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 1gdh_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKKILITWPL PEAAMARARE SYDVIAHGDD PKITIDEMIE TAKSVDALLI DATA SEQUENCE TLNEKCRKEV IDRIPENIKC ISTYSIGFDH IDLDACKARG IKVGNAPHGV DATA SEQUENCE TVATAEIAML LLLGSARRAG EGEKMIRTRS WPGWEPLELV GEKLDNKTLG DATA SEQUENCE IYGFGSIGQA LAKRAQGFDM DIDYFDTHRA SSSDEASYQA TFHDSLDSLL DATA SEQUENCE SVSQFFSLNA PSTPETRYFF NKATIKSLPQ GAIVVNTARG DLVDNELVVA DATA SEQUENCE ALEAGRLAYA GFDVFAGEPN INEGYYDLPN TFLFPHIGSA ATQAREDMAH DATA SEQUENCE QANDLIDALF GGADMSYALA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.576 176.600 -0.039 0.000 0.988 2 K CA 0.000 56.257 56.287 -0.049 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 3 K N 1.910 122.271 120.400 -0.066 0.000 2.368 3 K HA 0.232 4.551 4.320 -0.001 0.000 0.282 3 K C -0.020 176.611 176.600 0.052 0.000 1.035 3 K CA -0.409 55.782 56.287 -0.160 0.000 0.973 3 K CB 1.037 33.116 32.500 -0.703 0.000 0.957 3 K HN 0.493 nan 8.250 nan 0.000 0.474 4 K N 3.028 123.432 120.400 0.006 0.000 2.218 4 K HA 0.408 4.728 4.320 -0.001 0.000 0.276 4 K C 0.583 177.206 176.600 0.039 0.000 1.022 4 K CA -0.593 55.723 56.287 0.048 0.000 0.946 4 K CB 0.356 32.872 32.500 0.027 0.000 1.000 4 K HN 0.719 nan 8.250 nan 0.000 0.468 5 I N -1.099 119.489 120.570 0.029 0.000 2.730 5 I HA 0.622 4.792 4.170 -0.001 0.000 0.298 5 I C -0.839 175.287 176.117 0.014 0.000 1.089 5 I CA -1.465 59.829 61.300 -0.009 0.000 1.041 5 I CB 1.727 39.655 38.000 -0.119 0.000 1.235 5 I HN 0.506 nan 8.210 nan 0.000 0.423 6 L N 6.431 127.660 121.223 0.011 0.000 2.289 6 L HA 0.602 4.942 4.340 -0.001 0.000 0.285 6 L C -0.843 176.038 176.870 0.019 0.000 1.049 6 L CA -0.136 54.714 54.840 0.016 0.000 0.804 6 L CB 1.001 43.064 42.059 0.006 0.000 1.195 6 L HN 0.531 nan 8.230 nan 0.000 0.428 7 I N 4.845 125.432 120.570 0.029 0.000 2.355 7 I HA 0.232 4.401 4.170 -0.001 0.000 0.288 7 I C 1.090 177.228 176.117 0.036 0.000 0.999 7 I CA -0.345 60.977 61.300 0.037 0.000 1.163 7 I CB 1.694 39.715 38.000 0.035 0.000 1.316 7 I HN 0.782 nan 8.210 nan 0.000 0.454 8 T N 1.046 115.626 114.554 0.044 0.000 2.857 8 T HA -0.038 4.311 4.350 -0.001 0.000 0.266 8 T C 0.168 174.756 174.700 -0.186 0.000 1.048 8 T CA 0.708 62.783 62.100 -0.041 0.000 1.139 8 T CB 0.009 68.896 68.868 0.033 0.000 0.874 8 T HN 0.473 nan 8.240 nan 0.000 0.455 9 W N 1.460 122.763 121.300 0.005 0.000 2.781 9 W HA 0.557 5.216 4.660 -0.001 0.000 0.345 9 W C -2.838 173.642 176.519 -0.065 0.000 1.085 9 W CA -2.845 54.491 57.345 -0.016 0.000 1.198 9 W CB 0.896 30.319 29.460 -0.061 0.000 1.423 9 W HN -0.177 nan 8.180 nan 0.000 0.532 10 P HA 0.101 nan 4.420 nan 0.000 0.267 10 P C -0.568 