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 3l72_1_A DATA FIRST_RESID 1 DATA SEQUENCE AATYAQTLQN IPETNVTTLD NGLRVASEES SQPTCTVGVW IGAGSRYENE DATA SEQUENCE KNNGAGYFVE HLAFKGTKKR PCAAFEKEVE SMGAHFNGYT SREQTAFYIK DATA SEQUENCE ALSKDMPKVV ELLADVVQNC ALEESQIEKE RGVILQELKE MDNDMTNVTF DATA SEQUENCE DYLHATAFQG TALARTVEGT TENIKHLTRA DLASYIDTHF KAPRMVLAAA DATA SEQUENCE GGISHKELVD AARQHFSGVS FTYKEDAVPI LPRCRFTGSE IRARDDALPV DATA SEQUENCE AHVALAVEGP GWADPDNVVL HVANAIIGRY DRTFGGGKHL SSRLAALAVE DATA SEQUENCE HKLCHSFQTF NTSYSDTGLF GFHFVADPLS IDDMMFCAQG EWMRLCTSTT DATA SEQUENCE ESEVKRAKNH LRSAMVAQLD GTTPVCETIG SHLLNYGRRI SLEEWDSRIS DATA SEQUENCE AVDARMVRDV CSKYIYDKCP ALAAVGPIEQ LLDYNRIRSG MYWI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.021 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 A N 0.873 123.705 122.820 0.019 0.000 2.591 2 A HA 0.463 4.783 4.320 -0.000 0.000 0.244 2 A C 0.926 178.531 177.584 0.035 0.000 1.031 2 A CA 1.338 53.387 52.037 0.020 0.000 0.767 2 A CB -1.029 17.979 19.000 0.014 0.000 0.942 2 A HN 2.226 nan 8.150 nan 0.000 0.514 3 T N 0.594 115.173 114.554 0.041 0.000 2.881 3 T HA 0.346 4.696 4.350 -0.000 0.000 0.278 3 T C 0.918 175.679 174.700 0.103 0.000 0.982 3 T CA 0.297 62.442 62.100 0.075 0.000 0.989 3 T CB 0.391 69.305 68.868 0.076 0.000 1.058 3 T HN 0.669 nan 8.240 nan 0.000 0.529 4 Y N 1.633 121.939 120.300 0.010 0.000 2.097 4 Y HA -0.056 4.494 4.550 -0.000 0.000 0.282 4 Y C 2.743 178.651 175.900 0.013 0.000 1.152 4 Y CA 2.223 60.331 58.100 0.012 0.000 1.136 4 Y CB -1.206 37.263 38.460 0.015 0.000 0.975 4 Y HN 0.828 nan 8.280 nan 0.000 0.498 5 A N 0.169 123.029 122.820 0.066 0.000 1.969 5 A HA -0.394 3.926 4.320 -0.000 0.000 0.223 5 A C 2.046 179.565 177.584 -0.107 0.000 1.218 5 A CA 2.736 54.753 52.037 -0.034 0.000 0.667 5 A CB -0.854 18.172 19.000 0.043 0.000 0.826 5 A HN 0.758 nan 8.150 nan 0.000 0.472 6 Q N -1.852 117.905 119.800 -0.071 0.000 2.200 6 Q HA -0.040 4.300 4.340 -0.000 0.000 0.197 6 Q C 2.268 178.212 176.000 -0.093 0.000 0.953 6 Q CA 1.294 57.057 55.803 -0.068 0.000 0.851 6 Q CB -0.321 28.399 28.738 -0.030 0.000 0.938 6 Q HN 0.858 nan 8.270 nan 0.000 0.488 7 T N 0.294 114.796 114.554 -0.087 0.000 2.792 7 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 7 T C 1.734 176.356 174.700 -0.129 0.000 1.059 7 T CA 1.031 63.082 62.100 -0.081 0.000 1.136 7 T CB -0.378 68.464 68.868 -0.043 0.000 0.846 7 T HN 0.150 nan 8.240 nan 0.000 0.489 8 L N -0.023 121.067 121.223 -0.223 0.000 2.291 8 L HA -0.022 4.317 4.340 -0.000 0.000 0.214 8 L C 2.979 179.766 176.870 -0.138 0.000 1.120 8 L CA 1.238 55.939 54.840 -0.232 0.000 0.799 8 L CB -0.425 41.420 42.059 -0.356 0.000 0.925 8 L HN 0.386 nan 8.230 nan 0.000 0.446 9 Q N -0.832 118.902 119.800 -0.111 0.000 2.304 9 Q HA -0.034 4.306 4.340 -0.000 0.000 0.204 9 Q C 1.481 177.443 176.000 -0.063 0.000 0.936 9 Q CA 0.494 56.249 55.803 -0.079 0.000 0.878 9 Q CB 0.121 28.820 28.738 -0.065 0.000 0.983 9 Q HN 0.285 nan 8.270 nan 0.000 0.516 10 N N 0.510 119.175 118.700 -0.057 0.000 2.635 10 N HA 0.001 4.741 4.740 -0.000 0.000 0.191 10 N C -0.495 174.988 175.510 -0.044 0.000 1.155 10 N CA 0.421 53.445 53.050 -0.044 0.000 0.927 10 N CB 0.068 38.534 38.487 -0.035 0.000 0.976 10 N HN 0.187 nan 8.380 nan 0.000 0.448 11 I N 2.402 122.940 120.570 -0.054 0.000 2.452 11 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 11 I C -1.736 174.350 176.117 -0.052 0.000 1.079 11 I CA -1.839 59.430 61.300 -0.051 0.000 1.387 11 I CB 0.631 38.596 38.000 -0.058 0.000 1.404 11 I HN -0.051 nan 8.210 nan 0.000 0.522 12 P HA -0.042 nan 4.420 nan 0.000 0.262 12 P C -0.252 177.010 177.300 -0.062 0.000 1.182 12 P CA 0.162 63.233 63.100 -0.048 0.000 0.761 12 P CB 0.613 32.290 31.700 -0.039 0.000 0.795 13 E N 1.743 121.903 120.200 -0.067 0.000 2.408 13 E HA 0.092 4.442 4.350 -0.000 0.000 0.259 13 E C -0.355 176.187 176.600 -0.097 0.000 1.110 13 E CA -0.161 56.191 56.400 -0.081 0.000 0.929 13 E CB 0.449 30.102 29.700 -0.077 0.000 0.971 13 E HN 0.334 nan 8.360 nan 0.000 0.438 14 T N 4.012 118.501 114.554 -0.109 0.000 2.728 14 T HA 0.208 4.558 4.350 -0.000 0.000 0.296 14 T C -0.433 174.167 174.700 -0.166 0.000 0.940 14 T CA -0.739 61.285 62.100 -0.127 0.000 1.013 14 T CB 0.236 69.034 68.868 -0.116 0.000 0.912 14 T HN 0.346 nan 8.240 nan 0.000 0.484 15 N N 2.797 121.336 118.700 -0.269 0.000 2.497 15 N HA 0.331 5.071 4.740 -0.000 0.000 0.271 15 N C -0.727 174.544 175.510 -0.399 0.000 1.142 15 N CA -0.183 52.585 53.050 -0.470 0.000 0.965 15 N CB 1.463 39.340 38.487 -1.016 0.000 1.077 15 N HN 0.272 nan 8.380 nan 0.000 0.462 16 V N 1.067 120.860 119.914 -0.202 0.000 2.569 16 V HA 0.509 4.629 4.120 -0.000 0.000 0.301 16 V C -0.207 175.932 176.094 0.075 0.000 1.044 16 V CA -0.845 61.443 62.300 -0.019 0.000 0.874 16 V CB 1.711 33.526 31.823 -0.013 0.000 1.002 16 V HN 0.836 nan 8.190 nan 0.000 0.424 17 T N -0.069 114.589 114.554 0.173 0.000 2.991 17 T HA 0.595 4.945 4.350 -0.000 0.000 0.303 17 T C -0.329 174.437 174.700 0.109 0.000 1.015 17 T CA -0.623 61.568 62.100 0.151 0.000 1.007 17 T CB 1.664 70.662 68.868 0.217 0.000 1.034 17 T HN 0.518 nan 8.240 nan 0.000 0.446 18 T N 3.550 118.147 114.554 0.072 0.000 2.874 18 T HA 0.656 5.005 4.350 -0.000 0.000 0.281 18 T C 0.134 174.863 174.700 0.049 0.000 0.994 18 T CA -0.897 61.237 62.100 0.056 0.000 1.015 18 T CB 0.550 69.443 68.868 0.041 0.000 1.028 18 T HN 0.578 nan 8.240 nan 0.000 0.523 19 L N 0.875 122.123 121.223 0.043 0.000 2.319 19 L HA 0.398 4.738 4.340 -0.000 0.000 0.267 19 L C 1.080 177.963 176.870 0.021 0.000 1.011 19 L CA -0.984 53.878 54.840 0.037 0.000 0.818 19 L CB 1.234 43.328 42.059 0.057 0.000 1.316 19 L HN 0.638 nan 8.230 nan 0.000 0.432 20 D N 1.085 121.491 120.400 0.010 0.000 2.322 20 D HA -0.169 4.471 4.640 -0.000 0.000 0.210 20 D C 1.018 177.310 176.300 -0.015 0.000 0.983 20 D CA 1.412 55.408 54.000 -0.006 0.000 0.902 20 D CB 0.097 40.886 40.800 -0.019 0.000 0.905 20 D HN 0.590 nan 8.370 nan 0.000 0.483 21 N N -0.783 117.913 118.700 -0.007 0.000 2.280 21 N HA 0.050 4.789 4.740 -0.000 0.000 0.192 21 N C 1.463 176.968 175.510 -0.009 0.000 1.109 21 N CA 0.887 53.928 53.050 -0.015 0.000 0.855 21 N CB 0.928 39.409 38.487 -0.010 0.000 0.974 21 N HN 0.206 nan 8.380 nan 0.000 0.482 22 G N 0.746 109.546 108.800 -0.001 0.000 2.284 22 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 22 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 22 G C -0.122 174.777 174.900 -0.001 0.000 1.009 22 G CA 0.054 45.156 45.100 0.003 0.000 0.625 22 G HN 0.413 nan 8.290 nan 0.000 0.501 23 L N 1.472 122.685 121.223 -0.017 0.000 2.506 23 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 23 L C 0.594 177.469 176.870 0.008 0.000 1.228 23 L CA -0.022 54.795 54.840 -0.039 0.000 0.850 23 L CB 0.369 42.367 42.059 -0.101 0.000 1.110 23 L HN 0.359 nan 8.230 nan 0.000 0.496 24 R N 3.071 123.582 120.500 0.019 0.000 2.562 24 R HA 0.636 4.976 4.340 -0.000 0.000 0.298 24 R C -1.393 174.962 176.300 0.091 0.000 0.961 24 R CA -0.735 55.399 56.100 0.056 0.000 0.881 24 R CB 2.207 32.538 30.300 0.052 0.000 1.159 24 R HN 0.429 nan 8.270 nan 0.000 0.450 25 V N 1.925 121.915 119.914 0.127 0.000 2.495 25 V HA 0.844 4.964 4.120 -0.000 0.000 0.298 25 V C -0.511 175.720 176.094 0.228 0.000 1.031 25 V CA -0.618 61.788 62.300 0.177 0.000 0.871 25 V CB 1.633 33.552 31.823 0.160 0.000 0.988 25 V HN 0.943 nan 8.190 nan 0.000 0.432 26 A N 3.705 126.646 122.820 0.201 0.000 2.572 26 A HA 1.017 5.337 4.320 -0.000 0.000 0.295 26 A C -0.533 177.121 177.584 0.116 0.000 1.072 26 A CA -0.174 51.943 52.037 0.132 0.000 0.691 26 A CB 2.253 21.280 19.000 0.045 0.000 1.291 26 A HN 1.437 nan 8.150 nan 0.000 0.404 27 S N 0.121 115.842 115.700 0.036 0.000 2.565 27 S HA 0.579 5.049 4.470 -0.000 0.000 0.274 27 S C -1.256 173.325 174.600 -0.033 0.000 1.144 27 S CA -0.533 57.690 58.200 0.038 0.000 0.849 27 S CB 1.437 64.721 63.200 0.139 0.000 1.103 27 S HN 1.090 nan 8.310 nan 0.000 0.455 28 E N 1.040 121.224 120.200 -0.027 0.000 2.141 28 E HA 0.326 4.676 4.350 -0.000 0.000 0.259 28 E C -0.648 175.940 176.600 -0.019 0.000 0.883 28 E CA -0.341 56.032 56.400 -0.044 0.000 0.744 28 E CB 0.978 30.641 29.700 -0.061 0.000 1.150 28 E HN 0.678 nan 8.360 nan 0.000 0.420 29 E N 3.371 123.562 120.200 -0.015 0.000 2.290 29 E HA 0.171 4.520 4.350 -0.000 0.000 0.277 29 E C -0.822 175.773 176.600 -0.009 0.000 1.035 29 E CA -0.181 56.218 56.400 -0.001 0.000 0.873 29 E CB 0.840 30.546 29.700 0.009 0.000 1.029 29 E HN 0.544 nan 8.360 nan 0.000 0.419 30 S N 2.146 117.844 115.700 -0.005 0.000 2.745 30 S HA 0.247 4.717 4.470 -0.000 0.000 0.306 30 S C 0.688 175.285 174.600 -0.004 0.000 1.137 30 S CA -0.252 57.943 58.200 -0.008 0.000 0.900 30 S CB 1.327 64.522 63.200 -0.009 0.000 1.176 30 S HN 0.435 nan 8.310 nan 0.000 0.520 31 S N -0.095 115.602 115.700 -0.005 0.000 2.453 31 S HA 0.024 4.493 4.470 -0.000 0.000 0.231 31 S C 0.683 175.281 174.600 -0.004 0.000 1.005 31 S CA 0.359 58.557 58.200 -0.004 0.000 0.949 31 S CB -0.733 62.464 63.200 -0.005 0.000 0.774 31 S HN 0.678 nan 8.310 nan 0.000 0.510 32 Q N 2.031 121.828 119.800 -0.004 0.000 2.308 32 Q HA -0.005 4.335 4.340 -0.000 0.000 0.313 32 Q C -1.439 174.558 176.000 -0.006 0.000 1.075 32 Q CA -0.458 55.342 55.803 -0.005 0.000 0.995 32 Q CB 0.728 29.463 28.738 -0.004 0.000 1.107 32 Q HN 0.426 nan 8.270 nan 0.000 0.380 33 P HA -0.106 nan 4.420 nan 0.000 0.219 33 P C 0.729 178.019 177.300 -0.016 0.000 1.150 33 P CA 1.031 64.124 63.100 -0.011 0.000 0.814 33 P CB 0.305 31.997 31.700 -0.012 0.000 0.787 34 T N -0.967 113.577 114.554 -0.017 0.000 2.897 34 T HA 0.532 4.882 4.350 -0.000 0.000 0.278 34 T C 0.025 174.716 174.700 -0.015 0.000 0.981 34 T CA -0.248 61.837 62.100 -0.025 0.000 0.973 34 T CB 0.701 69.550 68.868 -0.031 0.000 1.092 34 T HN 0.423 nan 8.240 nan 0.000 0.543 35 C N -0.217 119.074 119.300 -0.015 0.000 3.253 35 C HA 0.840 5.300 4.460 -0.000 0.000 0.361 35 C C -1.002 173.998 174.990 0.018 0.000 1.498 35 C CA -0.691 58.329 59.018 0.003 0.000 1.163 35 C CB 0.873 28.617 27.740 0.007 0.000 1.687 35 C HN 0.921 nan 8.230 nan 0.000 0.430 36 T N 0.841 115.422 114.554 0.045 0.000 3.041 36 T HA 0.744 5.094 4.350 -0.000 0.000 0.321 36 T C -0.907 173.867 174.700 0.124 0.000 1.184 36 T CA -0.091 62.062 62.100 0.088 0.000 1.050 36 T CB 1.491 70.420 68.868 0.101 0.000 1.159 36 T HN 2.217 nan 8.240 nan 0.000 0.469 37 V N -0.463 119.537 119.914 0.143 0.000 2.969 37 V HA 1.097 5.217 4.120 -0.000 0.000 0.304 37 V C -0.370 175.824 176.094 0.166 0.000 1.192 37 V CA -0.417 61.988 62.300 0.175 0.000 0.962 37 V CB 1.577 33.463 31.823 0.104 0.000 1.045 37 V HN 1.310 nan 8.190 nan 0.000 0.428 38 G N 0.568 109.494 108.800 0.209 0.000 2.550 38 G HA2 0.612 4.572 3.960 -0.000 0.000 0.293 38 G HA3 0.612 4.572 3.960 -0.000 0.000 0.293 38 G C -1.790 173.125 174.900 0.026 0.000 1.402 38 G CA -0.122 44.999 45.100 0.034 0.000 0.784 38 G HN 1.708 nan 8.290 nan 0.000 0.482 39 V N 0.998 120.859 119.914 -0.088 0.000 2.370 39 V HA 0.647 4.767 4.120 -0.000 0.000 0.283 39 V C -0.924 175.030 176.094 -0.234 0.000 1.023 39 V CA -0.934 61.344 62.300 -0.036 0.000 0.857 39 V CB 0.993 32.794 31.823 -0.037 0.000 0.985 39 V HN 0.617 nan 8.190 nan 0.000 0.443 40 W N 8.028 129.329 121.300 0.002 0.000 2.295 40 W HA 0.465 5.125 4.660 -0.000 0.000 0.333 40 W C -0.235 176.250 176.519 -0.056 0.000 0.990 40 W CA -0.595 56.728 57.345 -0.036 0.000 1.453 40 W CB 1.254 30.712 29.460 -0.003 0.000 1.263 40 W HN 0.487 nan 8.180 nan 0.000 0.380 41 I N 2.232 122.795 120.570 -0.012 0.000 2.474 41 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 41 I C 1.399 177.537 176.117 0.035 0.000 1.048 41 I CA -0.029 61.264 61.300 -0.013 0.000 1.383 41 I CB 0.795 38.739 38.000 -0.094 0.000 1.412 41 I HN 0.375 nan 8.210 nan 0.000 0.531 42 G N 5.424 114.232 108.800 0.014 0.000 3.343 42 G HA2 0.532 4.492 3.960 -0.000 0.000 0.264 42 G HA3 0.532 4.492 3.960 -0.000 0.000 0.264 42 G C -0.066 174.667 174.900 -0.278 0.000 0.884 42 G CA -0.092 45.005 45.100 -0.005 0.000 1.916 42 G HN 0.744 nan 8.290 nan 0.000 0.618 43 A N 0.014 122.702 122.820 -0.220 0.000 2.515 43 A HA 1.008 5.328 4.320 -0.000 0.000 0.298 43 A C 0.174 177.748 177.584 -0.017 0.000 1.059 43 A CA -0.052 51.687 52.037 -0.496 0.000 0.698 43 A CB 1.896 20.753 19.000 -0.239 0.000 1.289 43 A HN 1.243 nan 8.150 nan 0.000 0.404 44 G N -0.731 108.169 108.800 0.167 0.000 2.753 44 G HA2 0.514 4.474 3.960 -0.000 0.000 0.303 44 G HA3 0.514 4.474 3.960 -0.000 0.000 0.303 44 G C 0.766 175.810 174.900 0.240 0.000 1.242 44 G CA 0.602 45.861 45.100 0.265 0.000 0.810 44 G HN 1.490 nan 8.290 nan 0.000 0.515 45 S N -0.691 115.083 115.700 0.125 0.000 2.470 45 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 45 S C 2.002 176.621 174.600 0.031 0.000 1.006 45 S CA 1.086 59.321 58.200 0.058 0.000 0.934 45 S CB -0.039 63.150 63.200 -0.017 0.000 0.778 45 S HN 0.551 nan 8.310 nan 0.000 0.517 46 R N 0.270 120.759 120.500 -0.019 0.000 2.096 46 R HA -0.084 4.255 4.340 -0.000 0.000 0.235 46 R C 1.365 177.569 176.300 -0.160 0.000 1.127 46 R CA 1.470 57.467 56.100 -0.171 0.000 0.968 46 R CB -0.377 29.706 30.300 -0.363 0.000 0.861 46 R HN 0.541 nan 8.270 nan 0.000 0.440 47 Y N 0.844 121.108 120.300 -0.061 0.000 2.561 47 Y HA 0.059 4.609 4.550 -0.000 0.000 0.291 47 Y C 0.323 176.229 175.900 0.010 0.000 1.141 47 Y CA 0.321 58.387 58.100 -0.057 0.000 1.303 47 Y CB 0.041 38.360 38.460 -0.236 0.000 1.015 47 Y HN 0.084 nan 8.280 nan 0.000 0.547 48 E N 1.514 121.817 120.200 0.172 0.000 2.373 48 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 48 E C 0.122 176.789 176.600 0.112 0.000 1.073 48 E CA -0.491 56.015 56.400 0.176 0.000 0.894 48 E CB 0.523 30.307 29.700 0.140 0.000 1.008 48 E HN 0.276 nan 8.360 nan 0.000 0.420 49 N N 1.448 120.217 118.700 0.115 0.000 2.538 49 N HA -0.040 4.700 4.740 -0.000 0.000 0.292 49 N C 0.628 176.175 175.510 0.062 0.000 1.262 49 N CA -0.360 52.736 53.050 0.076 0.000 0.976 49 N CB 1.091 39.622 38.487 0.075 0.000 1.161 49 N HN 0.572 nan 8.380 nan 0.000 0.598 50 E N 0.191 120.420 120.200 0.048 0.000 2.268 50 E HA -0.105 4.244 4.350 -0.000 0.000 0.195 50 E C 0.619 177.248 176.600 0.048 0.000 0.995 50 E CA 0.992 57.418 56.400 0.043 0.000 0.836 50 E CB 0.121 29.843 29.700 0.035 0.000 0.763 50 E HN 0.568 nan 8.360 nan 0.000 0.491 51 K N 0.404 120.834 120.400 0.051 0.000 2.352 51 K HA 0.007 4.327 4.320 -0.000 0.000 0.194 51 K C 1.154 177.791 176.600 0.062 0.000 1.038 51 K CA 0.658 56.976 56.287 0.052 0.000 1.023 51 K CB 0.208 32.732 32.500 0.040 0.000 0.840 51 K HN 0.055 nan 8.250 nan 0.000 0.519 52 N N 0.326 119.069 118.700 0.071 0.000 2.282 52 N HA -0.057 4.683 4.740 -0.000 0.000 0.240 52 N C -0.842 174.711 175.510 0.072 0.000 1.182 52 N CA -0.249 52.848 53.050 0.078 0.000 0.874 52 N CB -0.465 38.088 38.487 0.110 0.000 1.126 52 N HN 0.025 nan 8.380 nan 0.000 0.516 53 N N 0.435 119.172 118.700 0.061 0.000 2.434 53 N HA 0.218 4.958 4.740 -0.000 0.000 0.268 53 N C 0.648 176.176 175.510 0.031 0.000 1.256 53 N CA 1.126 54.202 53.050 0.042 0.000 0.914 53 N CB 0.005 38.512 38.487 0.034 0.000 1.088 53 N HN 0.505 nan 8.380 nan 0.000 0.478 54 G N 2.041 110.845 108.800 0.006 0.000 2.231 54 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.206 54 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.206 54 G C 0.866 175.773 174.900 0.013 0.000 0.996 54 G CA 0.326 45.436 45.100 0.017 0.000 0.645 54 G HN 0.788 nan 8.290 nan 0.000 0.498 55 A N 0.857 123.622 122.820 -0.093 0.000 1.859 55 A HA 0.228 4.548 4.320 -0.000 0.000 0.217 55 A C 2.905 180.163 177.584 -0.543 0.000 1.198 55 A CA 2.712 54.592 52.037 -0.263 0.000 0.629 55 A CB -1.315 17.490 19.000 -0.325 0.000 0.830 55 A HN 1.737 nan 8.150 nan 0.000 0.446 56 G N -2.682 105.534 108.800 -0.973 0.000 2.549 56 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.222 