 0.000 42.521 42.510 0.018 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568