176.740 177.300 0.014 0.000 1.209 10 P CA 0.411 63.550 63.100 0.065 0.000 0.763 10 P CB 0.389 32.125 31.700 0.060 0.000 0.816 11 L N 5.285 126.473 121.223 -0.058 0.000 2.331 11 L HA 0.541 4.881 4.340 -0.001 0.000 0.268 11 L C -1.901 174.929 176.870 -0.068 0.000 1.015 11 L CA -2.642 52.102 54.840 -0.159 0.000 0.807 11 L CB 0.691 42.607 42.059 -0.238 0.000 1.293 11 L HN 0.142 nan 8.230 nan 0.000 0.451 12 P HA -0.073 nan 4.420 nan 0.000 0.269 12 P C 0.388 177.690 177.300 0.003 0.000 1.205 12 P CA 0.240 63.331 63.100 -0.015 0.000 0.780 12 P CB 0.555 32.249 31.700 -0.011 0.000 0.858 13 E N 1.240 121.449 120.200 0.014 0.000 2.118 13 E HA -0.243 4.107 4.350 -0.001 0.000 0.195 13 E C 1.795 178.426 176.600 0.051 0.000 0.992 13 E CA 1.505 57.922 56.400 0.028 0.000 0.804 13 E CB -0.253 29.461 29.700 0.024 0.000 0.741 13 E HN 0.515 nan 8.360 nan 0.000 0.458 14 A N 0.735 123.594 122.820 0.065 0.000 1.929 14 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 14 A C 2.285 179.993 177.584 0.206 0.000 1.176 14 A CA 1.495 53.610 52.037 0.131 0.000 0.628 14 A CB -0.500 18.595 19.000 0.158 0.000 0.816 14 A HN 0.367 nan 8.150 nan 0.000 0.444 15 A N -0.737 122.174 122.820 0.152 0.000 1.872 15 A HA -0.049 4.270 4.320 -0.001 0.000 0.214 15 A C 2.112 179.783 177.584 0.145 0.000 1.187 15 A CA 1.824 53.973 52.037 0.186 0.000 0.614 15 A CB -0.500 18.548 19.000 0.081 0.000 0.826 15 A HN 0.376 nan 8.150 nan 0.000 0.442 16 M N 0.020 119.671 119.600 0.084 0.000 2.144 16 M HA -0.185 4.295 4.480 -0.001 0.000 0.260 16 M C 2.378 178.728 176.300 0.084 0.000 1.067 16 M CA 1.627 56.970 55.300 0.072 0.000 1.095 16 M CB -1.621 31.004 32.600 0.042 0.000 1.365 16 M HN 0.510 nan 8.290 nan 0.000 0.406 17 A N -0.497 122.374 122.820 0.085 0.000 1.897 17 A HA -0.147 4.172 4.320 -0.001 0.000 0.215 17 A C 2.385 180.014 177.584 0.074 0.000 1.181 17 A CA 1.584 53.663 52.037 0.071 0.000 0.620 17 A CB -0.614 18.424 19.000 0.064 0.000 0.821 17 A HN 0.461 nan 8.150 nan 0.000 0.443 18 R N -0.299 120.261 120.500 0.100 0.000 2.081 18 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 18 R C 2.318 178.682 176.300 0.108 0.000 1.131 18 R CA 1.424 57.573 56.100 0.082 0.000 0.960 18 R CB -0.422 29.933 30.300 0.091 0.000 0.856 18 R HN 0.434 nan 8.270 nan 0.000 0.436 19 A N 1.146 124.065 122.820 0.166 0.000 1.873 19 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 19 A C 2.104 179.809 177.584 0.202 0.000 1.193 19 A CA 1.663 53.848 52.037 0.246 0.000 0.629 19 A CB -0.516 18.607 19.000 0.204 0.000 0.826 19 A HN 0.358 nan 8.150 nan 0.000 0.447 20 R N -0.585 119.987 120.500 0.120 0.000 2.323 20 R HA 0.018 4.357 4.340 -0.001 0.000 0.198 20 R C 1.686 178.004 176.300 