56 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.222 56 G C 1.401 176.226 174.900 -0.125 0.000 1.100 56 G CA 1.495 46.138 45.100 -0.762 0.000 0.739 56 G HN 0.613 nan 8.290 nan 0.000 0.577 57 Y N -0.905 119.268 120.300 -0.213 0.000 2.441 57 Y HA 0.352 4.902 4.550 -0.000 0.000 0.288 57 Y C 2.116 177.896 175.900 -0.200 0.000 1.118 57 Y CA -0.272 57.719 58.100 -0.180 0.000 1.215 57 Y CB -0.151 38.183 38.460 -0.210 0.000 1.118 57 Y HN 0.160 nan 8.280 nan 0.000 0.547 58 F N -0.947 118.873 119.950 -0.217 0.000 2.234 58 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 58 F C 1.982 177.685 175.800 -0.163 0.000 1.087 58 F CA 0.952 58.821 58.000 -0.218 0.000 1.340 58 F CB 0.090 39.014 39.000 -0.126 0.000 1.031 58 F HN -0.119 nan 8.300 nan 0.000 0.500 59 V N -0.041 119.922 119.914 0.081 0.000 2.323 59 V HA -0.263 3.857 4.120 -0.000 0.000 0.244 59 V C 2.247 178.393 176.094 0.085 0.000 1.041 59 V CA 2.027 64.363 62.300 0.060 0.000 1.025 59 V CB -0.488 31.347 31.823 0.019 0.000 0.656 59 V HN 0.312 nan 8.190 nan 0.000 0.451 60 E N -0.673 119.572 120.200 0.075 0.000 2.219 60 E HA -0.282 4.068 4.350 -0.000 0.000 0.198 60 E C 1.989 178.589 176.600 0.001 0.000 0.998 60 E CA 1.564 58.015 56.400 0.084 0.000 0.818 60 E CB -0.126 29.549 29.700 -0.041 0.000 0.741 60 E HN 0.759 nan 8.360 nan 0.000 0.477 61 H N -1.067 117.883 119.070 -0.201 0.000 2.482 61 H HA 0.073 4.629 4.556 -0.000 0.000 0.286 61 H C 1.750 177.012 175.328 -0.111 0.000 1.017 61 H CA 0.380 56.314 56.048 -0.191 0.000 1.322 61 H CB 0.461 30.074 29.762 -0.249 0.000 1.426 61 H HN 0.145 nan 8.280 nan 0.000 0.546 62 L N -0.040 121.206 121.223 0.039 0.000 2.640 62 L HA 0.196 4.536 4.340 -0.000 0.000 0.230 62 L C 2.357 179.145 176.870 -0.137 0.000 1.123 62 L CA -0.030 54.806 54.840 -0.005 0.000 0.900 62 L CB 0.239 42.327 42.059 0.048 0.000 1.146 62 L HN 0.190 nan 8.230 nan 0.000 0.484 63 A N 0.027 122.646 122.820 -0.335 0.000 2.125 63 A HA -0.080 4.239 4.320 -0.000 0.000 0.219 63 A C 1.618 178.840 177.584 -0.603 0.000 1.156 63 A CA 1.374 53.024 52.037 -0.645 0.000 0.671 63 A CB -0.469 17.880 19.000 -1.084 0.000 0.794 63 A HN 0.480 nan 8.150 nan 0.000 0.459 64 F N -1.550 118.388 119.950 -0.021 0.000 2.688 64 F HA 0.213 4.740 4.527 -0.000 0.000 0.310 64 F C 1.034 176.961 175.800 0.211 0.000 1.098 64 F CA -0.408 57.683 58.000 0.152 0.000 1.228 64 F CB 0.774 39.697 39.000 -0.128 0.000 1.042 64 F HN -0.114 nan 8.300 nan 0.000 0.557 65 K N 1.438 121.972 120.400 0.223 0.000 2.520 65 K HA 0.403 4.723 4.320 -0.000 0.000 0.205 65 K C 0.606 177.307 176.600 0.169 0.000 1.035 65 K CA 0.272 56.659 56.287 0.167 0.000 1.188 65 K CB 0.002 32.548 32.500 0.076 0.000 0.894 65 K HN 0.327 nan 8.250 nan 0.000 0.497 66 G N 0.961 109.913 108.800 0.252 0.000 2.617 66 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 66 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 66 G C -0.249 174.559 174.900 -0.153 0.000 1.214 66 G CA -0.417 44.725 45.100 0.070 0.000 0.796 66 G HN 0.194 nan 8.290 nan 0.000 0.654 67 T N -1.741 112.665 114.554 -0.246 0.000 2.841 67 T HA 0.717 5.067 4.350 -0.000 0.000 0.276 67 T C 1.336 175.969 174.700 -0.111 0.000 1.003 67 T CA 0.185 62.154 62.100 -0.219 0.000 0.995 67 T CB 1.901 70.588 68.868 -0.302 0.000 1.260 67 T HN 0.619 nan 8.240 nan 0.000 0.581 68 K N -0.218 120.131 120.400 -0.085 0.000 2.137 68 K HA 0.125 4.444 4.320 -0.000 0.000 0.202 68 K C 2.212 178.790 176.600 -0.037 0.000 1.052 68 K CA 0.521 56.779 56.287 -0.048 0.000 0.961 68 K CB -0.058 32.420 32.500 -0.037 0.000 0.741 68 K HN 0.500 nan 8.250 nan 0.000 0.452 69 K N 1.509 121.881 120.400 -0.046 0.000 2.439 69 K HA -0.083 4.237 4.320 -0.000 0.000 0.197 69 K C -0.277 176.313 176.600 -0.017 0.000 1.041 69 K CA 0.547 56.818 56.287 -0.027 0.000 0.970 69 K CB 0.271 32.756 32.500 -0.025 0.000 0.773 69 K HN 0.097 nan 8.250 nan 0.000 0.479 70 R N -0.147 120.336 120.500 -0.028 0.000 2.879 70 R HA 0.217 4.557 4.340 -0.000 0.000 0.291 70 R C -3.154 173.164 176.300 0.029 0.000 1.246 70 R CA -1.348 54.760 56.100 0.014 0.000 1.083 70 R CB 0.750 31.078 30.300 0.047 0.000 1.274 70 R HN -0.179 nan 8.270 nan 0.000 0.393 71 P HA -0.113 nan 4.420 nan 0.000 0.273 71 P C 0.797 178.175 177.300 0.130 0.000 1.252 71 P CA -0.328 62.808 63.100 0.060 0.000 0.809 71 P CB 0.643 32.369 31.700 0.043 0.000 1.017 72 C N 0.804 120.177 119.300 0.123 0.000 2.336 72 C HA -0.245 4.215 4.460 -0.000 0.000 0.278 72 C C 3.020 178.089 174.990 0.132 0.000 1.172 72 C CA 2.956 62.067 59.018 0.154 0.000 1.779 72 C CB -1.960 25.835 27.740 0.092 0.000 1.986 72 C HN 0.686 nan 8.230 nan 0.000 0.430 73 A N 0.503 123.369 122.820 0.076 0.000 1.881 73 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 73 A C 2.486 180.105 177.584 0.059 0.000 1.215 73 A CA 3.718 55.784 52.037 0.049 0.000 0.648 73 A CB -1.543 17.478 19.000 0.035 0.000 0.832 73 A HN 1.168 nan 8.150 nan 0.000 0.455 74 A N -1.425 121.446 122.820 0.086 0.000 1.858 74 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 74 A C 2.075 179.752 177.584 0.155 0.000 1.190 74 A CA 1.888 53.984 52.037 0.097 0.000 0.617 74 A CB -0.861 18.195 19.000 0.094 0.000 0.827 74 A HN 0.811 nan 8.150 nan 0.000 0.443 75 F N 1.266 121.232 119.950 0.028 0.000 2.065 75 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 75 F C 2.216 178.044 175.800 0.048 0.000 1.112 75 F CA 2.189 60.217 58.000 0.045 0.000 1.212 75 F CB -0.831 38.203 39.000 0.058 0.000 0.975 75 F HN 0.428 nan 8.300 nan 0.000 0.476 76 E N 0.165 120.264 120.200 -0.167 0.000 2.038 76 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 76 E C 2.302 178.806 176.600 -0.160 0.000 1.000 76 E CA 1.533 57.762 56.400 -0.285 0.000 0.803 76 E CB -0.420 29.189 29.700 -0.151 0.000 0.750 76 E HN 0.396 nan 8.360 nan 0.000 0.448 77 K N 1.245 121.607 120.400 -0.063 0.000 2.034 77 K HA -0.294 4.026 4.320 -0.000 0.000 0.214 77 K C 2.210 178.792 176.600 -0.031 0.000 1.051 77 K CA 2.001 58.267 56.287 -0.035 0.000 0.931 77 K CB -0.133 32.365 32.500 -0.003 0.000 0.715 77 K HN 0.058 nan 8.250 nan 0.000 0.446 78 E N -0.064 120.134 120.200 -0.003 0.000 2.130 78 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 78 E C 1.765 178.355 176.600 -0.017 0.000 0.998 78 E CA 1.670 58.080 56.400 0.015 0.000 0.806 78 E CB 0.113 29.862 29.700 0.082 0.000 0.738 78 E HN 0.225 nan 8.360 nan 0.000 0.459 79 V N 0.963 120.832 119.914 -0.075 0.000 2.302 79 V HA -0.199 3.921 4.120 -0.000 0.000 0.243 79 V C 2.116 178.169 176.094 -0.067 0.000 1.036 79 V CA 2.041 64.286 62.300 -0.092 0.000 1.020 79 V CB -0.669 31.036 31.823 -0.196 0.000 0.657 79 V HN 0.270 nan 8.190 nan 0.000 0.453 80 E N 1.490 121.643 120.200 -0.079 0.000 2.021 80 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 80 E C 2.264 178.850 176.600 -0.023 0.000 1.015 80 E CA 2.057 58.431 56.400 -0.043 0.000 0.824 80 E CB -0.465 29.203 29.700 -0.053 0.000 0.762 80 E HN 0.707 nan 8.360 nan 0.000 0.454 81 S N 1.186 116.870 115.700 -0.026 0.000 2.484 81 S HA -0.208 4.262 4.470 -0.000 0.000 0.250 81 S C 1.885 176.474 174.600 -0.017 0.000 0.995 81 S CA 1.607 59.797 58.200 -0.017 0.000 0.967 81 S CB -0.606 62.586 63.200 -0.014 0.000 0.752 81 S HN 0.404 nan 8.310 nan 0.000 0.517 82 M N -1.281 118.305 119.600 -0.023 0.000 2.404 82 M HA 0.561 5.041 4.480 -0.000 0.000 0.271 82 M C 1.148 177.425 176.300 -0.038 0.000 1.128 82 M CA 0.231 55.514 55.300 -0.029 0.000 0.982 82 M CB -0.032 32.548 32.600 -0.033 0.000 1.445 82 M HN 0.240 nan 8.290 nan 0.000 0.495 83 G N 1.668 110.452 108.800 -0.026 0.000 2.203 83 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.263 83 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.263 83 G C 0.167 175.017 174.900 -0.084 0.000 1.012 83 G CA 0.383 45.465 45.100 -0.029 0.000 0.749 83 G HN 0.971 nan 8.290 nan 0.000 0.512 84 A N -0.296 122.492 122.820 -0.054 0.000 2.316 84 A HA 0.722 5.042 4.320 -0.000 0.000 0.284 84 A C 0.028 177.652 177.584 0.067 0.000 1.115 84 A CA -0.402 51.586 52.037 -0.081 0.000 0.812 84 A CB 0.533 19.482 19.000 -0.085 0.000 1.064 84 A HN 0.587 nan 8.150 nan 0.000 0.489 85 H N 0.956 120.005 119.070 -0.035 0.000 2.581 85 H HA 0.355 4.911 4.556 -0.000 0.000 0.308 85 H C -1.555 173.771 175.328 -0.003 0.000 1.040 85 H CA -0.443 55.594 56.048 -0.018 0.000 1.231 85 H CB 1.224 31.001 29.762 0.025 0.000 1.396 85 H HN 0.535 nan 8.280 nan 0.000 0.467 86 F N 3.681 123.538 119.950 -0.156 0.000 2.385 86 F HA 0.310 4.836 4.527 -0.000 0.000 0.360 86 F C -0.314 175.149 175.800 -0.561 0.000 1.122 86 F CA -0.924 56.864 58.000 -0.355 0.000 1.090 86 F CB 0.699 39.398 39.000 -0.502 0.000 1.150 86 F HN 0.581 nan 8.300 nan 0.000 0.472 87 N N 2.301 120.977 118.700 -0.041 0.000 2.902 87 N HA 0.837 5.577 4.740 -0.000 0.000 0.268 87 N C -0.785 174.487 175.510 -0.396 0.000 1.450 87 N CA -0.074 52.801 53.050 -0.291 0.000 0.819 87 N CB 2.228 40.598 38.487 -0.195 0.000 1.540 87 N HN 0.797 nan 8.380 nan 0.000 0.545 88 G N -1.253 107.422 108.800 -0.209 0.000 2.340 88 G HA2 0.446 4.406 3.960 -0.000 0.000 0.299 88 G HA3 0.446 4.406 3.960 -0.000 0.000 0.299 88 G C -2.175 172.712 174.900 -0.022 0.000 1.291 88 G CA -0.033 44.901 45.100 -0.277 0.000 0.841 88 G HN 0.884 nan 8.290 nan 0.000 0.500 89 Y N -2.995 117.150 120.300 -0.258 0.000 2.914 89 Y HA 0.847 5.397 4.550 -0.000 0.000 0.327 89 Y C -0.737 175.059 175.900 -0.173 0.000 1.440 89 Y CA -0.725 57.309 58.100 -0.110 0.000 1.086 89 Y CB 1.340 39.823 38.460 0.039 0.000 1.544 89 Y HN 1.251 nan 8.280 nan 0.000 0.442 90 T N 1.081 115.858 114.554 0.372 0.000 3.578 90 T HA 0.558 4.908 4.350 -0.000 0.000 0.343 90 T C -0.977 173.896 174.700 0.287 0.000 1.126 90 T CA 0.119 62.370 62.100 0.251 0.000 1.092 90 T CB 0.453 69.419 68.868 0.163 0.000 1.160 90 T HN 1.490 nan 8.240 nan 0.000 0.469 91 S N 4.569 120.440 115.700 0.285 0.000 2.694 91 S HA 0.593 5.063 4.470 -0.000 0.000 0.286 91 S C 1.272 175.947 174.600 0.124 0.000 1.080 91 S CA -0.894 57.414 58.200 0.180 0.000 0.953 91 S CB 1.057 64.392 63.200 0.224 0.000 1.313 91 S HN 0.736 nan 8.310 nan 0.000 0.555 92 R N 0.333 120.881 120.500 0.081 0.000 2.093 92 R HA 0.215 4.555 4.340 -0.000 0.000 0.224 92 R C 1.018 177.344 176.300 0.044 0.000 1.101 92 R CA 1.106 57.197 56.100 -0.014 0.000 0.979 92 R CB -0.132 30.058 30.300 -0.183 0.000 0.877 92 R HN 0.680 nan 8.270 nan 0.000 0.441 93 E N -0.024 120.250 120.200 0.124 0.000 2.734 93 E HA 0.108 4.457 4.350 -0.000 0.000 0.211 93 E C -0.750 176.041 176.600 0.318 0.000 0.991 93 E CA -0.064 56.490 56.400 0.257 0.000 1.065 93 E CB 1.023 30.832 29.700 0.183 0.000 1.047 93 E HN 0.081 nan 8.360 nan 0.000 0.470 94 Q N 0.476 120.444 119.800 0.278 0.000 2.429 94 Q HA 0.185 4.525 4.340 -0.000 0.000 0.247 94 Q C -1.500 174.635 176.000 0.225 0.000 0.915 94 Q CA -0.194 55.769 55.803 0.266 0.000 0.971 94 Q CB 1.755 30.704 28.738 0.351 0.000 1.468 94 Q HN -0.014 nan 8.270 nan 0.000 0.439 95 T N 1.205 115.792 114.554 0.054 0.000 2.950 95 T HA 0.981 5.331 4.350 -0.000 0.000 0.288 95 T C -1.106 173.274 174.700 -0.533 0.000 1.035 95 T CA -0.274 61.710 62.100 -0.194 0.000 1.028 95 T CB 1.688 70.518 68.868 -0.063 0.000 1.109 95 T HN 0.676 nan 8.240 nan 0.000 0.514 96 A N 1.521 123.683 122.820 -1.095 0.000 2.565 96 A HA 0.682 5.002 4.320 -0.000 0.000 0.298 96 A C -1.972 174.870 177.584 -1.236 0.000 1.062 96 A CA -0.808 50.510 52.037 -1.198 0.000 0.723 96 A CB 0.822 18.947 19.000 -1.458 0.000 1.282 96 A HN 0.651 nan 8.150 nan 0.000 0.400 97 F N 2.319 121.966 119.950 -0.505 0.000 2.499 97 F HA 0.633 5.160 4.527 -0.000 0.000 0.333 97 F C -0.258 175.473 175.800 -0.116 0.000 1.138 97 F CA -0.427 57.468 58.000 -0.176 0.000 0.945 97 F CB 1.685 40.697 39.000 0.021 0.000 1.181 97 F HN 0.656 nan 8.300 nan 0.000 0.435 98 Y N 1.064 121.458 120.300 0.156 0.000 2.576 98 Y HA 0.905 5.455 4.550 -0.000 0.000 0.346 98 Y C -1.398 174.519 175.900 0.028 0.000 1.018 98 Y CA -2.216 55.866 58.100 -0.029 0.000 1.050 98 Y CB 1.394 39.751 38.460 -0.171 0.000 1.280 98 Y HN 0.393 nan 8.280 nan 0.000 0.474 99 I N 2.274 122.873 120.570 0.048 0.000 2.545 99 I HA 0.399 4.568 4.170 -0.000 0.000 0.292 99 I C -0.956 175.205 176.117 0.074 0.000 1.040 99 I CA -1.169 60.068 61.300 -0.105 0.000 1.068 99 I CB 2.353 40.084 38.000 -0.449 0.000 1.251 99 I HN 0.581 nan 8.210 nan 0.000 0.424 100 K N 5.252 125.705 120.400 0.090 0.000 2.316 100 K HA 0.787 5.106 4.320 -0.000 0.000 0.267 100 K C -0.745 175.807 176.600 -0.081 0.000 1.025 100 K CA -0.278 56.037 56.287 0.047 0.000 0.896 100 K CB 1.984 34.543 32.500 0.098 0.000 1.124 100 K HN 0.734 nan 8.250 nan 0.000 0.451 101 A N 2.606 125.381 122.820 -0.075 0.000 2.533 101 A HA 0.609 4.929 4.320 -0.000 0.000 0.293 101 A C -1.508 176.031 177.584 -0.074 0.000 1.228 101 A CA -0.894 51.083 52.037 -0.100 0.000 0.689 101 A CB 0.552 19.497 19.000 -0.091 0.000 1.303 101 A HN 0.474 nan 8.150 nan 0.000 0.444 102 L N 0.702 121.883 121.223 -0.070 0.000 2.416 102 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 102 L C 1.605 178.452 176.870 -0.037 0.000 1.161 102 L CA 0.333 55.142 54.840 -0.050 0.000 0.845 102 L CB 0.168 42.199 42.059 -0.047 0.000 1.119 102 L HN 0.655 nan 8.230 nan 0.000 0.464 103 S N 1.064 116.749 115.700 -0.026 0.000 2.428 103 S HA -0.277 4.193 4.470 -0.000 0.000 0.240 103 S C 1.809 176.397 174.600 -0.020 0.000 1.036 103 S CA 1.781 59.970 58.200 -0.018 0.000 1.009 103 S CB -0.318 62.876 63.200 -0.011 0.000 0.803 103 S HN 0.766 nan 8.310 nan 0.000 0.486 104 K N 1.554 121.939 120.400 -0.024 0.000 1.969 104 K HA -0.176 4.144 4.320 -0.000 0.000 0.216 104 K C 1.085 177.667 176.600 -0.029 0.000 1.048 104 K CA 1.928 58.201 56.287 -0.023 0.000 0.948 104 K CB -0.340 32.146 32.500 -0.023 0.000 0.726 104 K HN 0.177 nan 8.250 nan 0.000 0.442 105 D N 1.428 121.806 120.400 -0.037 0.000 2.411 105 D HA -0.190 4.450 4.640 -0.000 0.000 0.226 105 D C 1.695 177.962 176.300 -0.055 0.000 0.988 105 D CA 0.451 54.423 54.000 -0.046 0.000 0.938 105 D CB -0.163 40.605 40.800 -0.053 0.000 0.883 105 D HN 0.360 nan 8.370 nan 0.000 0.525 106 M N 1.514 121.087 119.600 -0.045 0.000 2.240 106 M HA -0.209 4.270 4.480 -0.000 0.000 0.250 106 M C -1.133 175.129 176.300 -0.065 0.000 1.075 106 M CA 2.195 57.469 55.300 -0.044 0.000 1.072 106 M CB -1.468 31.117 32.600 -0.024 0.000 1.305 106 M HN 0.032 nan 8.290 nan 0.000 0.414 107 P HA -0.125 nan 4.420 nan 0.000 0.218 107 P C 1.213 178.426 177.300 -0.145 0.000 1.152 107 P CA 1.678 64.726 63.100 -0.086 0.000 0.826 107 P CB -0.378 31.298 31.700 -0.040 0.000 0.790 108 K N 0.426 120.759 120.400 -0.111 0.000 2.283 108 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 108 K C 1.776 178.282 176.600 -0.156 0.000 1.048 108 K CA 0.858 57.070 56.287 -0.125 0.000 0.948 108 K CB -0.736 31.723 32.500 -0.068 0.000 0.742 108 K HN -0.119 nan 8.250 nan 0.000 0.458 109 V N 0.037 119.864 119.914 -0.146 0.000 2.283 109 V HA -0.197 3.923 4.120 -0.000 0.000 0.243 109 V C 2.182 178.157 176.094 -0.198 0.000 1.039 109 V CA 1.530 63.735 62.300 -0.159 0.000 1.016 109 V CB -0.302 31.439 31.823 -0.136 0.000 0.650 109 V HN 0.156 nan 8.190 nan 0.000 0.449 110 V N 0.314 120.100 119.914 -0.213 0.000 2.370 110 V HA -0.373 3.747 4.120 -0.000 0.000 0.252 110 V C 2.482 178.312 176.094 -0.440 0.000 1.068 110 V CA 2.527 64.664 62.300 -0.273 0.000 1.061 110 V CB -0.707 30.944 31.823 -0.287 0.000 0.656 110 V HN 0.707 nan 8.190 nan 0.000 0.455 111 E N -0.032 119.811 120.200 -0.595 0.000 2.058 111 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 111 E C 2.223 178.648 176.600 -0.292 0.000 0.997 111 E CA 1.583 57.546 56.400 -0.729 0.000 0.801 111 E CB -0.131 29.154 29.700 -0.691 0.000 0.746 111 E HN 0.600 nan 8.360 nan 0.000 0.450 112 L N 0.642 121.758 121.223 -0.177 0.000 1.970 112 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 112 L C 2.720 179.603 176.870 0.022 0.000 1.071 112 L CA 1.147 55.973 54.840 -0.024 0.000 0.751 112 L CB -0.639 41.440 42.059 0.033 0.000 0.889 112 L HN 0.234 nan 8.230 nan 0.000 0.432 113 L N -0.210 121.001 121.223 -0.019 0.000 1.991 113 L HA -0.332 4.008 4.340 -0.000 0.000 0.221 113 L C 2.934 179.885 176.870 0.135 0.000 1.079 113 L CA 1.614 56.508 54.840 0.090 0.000 0.778 113 L CB -1.015 41.105 42.059 0.101 0.000 0.893 113 L HN 0.332 nan 8.230 nan 0.000 0.437 114 A N -0.046 122.864 122.820 0.150 0.000 1.884 114 A HA -0.357 3.963 4.320 -0.000 0.000 0.219 114 A C 1.999 179.649 177.584 0.110 0.000 1.197 114 A CA 2.474 54.679 52.037 0.280 0.000 0.637 114 A CB -0.920 18.085 19.000 0.008 0.000 0.827 114 A HN 0.533 nan 8.150 nan 0.000 0.450 115 D N -0.721 119.682 120.400 0.005 0.000 2.182 115 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 115 D C 1.804 178.038 176.300 -0.110 0.000 0.986 115 D CA 1.422 55.391 54.000 -0.052 0.000 0.847 115 D CB -0.108 40.632 40.800 -0.100 0.000 0.942 115 D HN 0.213 nan 8.370 nan 0.000 0.467 116 V N 0.419 120.267 119.914 -0.111 0.000 2.270 116 V HA -0.221 3.898 4.120 -0.000 0.000 0.245 116 V C 2.774 178.734 176.094 -0.224 0.000 1.043 116 V CA 1.767 63.944 62.300 -0.206 0.000 1.014 116 V CB -1.033 30.705 31.823 -0.142 0.000 0.645 116 V HN 0.283 nan 8.190 nan 0.000 0.447 117 V N -0.832 118.969 119.914 -0.188 0.000 2.261 117 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 117 V C 2.220 178.341 176.094 0.044 0.000 1.047 117 V CA 2.191 64.404 62.300 -0.145 0.000 1.015 117 V CB -1.201 30.511 31.823 -0.185 0.000 0.642 117 V HN 0.526 nan 8.190 nan 0.000 0.446 118 Q N 0.809 120.633 119.800 0.040 0.000 2.049 118 Q HA 0.025 4.365 4.340 -0.000 0.000 0.198 118 Q C 0.839 176.852 176.000 0.021 0.000 0.971 118 Q CA 1.380 57.217 55.803 0.057 0.000 0.833 118 Q CB -0.096 28.691 28.738 0.082 0.000 0.896 118 Q HN 0.644 nan 8.270 nan 0.000 0.434 119 N N 0.338 119.029 118.700 -0.016 0.000 2.699 119 N HA 0.121 4.861 4.740 -0.000 0.000 0.317 119 N C -1.214 174.247 175.510 -0.081 0.000 1.661 119 N CA -0.089 52.936 53.050 -0.041 0.000 0.979 119 N CB 0.717 39.179 38.487 -0.042 0.000 1.329 119 N HN 0.148 nan 8.380 nan 0.000 0.497 120 C N 0.825 120.080 119.300 -0.076 0.000 2.629 120 C HA 0.362 4.822 4.460 -0.000 0.000 0.410 120 C C 2.157 177.101 174.990 -0.076 0.000 1.339 120 C CA -0.298 58.658 59.018 -0.104 0.000 1.810 120 C CB -0.673 27.014 27.740 -0.088 0.000 2.549 120 C HN 0.675 nan 8.230 nan 0.000 0.589 121 A N 5.112 127.884 122.820 -0.080 0.000 1.873 121 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 121 A C 1.529 179.088 177.584 -0.041 0.000 1.193 121 A CA 1.909 53.915 52.037 -0.052 0.000 0.629 121 A CB -0.758 18.217 19.000 -0.040 0.000 0.826 121 A HN 1.422 nan 8.150 nan 0.000 0.447 122 L N -1.455 119.745 121.223 -0.039 0.000 3.608 122 L HA -0.167 4.173 4.340 -0.000 0.000 0.422 122 L C -0.065 176.788 176.870 -0.029 0.000 1.260 122 L CA 0.021 54.838 54.840 -0.039 0.000 0.889 122 L CB -1.967 40.058 42.059 -0.056 0.000 1.821 122 L HN 0.550 nan 8.230 nan 0.000 0.884 123 E N 0.738 120.930 120.200 -0.013 0.000 2.493 123 E HA -0.043 4.307 4.350 -0.000 0.000 0.255 123 E C 1.129 177.727 176.600 -0.003 0.000 0.999 123 E CA 0.415 56.812 56.400 -0.005 0.000 0.934 123 E CB 0.969 30.673 29.700 0.006 0.000 0.940 123 E HN 0.241 nan 8.360 nan 0.000 0.473 124 E N 2.392 122.586 120.200 -0.009 0.000 2.147 124 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 124 E C 1.442 178.047 176.600 0.009 0.000 1.005 124 E CA 2.002 58.397 56.400 -0.008 0.000 0.810 124 E CB -0.070 29.624 29.700 -0.009 0.000 0.736 124 E HN 0.574 nan 8.360 nan 0.000 0.460 125 S N -0.878 114.831 115.700 0.014 0.000 2.414 125 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 125 S C 2.017 176.637 174.600 0.034 0.000 1.022 125 S CA 0.861 59.074 58.200 0.022 0.000 0.958 125 S CB -0.210 63.000 63.200 0.017 0.000 0.797 125 S HN 0.183 nan 8.310 nan 0.000 0.493 126 Q N 1.283 121.105 119.800 0.037 0.000 2.230 126 Q HA 0.229 4.569 4.340 -0.000 0.000 0.202 126 Q C 1.804 177.859 176.000 0.093 0.000 0.963 126 Q CA 1.127 56.962 55.803 0.052 0.000 0.866 126 Q CB -0.549 28.217 28.738 0.046 0.000 0.931 126 Q HN 0.680 nan 8.270 nan 0.000 0.452 127 I N 0.393 121.019 120.570 0.094 0.000 2.315 127 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 127 I C 1.610 177.853 176.117 0.211 0.000 1.117 127 I CA 0.918 62.317 61.300 0.165 0.000 1.404 127 I CB -0.095 37.916 38.000 0.018 0.000 1.071 127 I HN 0.170 nan 8.210 nan 0.000 0.419 128 E N 0.561 120.831 120.200 0.117 0.000 2.418 128 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 128 E C 1.849 178.499 176.600 0.084 0.000 1.026 128 E CA 0.742 57.203 56.400 0.102 0.000 0.862 128 E CB -0.079 29.657 29.700 0.060 0.000 0.799 128 E HN 0.470 nan 8.360 nan 0.000 0.518 129 K N 0.621 121.068 120.400 0.078 0.000 2.141 129 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 129 K C 1.510 178.127 176.600 0.029 0.000 1.045 129 K CA 0.417 56.729 56.287 0.042 0.000 0.971 129 K CB 0.326 32.843 32.500 0.027 0.000 0.795 129 K HN -0.173 nan 8.250 nan 0.000 0.459 130 E N 0.985 121.222 120.200 0.061 0.000 2.333 130 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 130 E C 1.818 178.332 176.600 -0.144 0.000 1.007 130 E CA 0.714 57.115 56.400 0.002 0.000 0.845 130 E CB -0.011 29.754 29.700 0.108 0.000 0.766 130 E HN 0.299 nan 8.360 nan 0.000 0.507 131 R N 0.224 120.705 120.500 -0.032 0.000 2.057 131 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 131 R C 2.344 178.599 176.300 -0.076 0.000 1.136 131 R CA 1.528 57.586 56.100 -0.069 0.000 0.952 131 R CB -0.475 29.904 30.300 0.132 0.000 0.848 131 R HN 0.180 nan 8.270 nan 0.000 0.430 132 G N -0.246 108.538 108.800 -0.027 0.000 2.422 132 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 132 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 132 G C 1.350 176.231 174.900 -0.032 0.000 1.140 132 G CA 0.662 45.748 45.100 -0.024 0.000 0.775 132 G HN 0.214 nan 8.290 nan 0.000 0.545 133 V N 1.095 120.986 119.914 -0.040 0.000 2.270 133 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 133 V C 2.772 178.870 176.094 0.007 0.000 1.043 133 V CA 1.440 63.721 62.300 -0.031 0.000 1.014 133 V CB -0.350 31.433 31.823 -0.067 0.000 0.645 133 V HN 0.378 nan 8.190 nan 0.000 0.447 134 I N -0.526 120.033 120.570 -0.017 0.000 2.127 134 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 134 I C 2.421 178.532 176.117 -0.011 0.000 1.075 134 I CA 1.658 62.954 61.300 -0.007 0.000 1.334 134 I CB -0.417 37.437 38.000 -0.242 0.000 1.040 134 I HN 0.257 nan 8.210 nan 0.000 0.405 135 L N 0.173 121.365 121.223 -0.052 0.000 2.137 135 L HA -0.301 4.039 4.340 -0.000 0.000 0.213 135 L C 2.748 179.610 176.870 -0.013 0.000 1.085 135 L CA 1.365 56.184 54.840 -0.034 0.000 0.760 135 L CB -0.543 41.494 42.059 -0.037 0.000 0.893 135 L HN 0.433 nan 8.230 nan 0.000 0.434 136 Q N 0.053 119.851 119.800 -0.005 0.000 2.020 136 Q HA -0.171 4.169 4.340 -0.000 0.000 0.198 136 Q C 2.034 178.043 176.000 0.014 0.000 0.974 136 Q CA 1.482 57.287 55.803 0.002 0.000 0.829 136 Q CB -0.174 28.564 28.738 -0.000 0.000 0.894 136 Q HN 0.582 nan 8.270 nan 0.000 0.433 137 E N 0.401 120.625 120.200 0.040 0.000 2.219 137 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 137 E C 2.143 178.762 176.600 0.033 0.000 0.998 137 E CA 0.647 57.084 56.400 0.063 0.000 0.818 137 E CB -0.159 29.630 29.700 0.148 0.000 0.741 137 E HN 0.300 nan 8.360 nan 0.000 0.477 138 L N 0.753 121.984 121.223 0.014 0.000 2.056 138 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 138 L C 2.308 179.165 176.870 -0.021 0.000 1.078 138 L CA 1.265 56.094 54.840 -0.018 0.000 0.749 138 L CB -0.241 41.802 42.059 -0.027 0.000 0.901 138 L HN 0.056 nan 8.230 nan 0.000 0.433 139 K N -0.203 120.191 120.400 -0.011 0.000 2.288 139 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 139 K C 1.834 178.427 176.600 -0.011 0.000 1.048 139 K CA 0.876 57.157 56.287 -0.011 0.000 0.956 139 K CB 0.110 32.606 32.500 -0.007 0.000 0.746 139 K HN 0.402 nan 8.250 nan 0.000 0.461 140 E N 0.497 120.694 120.200 -0.006 0.000 2.086 140 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 140 E C 1.833 178.424 176.600 -0.015 0.000 0.975 140 E CA 0.755 57.152 56.400 -0.005 0.000 0.813 140 E CB 0.036 29.739 29.700 0.005 0.000 0.768 140 E HN 0.210 nan 8.360 nan 0.000 0.457 141 M N 1.027 120.615 119.600 -0.020 0.000 2.460 141 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 141 M C 1.285 177.546 176.300 -0.064 0.000 1.071 141 M CA 0.904 56.180 55.300 -0.040 0.000 1.096 141 M CB -0.013 32.558 32.600 -0.049 0.000 1.408 141 M HN -0.054 nan 8.290 nan 0.000 0.463 142 D N 0.603 120.969 120.400 -0.056 0.000 2.348 142 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 142 D C 1.079 177.340 176.300 -0.064 0.000 0.970 142 D CA 0.808 54.768 54.000 -0.068 0.000 0.889 142 D CB 0.047 40.821 40.800 -0.044 0.000 0.912 142 D HN 0.222 nan 8.370 nan 0.000 0.524 143 N N 0.320 118.992 118.700 -0.048 0.000 2.238 143 N HA -0.015 4.725 4.740 -0.000 0.000 0.222 143 N C -0.657 174.826 175.510 -0.045 0.000 1.133 143 N CA 0.065 53.092 53.050 -0.038 0.000 0.854 143 N CB 0.678 39.154 38.487 -0.018 0.000 1.041 143 N HN 0.090 nan 8.380 nan 0.000 0.510 144 D N 1.247 121.606 120.400 -0.068 0.000 2.479 144 D HA 0.151 4.791 4.640 -0.000 0.000 0.247 144 D C 1.508 177.724 176.300 -0.139 0.000 1.119 144 D CA -0.421 53.536 54.000 -0.071 0.000 0.922 144 D CB 0.474 41.244 40.800 -0.051 0.000 1.014 144 D HN -0.242 nan 8.370 nan 0.000 0.510 145 M N 1.065 120.542 119.600 -0.205 0.000 2.124 145 M HA -0.208 4.272 4.480 -0.000 0.000 0.253 145 M C 1.818 177.813 176.300 -0.507 0.000 1.077 145 M CA 1.665 56.696 55.300 -0.448 0.000 1.085 145 M CB -1.786 30.336 32.600 -0.796 0.000 1.320 145 M HN 0.328 nan 8.290 nan 0.000 0.404 146 T N 0.559 114.915 114.554 -0.331 0.000 2.699 146 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 146 T C 1.753 176.467 174.700 0.023 0.000 1.036 146 T CA 1.679 63.743 62.100 -0.060 0.000 1.147 146 T CB -0.359 68.575 68.868 0.110 0.000 0.862 146 T HN 0.317 nan 8.240 nan 0.000 0.446 147 N N 0.828 119.496 118.700 -0.053 0.000 2.092 147 N HA -0.006 4.734 4.740 -0.000 0.000 0.189 147 N C 2.082 177.525 175.510 -0.112 0.000 1.040 147 N CA 0.776 53.797 53.050 -0.048 0.000 0.845 147 N CB -0.905 37.527 38.487 -0.091 0.000 1.017 147 N HN 0.179 nan 8.380 nan 0.000 0.426 148 V N 1.212 120.991 119.914 -0.226 0.000 2.613 148 V HA -0.250 3.870 4.120 -0.000 0.000 0.259 148 V C 2.060 177.856 176.094 -0.497 0.000 1.099 148 V CA 1.798 63.840 62.300 -0.430 0.000 1.115 148 V CB -0.968 30.606 31.823 -0.415 0.000 0.686 148 V HN 0.377 nan 8.190 nan 0.000 0.481 149 T N -0.698 113.716 114.554 -0.232 0.000 2.852 149 T HA 0.017 4.367 4.350 -0.000 0.000 0.256 149 T C 1.559 176.202 174.700 -0.095 0.000 1.038 149 T CA 1.093 63.111 62.100 -0.138 0.000 1.141 149 T CB -0.250 68.532 68.868 -0.142 0.000 0.869 149 T HN 0.393 nan 8.240 nan 0.000 0.439 150 F N 1.959 121.853 119.950 -0.094 0.000 2.234 150 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 150 F C 2.281 178.188 175.800 0.178 0.000 1.087 150 F CA 0.717 58.719 58.000 0.003 0.000 1.340 150 F CB -0.296 38.669 39.000 -0.059 0.000 1.031 150 F HN 0.100 nan 8.300 nan 0.000 0.500 151 D N -0.745 119.794 120.400 0.231 0.000 2.084 151 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 151 D C 2.325 178.808 176.300 0.304 0.000 0.985 151 D CA 1.429 55.545 54.000 0.193 0.000 0.826 151 D CB -0.815 39.995 40.800 0.016 0.000 0.978 151 D HN 0.343 nan 8.370 nan 0.000 0.456 152 Y N 0.389 120.737 120.300 0.082 0.000 2.193 152 Y HA -0.231 4.319 4.550 -0.000 0.000 0.285 152 Y C 2.458 178.381 175.900 0.039 0.000 1.166 152 Y CA -0.134 57.991 58.100 0.042 0.000 1.181 152 Y CB -0.070 38.391 38.460 0.001 0.000 0.976 152 Y HN -0.017 nan 8.280 nan 0.000 0.520 153 L N 0.186 121.524 121.223 0.191 0.000 1.955 153 L HA -0.276 4.063 4.340 -0.000 0.000 0.213 153 L C 2.007 178.924 176.870 0.078 0.000 1.072 153 L CA 2.088 56.959 54.840 0.050 0.000 0.755 153 L CB -1.086 40.925 42.059 -0.080 0.000 0.888 153 L HN 0.134 nan 8.230 nan 0.000 0.432 154 H N -0.258 118.930 119.070 0.196 0.000 2.265 154 H HA -0.139 4.417 4.556 -0.000 0.000 0.295 154 H C 2.200 177.673 175.328 0.241 0.000 1.084 154 H CA 2.086 58.328 56.048 0.322 0.000 1.261 154 H CB -0.715 29.262 29.762 0.358 0.000 1.360 154 H HN 0.542 nan 8.280 nan 0.000 0.487 155 A N -0.719 122.296 122.820 0.325 0.000 2.023 155 A HA -0.307 4.013 4.320 -0.000 0.000 0.223 155 A C 2.408 180.047 177.584 0.092 0.000 1.180 155 A CA 2.639 54.795 52.037 0.199 0.000 0.659 155 A CB -0.955 18.160 19.000 0.192 0.000 0.817 155 A HN 0.534 nan 8.150 nan 0.000 0.466 156 T N -2.539 112.034 114.554 0.031 0.000 3.038 156 T HA 0.382 4.732 4.350 -0.000 0.000 0.244 156 T C 2.006 176.593 174.700 -0.189 0.000 1.016 156 T CA 1.188 63.242 62.100 -0.078 0.000 1.098 156 T CB -0.351 68.453 68.868 -0.106 0.000 0.954 156 T HN 0.551 nan 8.240 nan 0.000 0.469 157 A N 0.634 123.314 122.820 -0.233 0.000 1.892 157 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 157 A C 1.236 178.414 177.584 -0.675 0.000 1.188 157 A CA 1.427 53.127 52.037 -0.560 0.000 0.631 157 A CB -0.753 17.970 19.000 -0.461 0.000 0.822 157 A HN 0.604 nan 8.150 nan 0.000 0.447 158 F N 0.668 120.658 119.950 0.067 0.000 2.850 158 F HA 0.195 4.721 4.527 -0.000 0.000 0.306 158 F C 0.708 176.536 175.800 0.046 0.000 1.162 158 F CA -0.586 57.476 58.000 0.103 0.000 1.327 158 F CB -0.067 39.043 39.000 0.183 0.000 0.953 158 F HN 0.354 nan 8.300 nan 0.000 0.507 159 Q N 0.083 119.927 119.800 0.073 0.000 2.326 159 Q HA 0.206 4.545 4.340 -0.000 0.000 0.314 159 Q C 1.195 177.230 176.000 0.060 0.000 1.091 159 Q CA 0.808 56.638 55.803 0.045 0.000 0.974 159 Q CB 0.362 29.078 28.738 -0.036 0.000 1.220 159 Q HN 0.556 nan 8.270 nan 0.000 0.398 160 G N 1.452 110.285 108.800 0.054 0.000 2.162 160 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 160 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 160 G C 0.218 175.154 174.900 0.061 0.000 0.976 160 G CA 0.621 45.749 45.100 0.045 0.000 0.655 160 G HN 1.258 nan 8.290 nan 0.000 0.533 161 T N -4.464 110.144 114.554 0.090 0.000 2.724 161 T HA 0.849 5.199 4.350 -0.000 0.000 0.274 161 T C 1.527 176.257 174.700 0.050 0.000 0.984 161 T CA 0.600 62.744 62.100 0.075 0.000 1.024 161 T CB 1.366 70.300 68.868 0.110 0.000 1.320 161 T HN 1.299 nan 8.240 nan 0.000 0.555 162 A N 0.048 122.866 122.820 -0.002 0.000 1.873 162 A HA 0.177 4.497 4.320 -0.000 0.000 0.215 162 A C 2.336 179.883 177.584 -0.062 0.000 1.186 162 A CA 1.159 53.171 52.037 -0.041 0.000 0.616 162 A CB -1.374 17.568 19.000 -0.097 0.000 0.823 162 A HN 0.786 nan 8.150 nan 0.000 0.442 163 L N -0.464 120.679 121.223 -0.132 0.000 2.351 163 L HA -0.206 4.134 4.340 -0.000 0.000 0.220 163 L C 2.502 179.429 176.870 0.096 0.000 1.127 163 L CA 0.664 55.388 54.840 -0.193 0.000 0.786 163 L CB -0.341 41.335 42.059 -0.638 0.000 0.914 163 L HN 0.463 nan 8.230 nan 0.000 0.443 164 A N -0.318 122.607 122.820 0.175 0.000 2.261 164 A HA 0.054 4.374 4.320 -0.000 0.000 0.208 164 A C 0.853 178.521 177.584 0.140 0.000 1.223 164 A CA 0.089 52.270 52.037 0.238 0.000 0.833 164 A CB -0.300 18.819 19.000 0.199 0.000 0.830 164 A HN 0.258 nan 8.150 nan 0.000 0.483 165 R N 0.368 120.908 120.500 0.066 0.000 2.604 165 R HA 0.424 4.764 4.340 -0.000 0.000 0.287 165 R C -0.156 176.132 176.300 -0.020 0.000 0.970 165 R CA -0.131 55.983 56.100 0.024 0.000 0.946 165 R CB 1.116 31.417 30.300 0.002 0.000 1.127 165 R HN 0.363 nan 8.270 nan 0.000 0.473 166 T N -1.639 112.898 114.554 -0.028 0.000 2.913 166 T HA 0.083 4.433 4.350 -0.000 0.000 0.297 166 T C 1.438 176.061 174.700 -0.128 0.000 1.029 166 T CA -0.843 61.207 62.100 -0.082 0.000 1.104 166 T CB 1.149 69.968 68.868 -0.083 0.000 0.964 166 T HN 0.235 nan 8.240 nan 0.000 0.532 167 V N 1.784 121.588 119.914 -0.185 0.000 2.667 167 V HA -0.064 4.056 4.120 -0.000 0.000 0.252 167 V C 2.375 178.252 