0.030 0.000 0.988 20 R CA 0.775 56.923 56.100 0.080 0.000 1.041 20 R CB -0.075 30.261 30.300 0.060 0.000 0.926 20 R HN 0.705 nan 8.270 nan 0.000 0.476 21 E N -0.588 119.618 120.200 0.010 0.000 2.060 21 E HA -0.032 4.318 4.350 -0.001 0.000 0.189 21 E C 1.333 177.869 176.600 -0.108 0.000 0.974 21 E CA 1.124 57.502 56.400 -0.036 0.000 0.808 21 E CB 0.339 30.019 29.700 -0.032 0.000 0.768 21 E HN 0.119 nan 8.360 nan 0.000 0.453 22 S N -0.667 114.908 115.700 -0.208 0.000 2.517 22 S HA 0.126 4.595 4.470 -0.001 0.000 0.214 22 S C -0.466 173.703 174.600 -0.719 0.000 0.991 22 S CA 0.137 58.038 58.200 -0.499 0.000 0.906 22 S CB 0.261 63.035 63.200 -0.709 0.000 0.789 22 S HN 0.114 nan 8.310 nan 0.000 0.513 23 Y N 0.737 121.056 120.300 0.033 0.000 2.609 23 Y HA 0.472 5.022 4.550 -0.001 0.000 0.342 23 Y C -0.546 175.362 175.900 0.015 0.000 1.058 23 Y CA -2.050 56.066 58.100 0.026 0.000 1.055 23 Y CB 0.770 39.272 38.460 0.070 0.000 1.292 23 Y HN -0.121 nan 8.280 nan 0.000 0.476 24 D N 1.527 122.038 120.400 0.185 0.000 2.313 24 D HA 0.424 5.063 4.640 -0.001 0.000 0.239 24 D C -1.326 175.044 176.300 0.116 0.000 1.142 24 D CA 0.060 54.122 54.000 0.103 0.000 0.847 24 D CB 1.301 42.136 40.800 0.059 0.000 1.082 24 D HN 0.290 nan 8.370 nan 0.000 0.480 25 V N 5.687 125.658 119.914 0.096 0.000 2.459 25 V HA 0.352 4.472 4.120 -0.001 0.000 0.295 25 V C 0.564 176.688 176.094 0.051 0.000 1.029 25 V CA -0.822 61.529 62.300 0.085 0.000 0.874 25 V CB 1.865 33.745 31.823 0.095 0.000 0.985 25 V HN 0.453 nan 8.190 nan 0.000 0.438 26 I N 4.350 124.946 120.570 0.042 0.000 2.297 26 I HA 0.497 4.667 4.170 -0.001 0.000 0.291 26 I C 0.546 176.684 176.117 0.035 0.000 1.033 26 I CA -0.193 61.127 61.300 0.033 0.000 1.253 26 I CB 1.302 39.321 38.000 0.031 0.000 1.396 26 I HN 0.692 nan 8.210 nan 0.000 0.476 27 A N 6.891 129.724 122.820 0.022 0.000 2.252 27 A HA 0.321 4.640 4.320 -0.001 0.000 0.309 27 A C -0.476 177.102 177.584 -0.011 0.000 1.285 27 A CA -0.411 51.633 52.037 0.012 0.000 0.900 27 A CB 0.234 19.234 19.000 0.000 0.000 1.157 27 A HN 0.749 nan 8.150 nan 0.000 0.536 28 H N 2.398 121.413 119.070 -0.092 0.000 2.473 28 H HA 0.485 5.041 4.556 -0.001 0.000 0.327 28 H C 0.622 175.840 175.328 -0.182 0.000 1.105 28 H CA 0.463 56.424 56.048 -0.145 0.000 1.280 28 H CB 1.494 31.139 29.762 -0.196 0.000 1.450 28 H HN 0.768 nan 8.280 nan 0.000 0.492 29 G N 2.156 110.569 108.800 -0.645 0.000 2.562 29 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.275 29 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.275 29 G C 0.502 175.165 174.900 -0.396 0.000 1.196 29 G CA -0.190 44.680 45.100 -0.385 0.000 0.908 29 G HN 0.794 nan 8.290 nan 0.000 0.524 