176.094 -0.362 0.000 1.065 167 V CA 1.548 63.721 62.300 -0.212 0.000 1.083 167 V CB -0.953 30.749 31.823 -0.200 0.000 0.692 167 V HN 0.840 nan 8.190 nan 0.000 0.468 168 E N 0.222 120.132 120.200 -0.485 0.000 2.216 168 E HA 0.323 4.673 4.350 -0.000 0.000 0.192 168 E C 1.194 177.654 176.600 -0.233 0.000 0.988 168 E CA 0.764 56.789 56.400 -0.624 0.000 0.834 168 E CB -0.111 29.242 29.700 -0.578 0.000 0.772 168 E HN 0.618 nan 8.360 nan 0.000 0.479 169 G N -0.316 108.396 108.800 -0.147 0.000 2.710 169 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.668 169 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.668 169 G C 0.107 174.987 174.900 -0.034 0.000 1.320 169 G CA -0.534 44.532 45.100 -0.057 0.000 0.860 169 G HN 0.089 nan 8.290 nan 0.000 0.538 170 T N -0.342 114.213 114.554 0.000 0.000 2.667 170 T HA 0.452 4.802 4.350 -0.000 0.000 0.305 170 T C 1.899 176.602 174.700 0.004 0.000 1.022 170 T CA 0.762 62.869 62.100 0.011 0.000 0.995 170 T CB 0.679 69.566 68.868 0.032 0.000 1.026 170 T HN 0.771 nan 8.240 nan 0.000 0.527 171 T N 0.686 115.243 114.554 0.005 0.000 2.937 171 T HA -0.032 4.318 4.350 -0.000 0.000 0.260 171 T C 2.015 176.700 174.700 -0.025 0.000 1.051 171 T CA 0.546 62.639 62.100 -0.012 0.000 1.141 171 T CB -0.074 68.789 68.868 -0.009 0.000 0.879 171 T HN 0.450 nan 8.240 nan 0.000 0.459 172 E N 1.927 122.135 120.200 0.014 0.000 2.051 172 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 172 E C 2.111 178.745 176.600 0.057 0.000 0.991 172 E CA 1.078 57.506 56.400 0.046 0.000 0.799 172 E CB -0.525 29.274 29.700 0.164 0.000 0.748 172 E HN 0.388 nan 8.360 nan 0.000 0.449 173 N N 0.687 119.437 118.700 0.084 0.000 2.149 173 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 173 N C 1.788 177.367 175.510 0.115 0.000 1.019 173 N CA 0.682 53.795 53.050 0.106 0.000 0.857 173 N CB -0.299 38.240 38.487 0.086 0.000 0.997 173 N HN 0.082 nan 8.380 nan 0.000 0.426 174 I N 1.192 121.804 120.570 0.070 0.000 2.252 174 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 174 I C 1.645 177.814 176.117 0.087 0.000 1.102 174 I CA 1.297 62.657 61.300 0.100 0.000 1.385 174 I CB -0.155 37.832 38.000 -0.022 0.000 1.064 174 I HN 0.074 nan 8.210 nan 0.000 0.414 175 K N -0.768 119.566 120.400 -0.109 0.000 2.362 175 K HA -0.092 4.228 4.320 -0.000 0.000 0.200 175 K C 1.138 177.507 176.600 -0.386 0.000 1.046 175 K CA 0.950 57.056 56.287 -0.302 0.000 0.952 175 K CB -0.050 32.117 32.500 -0.555 0.000 0.753 175 K HN 0.465 nan 8.250 nan 0.000 0.466 176 H N -1.013 118.113 119.070 0.092 0.000 3.440 176 H HA 0.184 4.740 4.556 -0.000 0.000 0.259 176 H C 0.298 175.641 175.328 0.025 0.000 1.120 176 H CA -0.382 55.697 56.048 0.052 0.000 1.191 176 H CB 0.314 30.097 29.762 0.034 0.000 1.537 176 H HN -0.012 nan 8.280 nan 0.000 0.547 177 L N 2.633 123.931 121.223 0.126 0.000 2.593 177 L HA -0.051 4.289 4.340 -0.000 0.000 0.287 177 L C 0.362 177.161 176.870 -0.118 0.000 1.243 177 L CA 0.876 55.712 54.840 -0.008 0.000 0.890 177 L CB 0.406 42.430 42.059 -0.059 0.000 1.134 177 L HN 0.087 nan 8.230 nan 0.000 0.502 178 T N 3.327 117.812 114.554 -0.114 0.000 2.944 178 T HA 0.193 4.543 4.350 -0.000 0.000 0.284 178 T C 1.098 175.695 174.700 -0.172 0.000 1.010 178 T CA -0.748 61.281 62.100 -0.119 0.000 1.025 178 T CB 1.839 70.671 68.868 -0.059 0.000 1.079 178 T HN 0.546 nan 8.240 nan 0.000 0.516 179 R N 0.812 121.227 120.500 -0.141 0.000 2.139 179 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 179 R C 2.117 178.353 176.300 -0.107 0.000 1.145 179 R CA 1.784 57.804 56.100 -0.133 0.000 0.976 179 R CB -0.869 29.379 30.300 -0.086 0.000 0.866 179 R HN 0.754 nan 8.270 nan 0.000 0.449 180 A N 1.619 124.389 122.820 -0.083 0.000 1.829 180 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 180 A C 1.689 179.237 177.584 -0.060 0.000 1.207 180 A CA 2.127 54.127 52.037 -0.062 0.000 0.622 180 A CB -0.996 17.976 19.000 -0.046 0.000 0.846 180 A HN 0.462 nan 8.150 nan 0.000 0.447 181 D N 0.397 120.764 120.400 -0.055 0.000 2.149 181 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 181 D C 1.764 178.050 176.300 -0.025 0.000 1.001 181 D CA 1.559 55.543 54.000 -0.027 0.000 0.849 181 D CB -0.480 40.306 40.800 -0.023 0.000 0.939 181 D HN 0.441 nan 8.370 nan 0.000 0.449 182 L N 0.468 121.630 121.223 -0.102 0.000 1.989 182 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 182 L C 2.621 179.459 176.870 -0.053 0.000 1.071 182 L CA 1.309 56.079 54.840 -0.116 0.000 0.749 182 L CB -0.656 41.264 42.059 -0.231 0.000 0.890 182 L HN 0.100 nan 8.230 nan 0.000 0.431 183 A N -0.416 122.362 122.820 -0.069 0.000 1.849 183 A HA -0.329 3.991 4.320 -0.000 0.000 0.217 183 A C 2.533 180.085 177.584 -0.054 0.000 1.202 183 A CA 2.523 54.525 52.037 -0.059 0.000 0.629 183 A CB -1.175 17.790 19.000 -0.058 0.000 0.834 183 A HN 0.424 nan 8.150 nan 0.000 0.447 184 S N -1.791 113.881 115.700 -0.046 0.000 2.378 184 S HA -0.311 4.158 4.470 -0.000 0.000 0.229 184 S C 1.878 176.429 174.600 -0.081 0.000 1.052 184 S CA 2.213 60.377 58.200 -0.059 0.000 1.084 184 S CB -0.738 62.440 63.200 -0.037 0.000 0.950 184 S HN 0.675 nan 8.310 nan 0.000 0.440 185 Y N 2.029 122.252 120.300 -0.129 0.000 2.102 185 Y HA -0.217 4.333 4.550 -0.000 0.000 0.280 185 Y C 1.982 177.721 175.900 -0.267 0.000 1.178 185 Y CA 2.306 60.345 58.100 -0.102 0.000 1.146 185 Y CB -0.501 37.911 38.460 -0.079 0.000 0.968 185 Y HN 0.384 nan 8.280 nan 0.000 0.504 186 I N -0.028 120.424 120.570 -0.197 0.000 2.127 186 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 186 I C 1.954 177.893 176.117 -0.297 0.000 1.075 186 I CA 1.788 62.818 61.300 -0.449 0.000 1.334 186 I CB -0.641 37.246 38.000 -0.189 0.000 1.040 186 I HN 0.252 nan 8.210 nan 0.000 0.405 187 D N 0.613 120.900 120.400 -0.187 0.000 2.178 187 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 187 D C 2.178 178.352 176.300 -0.209 0.000 0.974 187 D CA 1.682 55.598 54.000 -0.141 0.000 0.841 187 D CB -0.174 40.562 40.800 -0.106 0.000 0.953 187 D HN 0.397 nan 8.370 nan 0.000 0.478 188 T N -0.237 114.107 114.554 -0.349 0.000 2.937 188 T HA -0.042 4.307 4.350 -0.000 0.000 0.260 188 T C 1.564 175.863 174.700 -0.668 0.000 1.051 188 T CA 0.790 62.579 62.100 -0.518 0.000 1.141 188 T CB 0.143 68.593 68.868 -0.697 0.000 0.879 188 T HN 0.291 nan 8.240 nan 0.000 0.459 189 H N -0.563 118.246 119.070 -0.435 0.000 2.545 189 H HA 0.291 4.847 4.556 -0.000 0.000 0.283 189 H C 0.377 175.660 175.328 -0.076 0.000 0.997 189 H CA -0.146 55.664 56.048 -0.398 0.000 1.269 189 H CB -0.020 29.278 29.762 -0.774 0.000 1.451 189 H HN 0.357 nan 8.280 nan 0.000 0.508 190 F N 3.026 122.925 119.950 -0.084 0.000 2.678 190 F HA 0.158 4.685 4.527 -0.000 0.000 0.358 190 F C 0.368 176.123 175.800 -0.075 0.000 1.256 190 F CA -0.084 57.885 58.000 -0.052 0.000 1.278 190 F CB -0.130 38.860 39.000 -0.016 0.000 1.681 190 F HN -0.226 nan 8.300 nan 0.000 0.661 191 K N 0.508 120.966 120.400 0.095 0.000 2.316 191 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 191 K C 0.653 177.237 176.600 -0.026 0.000 0.934 191 K CA -0.581 55.713 56.287 0.013 0.000 0.802 191 K CB 2.037 34.528 32.500 -0.014 0.000 1.171 191 K HN 0.319 nan 8.250 nan 0.000 0.426 192 A N 4.049 126.836 122.820 -0.055 0.000 1.915 192 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 192 A C -0.504 177.048 177.584 -0.052 0.000 1.198 192 A CA 1.824 53.809 52.037 -0.087 0.000 0.647 192 A CB -1.422 17.537 19.000 -0.068 0.000 0.825 192 A HN 0.647 nan 8.150 nan 0.000 0.456 193 P HA -0.144 nan 4.420 nan 0.000 0.222 193 P C 0.702 178.004 177.300 0.004 0.000 1.147 193 P CA 1.176 64.273 63.100 -0.005 0.000 0.790 193 P CB -0.143 31.558 31.700 0.002 0.000 0.780 194 R N -1.198 119.300 120.500 -0.004 0.000 2.552 194 R HA 0.392 4.732 4.340 -0.000 0.000 0.314 194 R C 0.691 176.989 176.300 -0.003 0.000 1.041 194 R CA -0.055 56.048 56.100 0.005 0.000 1.076 194 R CB 0.075 30.374 30.300 -0.001 0.000 1.290 194 R HN 0.259 nan 8.270 nan 0.000 0.563 195 M N 0.292 119.877 119.600 -0.026 0.000 2.572 195 M HA 0.450 4.929 4.480 -0.000 0.000 0.299 195 M C -1.081 175.209 176.300 -0.017 0.000 1.205 195 M CA -1.100 54.173 55.300 -0.046 0.000 0.876 195 M CB 3.004 35.513 32.600 -0.150 0.000 1.728 195 M HN -0.279 nan 8.290 nan 0.000 0.458 196 V N 2.737 122.680 119.914 0.048 0.000 2.623 196 V HA 0.404 4.524 4.120 -0.000 0.000 0.304 196 V C -1.203 175.000 176.094 0.180 0.000 1.054 196 V CA -0.703 61.661 62.300 0.106 0.000 0.882 196 V CB 2.256 34.166 31.823 0.145 0.000 1.002 196 V HN 0.681 nan 8.190 nan 0.000 0.424 197 L N 5.001 126.323 121.223 0.165 0.000 2.255 197 L HA 0.823 5.163 4.340 -0.000 0.000 0.289 197 L C 0.371 177.402 176.870 0.269 0.000 1.046 197 L CA 0.215 55.205 54.840 0.250 0.000 0.816 197 L CB 0.769 43.019 42.059 0.319 0.000 1.197 197 L HN 0.805 nan 8.230 nan 0.000 0.427 198 A N 4.500 127.543 122.820 0.372 0.000 2.317 198 A HA 0.941 5.260 4.320 -0.000 0.000 0.327 198 A C -0.668 177.084 177.584 0.279 0.000 1.178 198 A CA -0.065 52.143 52.037 0.286 0.000 0.817 198 A CB 1.194 20.314 19.000 0.200 0.000 1.189 198 A HN 0.938 nan 8.150 nan 0.000 0.489 199 A N 0.924 123.844 122.820 0.165 0.000 2.422 199 A HA 0.879 5.199 4.320 -0.000 0.000 0.302 199 A C -0.423 177.206 177.584 0.075 0.000 1.041 199 A CA 0.079 52.196 52.037 0.134 0.000 0.708 199 A CB 1.445 20.518 19.000 0.121 0.000 1.257 199 A HN 2.429 nan 8.150 nan 0.000 0.414 200 A N 1.089 123.946 122.820 0.061 0.000 2.427 200 A HA 0.979 5.299 4.320 -0.000 0.000 0.298 200 A C 0.164 177.762 177.584 0.022 0.000 1.036 200 A CA 0.255 52.306 52.037 0.023 0.000 0.701 200 A CB 1.084 20.082 19.000 -0.002 0.000 1.250 200 A HN 2.838 nan 8.150 nan 0.000 0.412 201 G N 0.222 109.029 108.800 0.011 0.000 2.260 201 G HA2 0.477 4.437 3.960 -0.000 0.000 0.250 201 G HA3 0.477 4.437 3.960 -0.000 0.000 0.250 201 G C 0.209 175.113 174.900 0.007 0.000 1.340 201 G CA 0.029 45.134 45.100 0.008 0.000 1.056 201 G HN 1.799 nan 8.290 nan 0.000 0.471 202 G N 0.402 109.204 108.800 0.004 0.000 3.064 202 G HA2 0.571 4.531 3.960 -0.000 0.000 0.286 202 G HA3 0.571 4.531 3.960 -0.000 0.000 0.286 202 G C -0.147 174.758 174.900 0.008 0.000 0.834 202 G CA 0.091 45.194 45.100 0.004 0.000 1.856 202 G HN 0.711 nan 8.290 nan 0.000 0.559 203 I N 0.013 120.593 120.570 0.018 0.000 2.802 203 I HA 0.295 4.465 4.170 -0.000 0.000 0.298 203 I C -0.187 175.953 176.117 0.039 0.000 1.176 203 I CA -0.999 60.316 61.300 0.024 0.000 1.025 203 I CB 2.590 40.609 38.000 0.031 0.000 1.243 203 I HN 0.221 nan 8.210 nan 0.000 0.424 204 S N 2.385 118.107 115.700 0.037 0.000 2.430 204 S HA 0.163 4.633 4.470 -0.000 0.000 0.289 204 S C 0.985 175.632 174.600 0.079 0.000 1.143 204 S CA -0.135 58.096 58.200 0.052 0.000 1.067 204 S CB 0.157 63.374 63.200 0.029 0.000 0.964 204 S HN 0.707 nan 8.310 nan 0.000 0.485 205 H N 5.558 124.633 119.070 0.008 0.000 2.362 205 H HA -0.157 4.399 4.556 -0.000 0.000 0.294 205 H C 1.619 176.957 175.328 0.017 0.000 1.113 205 H CA 2.704 58.761 56.048 0.015 0.000 1.253 205 H CB 0.086 29.855 29.762 0.011 0.000 1.363 205 H HN 0.696 nan 8.280 nan 0.000 0.494 206 K N 0.246 120.628 120.400 -0.030 0.000 1.971 206 K HA -0.191 4.129 4.320 -0.000 0.000 0.221 206 K C 2.234 178.779 176.600 -0.091 0.000 1.050 206 K CA 1.881 58.115 56.287 -0.088 0.000 0.967 206 K CB -0.293 32.199 32.500 -0.014 0.000 0.733 206 K HN 0.474 nan 8.250 nan 0.000 0.445 207 E N 0.849 121.024 120.200 -0.041 0.000 2.108 207 E HA -0.276 4.074 4.350 -0.000 0.000 0.203 207 E C 2.072 178.644 176.600 -0.047 0.000 1.022 207 E CA 1.570 57.950 56.400 -0.034 0.000 0.823 207 E CB -0.311 29.379 29.700 -0.016 0.000 0.744 207 E HN 0.156 nan 8.360 nan 0.000 0.456 208 L N 0.829 122.021 121.223 -0.053 0.000 1.955 208 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 208 L C 2.426 179.250 176.870 -0.076 0.000 1.072 208 L CA 1.633 56.445 54.840 -0.047 0.000 0.755 208 L CB -0.884 41.168 42.059 -0.010 0.000 0.888 208 L HN 0.066 nan 8.230 nan 0.000 0.432 209 V N 0.042 119.846 119.914 -0.184 0.000 2.527 209 V HA -0.327 3.793 4.120 -0.000 0.000 0.255 209 V C 2.158 178.205 176.094 -0.078 0.000 1.081 209 V CA 2.419 64.614 62.300 -0.175 0.000 1.092 209 V CB -0.645 30.963 31.823 -0.358 0.000 0.673 209 V HN 0.626 nan 8.190 nan 0.000 0.470 210 D N 0.197 120.553 120.400 -0.073 0.000 2.091 210 D HA -0.048 4.592 4.640 -0.000 0.000 0.199 210 D C 2.257 178.539 176.300 -0.030 0.000 0.980 210 D CA 1.563 55.535 54.000 -0.046 0.000 0.831 210 D CB -0.317 40.458 40.800 -0.042 0.000 0.987 210 D HN 0.543 nan 8.370 nan 0.000 0.460 211 A N 1.407 124.217 122.820 -0.017 0.000 1.948 211 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 211 A C 2.299 179.890 177.584 0.012 0.000 1.177 211 A CA 2.406 54.464 52.037 0.036 0.000 0.636 211 A CB -0.631 18.364 19.000 -0.008 0.000 0.815 211 A HN 0.259 nan 8.150 nan 0.000 0.449 212 A N -0.375 122.412 122.820 -0.056 0.000 1.845 212 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 212 A C 2.201 179.796 177.584 0.019 0.000 1.195 212 A CA 1.574 53.568 52.037 -0.072 0.000 0.616 212 A CB -0.550 18.582 19.000 0.220 0.000 0.832 212 A HN 0.525 nan 8.150 nan 0.000 0.443 213 R N -0.942 119.577 120.500 0.032 0.000 2.133 213 R HA -0.243 4.097 4.340 -0.000 0.000 0.247 213 R C 2.540 178.815 176.300 -0.041 0.000 1.151 213 R CA 2.042 58.152 56.100 0.016 0.000 0.971 213 R CB -0.287 30.007 30.300 -0.010 0.000 0.866 213 R HN 0.782 nan 8.270 nan 0.000 0.447 214 Q N -0.897 118.834 119.800 -0.115 0.000 2.083 214 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 214 Q C 1.086 176.839 176.000 -0.412 0.000 0.969 214 Q CA 1.596 57.227 55.803 -0.286 0.000 0.838 214 Q CB 0.238 28.730 28.738 -0.411 0.000 0.900 214 Q HN 0.547 nan 8.270 nan 0.000 0.436 215 H N -2.249 116.712 119.070 -0.182 0.000 2.654 215 H HA 0.169 4.725 4.556 -0.000 0.000 0.264 215 H C -0.289 174.975 175.328 -0.106 0.000 0.954 215 H CA 0.004 55.931 56.048 -0.202 0.000 1.199 215 H CB 0.450 30.017 29.762 -0.325 0.000 1.446 215 H HN 0.082 nan 8.280 nan 0.000 0.516 216 F N 2.786 122.790 119.950 0.091 0.000 2.660 216 F HA 0.178 4.705 4.527 -0.000 0.000 0.342 216 F C 0.612 176.424 175.800 0.019 0.000 1.195 216 F CA -0.966 57.063 58.000 0.049 0.000 1.300 216 F CB 0.074 39.099 39.000 0.043 0.000 1.616 216 F HN 0.131 nan 8.300 nan 0.000 0.592 217 S N 0.393 116.199 115.700 0.177 0.000 2.646 217 S HA 0.815 5.285 4.470 -0.000 0.000 0.273 217 S C 0.410 175.057 174.600 0.078 0.000 1.168 217 S CA -0.155 58.096 58.200 0.086 0.000 1.013 217 S CB 1.355 64.577 63.200 0.038 0.000 1.098 217 S HN 0.789 nan 8.310 nan 0.000 0.544 218 G N -0.900 107.928 108.800 0.045 0.000 3.295 218 G HA2 0.053 4.013 3.960 -0.000 0.000 0.686 218 G HA3 0.053 4.013 3.960 -0.000 0.000 0.686 218 G C -0.832 174.070 174.900 0.002 0.000 0.958 218 G CA -0.461 44.666 45.100 0.045 0.000 0.787 218 G HN 1.269 nan 8.290 nan 0.000 0.523 219 V N 2.384 122.257 119.914 -0.068 0.000 2.581 219 V HA 0.790 4.910 4.120 -0.000 0.000 0.303 219 V C 0.904 176.836 176.094 -0.269 0.000 1.041 219 V CA -0.190 62.004 62.300 -0.177 0.000 0.907 219 V CB 2.023 33.686 31.823 -0.266 0.000 0.994 219 V HN 1.460 nan 8.190 nan 0.000 0.442 220 S N 2.556 118.148 115.700 -0.180 0.000 2.545 220 S HA 0.522 4.992 4.470 -0.000 0.000 0.275 220 S C 0.220 174.707 174.600 -0.187 0.000 1.299 220 S CA -0.432 57.721 58.200 -0.078 0.000 1.048 220 S CB 0.684 63.880 63.200 -0.007 0.000 0.938 220 S HN 0.442 nan 8.310 nan 0.000 0.496 221 F N 1.512 121.471 119.950 0.015 0.000 2.208 221 F HA 0.111 4.638 4.527 -0.000 0.000 0.282 221 F C 2.118 177.949 175.800 0.051 0.000 1.071 221 F CA 0.568 58.585 58.000 0.027 0.000 1.228 221 F CB -1.186 37.826 39.000 0.021 0.000 1.088 221 F HN 0.650 nan 8.300 nan 0.000 0.512 222 T N -1.130 113.589 114.554 0.274 0.000 2.667 222 T HA -0.017 4.333 4.350 -0.000 0.000 0.305 222 T C 0.766 175.579 174.700 0.189 0.000 1.022 222 T CA 0.138 62.370 62.100 0.219 0.000 0.995 222 T CB 0.148 69.089 68.868 0.122 0.000 1.026 222 T HN 0.470 nan 8.240 nan 0.000 0.527 223 Y N -0.685 119.643 120.300 0.048 0.000 2.397 223 Y HA 0.374 4.924 4.550 -0.000 0.000 0.292 223 Y C 2.337 178.255 175.900 0.030 0.000 1.115 223 Y CA -0.080 58.040 58.100 0.033 0.000 1.208 223 Y CB -0.324 38.153 38.460 0.028 0.000 1.046 223 Y HN 0.446 nan 8.280 nan 0.000 0.552 224 K N 0.978 120.847 120.400 -0.886 0.000 2.281 224 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 224 K C 1.490 177.938 176.600 -0.253 0.000 1.046 224 K CA 1.753 57.651 56.287 -0.649 0.000 0.938 224 K CB -0.119 32.005 32.500 -0.625 0.000 0.737 224 K HN 0.588 nan 8.250 nan 0.000 0.458 225 E N 0.600 120.712 120.200 -0.147 0.000 2.158 225 E HA -0.101 4.248 4.350 -0.000 0.000 0.191 225 E C 0.419 176.997 176.600 -0.038 0.000 0.982 225 E CA 0.813 57.176 56.400 -0.063 0.000 0.823 225 E CB 0.218 29.916 29.700 -0.004 0.000 0.766 225 E HN 0.337 nan 8.360 nan 0.000 0.468 226 D N 0.146 120.533 120.400 -0.022 0.000 2.427 226 D HA 0.149 4.789 4.640 -0.000 0.000 0.224 226 D C -0.305 176.003 176.300 0.013 0.000 1.157 226 D CA -0.002 54.000 54.000 0.004 0.000 0.828 226 D CB 0.565 41.378 40.800 0.022 0.000 0.974 226 D HN -0.027 nan 8.370 nan 0.000 0.498 227 A N 1.027 123.840 122.820 -0.012 0.000 2.249 227 A HA 0.373 4.693 4.320 -0.000 0.000 0.314 227 A C 0.052 177.644 177.584 0.013 0.000 1.290 227 A CA -0.693 51.348 52.037 0.006 0.000 0.893 227 A CB 1.192 20.176 19.000 -0.027 0.000 1.165 227 A HN 0.115 nan 8.150 nan 0.000 0.530 228 V N 6.603 126.540 119.914 0.038 0.000 2.370 228 V HA 0.299 4.419 4.120 -0.000 0.000 0.257 228 V C -1.674 174.463 176.094 0.071 0.000 1.064 228 V CA -1.675 60.658 62.300 0.056 0.000 0.975 228 V CB 0.320 32.182 31.823 0.065 0.000 1.067 228 V HN 0.825 nan 8.190 nan 0.000 0.485 229 P HA 0.181 nan 4.420 nan 0.000 0.263 229 P C -0.194 177.168 177.300 0.104 0.000 1.195 229 P CA 0.060 63.210 63.100 0.083 0.000 0.762 229 P CB 0.729 32.481 31.700 0.087 0.000 0.799 230 I N 3.294 123.908 120.570 0.075 0.000 2.474 230 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 230 I C 0.975 177.115 176.117 0.037 0.000 1.048 230 I CA -0.751 60.586 61.300 0.063 0.000 1.383 230 I CB 0.592 38.625 38.000 0.054 0.000 1.412 230 I HN 0.210 nan 8.210 nan 0.000 0.531 231 L N 7.782 129.006 121.223 0.001 0.000 2.326 231 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 231 L C -1.748 175.098 176.870 -0.041 0.000 1.092 231 L CA -1.718 53.085 54.840 -0.062 0.000 0.810 231 L CB 0.773 42.717 42.059 -0.193 0.000 1.153 231 L HN 0.430 nan 8.230 nan 0.000 0.439 232 P HA 0.021 nan 4.420 nan 0.000 0.267 232 P C -0.521 176.766 177.300 -0.021 0.000 1.209 232 P CA -0.272 62.819 63.100 -0.014 0.000 0.763 232 P CB 0.548 32.242 31.700 -0.009 0.000 0.816 233 R N 2.750 123.253 120.500 0.006 0.000 2.698 233 R HA 0.085 4.425 4.340 -0.000 0.000 0.266 233 R C -0.588 175.733 176.300 0.035 0.000 1.026 233 R CA 0.118 56.230 56.100 0.021 0.000 1.102 233 R CB 0.103 30.433 30.300 0.049 0.000 0.978 233 R HN 0.517 nan 8.270 nan 0.000 0.436 234 C N 4.731 124.059 119.300 0.046 0.000 2.295 234 C HA 0.338 4.798 4.460 -0.000 0.000 0.331 234 C C 0.369 175.517 174.990 0.264 0.000 1.280 234 C CA -0.588 58.493 59.018 0.106 0.000 1.746 234 C CB 0.460 28.184 27.740 -0.026 0.000 2.328 234 C HN 0.770 nan 8.230 nan 0.000 0.521 235 R N 3.112 123.766 120.500 0.257 0.000 2.265 235 R HA 0.326 4.666 4.340 -0.000 0.000 0.314 235 R C -0.792 175.706 176.300 0.330 0.000 1.053 235 R CA -0.294 55.963 56.100 0.261 0.000 0.931 235 R CB 0.448 30.836 30.300 0.146 0.000 1.024 235 R HN 0.665 nan 8.270 nan 0.000 0.457 236 F N 2.782 122.818 119.950 0.143 0.000 2.399 236 F HA 0.273 4.800 4.527 -0.000 0.000 0.342 236 F C -0.576 175.201 175.800 -0.038 0.000 1.106 236 F CA 0.482 58.471 58.000 -0.019 0.000 1.196 236 F CB 1.499 40.484 39.000 -0.025 0.000 1.163 236 F HN 0.421 nan 8.300 nan 0.000 0.547 237 T N 4.379 118.421 114.554 -0.854 0.000 3.031 237 T HA 0.379 4.729 4.350 -0.000 0.000 0.305 237 T C -0.144 174.126 174.700 -0.716 0.000 0.985 237 T CA -0.553 61.212 62.100 -0.558 0.000 1.008 237 T CB 1.085 69.761 68.868 -0.321 0.000 1.005 237 T HN 0.929 nan 8.240 nan 0.000 0.444 238 G N 2.731 111.280 108.800 -0.418 0.000 2.307 238 G HA2 0.464 4.424 3.960 -0.000 0.000 0.271 238 G HA3 0.464 4.424 3.960 -0.000 0.000 0.271 238 G C 0.212 174.919 174.900 -0.321 0.000 1.191 238 G CA 0.110 45.074 45.100 -0.227 0.000 1.024 238 G HN 0.941 nan 8.290 nan 0.000 0.441 239 S N 1.306 116.833 115.700 -0.289 0.000 2.694 239 S HA 0.771 5.241 4.470 -0.000 0.000 0.273 239 S C -0.964 173.555 174.600 -0.135 0.000 1.180 239 S CA -0.699 57.275 58.200 -0.377 0.000 0.864 239 S CB 1.852 64.867 63.200 -0.308 0.000 1.198 239 S HN 0.995 nan 8.310 nan 0.000 0.499 240 E N -0.230 119.893 120.200 -0.128 0.000 2.412 240 E HA 0.772 5.122 4.350 -0.000 0.000 0.279 240 E C -1.561 174.998 176.600 -0.067 0.000 0.984 240 E CA -1.090 55.301 56.400 -0.014 0.000 0.788 240 E CB 1.946 31.725 29.700 0.133 0.000 1.277 240 E HN 0.820 nan 8.360 nan 0.000 0.455 241 I N 0.888 121.419 120.570 -0.065 0.000 2.534 241 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 241 I C -1.509 174.557 176.117 -0.084 0.000 1.077 241 I CA -0.799 60.428 61.300 -0.121 0.000 1.051 241 I CB 1.363 39.236 38.000 -0.212 0.000 1.234 241 I HN 0.563 nan 8.210 nan 0.000 0.425 242 R N 6.458 126.912 120.500 -0.078 0.000 2.435 242 R HA 0.607 4.947 4.340 -0.000 0.000 0.308 242 R C -0.900 175.383 176.300 -0.028 0.000 0.975 242 R CA -0.753 55.332 56.100 -0.025 0.000 0.867 242 R CB 1.967 32.266 30.300 -0.002 0.000 1.171 242 R HN 0.644 nan 8.270 nan 0.000 0.470 243 A N 4.062 126.895 122.820 0.022 0.000 2.444 243 A HA 0.272 4.592 4.320 -0.000 0.000 0.332 243 A C -0.012 177.617 177.584 0.076 0.000 1.430 243 A CA -0.510 51.565 52.037 0.062 0.000 0.975 243 A CB 0.178 19.309 19.000 0.219 0.000 1.147 243 A HN 0.692 nan 8.150 nan 0.000 0.524 244 R N 1.932 122.461 120.500 0.048 0.000 2.297 244 R HA 0.428 4.768 4.340 -0.000 0.000 0.308 244 R C -1.586 174.743 176.300 0.049 0.000 1.029 244 R CA -0.257 55.873 56.100 0.049 0.000 0.929 244 R CB 0.768 31.089 30.300 0.035 0.000 1.046 244 R HN 0.578 nan 8.270 nan 0.000 0.461 245 D N 2.903 123.335 120.400 0.053 0.000 2.319 245 D HA 0.097 4.737 4.640 -0.000 0.000 0.237 245 D C -0.545 175.783 176.300 0.047 0.000 1.353 245 D CA -0.408 53.620 54.000 0.047 0.000 0.992 245 D CB 1.130 41.961 40.800 0.051 0.000 1.368 245 D HN 0.509 nan 8.370 nan 0.000 0.564 246 D N 1.872 122.296 120.400 0.040 0.000 2.350 246 D HA -0.040 4.600 4.640 -0.000 0.000 0.216 246 D C 1.685 178.008 176.300 0.038 0.000 0.968 246 D CA 0.546 54.570 54.000 0.039 0.000 0.894 246 D CB 0.340 41.160 40.800 0.033 0.000 0.909 246 D HN 0.511 nan 8.370 nan 0.000 0.520 247 A N 0.219 123.061 122.820 0.036 0.000 2.167 247 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 247 A C 1.202 178.808 177.584 0.037 0.000 1.151 247 A CA 0.105 52.162 52.037 0.033 0.000 0.735 247 A CB -0.027 18.990 19.000 0.028 0.000 0.802 247 A HN 0.125 nan 8.150 nan 0.000 0.467 248 L N 0.466 121.716 121.223 0.045 0.000 2.436 248 L HA 0.118 4.458 4.340 -0.000 0.000 0.265 248 L C -0.767 176.133 176.870 0.051 0.000 1.168 248 L CA -1.000 53.871 54.840 0.051 0.000 0.815 248 L CB 0.598 42.698 42.059 0.068 0.000 1.109 248 L HN 0.173 nan 8.230 nan 0.000 0.462 249 P HA -0.070 nan 4.420 nan 0.000 0.214 249 P C 0.197 177.519 177.300 0.038 0.000 1.162 249 P CA 1.168 64.290 63.100 0.036 0.000 0.874 249 P CB 0.276 31.988 31.700 0.020 0.000 0.784 250 V N -4.186 115.747 119.914 0.032 0.000 3.074 250 V HA 0.901 5.021 4.120 -0.000 0.000 0.314 250 V C -0.797 175.345 176.094 0.081 0.000 1.117 250 V CA -1.329 60.986 62.300 0.024 0.000 1.014 250 V CB 1.391 33.140 31.823 -0.123 0.000 1.057 250 V HN 0.222 nan 8.190 nan 0.000 0.438 251 A N 1.289 124.155 122.820 0.077 0.000 2.320 251 A HA 0.809 5.129 4.320 -0.000 0.000 0.334 251 A C -0.497 177.113 177.584 0.044 0.000 1.147 251 A CA -0.659 51.447 52.037 0.115 0.000 0.820 251 A CB 0.809 19.877 19.000 0.113 0.000 1.218 251 A HN 1.045 nan 8.150 nan 0.000 0.482 252 H N 0.317 119.413 119.070 0.043 0.000 2.489 252 H HA 0.573 5.129 4.556 -0.000 0.000 0.343 252 H C -1.373 173.890 175.328 -0.108 0.000 1.086 252 H CA -0.339 55.714 56.048 0.007 0.000 1.198 252 H CB 1.943 31.780 29.762 0.126 0.000 1.490 252 H HN 0.364 nan 8.280 nan 0.000 0.504 253 V N 2.142 121.879 119.914 -0.295 0.000 2.623 253 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 253 V C -0.563 175.248 176.094 -0.470 0.000 1.054 253 V CA -0.755 61.263 62.300 -0.469 0.000 0.882 253 V CB 1.648 32.983 31.823 -0.814 0.000 1.002 253 V HN 0.898 nan 8.190 nan 0.000 0.424 254 A N 5.101 127.765 122.820 -0.259 0.000 2.343 254 A HA 0.929 5.249 4.320 -0.000 0.000 0.308 254 A C -1.437 175.968 177.584 -0.299 0.000 1.092 254 A CA -0.463 51.429 52.037 -0.241 0.000 0.751 254 A CB 1.435 20.251 19.000 -0.307 0.000 1.203 254 A HN 0.811 nan 8.150 nan 0.000 0.452 255 L N 2.142 123.052 121.223 -0.521 0.000 2.381 255 L HA 0.949 5.289 4.340 -0.000 0.000 0.268 255 L C -0.149 176.529 176.870 -0.321 0.000 0.997 255 L CA 0.188 54.724 54.840 -0.506 0.000 0.818 255 L CB 1.933 43.474 42.059 -0.862 0.000 1.310 255 L HN 1.231 nan 8.230 nan 0.000 0.416 256 A N 3.268 126.120 122.820 0.053 0.000 2.612 256 A HA 0.764 5.084 4.320 -0.000 0.000 0.293 256 A C -1.412 176.394 177.584 0.370 0.000 1.075 256 A CA -0.155 52.064 52.037 0.303 0.000 0.680 256 A CB 1.364 20.581 19.000 0.362 0.000 1.279 256 A HN 1.057 nan 8.150 nan 0.000 0.411 257 V N -1.420 118.662 119.914 0.280 0.000 3.096 257 V HA 0.733 4.853 4.120 -0.000 0.000 0.319 257 V C 0.181 176.057 176.094 -0.364 0.000 1.103 257 V CA -0.820 61.502 62.300 0.036 0.000 1.016 257 V CB 1.490 33.292 31.823 -0.034 0.000 1.090 257 V HN 0.988 nan 8.190 nan 0.000 0.449 258 E N 0.663 120.347 120.200 -0.860 0.000 2.338 258 E HA 0.476 4.826 4.350 -0.000 0.000 0.272 258 E C 0.196 176.657 176.600 -0.232 0.000 1.029 258 E CA 0.118 56.008 56.400 -0.850 0.000 0.872 258 E CB 1.132 30.269 29.700 -0.937 0.000 1.015 258 E HN 1.087 nan 8.360 nan 0.000 0.417 259 G N 3.693 112.419 108.800 -0.124 0.000 2.462 259 G HA2 0.246 4.206 3.960 -0.000 0.000 0.319 259 G HA3 0.246 4.206 3.960 -0.000 0.000 0.319 259 G C -1.731 173.154 174.900 -0.026 0.000 1.171 259 G CA -1.022 44.019 45.100 -0.098 0.000 0.920 259 G HN 0.447 nan 8.290 nan 0.000 0.499 260 P HA 0.106 nan 4.420 nan 0.000 0.215 260 P C 0.824 178.141 177.300 0.028 0.000 1.157 260 P CA 1.509 64.645 63.100 0.060 0.000 0.859 260 P CB 0.274 32.003 31.700 0.049 0.000 0.786 261 G N -1.577 107.184 108.800 -0.066 0.000 2.528 261 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.681 261 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.681 261 G C -0.060 174.834 174.900 -0.010 0.000 1.340 261 G CA -0.418 44.637 45.100 -0.075 0.000 0.855 261 G HN -0.001 nan 8.290 nan 0.000 0.649 262 W N 0.941 122.296 121.300 0.091 0.000 2.272 262 W HA -0.216 4.444 4.660 -0.000 0.000 0.344 262 W C 2.998 179.677 176.519 0.266 0.000 1.390 262 W CA 3.293 60.684 57.345 0.077 0.000 1.331 262 W CB -0.663 28.718 29.460 -0.131 0.000 1.103 262 W HN 1.213 nan 8.180 nan 0.000 0.470 263 A N -0.152 122.942 122.820 0.457 0.000 1.881 263 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 263 A C 1.081 178.850 177.584 0.307 0.000 1.215 263 A CA 1.832 54.093 52.037 0.373 0.000 0.648 263 A CB -1.251 17.899 19.000 0.250 0.000 0.832 263 A HN 0.248 nan 8.150 nan 0.000 0.455 264 D N -0.029 120.507 120.400 0.227 0.000 2.581 264 D HA 0.051 4.691 4.640 -0.000 0.000 0.238 264 D C -1.546 174.861 176.300 0.179 0.000 1.145 264 D CA -0.857 53.247 54.000 0.174 0.000 0.866 264 D CB 0.807 41.690 40.800 0.137 0.000 1.151 264 D HN 0.085 nan 8.370 nan 0.000 0.500 265 P HA -0.112 nan 4.420 nan 0.000 0.221 265 P C 0.701 178.072 177.300 0.118 0.000 1.145 265 P CA 0.677 63.868 63.100 0.152 0.000 0.795 265 P CB 0.329 32.101 31.700 0.120 0.000 0.775 266 D N -0.988 119.464 120.400 0.087 0.000 2.178 266 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 266 D C 1.619 177.896 176.300 -0.038 0.000 0.980 266 D CA 0.770 54.788 54.000 0.030 0.000 0.842 266 D CB -0.816 40.008 40.800 0.041 0.000 0.948 266 D HN 0.156 nan 8.370 nan 0.000 0.472 267 N N 0.636 119.323 118.700 -0.021 0.000 2.184 267 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 267 N C 1.948 177.475 175.510 0.029 0.000 1.011 267 N CA 0.549 53.569 53.050 -0.051 0.000 0.867 267 N CB -0.124 38.417 38.487 0.090 0.000 0.993 267 N HN 0.150 nan 8.380 nan 0.000 0.433 268 V N 0.800 120.765 119.914 0.084 0.000 2.237 268 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 268 V C 2.540 178.674 176.094 0.067 0.000 1.046 268 V CA 1.371 63.717 62.300 0.076 0.000 1.007 268 V CB -0.786 31.076 31.823 0.066 0.000 0.638 268 V HN 0.034 nan 8.190 nan 0.000 0.445 269 V N 0.051 119.987 119.914 0.038 0.000 2.252 269 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 269 V C 2.423 178.529 176.094 0.021 0.000 1.056 269 V CA 2.217 64.535 62.300 0.030 0.000 1.022 269 V CB -0.845 30.988 31.823 0.015 0.000 0.641 269 V HN 0.433 nan 8.190 nan 0.000 0.445 270 L N -0.659 120.535 121.223 -0.048 0.000 2.021 270 L HA -0.317 4.023 4.340 -0.000 0.000 0.215 270 L C 2.576 179.485 176.870 0.064 0.000 1.074 270 L CA 2.427 57.260 54.840 -0.012 0.000 0.760 270 L CB -0.870 41.109 42.059 -0.133 0.000 0.889 270 L HN 0.454 nan 8.230 nan 0.000 0.433 271 H N -1.634 117.484 119.070 0.080 0.000 2.387 271 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 271 H C 2.246 177.612 175.328 0.063 0.000 1.090 271 H CA 1.265 57.343 56.048 0.050 0.000 1.332 271 H CB 0.052 29.801 29.762 -0.021 0.000 1.386 271 H HN 0.061 nan 8.280 nan 0.000 0.516 272 V N 0.787 120.800 119.914 0.165 0.000 2.343 272 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 272 V C 2.587 178.759 176.094 0.130 0.000 1.051 272 V CA 1.654 64.028 62.300 0.124 0.000 1.036 272 V CB -0.978 30.896 31.823 0.086 0.000 0.654 272 V HN 0.581 nan 8.190 nan 0.000 0.451 273 A N 0.307 123.205 122.820 0.131 0.000 1.851 273 A HA -0.322 3.998 4.320 -0.000 0.000 0.216 273 A C 2.071 179.761 177.584 0.177 0.000 1.195 273 A CA 2.449 54.574 52.037 0.147 0.000 0.622 273 A CB -1.088 18.012 19.000 0.167 0.000 0.831 273 A HN 0.653 nan 8.150 nan 0.000 0.444 274 N N -0.209 118.602 118.700 0.185 0.000 2.192 274 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 274 N C 1.760 177.372 175.510 0.171 0.000 1.013 274 N CA 0.931 54.068 53.050 0.145 0.000 0.863 274 N CB -0.203 38.328 38.487 0.074 0.000 0.990 274 N HN 0.547 nan 8.380 nan 0.000 0.430 275 A N 0.634 123.567 122.820 0.188 0.000 2.014 275 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 275 A C 1.998 179.655 177.584 0.123 0.000 1.163 275 A CA 0.693 52.857 52.037 0.212 0.000 0.652 275 A CB -0.307 18.851 19.000 0.264 0.000 0.808 275 A HN 0.215 nan 8.150 nan 0.000 0.449 276 I N -0.579 120.060 120.570 0.115 0.000 2.353 276 I HA -0.179 3.990 4.170 -0.000 0.000 0.248 276 I C 2.072 178.236 176.117 0.078 0.000 1.119 276 I CA 1.153 62.501 61.300 0.081 0.000 1.417 276 I CB -0.217 37.832 38.000 0.081 0.000 1.078 276 I HN 0.259 nan 8.210 nan 0.000 0.421 277 I N 0.095 120.733 120.570 0.113 0.000 2.716 277 I HA 0.039 4.209 4.170 -0.000 0.000 0.259 277 I C 1.763 177.997 176.117 0.196 0.000 1.172 277 I CA 0.579 61.952 61.300 0.121 0.000 1.478 277 I CB -0.690 37.386 38.000 0.127 0.000 1.104 277 I HN 0.406 nan 8.210 nan 0.000 0.439 278 G N 2.357 111.254 108.800 0.161 0.000 2.594 278 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.297 278 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.297 278 G C 0.158 175.153 174.900 0.160 0.000 1.273 278 G CA 0.651 45.825 45.100 0.123 0.000 0.974 278 G HN 0.590 nan 8.290 nan 0.000 0.552 279 R N -2.210 118.216 120.500 -0.124 0.000 2.766 279 R HA 0.784 5.124 4.340 -0.000 0.000 0.270 279 R C -1.128 