30 D N -1.323 118.955 120.400 -0.204 0.000 2.333 30 D HA 0.059 4.698 4.640 -0.001 0.000 0.208 30 D C 1.585 177.836 176.300 -0.081 0.000 0.984 30 D CA 1.218 55.115 54.000 -0.170 0.000 0.873 30 D CB -1.039 39.910 40.800 0.249 0.000 0.935 30 D HN 0.489 nan 8.370 nan 0.000 0.521 31 D N 2.098 122.446 120.400 -0.086 0.000 2.612 31 D HA -0.156 4.483 4.640 -0.001 0.000 0.279 31 D C -1.407 174.870 176.300 -0.038 0.000 1.324 31 D CA 1.966 55.933 54.000 -0.055 0.000 1.135 31 D CB -2.511 38.236 40.800 -0.088 0.000 1.774 31 D HN 0.359 nan 8.370 nan 0.000 0.598 32 P HA 0.291 nan 4.420 nan 0.000 0.270 32 P C -0.615 176.687 177.300 0.004 0.000 1.551 32 P CA -0.494 62.598 63.100 -0.014 0.000 1.049 32 P CB 0.391 32.087 31.700 -0.007 0.000 1.397 33 K N 3.123 123.496 120.400 -0.045 0.000 2.443 33 K HA 0.011 4.330 4.320 -0.001 0.000 0.268 33 K C 0.209 176.758 176.600 -0.085 0.000 0.971 33 K CA -0.354 55.816 56.287 -0.196 0.000 0.902 33 K CB 0.242 32.629 32.500 -0.189 0.000 0.950 33 K HN 0.293 nan 8.250 nan 0.000 0.525 34 I N 1.665 121.995 120.570 -0.400 0.000 2.556 34 I HA -0.060 4.109 4.170 -0.001 0.000 0.284 34 I C 0.184 176.156 176.117 -0.242 0.000 1.114 34 I CA 0.248 61.172 61.300 -0.627 0.000 1.418 34 I CB 0.754 38.252 38.000 -0.835 0.000 1.394 34 I HN 0.820 nan 8.210 nan 0.000 0.552 35 T N 5.094 119.540 114.554 -0.181 0.000 2.928 35 T HA 0.325 4.674 4.350 -0.001 0.000 0.284 35 T C 1.548 176.202 174.700 -0.075 0.000 1.008 35 T CA -0.850 61.204 62.100 -0.076 0.000 1.057 35 T CB 1.394 70.236 68.868 -0.044 0.000 1.018 35 T HN 0.422 nan 8.240 nan 0.000 0.493 36 I N 1.214 121.767 120.570 -0.027 0.000 2.151 36 I HA -0.200 3.970 4.170 -0.001 0.000 0.243 36 I C 2.149 178.249 176.117 -0.029 0.000 1.080 36 I CA 1.621 62.910 61.300 -0.017 0.000 1.339 36 I CB -1.124 36.881 38.000 0.007 0.000 1.039 36 I HN 0.762 nan 8.210 nan 0.000 0.409 37 D N 0.327 120.712 120.400 -0.025 0.000 2.092 37 D HA -0.255 4.385 4.640 -0.001 0.000 0.193 37 D C 2.000 178.279 176.300 -0.034 0.000 0.994 37 D CA 1.536 55.523 54.000 -0.022 0.000 0.828 37 D CB -0.230 40.561 40.800 -0.014 0.000 0.963 37 D HN 0.502 nan 8.370 nan 0.000 0.450 38 E N 0.572 120.741 120.200 -0.052 0.000 2.097 38 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 38 E C 2.198 178.747 176.600 -0.084 0.000 1.000 38 E CA 0.917 57.275 56.400 -0.070 0.000 0.804 38 E CB -0.152 29.483 29.700 -0.107 0.000 0.740 38 E HN 0.175 nan 8.360 nan 0.000 0.454 39 M N 0.251 119.791 119.600 -0.101 0.000 2.117 39 M HA -0.166 4.313 4.480 -0.001 0.000 0.262 39 M C 1.764 178.039 176.300 -0.042 0.000 1.065 39 M CA 1.282 56.533 55.300 -0.083 0.000 1.114 39 M CB 0.001 32.558 32.600 -0.072 0.000 1.361 39 M HN 0.197 