174.537 176.300 -1.058 0.000 1.035 279 R CA -0.948 54.796 56.100 -0.593 0.000 0.911 279 R CB 1.542 31.743 30.300 -0.164 0.000 1.243 279 R HN 1.573 nan 8.270 nan 0.000 0.460 280 Y N 0.348 119.729 120.300 -1.531 0.000 2.662 280 Y HA 0.399 4.949 4.550 -0.000 0.000 0.334 280 Y C -2.451 172.895 175.900 -0.923 0.000 1.185 280 Y CA -0.569 56.548 58.100 -1.638 0.000 1.074 280 Y CB 2.131 39.838 38.460 -1.255 0.000 1.330 280 Y HN 1.055 nan 8.280 nan 0.000 0.458 281 D N 1.682 120.986 120.400 -1.826 0.000 2.654 281 D HA 0.303 4.942 4.640 -0.000 0.000 0.231 281 D C -0.350 175.364 176.300 -0.978 0.000 1.239 281 D CA -0.827 52.676 54.000 -0.829 0.000 0.790 281 D CB 1.387 42.114 40.800 -0.121 0.000 1.480 281 D HN 0.571 nan 8.370 nan 0.000 0.442 282 R N -0.542 119.717 120.500 -0.402 0.000 2.332 282 R HA -0.089 4.251 4.340 -0.000 0.000 0.239 282 R C 1.047 177.318 176.300 -0.047 0.000 1.160 282 R CA 1.816 57.831 56.100 -0.142 0.000 1.020 282 R CB -0.432 29.875 30.300 0.012 0.000 0.859 282 R HN 0.694 nan 8.270 nan 0.000 0.478 283 T N -2.865 111.679 114.554 -0.017 0.000 3.176 283 T HA 0.171 4.521 4.350 -0.000 0.000 0.263 283 T C 0.023 174.747 174.700 0.041 0.000 1.021 283 T CA -0.506 61.606 62.100 0.020 0.000 0.905 283 T CB -0.061 68.797 68.868 -0.017 0.000 1.057 283 T HN -0.171 nan 8.240 nan 0.000 0.558 284 F N 1.759 121.596 119.950 -0.189 0.000 2.438 284 F HA 0.583 5.110 4.527 -0.000 0.000 0.356 284 F C 1.690 177.489 175.800 -0.001 0.000 1.099 284 F CA -0.700 57.245 58.000 -0.092 0.000 1.185 284 F CB 1.024 39.978 39.000 -0.077 0.000 1.115 284 F HN 0.197 nan 8.300 nan 0.000 0.526 285 G N 2.056 110.914 108.800 0.098 0.000 2.448 285 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 285 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 285 G C 1.763 176.735 174.900 0.119 0.000 1.135 285 G CA 0.596 45.746 45.100 0.083 0.000 0.784 285 G HN 0.886 nan 8.290 nan 0.000 0.543 286 G N 0.607 109.504 108.800 0.160 0.000 2.450 286 G HA2 0.223 4.183 3.960 -0.000 0.000 0.220 286 G HA3 0.223 4.183 3.960 -0.000 0.000 0.220 286 G C 1.479 176.460 174.900 0.136 0.000 1.130 286 G CA 0.922 46.117 45.100 0.159 0.000 0.760 286 G HN 1.157 nan 8.290 nan 0.000 0.557 287 G N 1.123 110.019 108.800 0.159 0.000 2.652 287 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.318 287 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.318 287 G C 1.258 176.124 174.900 -0.058 0.000 1.295 287 G CA 1.580 46.726 45.100 0.077 0.000 0.999 287 G HN 1.015 nan 8.290 nan 0.000 0.548 288 K N 0.129 120.410 120.400 -0.198 0.000 2.520 288 K HA -0.032 4.288 4.320 -0.000 0.000 0.197 288 K C 1.738 178.156 176.600 -0.304 0.000 1.043 288 K CA 2.209 58.314 56.287 -0.303 0.000 0.944 288 K CB -0.246 32.019 32.500 -0.392 0.000 0.770 288 K HN 0.754 nan 8.250 nan 0.000 0.480 289 H N 0.017 119.077 119.070 -0.017 0.000 2.586 289 H HA 0.267 4.823 4.556 -0.000 0.000 0.273 289 H C 0.008 175.335 175.328 -0.003 0.000 0.997 289 H CA -0.806 55.235 56.048 -0.012 0.000 1.177 289 H CB 0.326 30.087 29.762 -0.001 0.000 1.471 289 H HN -0.036 nan 8.280 nan 0.000 0.538 290 L N 0.816 122.093 121.223 0.090 0.000 2.554 290 L HA -0.137 4.203 4.340 -0.000 0.000 0.293 290 L C 1.250 178.143 176.870 0.039 0.000 1.252 290 L CA 0.088 54.970 54.840 0.071 0.000 0.862 290 L CB 0.634 42.726 42.059 0.054 0.000 1.113 290 L HN 0.265 nan 8.230 nan 0.000 0.510 291 S N 0.045 115.765 115.700 0.032 0.000 2.406 291 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 291 S C 0.938 175.541 174.600 0.004 0.000 1.020 291 S CA 0.615 58.824 58.200 0.016 0.000 0.965 291 S CB -0.003 63.204 63.200 0.011 0.000 0.798 291 S HN 0.719 nan 8.310 nan 0.000 0.488 292 S N 1.638 117.340 115.700 0.004 0.000 2.509 292 S HA 0.127 4.597 4.470 -0.000 0.000 0.287 292 S C 1.139 175.733 174.600 -0.010 0.000 1.248 292 S CA -0.497 57.712 58.200 0.015 0.000 1.089 292 S CB 0.312 63.545 63.200 0.055 0.000 0.900 292 S HN 0.303 nan 8.310 nan 0.000 0.496 293 R N 3.031 123.515 120.500 -0.027 0.000 2.096 293 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 293 R C 2.098 178.336 176.300 -0.102 0.000 1.139 293 R CA 1.672 57.734 56.100 -0.063 0.000 0.952 293 R CB -0.544 29.716 30.300 -0.068 0.000 0.854 293 R HN 0.647 nan 8.270 nan 0.000 0.436 294 L N 0.826 121.976 121.223 -0.123 0.000 2.079 294 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 294 L C 2.214 179.018 176.870 -0.110 0.000 1.081 294 L CA 1.999 56.695 54.840 -0.240 0.000 0.752 294 L CB -0.680 41.069 42.059 -0.516 0.000 0.896 294 L HN 0.190 nan 8.230 nan 0.000 0.433 295 A N -0.699 122.163 122.820 0.070 0.000 1.898 295 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 295 A C 2.448 179.818 177.584 -0.358 0.000 1.181 295 A CA 1.677 53.636 52.037 -0.129 0.000 0.620 295 A CB -1.117 17.794 19.000 -0.149 0.000 0.819 295 A HN 0.569 nan 8.150 nan 0.000 0.442 296 A N 0.411 123.106 122.820 -0.208 0.000 1.842 296 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 296 A C 2.148 179.583 177.584 -0.250 0.000 1.206 296 A CA 1.759 53.673 52.037 -0.206 0.000 0.630 296 A CB -0.984 17.939 19.000 -0.129 0.000 0.839 296 A HN 0.517 nan 8.150 nan 0.000 0.447 297 L N -0.776 120.328 121.223 -0.198 0.000 2.043 297 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 297 L C 3.045 179.797 176.870 -0.198 0.000 1.075 297 L CA 1.272 56.016 54.840 -0.161 0.000 0.752 297 L CB -0.970 41.054 42.059 -0.058 0.000 0.891 297 L HN 0.466 nan 8.230 nan 0.000 0.432 298 A N -0.056 122.606 122.820 -0.263 0.000 1.948 298 A HA -0.158 4.161 4.320 -0.000 0.000 0.220 298 A C 2.349 179.738 177.584 -0.324 0.000 1.177 298 A CA 2.179 54.038 52.037 -0.297 0.000 0.636 298 A CB -0.766 18.008 19.000 -0.377 0.000 0.815 298 A HN 0.249 nan 8.150 nan 0.000 0.449 299 V N -0.534 119.139 119.914 -0.401 0.000 2.379 299 V HA -0.174 3.946 4.120 -0.000 0.000 0.243 299 V C 2.446 178.387 176.094 -0.255 0.000 1.035 299 V CA 1.844 63.965 62.300 -0.299 0.000 1.035 299 V CB -0.638 31.012 31.823 -0.289 0.000 0.673 299 V HN 0.770 nan 8.190 nan 0.000 0.457 300 E N -0.365 119.629 120.200 -0.343 0.000 2.160 300 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 300 E C 1.568 177.832 176.600 -0.559 0.000 0.991 300 E CA 1.412 57.523 56.400 -0.480 0.000 0.810 300 E CB 0.036 29.346 29.700 -0.650 0.000 0.742 300 E HN 0.720 nan 8.360 nan 0.000 0.466 301 H N -0.400 118.594 119.070 -0.127 0.000 2.784 301 H HA 0.164 4.720 4.556 -0.000 0.000 0.273 301 H C -0.188 175.070 175.328 -0.116 0.000 1.112 301 H CA 0.019 55.999 56.048 -0.113 0.000 1.162 301 H CB 0.839 30.531 29.762 -0.115 0.000 1.586 301 H HN -0.011 nan 8.280 nan 0.000 0.548 302 K N 1.197 121.563 120.400 -0.057 0.000 3.278 302 K HA -0.185 4.135 4.320 -0.000 0.000 0.270 302 K C 1.057 177.612 176.600 -0.074 0.000 0.955 302 K CA 0.141 56.384 56.287 -0.072 0.000 0.723 302 K CB -2.313 30.148 32.500 -0.064 0.000 1.382 302 K HN 0.406 nan 8.250 nan 0.000 0.461 303 L N -1.434 119.737 121.223 -0.088 0.000 2.072 303 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 303 L C 1.475 178.270 176.870 -0.126 0.000 1.079 303 L CA 1.429 56.193 54.840 -0.126 0.000 0.752 303 L CB -0.100 41.849 42.059 -0.183 0.000 0.906 303 L HN 0.628 nan 8.230 nan 0.000 0.436 304 C N -4.564 114.697 119.300 -0.066 0.000 3.173 304 C HA 0.359 4.819 4.460 -0.000 0.000 0.310 304 C C 1.454 176.505 174.990 0.102 0.000 1.306 304 C CA -0.981 58.059 59.018 0.037 0.000 1.426 304 C CB 1.120 28.908 27.740 0.081 0.000 1.800 304 C HN 0.220 nan 8.230 nan 0.000 0.470 305 H N 1.021 120.149 119.070 0.096 0.000 2.462 305 H HA 0.121 4.677 4.556 -0.000 0.000 0.292 305 H C 0.953 176.314 175.328 0.056 0.000 1.049 305 H CA 1.854 57.948 56.048 0.077 0.000 1.334 305 H CB 0.365 30.149 29.762 0.037 0.000 1.404 305 H HN 0.950 nan 8.280 nan 0.000 0.544 306 S N -0.476 115.358 115.700 0.223 0.000 2.622 306 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 306 S C -1.377 173.373 174.600 0.250 0.000 1.112 306 S CA -1.070 57.203 58.200 0.122 0.000 0.837 306 S CB 1.638 64.882 63.200 0.073 0.000 1.082 306 S HN 0.228 nan 8.310 nan 0.000 0.456 307 F N -0.553 119.459 119.950 0.104 0.000 2.693 307 F HA 0.857 5.384 4.527 -0.000 0.000 0.309 307 F C -1.729 174.160 175.800 0.147 0.000 1.129 307 F CA -0.703 57.372 58.000 0.126 0.000 0.948 307 F CB 1.223 40.272 39.000 0.083 0.000 1.315 307 F HN 1.018 nan 8.300 nan 0.000 0.447 308 Q N 0.952 121.139 119.800 0.644 0.000 2.386 308 Q HA 0.602 4.941 4.340 -0.000 0.000 0.274 308 Q C -1.670 174.617 176.000 0.478 0.000 1.011 308 Q CA -0.946 55.142 55.803 0.474 0.000 0.867 308 Q CB 2.304 31.289 28.738 0.412 0.000 1.409 308 Q HN 0.921 nan 8.270 nan 0.000 0.395 309 T N -0.310 114.445 114.554 0.335 0.000 2.928 309 T HA 0.811 5.161 4.350 -0.000 0.000 0.284 309 T C -0.284 174.499 174.700 0.138 0.000 1.008 309 T CA -0.576 61.602 62.100 0.130 0.000 1.057 309 T CB 0.521 69.453 68.868 0.107 0.000 1.018 309 T HN 0.610 nan 8.240 nan 0.000 0.493 310 F N -0.406 119.586 119.950 0.070 0.000 2.619 310 F HA 0.714 5.241 4.527 -0.000 0.000 0.308 310 F C -0.763 174.950 175.800 -0.145 0.000 1.097 310 F CA -1.257 56.767 58.000 0.040 0.000 0.953 310 F CB 1.722 40.820 39.000 0.163 0.000 1.287 310 F HN 0.543 nan 8.300 nan 0.000 0.446 311 N N 1.683 120.517 118.700 0.223 0.000 2.757 311 N HA 0.184 4.924 4.740 -0.000 0.000 0.296 311 N C -1.265 174.273 175.510 0.048 0.000 1.874 311 N CA -0.205 52.866 53.050 0.036 0.000 0.885 311 N CB 0.759 39.088 38.487 -0.263 0.000 1.242 311 N HN 0.715 nan 8.380 nan 0.000 0.488 312 T N 0.985 115.584 114.554 0.076 0.000 2.793 312 T HA 0.113 4.463 4.350 -0.000 0.000 0.289 312 T C 0.084 174.527 174.700 -0.429 0.000 0.956 312 T CA 0.599 62.593 62.100 -0.178 0.000 1.177 312 T CB 0.164 68.894 68.868 -0.231 0.000 0.897 312 T HN 0.205 nan 8.240 nan 0.000 0.533 313 S N 2.605 117.900 115.700 -0.675 0.000 2.651 313 S HA 0.708 5.178 4.470 -0.000 0.000 0.291 313 S C -0.904 173.059 174.600 -1.062 0.000 1.141 313 S CA -0.662 56.906 58.200 -1.054 0.000 1.027 313 S CB 0.966 63.065 63.200 -1.834 0.000 1.043 313 S HN 0.659 nan 8.310 nan 0.000 0.530 314 Y N -0.408 119.506 120.300 -0.643 0.000 2.677 314 Y HA 0.197 4.747 4.550 -0.000 0.000 0.334 314 Y C 1.762 177.603 175.900 -0.098 0.000 1.154 314 Y CA -1.029 56.943 58.100 -0.213 0.000 1.070 314 Y CB 1.440 39.846 38.460 -0.090 0.000 1.294 314 Y HN 0.789 nan 8.280 nan 0.000 0.475 315 S N 0.133 116.082 115.700 0.415 0.000 2.377 315 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 315 S C 0.916 175.643 174.600 0.211 0.000 1.042 315 S CA 2.300 60.716 58.200 0.361 0.000 1.086 315 S CB -0.492 62.845 63.200 0.228 0.000 0.995 315 S HN 0.848 nan 8.310 nan 0.000 0.428 316 D N -0.346 120.138 120.400 0.138 0.000 2.398 316 D HA 0.342 4.982 4.640 -0.000 0.000 0.210 316 D C 0.707 177.071 176.300 0.105 0.000 1.094 316 D CA 0.311 54.375 54.000 0.107 0.000 0.839 316 D CB 0.391 41.237 40.800 0.076 0.000 0.963 316 D HN 0.470 nan 8.370 nan 0.000 0.506 317 T N -2.049 112.576 114.554 0.119 0.000 2.606 317 T HA 0.674 5.024 4.350 -0.000 0.000 0.280 317 T C -1.215 173.537 174.700 0.085 0.000 1.074 317 T CA 0.065 62.250 62.100 0.143 0.000 1.140 317 T CB 1.230 70.238 68.868 0.233 0.000 1.631 317 T HN 0.382 nan 8.240 nan 0.000 0.464 318 G N 0.045 108.943 108.800 0.163 0.000 2.328 318 G HA2 0.457 4.417 3.960 -0.000 0.000 0.299 318 G HA3 0.457 4.417 3.960 -0.000 0.000 0.299 318 G C -2.441 172.521 174.900 0.104 0.000 1.435 318 G CA -0.752 44.344 45.100 -0.006 0.000 0.865 318 G HN 0.724 nan 8.290 nan 0.000 0.601 319 L N 0.378 121.639 121.223 0.063 0.000 2.381 319 L HA 0.665 5.005 4.340 -0.000 0.000 0.274 319 L C -1.201 175.881 176.870 0.353 0.000 0.988 319 L CA -0.714 54.238 54.840 0.186 0.000 0.824 319 L CB 2.185 44.358 42.059 0.189 0.000 1.263 319 L HN 0.561 nan 8.230 nan 0.000 0.410 320 F N 2.775 122.808 119.950 0.139 0.000 2.460 320 F HA 0.795 5.322 4.527 -0.000 0.000 0.341 320 F C 0.216 176.061 175.800 0.075 0.000 1.130 320 F CA 0.038 58.076 58.000 0.063 0.000 0.962 320 F CB 1.533 40.446 39.000 -0.145 0.000 1.171 320 F HN 0.488 nan 8.300 nan 0.000 0.436 321 G N 4.214 112.705 108.800 -0.516 0.000 2.635 321 G HA2 0.487 4.447 3.960 -0.000 0.000 0.194 321 G HA3 0.487 4.447 3.960 -0.000 0.000 0.194 321 G C -1.712 172.715 174.900 -0.789 0.000 1.198 321 G CA -0.135 44.754 45.100 -0.352 0.000 0.972 321 G HN 0.902 nan 8.290 nan 0.000 0.520 322 F N -0.962 118.542 119.950 -0.745 0.000 2.719 322 F HA 0.796 5.323 4.527 -0.000 0.000 0.309 322 F C -1.361 174.428 175.800 -0.019 0.000 1.138 322 F CA -1.231 56.536 58.000 -0.387 0.000 0.943 322 F CB 1.688 40.498 39.000 -0.315 0.000 1.304 322 F HN 0.759 nan 8.300 nan 0.000 0.445 323 H N 2.533 121.840 119.070 0.395 0.000 2.877 323 H HA 0.597 5.153 4.556 -0.000 0.000 0.347 323 H C -2.249 173.297 175.328 0.363 0.000 1.042 323 H CA -0.804 55.392 56.048 0.248 0.000 1.276 323 H CB 1.983 31.932 29.762 0.312 0.000 1.681 323 H HN 0.785 nan 8.280 nan 0.000 0.521 324 F N 2.741 122.561 119.950 -0.216 0.000 2.577 324 F HA 0.663 5.190 4.527 -0.000 0.000 0.318 324 F C -1.753 173.803 175.800 -0.407 0.000 1.065 324 F CA -1.125 56.744 58.000 -0.218 0.000 0.929 324 F CB 0.972 39.956 39.000 -0.026 0.000 1.237 324 F HN 0.094 nan 8.300 nan 0.000 0.468 325 V N 2.114 122.017 119.914 -0.019 0.000 2.448 325 V HA 0.927 5.047 4.120 -0.000 0.000 0.295 325 V C -0.148 176.040 176.094 0.157 0.000 1.025 325 V CA -0.291 61.891 62.300 -0.196 0.000 0.859 325 V CB 0.560 32.180 31.823 -0.339 0.000 0.988 325 V HN 1.313 nan 8.190 nan 0.000 0.431 326 A N 3.240 126.176 122.820 0.194 0.000 2.583 326 A HA 0.731 5.051 4.320 -0.000 0.000 0.289 326 A C -1.183 176.550 177.584 0.248 0.000 1.151 326 A CA -0.790 51.423 52.037 0.293 0.000 0.695 326 A CB 1.240 20.352 19.000 0.186 0.000 1.290 326 A HN 0.671 nan 8.150 nan 0.000 0.419 327 D N 1.535 122.073 120.400 0.230 0.000 2.362 327 D HA 0.240 4.880 4.640 -0.000 0.000 0.242 327 D C -1.316 175.049 176.300 0.109 0.000 1.132 327 D CA -0.849 53.256 54.000 0.175 0.000 0.907 327 D CB 0.892 41.769 40.800 0.128 0.000 1.195 327 D HN 0.292 nan 8.370 nan 0.000 0.429 328 P HA -0.147 nan 4.420 nan 0.000 0.217 328 P C 1.153 178.483 177.300 0.051 0.000 1.148 328 P CA 1.062 64.204 63.100 0.070 0.000 0.828 328 P CB 0.339 32.074 31.700 0.058 0.000 0.783 329 L N -0.367 120.878 121.223 0.037 0.000 2.653 329 L HA 0.132 4.472 4.340 -0.000 0.000 0.231 329 L C 1.457 178.323 176.870 -0.007 0.000 1.153 329 L CA 0.451 55.298 54.840 0.012 0.000 0.933 329 L CB -0.292 41.770 42.059 0.005 0.000 1.175 329 L HN 0.070 nan 8.230 nan 0.000 0.473 330 S N -2.942 112.757 115.700 -0.002 0.000 2.787 330 S HA 0.226 4.696 4.470 -0.000 0.000 0.255 330 S C 1.407 175.975 174.600 -0.054 0.000 1.051 330 S CA -0.407 57.768 58.200 -0.042 0.000 1.124 330 S CB -0.060 63.108 63.200 -0.054 0.000 1.104 330 S HN 0.213 nan 8.310 nan 0.000 0.623 331 I N 2.284 122.864 120.570 0.017 0.000 2.151 331 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 331 I C 2.500 178.630 176.117 0.022 0.000 1.080 331 I CA 2.136 63.488 61.300 0.088 0.000 1.339 331 I CB -0.580 37.515 38.000 0.159 0.000 1.039 331 I HN 0.309 nan 8.210 nan 0.000 0.409 332 D N 1.087 121.490 120.400 0.004 0.000 2.084 332 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 332 D C 1.843 178.117 176.300 -0.044 0.000 0.990 332 D CA 1.542 55.536 54.000 -0.010 0.000 0.826 332 D CB -0.014 40.765 40.800 -0.035 0.000 0.971 332 D HN 0.236 nan 8.370 nan 0.000 0.453 333 D N -0.398 119.942 120.400 -0.101 0.000 2.123 333 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 333 D C 1.982 178.221 176.300 -0.102 0.000 0.992 333 D CA 0.755 54.688 54.000 -0.111 0.000 0.833 333 D CB -0.319 40.381 40.800 -0.168 0.000 0.954 333 D HN 0.257 nan 8.370 nan 0.000 0.455 334 M N 0.684 120.133 119.600 -0.251 0.000 2.065 334 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 334 M C 2.152 178.120 176.300 -0.553 0.000 1.071 334 M CA 1.412 56.404 55.300 -0.514 0.000 1.109 334 M CB -0.559 31.523 32.600 -0.863 0.000 1.313 334 M HN -0.010 nan 8.290 nan 0.000 0.408 335 M N -0.377 118.995 119.600 -0.381 0.000 2.108 335 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 335 M C 1.905 178.159 176.300 -0.078 0.000 1.066 335 M CA 1.868 57.139 55.300 -0.049 0.000 1.107 335 M CB -0.938 31.791 32.600 0.215 0.000 1.356 335 M HN 0.426 nan 8.290 nan 0.000 0.406 336 F N 0.121 119.961 119.950 -0.183 0.000 2.069 336 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 336 F C 2.150 177.823 175.800 -0.211 0.000 1.113 336 F CA 2.139 60.039 58.000 -0.167 0.000 1.214 336 F CB -0.953 37.954 39.000 -0.156 0.000 0.978 336 F HN 0.284 nan 8.300 nan 0.000 0.474 337 C N 0.717 119.865 119.300 -0.253 0.000 2.425 337 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 337 C C 3.146 177.837 174.990 -0.498 0.000 1.280 337 C CA 0.957 59.747 59.018 -0.381 0.000 1.744 337 C CB -1.900 25.702 27.740 -0.230 0.000 1.989 337 C HN 0.684 nan 8.230 nan 0.000 0.491 338 A N 0.360 122.826 122.820 -0.590 0.000 1.845 338 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 338 A C 2.108 179.276 177.584 -0.694 0.000 1.195 338 A CA 1.732 53.254 52.037 -0.857 0.000 0.616 338 A CB -0.821 17.439 19.000 -1.234 0.000 0.832 338 A HN 0.718 nan 8.150 nan 0.000 0.443 339 Q N -0.809 118.719 119.800 -0.454 0.000 2.112 339 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 339 Q C 2.201 178.094 176.000 -0.178 0.000 0.987 339 Q CA 1.316 56.992 55.803 -0.211 0.000 0.858 339 Q CB -0.574 28.096 28.738 -0.114 0.000 0.905 339 Q HN 0.719 nan 8.270 nan 0.000 0.420 340 G N 1.457 110.032 108.800 -0.374 0.000 2.476 340 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 340 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 340 G C 1.262 176.060 174.900 -0.169 0.000 1.164 340 G CA 0.914 45.806 45.100 -0.347 0.000 0.768 340 G HN 0.240 nan 8.290 nan 0.000 0.560 341 E N -0.040 120.045 120.200 -0.191 0.000 2.118 341 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 341 E C 2.157 178.830 176.600 0.122 0.000 0.992 341 E CA 0.729 57.080 56.400 -0.083 0.000 0.804 341 E CB -0.354 29.243 29.700 -0.173 0.000 0.741 341 E HN 0.609 nan 8.360 nan 0.000 0.458 342 W N 0.746 121.997 121.300 -0.082 0.000 2.333 342 W HA -0.104 4.556 4.660 -0.000 0.000 0.316 342 W C 2.243 178.783 176.519 0.035 0.000 1.215 342 W CA 0.879 58.242 57.345 0.029 0.000 1.278 342 W CB -0.703 28.818 29.460 0.101 0.000 1.154 342 W HN 0.083 nan 8.180 nan 0.000 0.486 343 M N -0.488 119.265 119.600 0.255 0.000 2.213 343 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 343 M C 1.976 178.340 176.300 0.106 0.000 1.062 343 M CA 1.395 56.800 55.300 0.176 0.000 1.105 343 M CB -1.425 31.238 32.600 0.105 0.000 1.385 343 M HN 0.040 nan 8.290 nan 0.000 0.417 344 R N -0.034 120.498 120.500 0.054 0.000 2.152 344 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 344 R C 2.164 178.485 176.300 0.035 0.000 1.117 344 R CA 0.908 57.016 56.100 0.013 0.000 0.981 344 R CB -0.231 30.058 30.300 -0.018 0.000 0.870 344 R HN 0.369 nan 8.270 nan 0.000 0.451 345 L N -0.567 120.699 121.223 0.070 0.000 2.027 345 L HA -0.214 4.126 4.340 -0.000 0.000 0.206 345 L C 2.409 179.296 176.870 0.029 0.000 1.074 345 L CA 1.082 55.955 54.840 0.055 0.000 0.745 345 L CB -0.296 41.803 42.059 0.066 0.000 0.898 345 L HN 0.279 nan 8.230 nan 0.000 0.433 346 C N -1.160 118.167 119.300 0.045 0.000 2.472 346 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 346 C C 2.555 177.547 174.990 0.003 0.000 1.447 346 C CA 1.062 60.096 59.018 0.027 0.000 1.773 346 C CB -1.394 26.404 27.740 0.097 0.000 1.793 346 C HN 0.692 nan 8.230 nan 0.000 0.544 347 T N -2.795 111.770 114.554 0.018 0.000 2.987 347 T HA 0.067 4.416 4.350 -0.000 0.000 0.248 347 T C 1.145 175.835 174.700 -0.016 0.000 0.997 347 T CA 0.948 63.045 62.100 -0.005 0.000 1.013 347 T CB -0.264 68.605 68.868 0.002 0.000 1.077 347 T HN 0.473 nan 8.240 nan 0.000 0.483 348 S N 0.595 116.287 115.700 -0.014 0.000 3.009 348 S HA 0.272 4.742 4.470 -0.000 0.000 0.254 348 S C 0.173 174.767 174.600 -0.010 0.000 1.004 348 S CA -0.471 57.717 58.200 -0.019 0.000 1.119 348 S CB -0.260 62.919 63.200 -0.035 0.000 1.075 348 S HN 0.293 nan 8.310 nan 0.000 0.618 349 T N 4.307 118.861 114.554 0.000 0.000 2.923 349 T HA 0.220 4.570 4.350 -0.000 0.000 0.304 349 T C 0.416 175.118 174.700 0.005 0.000 1.044 349 T CA 0.763 62.868 62.100 0.008 0.000 1.141 349 T CB 0.351 69.228 68.868 0.016 0.000 1.023 349 T HN 0.569 nan 8.240 nan 0.000 0.533 350 T N 2.404 116.962 114.554 0.006 0.000 2.944 350 T HA 0.297 4.647 4.350 -0.000 0.000 0.284 350 T C 1.267 175.973 174.700 0.011 0.000 1.010 350 T CA -1.073 61.030 62.100 0.005 0.000 1.025 350 T CB 1.357 70.227 68.868 0.002 0.000 1.079 350 T HN 0.440 nan 8.240 nan 0.000 0.516 351 E N 0.948 121.154 120.200 0.010 0.000 2.204 351 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 351 E C 2.309 178.918 176.600 0.015 0.000 0.989 351 E CA 0.811 57.219 56.400 0.014 0.000 0.824 351 E CB -0.345 29.362 29.700 0.012 0.000 0.756 351 E HN 0.597 nan 8.360 nan 0.000 0.477 352 S N 1.430 117.137 115.700 0.011 0.000 2.359 352 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 352 S C 1.838 176.448 174.600 0.016 0.000 1.035 352 S CA 1.251 59.458 58.200 0.011 0.000 1.018 352 S CB -0.199 63.005 63.200 0.006 0.000 0.876 352 S HN 0.371 nan 8.310 nan 0.000 0.448 353 E N 0.923 121.133 120.200 0.017 0.000 2.028 353 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 353 E C 2.480 179.100 176.600 0.034 0.000 0.988 353 E CA 1.511 57.926 56.400 0.024 0.000 0.799 353 E CB -0.573 29.141 29.700 0.023 0.000 0.755 353 E HN 0.561 nan 8.360 nan 0.000 0.447 354 V N 0.646 120.581 119.914 0.034 0.000 2.295 354 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 354 V C 2.381 178.499 176.094 0.041 0.000 1.049 354 V CA 1.885 64.210 62.300 0.042 0.000 1.024 354 V CB -0.694 31.151 31.823 0.037 0.000 0.648 354 V HN 0.101 nan 8.190 nan 0.000 0.447 355 K N 0.737 121.156 120.400 0.032 0.000 2.059 355 K HA -0.298 4.022 4.320 -0.000 0.000 0.212 355 K C 2.531 179.150 176.600 0.032 0.000 1.050 355 K CA 2.562 58.865 56.287 0.028 0.000 0.927 355 K CB -0.376 32.136 32.500 0.020 0.000 0.714 355 K HN 0.591 nan 8.250 nan 0.000 0.447 356 R N -0.092 120.428 120.500 0.034 0.000 2.066 356 R HA -0.084 4.255 4.340 -0.000 0.000 0.232 356 R C 2.287 178.630 176.300 0.071 0.000 1.131 356 R CA 1.316 57.441 56.100 0.042 0.000 0.955 356 R CB -0.336 29.984 30.300 0.033 0.000 0.851 356 R HN 0.268 nan 8.270 nan 0.000 0.432 357 A N 1.368 124.233 122.820 0.075 0.000 1.948 357 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 357 A C 1.986 179.639 177.584 0.116 0.000 1.177 357 A CA 1.850 53.954 52.037 0.111 0.000 0.636 357 A CB -0.353 18.704 19.000 0.096 0.000 0.815 357 A HN 0.378 nan 8.150 nan 0.000 0.449 358 K N -0.272 120.173 120.400 0.075 0.000 2.002 358 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 358 K C 1.763 178.385 176.600 0.037 0.000 1.048 358 K CA 1.413 57.732 56.287 0.053 0.000 0.930 358 K CB -0.262 32.264 32.500 0.043 0.000 0.714 358 K HN 0.407 nan 8.250 nan 0.000 0.438 359 N N 0.514 119.234 118.700 0.034 0.000 2.205 359 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 359 N C 1.773 177.303 175.510 0.033 0.000 1.015 359 N CA 1.302 54.355 53.050 0.004 0.000 0.862 359 N CB -0.316 38.172 38.487 0.002 0.000 0.986 359 N HN 0.337 nan 8.380 nan 0.000 0.429 360 H N 0.442 119.511 119.070 -0.001 0.000 2.363 360 H HA 0.058 4.614 4.556 -0.000 0.000 0.301 360 H C 1.935 177.267 175.328 0.006 0.000 1.074 360 H CA 0.854 56.907 56.048 0.009 0.000 1.354 360 H CB -0.320 29.461 29.762 0.031 0.000 1.397 360 H HN 0.045 nan 8.280 nan 0.000 0.516 361 L N 0.589 121.768 121.223 -0.074 0.000 2.093 361 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 361 L C 2.277 179.067 176.870 -0.134 0.000 1.085 361 L CA 1.442 56.201 54.840 -0.135 0.000 0.755 361 L CB -0.507 41.528 42.059 -0.041 0.000 0.904 361 L HN 0.173 nan 8.230 nan 0.000 0.435 362 R N -1.090 119.367 120.500 -0.070 0.000 2.080 362 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 362 R C 2.218 178.494 176.300 -0.039 0.000 1.137 362 R CA 1.713 57.799 56.100 -0.023 0.000 0.943 362 R CB -0.689 29.590 30.300 -0.034 0.000 0.846 362 R HN 0.360 nan 8.270 nan 0.000 0.431 363 S N 0.576 116.222 115.700 -0.089 0.000 2.419 363 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 363 S C 1.942 176.475 174.600 -0.113 0.000 1.016 363 S CA 1.053 59.205 58.200 -0.080 0.000 0.974 363 S CB -0.032 63.123 63.200 -0.075 0.000 0.786 363 S HN 0.460 nan 8.310 nan 0.000 0.492 364 A N 2.431 125.128 122.820 -0.206 0.000 1.897 364 A HA -0.072 4.247 4.320 -0.000 0.000 0.215 364 A C 2.207 179.721 177.584 -0.116 0.000 1.181 364 A CA 1.571 53.479 52.037 -0.215 0.000 0.620 364 A CB -0.678 18.126 19.000 -0.327 0.000 0.821 364 A HN 0.670 nan 8.150 nan 0.000 0.443 365 M N -1.269 118.272 119.600 -0.098 0.000 2.175 365 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 365 M C 1.713 178.027 176.300 0.023 0.000 1.063 365 M CA 1.948 57.221 55.300 -0.044 0.000 1.119 365 M CB -0.681 31.893 32.600 -0.044 0.000 1.377 365 M HN -0.002 nan 8.290 nan 0.000 0.415 366 V N 1.798 121.733 119.914 0.035 0.000 2.427 366 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 366 V C 2.989 179.097 176.094 0.023 0.000 1.051 366 V CA 1.882 64.214 62.300 0.054 0.000 1.048 366 V CB -1.218 30.655 31.823 0.084 0.000 0.666 366 V HN 0.680 nan 8.190 nan 0.000 0.456 367 A N -0.840 121.980 122.820 -0.001 0.000 2.178 367 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 367 A C 1.990 179.573 177.584 -0.002 0.000 1.157 367 A CA 1.179 53.212 52.037 -0.006 0.000 0.689 367 A CB -0.374 18.613 19.000 -0.023 0.000 0.787 367 A HN 0.668 nan 8.150 nan 0.000 0.465 368 Q N -0.987 118.813 119.800 0.000 0.000 2.320 368 Q HA 0.303 4.643 4.340 -0.000 0.000 0.201 368 Q C -0.339 175.660 176.000 -0.003 0.000 0.910 368 Q CA 0.154 55.959 55.803 0.003 0.000 0.946 368 Q CB 0.188 28.933 28.738 0.012 0.000 1.062 368 Q HN 0.601 nan 8.270 nan 0.000 0.503 369 L N 0.310 121.533 121.223 -0.001 0.000 3.059 369 L HA 0.314 4.654 4.340 -0.000 0.000 0.298 369 L C -0.634 176.233 176.870 -0.006 0.000 1.304 369 L CA -0.216 54.617 54.840 -0.013 0.000 0.855 369 L CB 0.792 42.845 42.059 -0.011 0.000 1.266 369 L HN -0.083 nan 8.230 nan 0.000 0.572 370 D N 1.428 121.826 120.400 -0.003 0.000 2.736 370 D HA 0.569 5.209 4.640 -0.000 0.000 0.293 370 D C 0.335 176.637 176.300 0.003 0.000 1.241 370 D CA 0.287 54.289 54.000 0.002 0.000 0.965 370 D CB 0.655 41.458 40.800 0.006 0.000 0.992 370 D HN 0.411 nan 8.370 nan 0.000 0.510 371 G N -0.208 108.591 108.800 -0.002 0.000 2.339 371 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.381 371 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.381 371 G C 0.870 175.767 174.900 -0.006 0.000 1.400 371 G CA -0.115 44.986 45.100 0.001 0.000 1.002 371 G HN 0.118 nan 8.290 nan 0.000 0.633 372 T N -2.422 112.133 114.554 0.001 0.000 2.812 372 T HA -0.027 4.323 4.350 -0.000 0.000 0.264 372 T C 2.364 177.063 174.700 -0.002 0.000 1.042 372 T CA 2.714 64.815 62.100 0.002 0.000 1.140 372 T CB -0.724 68.153 68.868 0.015 0.000 0.870 372 T HN 0.732 nan 8.240 nan 0.000 0.445 373 T N 3.395 117.946 114.554 -0.005 0.000 2.622 373 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 373 T C -0.226 174.438 174.700 -0.059 0.000 1.047 373 T CA 1.690 63.758 62.100 -0.053 0.000 1.159 373 T CB -1.487 67.339 68.868 -0.070 0.000 0.863 373 T HN 0.449 nan 8.240 nan 0.000 0.422 374 P HA -0.015 nan 4.420 nan 0.000 0.216 374 P C 1.624 178.876 177.300 -0.080 0.000 1.150 374 P CA 0.899 63.974 63.100 -0.042 0.000 0.837 374 P CB -0.259 31.429 31.700 -0.019 0.000 0.786 375 V N 0.004 119.872 119.914 -0.076 0.000 2.427 375 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 375 V C 3.034 179.026 176.094 -0.171 0.000 1.051 375 V CA 1.833 64.067 62.300 -0.109 0.000 1.048 375 V CB -1.589 30.190 31.823 -0.074 0.000 0.666 375 V HN 0.221 nan 8.190 nan 0.000 0.456 376 C N 0.208 119.428 119.300 -0.134 0.000 2.429 376 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 376 C C 2.894 177.510 174.990 -0.622 0.000 1.262 376 C CA 1.651 60.561 59.018 -0.179 0.000 1.733 376 C CB -0.568 27.235 27.740 0.104 0.000 2.010 376 C HN 0.710 nan 8.230 nan 0.000 0.483 377 E N 0.429 120.362 120.200 -0.446 0.000 2.058 377 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 377 E C 2.070 178.310 176.600 -0.600 0.000 0.997 377 E CA 2.472 58.545 56.400 -0.544 0.000 0.801 377 E CB -0.533 29.129 29.700 -0.063 0.000 0.746 377 E HN 0.599 nan 8.360 nan 0.000 0.450 378 T N 0.547 114.875 114.554 -0.376 0.000 2.788 378 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 378 T C 1.912 176.332 174.700 -0.466 0.000 1.044 378 T CA 1.412 63.308 62.100 -0.340 0.000 1.139 378 T CB -0.229 68.450 68.868 -0.316 0.000 0.867 378 T HN 0.152 nan 8.240 nan 0.000 0.454 379 I N 0.965 121.253 120.570 -0.471 0.000 2.193 379 I HA -0.054 4.116 4.170 -0.000 0.000 0.240 379 I C 2.951 178.843 176.117 -0.376 0.000 1.084 379 I CA 1.205 62.289 61.300 -0.361 0.000 1.365 379 I CB -0.766 37.073 38.000 -0.268 0.000 1.064 379 I HN 0.305 nan 8.210 nan 0.000 0.410 380 G N -0.051 108.299 108.800 -0.750 0.000 2.469 380 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 380 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 380 G C 1.762 176.371 174.900 -0.485 0.000 1.150 380 G CA 1.239 45.856 45.100 -0.804 0.000 0.763 380 G HN 0.357 nan 8.290 nan 0.000 0.561 381 S N -0.797 114.583 115.700 -0.533 0.000 2.388 381 S HA 0.037 4.507 4.470 -0.000 0.000 0.223 381 S C 1.894 176.374 174.600 -0.199 0.000 1.034 381 S CA 0.364 58.391 58.200 -0.289 0.000 0.963 381 S CB -0.390 62.658 63.200 -0.254 0.000 0.827 381 S HN 0.552 nan 8.310 nan 0.000 0.481 382 H N 1.342 120.268 119.070 -0.240 0.000 2.265 382 H HA -0.107 4.449 4.556 -0.000 0.000 0.295 382 H C 2.107 177.393 175.328 -0.071 0.000 1.084 382 H CA 1.699 57.704 56.048 -0.071 0.000 1.261 382 H CB -0.329 29.435 29.762 0.003 0.000 1.360 382 H HN 0.237 nan 8.280 nan 0.000 0.487 383 L N -0.019 121.237 121.223 0.056 0.000 1.944 383 L HA -0.257 4.083 4.340 -0.000 0.000 0.218 383 L C 2.742 179.606 176.870 -0.010 0.000 1.075 383 L CA 0.834 55.689 54.840 0.025 0.000 0.767 383 L CB -0.611 41.458 42.059 0.017 0.000 0.890 383 L HN 0.195 nan 8.230 nan 0.000 0.434 384 L N 0.170 121.374 121.223 -0.031 0.000 2.034 384 L HA -0.297 4.043 4.340 -0.000 0.000 0.217 384 L C 2.280 179.097 176.870 -0.088 0.000 1.077 384 L CA 2.023 56.846 54.840 -0.028 0.000 0.769 384 L CB -0.809 41.248 42.059 -0.002 0.000 0.890 384 L HN 0.358 nan 8.230 nan 0.000 0.435 385 N N -2.556 115.987 118.700 -0.261 0.000 2.349 385 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 385 N C 1.645 176.967 175.510 -0.313 0.000 1.024 385 N CA 1.045 53.816 53.050 -0.464 0.000 0.869 385 N CB -0.137 37.592 38.487 -1.263 0.000 1.022 385 N HN 0.348 nan 8.380 nan 0.000 0.433 386 Y N 0.217 120.419 120.300 -0.164 0.000 2.500 386 Y HA 0.274 4.824 4.550 -0.000 0.000 0.270 386 Y C 1.714 177.586 175.900 -0.047 0.000 1.134 386 Y CA 0.276 58.321 58.100 -0.091 0.000 1.293 386 Y CB -0.047 38.292 38.460 -0.202 0.000 1.063 386 Y HN 0.168 nan 8.280 nan 0.000 0.534 387 G N 0.706 109.562 108.800 0.094 0.000 2.157 387 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 387 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 387 G C 0.409 175.337 174.900 0.047 0.000 0.979 387 G CA 0.388 45.527 45.100 0.065 0.000 0.650 387 G HN 0.558 nan 8.290 nan 0.000 0.529 388 R N -2.853 117.679 120.500 0.053 0.000 3.400 388 R HA 0.642 4.982 4.340 -0.000 0.000 0.267 388 R C -1.086 175.249 176.300 0.058 0.000 0.924 388 R CA -0.702 55.414 56.100 0.027 0.000 0.787 388 R CB 0.162 30.458 30.300 -0.008 0.000 1.658 388 R HN 0.501 nan 8.270 nan 0.000 0.443 389 R N 1.051 121.565 120.500 0.023 0.000 2.637 389 R HA 0.618 4.958 4.340 -0.000 0.000 0.291 389 R C -1.212 175.075 176.300 -0.020 0.000 0.963 389 R CA -0.640 55.515 56.100 0.092 0.000 0.901 389 R CB 1.427 31.711 30.300 -0.027 0.000 1.160 389 R HN 0.625 nan 8.270 nan 0.000 0.457 390 I N 3.994 124.584 120.570 0.033 0.000 2.354 390 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 390 I C 0.098 175.980 176.117 -0.390 0.000 1.007 390 I CA -0.811 60.227 61.300 -0.437 0.000 1.167 390 I CB 1.725 39.035 38.000 -1.149 0.000 1.320 390 I HN 0.827 nan 8.210 nan 0.000 0.458 391 S N 5.971 121.489 115.700 -0.304 0.000 2.579 391 S HA 0.243 4.713 4.470 -0.000 0.000 0.275 391 S C 1.148 175.657 174.600 -0.152 0.000 1.345 391 S CA -0.621 57.464 58.200 -0.192 0.000 1.031 391 S CB 1.120 64.235 63.200 -0.142 0.000 0.892 391 S HN 0.614 nan 8.310 nan 0.000 0.529 392 L N 0.665 121.875 121.223 -0.022 0.000 2.191 392 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 392 L C 2.870 179.778 176.870 0.064 0.000 1.103 392 L CA 1.895 56.799 54.840 0.107 0.000 0.769 392 L CB -0.612 41.494 42.059 0.077 0.000 0.908 392 L HN 0.946 nan 8.230 nan 0.000 0.438 393 E N 0.372 120.553 120.200 -0.032 0.000 2.106 393 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 393 E C 2.025 178.622 176.600 -0.005 0.000 0.984 393 E CA 1.142 57.516 56.400 -0.043 0.000 0.806 393 E CB 0.097 29.752 29.700 -0.075 0.000 0.750 393 E HN 0.443 nan 8.360 nan 0.000 0.458 394 E N 0.049 120.215 120.200 -0.057 0.000 2.007 394 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 394 E C 1.792 178.439 176.600 0.080 0.000 0.999 394 E CA 1.345 57.701 56.400 -0.074 0.000 0.811 394 E CB -0.332 29.218 29.700 -0.251 0.000 0.762 394 E HN 0.418 nan 8.360 nan 0.000 0.450 395 W N 1.495 122.790 121.300 -0.008 0.000 2.284 395 W HA -0.315 4.345 4.660 -0.000 0.000 0.337 395 W C 2.373 178.910 176.519 0.031 0.000 1.322 395 W CA 0.749 58.099 57.345 0.008 0.000 1.245 395 W CB -0.551 28.924 29.460 0.025 0.000 1.141 395 W HN 0.290 nan 8.180 nan 0.000 0.465 396 D N -0.102 120.495 120.400 0.329 0.000 2.254 396 D HA -0.238 4.402 4.640 -0.000 0.000 0.201 396 D C 2.116 178.521 176.300 0.174 0.000 0.998 396 D CA 1.880 56.018 54.000 0.230 0.000 0.885 396 D CB -0.237 40.697 40.800 0.223 0.000 0.915 396 D HN 0.137 nan 8.370 nan 0.000 0.460 397 S N -0.074 115.716 115.700 0.150 0.000 2.357 397 S HA -0.093 4.377 4.470 -0.000 0.000 0.221 397 S C 2.013 176.685 174.600 0.119 0.000 1.031 397 S CA 0.674 58.939 58.200 0.109 0.000 0.982 397 S CB -0.009 63.235 63.200 0.074 0.000 0.853 397 S HN 0.245 nan 8.310 nan 0.000 0.458 398 R N 0.262 120.859 120.500 0.161 0.000 2.159 398 R HA 0.040 4.380 4.340 -0.000 0.000 0.237 398 R C 2.158 178.537 176.300 0.132 0.000 1.131 398 R CA 1.645 57.844 56.100 0.166 0.000 0.982 398 R CB -0.411 30.053 30.300 0.272 0.000 0.868 398 R HN 0.495 nan 8.270 nan 0.000 0.453 399 I N -0.298 120.351 120.570 0.130 0.000 2.480 399 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 399 I C 1.622 177.787 176.117 0.080 0.000 1.124 399 I CA 0.864 62.217 61.300 0.089 0.000 1.444 399 I CB 0.039 38.085 38.000 0.077 0.000 1.098 399 I HN 0.018 nan 8.210 nan 0.000 0.428 400 S N 0.849 116.602 115.700 0.089 0.000 2.522 400 S HA 0.051 4.521 4.470 -0.000 0.000 0.227 400 S C 2.038 176.676 174.600 0.062 0.000 0.986 400 S CA 0.839 59.084 58.200 0.074 0.000 0.929 400 S CB -0.006 63.242 63.200 0.080 0.000 0.769 400 S HN 0.478 nan 8.310 nan 0.000 0.529 401 A N 1.066 123.926 122.820 0.067 0.000 2.016 401 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 401 A C 0.986 178.600 177.584 0.050 0.000 1.162 401 A CA 0.316 52.388 52.037 0.057 0.000 0.662 401 A CB -0.220 18.818 19.000 0.063 0.000 0.812 401 A HN 0.284 nan 8.150 nan 0.000 0.450 402 V N 2.948 122.894 119.914 0.053 0.000 2.572 402 V HA 0.234 4.354 4.120 -0.000 0.000 0.291 402 V C -0.211 175.906 176.094 0.040 0.000 1.039 402 V CA -0.142 62.186 62.300 0.046 0.000 1.055 402 V CB 0.628 32.481 31.823 0.050 0.000 0.969 402 V HN 0.664 nan 8.190 nan 0.000 0.482 403 D N 3.652 124.072 120.400 0.033 0.000 2.523 403 D HA 0.528 5.168 4.640 -0.000 0.000 0.236 403 D C 0.741 177.056 176.300 0.024 0.000 1.094 403 D CA -0.098 53.918 54.000 0.027 0.000 0.942 403 D CB 2.388 43.202 40.800 0.023 0.000 1.447 403 D HN 0.416 nan 8.370 nan 0.000 0.479 404 A N 1.216 124.048 122.820 0.020 0.000 1.870 404 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 404 A C 2.129 179.721 177.584 0.012 0.000 1.224 404 A CA 2.022 54.069 52.037 0.017 0.000 0.650 404 A CB -0.794 18.214 19.000 0.012 0.000 0.836 404 A HN 0.643 nan 8.150 nan 0.000 0.454 405 R N -0.687 119.818 120.500 0.009 0.000 2.165 405 R HA -0.240 4.100 4.340 -0.000 0.000 0.254 405 R C 2.181 178.484 176.300 0.005 0.000 1.153 405 R CA 2.446 58.548 56.100 0.004 0.000 0.971 405 R CB -0.761 29.541 30.300 0.004 0.000 0.878 405 R HN 0.723 nan 8.270 nan 0.000 0.449 406 M N -0.373 119.234 119.600 0.012 0.000 2.132 406 M HA -0.137 4.342 4.480 -0.000 0.000 0.263 406 M C 2.053 178.362 176.300 0.014 0.000 1.065 406 M CA 1.367 56.677 55.300 0.016 0.000 1.122 406 M CB 0.092 32.707 32.600 0.025 0.000 1.365 406 M HN -0.051 nan 8.290 nan 0.000 0.411 407 V N 0.675 120.598 119.914 0.015 0.000 2.343 407 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 407 V C 2.352 178.445 176.094 -0.002 0.000 1.051 407 V CA 1.927 64.234 62.300 0.012 0.000 1.036 407 V CB -0.857 30.980 31.823 0.024 0.000 0.654 407 V HN 0.486 nan 8.190 nan 0.000 0.451 408 R N 0.004 120.502 120.500 -0.003 0.000 2.070 408 R HA -0.166 4.174 4.340 -0.000 0.000 0.233 408 R C 2.133 178.417 176.300 -0.026 0.000 1.137 408 R CA 1.848 57.940 56.100 -0.015 0.000 0.945 408 R CB -0.596 29.695 30.300 -0.016 0.000 0.845 408 R HN 0.514 nan 8.270 nan 0.000 0.430 409 D N 0.199 120.586 120.400 -0.021 0.000 2.149 409 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 409 D C 1.968 178.257 176.300 -0.018 0.000 0.990 409 D CA 1.074 55.058 54.000 -0.027 0.000 0.839 409 D CB -0.086 40.703 40.800 -0.018 0.000 0.948 409 D HN 0.053 nan 8.370 nan 0.000 0.460 410 V N 0.427 120.343 119.914 0.004 0.000 2.379 410 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 410 V C 2.691 178.809 176.094 0.040 0.000 1.044 410 V CA 1.041 63.372 62.300 0.051 0.000 1.036 410 V CB -0.449 31.398 31.823 0.039 0.000 0.664 410 V HN 0.265 nan 8.190 nan 0.000 0.453 411 C N -0.146 119.119 119.300 -0.059 0.000 2.446 411 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 411 C C 3.165 178.090 174.990 -0.108 0.000 1.275 411 C CA 1.273 60.194 59.018 -0.161 0.000 1.727 411 C CB -0.924 26.727 27.740 -0.148 0.000 2.010 411 C HN 0.597 nan 8.230 nan 0.000 0.486 412 S N 0.702 116.373 115.700 -0.049 0.000 2.359 412 S HA -0.263 4.207 4.470 -0.000 0.000 0.223 412 S C 1.886 176.467 174.600 -0.032 0.000 1.039 412 S CA 1.755 59.949 58.200 -0.009 0.000 1.042 412 S CB -0.437 62.720 63.200 -0.071 0.000 0.915 412 S HN 0.692 nan 8.310 nan 0.000 0.439 413 K N -0.090 120.256 120.400 -0.089 0.000 2.089 413 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 413 K C 1.484 177.869 176.600 -0.358 0.000 1.048 413 K CA 1.747 57.904 56.287 -0.217 0.000 0.926 413 K CB -0.195 32.149 32.500 -0.260 0.000 0.714 413 K HN 0.464 nan 8.250 nan 0.000 0.448 414 Y N -0.809 119.359 120.300 -0.221 0.000 2.507 414 Y HA 0.194 4.744 4.550 -0.000 0.000 0.263 414 Y C 1.671 177.366 175.900 -0.341 0.000 1.093 414 Y CA -0.001 57.918 58.100 -0.301 0.000 1.285 414 Y CB 0.455 38.641 38.460 -0.456 0.000 1.115 414 Y HN -0.021 nan 8.280 nan 0.000 0.533 415 I N -2.375 118.072 120.570 -0.204 0.000 2.900 415 I HA -0.073 4.097 4.170 -0.000 0.000 0.251 415 I C 0.245 176.333 176.117 -0.048 0.000 1.102 415 I CA -0.119 61.026 61.300 -0.259 0.000 1.457 415 I CB -0.225 37.503 38.000 -0.453 0.000 1.285 415 I HN -0.127 nan 8.210 nan 0.000 0.459 416 Y N 3.932 124.190 120.300 -0.071 0.000 2.865 416 Y HA -0.204 4.346 4.550 -0.000 0.000 0.338 416 Y C 0.899 176.824 175.900 0.041 0.000 1.269 416 Y CA 0.732 58.845 58.100 0.022 0.000 1.585 416 Y CB -0.145 38.326 38.460 0.018 0.000 1.224 416 Y HN 0.234 nan 8.280 nan 0.000 0.554 417 D N 1.931 122.109 120.400 -0.370 0.000 3.059 417 D HA -0.232 4.408 4.640 -0.000 0.000 0.220 417 D C -0.532 175.757 176.300 -0.019 0.000 1.169 417 D CA 0.801 54.691 54.000 -0.183 0.000 0.902 417 D CB -0.453 40.260 40.800 -0.144 0.000 1.116 417 D HN 0.356 nan 8.370 nan 0.000 0.417 418 K N -0.201 120.210 120.400 0.019 0.000 2.098 418 K HA 0.417 4.737 4.320 -0.000 0.000 0.257 418 K C 0.212 176.890 176.600 0.130 0.000 0.999 418 K CA -0.382 55.948 56.287 0.071 0.000 0.924 418 K CB 1.035 33.572 32.500 0.062 0.000 1.028 418 K HN 0.147 nan 8.250 nan 0.000 0.466 419 C N 4.023 123.430 119.300 0.178 0.000 2.303 419 C HA 0.372 4.832 4.460 -0.000 0.000 0.341 419 C C -1.537 173.642 174.990 0.314 0.000 1.244 419 C CA -1.278 57.890 59.018 0.250 0.000 1.765 419 C CB 0.168 28.042 27.740 0.224 0.000 2.379 419 C HN 0.581 nan 8.230 nan 0.000 0.530 420 P HA 0.520 nan 4.420 nan 0.000 0.281 420 P C -0.964 176.504 177.300 0.279 0.000 1.281 420 P CA -0.187 63.107 63.100 0.322 0.000 0.811 420 P CB 1.216 33.054 31.700 0.230 0.000 1.154 421 A N 0.639 123.587 122.820 0.213 0.000 2.324 421 A HA 0.655 4.975 4.320 -0.000 0.000 0.330 421 A C -0.974 176.645 177.584 0.058 0.000 1.165 421 A CA -0.566 51.499 52.037 0.047 0.000 0.813 421 A CB 0.303 19.258 19.000 -0.075 0.000 1.197 421 A HN 0.552 nan 8.150 nan 0.000 0.484 422 L N 1.809 123.058 121.223 0.044 0.000 2.408 422 L HA 0.834 5.174 4.340 -0.000 0.000 0.268 422 L C -0.372 176.488 176.870 -0.017 0.000 0.986 422 L CA -0.120 54.719 54.840 -0.002 0.000 0.820 422 L CB 1.959 44.039 42.059 0.035 0.000 1.303 422 L HN 0.951 nan 8.230 nan 0.000 0.411 423 A N 4.207 127.000 122.820 -0.046 0.000 2.332 423 A HA 0.946 5.266 4.320 -0.000 0.000 0.300 423 A C -0.929 176.652 177.584 -0.004 0.000 1.153 423 A CA 0.040 52.074 52.037 -0.005 0.000 0.764 423 A CB 1.175 20.180 19.000 0.009 0.000 1.174 423 A HN 1.172 nan 8.150 nan 0.000 0.467 424 A N 2.104 124.945 122.820 0.034 0.000 2.343 424 A HA 0.774 5.094 4.320 -0.000 0.000 0.316 424 A C -0.905 176.741 177.584 0.103 0.000 1.104 424 A CA -0.496 51.567 52.037 0.045 0.000 0.768 424 A CB 1.342 20.360 19.000 0.028 0.000 1.213 424 A HN 1.287 nan 8.150 nan 0.000 0.456 425 V N 1.630 121.620 119.914 0.126 0.000 2.709 425 V HA 0.874 4.994 4.120 -0.000 0.000 0.308 425 V C 0.716 176.892 176.094 0.135 0.000 1.062 425 V CA 0.460 62.847 62.300 0.145 0.000 0.901 425 V CB 0.874 32.775 31.823 0.130 0.000 1.003 425 V HN 2.360 nan 8.190 nan 0.000 0.425 426 G N 5.326 114.193 108.800 0.111 0.000 2.445 426 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.212 426 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.212 426 G C -2.732 172.216 174.900 0.080 0.000 1.217 426 G CA -0.171 44.989 45.100 0.100 0.000 1.002 426 G HN 0.655 nan 8.290 nan 0.000 0.574 427 P HA 0.265 nan 4.420 nan 0.000 0.226 427 P C 1.192 178.532 177.300 0.066 0.000 1.783 427 P CA 0.065 63.203 63.100 0.063 0.000 0.980 427 P CB -1.055 30.681 31.700 0.061 0.000 1.967 428 I N -2.752 117.857 120.570 0.066 0.000 3.680 428 I HA 0.087 4.256 4.170 -0.000 0.000 0.306 428 I C 1.650 177.798 176.117 0.053 0.000 1.260 428 I CA -0.006 61.334 61.300 0.066 0.000 1.201 428 I CB -0.666 37.373 38.000 0.064 0.000 1.009 428 I HN 0.031 nan 8.210 nan 0.000 0.467 429 E N 1.920 122.146 120.200 0.043 0.000 2.130 429 E HA -0.332 4.018 4.350 -0.000 0.000 0.196 429 E C 2.179 178.797 176.600 0.030 0.000 0.998 429 E CA 1.740 58.160 56.400 0.033 0.000 0.806 429 E CB -0.036 29.680 29.700 0.026 0.000 0.738 429 E HN 0.754 nan 8.360 nan 0.000 0.459 430 Q N 0.197 120.017 119.800 0.033 0.000 2.167 430 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 430 Q C 0.603 176.621 176.000 0.031 0.000 0.970 430 Q CA 0.367 56.185 55.803 0.025 0.000 0.855 430 Q CB 0.032 28.782 28.738 0.020 0.000 0.911 430 Q HN 0.230 nan 8.270 nan 0.000 0.438 431 L N 1.425 122.680 121.223 0.053 0.000 2.367 431 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 431 L C -1.137 175.760 176.870 0.045 0.000 1.129 431 L CA 0.166 55.045 54.840 0.064 0.000 0.839 431 L CB 0.880 42.998 42.059 0.097 0.000 1.133 431 L HN 0.156 nan 8.230 nan 0.000 0.453 432 L N 3.620 124.864 121.223 0.034 0.000 2.600 432 L HA 0.492 4.832 4.340 -0.000 0.000 0.257 432 L C -1.353 175.532 176.870 0.026 0.000 1.048 432 L CA -0.450 54.408 54.840 0.030 0.000 0.869 432 L CB 1.737 43.810 42.059 0.024 0.000 1.482 432 L HN 0.815 nan 8.230 nan 0.000 0.408 433 D N 0.414 120.837 120.400 0.039 0.000 5.581 433 D HA -0.298 4.342 4.640 -0.000 0.000 0.244 433 D C 0.165 176.496 176.300 0.053 0.000 1.377 433 D CA 1.056 55.089 54.000 0.054 0.000 1.413 433 D CB -0.173 40.650 40.800 0.038 0.000 0.741 433 D HN 0.550 nan 8.370 nan 0.000 0.393 434 Y N 4.607 124.910 120.300 0.005 0.000 2.207 434 Y HA -0.216 4.333 4.550 -0.000 0.000 0.287 434 Y C 2.046 177.957 175.900 0.018 0.000 1.156 434 Y CA 2.211 60.314 58.100 0.005 0.000 1.182 434 Y CB -0.070 38.385 38.460 -0.007 0.000 0.979 434 Y HN 0.487 nan 8.280 nan 0.000 0.521 435 N N 0.235 119.029 118.700 0.157 0.000 2.018 435 N HA -0.206 4.534 4.740 -0.000 0.000 0.196 435 N C 1.847 177.362 175.510 0.009 0.000 1.043 435 N CA 1.630 54.743 53.050 0.106 0.000 0.856 435 N CB -0.323 38.224 38.487 0.099 0.000 1.042 435 N HN 0.324 nan 8.380 nan 0.000 0.423 436 R N 1.053 121.550 120.500 -0.004 0.000 2.091 436 R HA -0.025 4.315 4.340 -0.000 0.000 0.238 436 R C 2.363 178.620 176.300 -0.072 0.000 1.136 436 R CA 0.689 56.775 56.100 -0.023 0.000 0.959 436 R CB -1.059 29.238 30.300 -0.006 0.000 0.856 436 R HN 0.402 nan 8.270 nan 0.000 0.437 437 I N 0.421 120.910 120.570 -0.135 0.000 2.394 437 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 437 I C 2.579 178.554 176.117 -0.237 0.000 1.136 437 I CA 1.010 62.194 61.300 -0.193 0.000 1.425 437 I CB -0.234 37.595 38.000 -0.285 0.000 1.079 437 I HN 0.015 nan 8.210 nan 0.000 0.425 438 R N 1.180 121.504 120.500 -0.292 0.000 2.092 438 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 438 R C 2.085 178.382 176.300 -0.005 0.000 1.119 438 R CA 1.633 57.638 56.100 -0.158 0.000 0.970 438 R CB -0.502 29.779 30.300 -0.031 0.000 0.864 438 R HN 0.158 nan 8.270 nan 0.000 0.440 439 S N -0.675 114.999 115.700 -0.043 0.000 2.515 439 S HA 0.055 4.525 4.470 -0.000 0.000 0.231 439 S C 1.480 175.793 174.600 -0.478 0.000 0.987 439 S CA 0.772 58.856 58.200 -0.193 0.000 0.936 439 S CB 0.244 63.380 63.200 -0.106 0.000 0.766 439 S HN 0.613 nan 8.310 nan 0.000 0.528 440 G N 0.713 109.373 108.800 -0.233 0.000 2.920 440 G HA2 0.041 4.001 3.960 -0.000 0.000 0.208 440 G HA3 0.041 4.001 3.960 -0.000 0.000 0.208 440 G C 0.861 175.677 174.900 -0.141 0.000 1.159 440 G CA -0.015 44.969 45.100 -0.193 0.000 0.784 440 G HN 0.343 nan 8.290 nan 0.000 0.535 441 M N 0.427 119.950 119.600 -0.128 0.000 2.505 441 M HA 0.302 4.782 4.480 -0.000 0.000 0.230 441 M C -0.425 175.803 176.300 -0.121 0.000 1.153 441 M CA -0.245 55.047 55.300 -0.013 0.000 0.997 441 M CB -1.161 31.482 32.600 0.071 0.000 1.606 441 M HN 0.468 nan 8.290 nan 0.000 0.481 442 Y N -4.310 115.875 120.300 -0.193 0.000 2.565 442 Y HA 0.495 5.045 4.550 -0.000 0.000 0.330 442 Y C -1.035 175.021 175.900 0.260 0.000 1.150 442 Y CA -2.089 55.862 58.100 -0.248 0.000 1.055 442 Y CB 0.336 38.516 38.460 -0.467 0.000 1.337 442 Y HN 0.257 nan 8.280 nan 0.000 0.457 443 W N 3.539 125.045 121.300 0.343 0.000 3.086 443 W HA 0.003 4.662 4.660 -0.000 0.000 0.457 443 W C 0.494 177.084 176.519 0.119 0.000 1.834 443 W CA 0.102 57.590 57.345 0.239 0.000 0.462 443 W CB -0.969 28.584 29.460 0.155 0.000 2.860 443 W HN 1.470 nan 8.180 nan 0.000 0.422 444 I N 0.000 120.573 120.570 0.005 0.000 2.984 444 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 444 I CA 0.000 61.198 61.300 -0.170 0.000 1.566 444 I CB 0.000 37.731 38.000 -0.448 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494