nan 8.290 nan 0.000 0.408 40 I N 0.512 121.064 120.570 -0.030 0.000 2.252 40 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 40 I C 2.291 178.400 176.117 -0.014 0.000 1.102 40 I CA 1.441 62.731 61.300 -0.016 0.000 1.385 40 I CB -1.683 36.311 38.000 -0.011 0.000 1.064 40 I HN 0.356 nan 8.210 nan 0.000 0.414 41 E N 0.891 121.081 120.200 -0.017 0.000 2.106 41 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 41 E C 2.019 178.613 176.600 -0.010 0.000 0.984 41 E CA 1.603 57.996 56.400 -0.012 0.000 0.806 41 E CB -0.103 29.589 29.700 -0.013 0.000 0.750 41 E HN 0.366 nan 8.360 nan 0.000 0.458 42 T N -0.283 114.261 114.554 -0.017 0.000 3.043 42 T HA 0.152 4.502 4.350 -0.001 0.000 0.263 42 T C 1.699 176.396 174.700 -0.005 0.000 1.094 42 T CA 0.649 62.743 62.100 -0.011 0.000 1.127 42 T CB -0.095 68.761 68.868 -0.018 0.000 0.905 42 T HN 0.282 nan 8.240 nan 0.000 0.490 43 A N 2.183 124.999 122.820 -0.007 0.000 2.019 43 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 43 A C 2.204 179.792 177.584 0.007 0.000 1.164 43 A CA 1.150 53.187 52.037 0.001 0.000 0.644 43 A CB -0.371 18.628 19.000 -0.001 0.000 0.805 43 A HN 0.399 nan 8.150 nan 0.000 0.449 44 K N 0.058 120.460 120.400 0.004 0.000 2.209 44 K HA -0.041 4.279 4.320 -0.001 0.000 0.204 44 K C 1.319 177.924 176.600 0.008 0.000 1.048 44 K CA 1.425 57.715 56.287 0.006 0.000 0.940 44 K CB -0.080 32.422 32.500 0.003 0.000 0.729 44 K HN 0.429 nan 8.250 nan 0.000 0.451 45 S N 0.586 116.291 115.700 0.008 0.000 2.556 45 S HA 0.058 4.528 4.470 -0.001 0.000 0.216 45 S C 0.433 175.041 174.600 0.013 0.000 0.970 45 S CA -0.349 57.856 58.200 0.009 0.000 0.912 45 S CB 0.232 63.437 63.200 0.007 0.000 0.790 45 S HN 0.190 nan 8.310 nan 0.000 0.504 46 V N -2.029 117.896 119.914 0.018 0.000 3.167 46 V HA 0.607 4.727 4.120 -0.001 0.000 0.310 46 V C -0.753 175.367 176.094 0.043 0.000 1.207 46 V CA -0.889 61.427 62.300 0.026 0.000 1.059 46 V CB 1.636 33.474 31.823 0.026 0.000 1.079 46 V HN -0.106 nan 8.190 nan 0.000 0.446 47 D N 0.772 121.215 120.400 0.071 0.000 2.392 47 D HA 0.598 5.238 4.640 -0.001 0.000 0.206 47 D C 0.543 176.964 176.300 0.202 0.000 1.046 47 D CA 1.424 55.510 54.000 0.143 0.000 0.865 47 D CB 1.414 42.300 40.800 0.143 0.000 0.969 47 D HN 1.079 nan 8.370 nan 0.000 0.509 48 A N 0.068 122.966 122.820 0.129 0.000 2.610 48 A HA 0.643 4.962 4.320 -0.001 0.000 0.291 48 A C -1.837 175.749 177.584 0.004 0.000 1.086 48 A CA -0.631 51.432 52.037 0.044 0.000 0.677 48 A CB 0.939 19.926 19.000 -0.021 0.000 1.278 48 A HN 0.013 nan 8.150 nan 0.000 0.414 49 L N 0.998 122.213 121.223 -0.015 0.000 2.333 49 L HA 0.532 4.872 4.340 -0.001 0.000 0.280 49 L C -0.970 175.904 176.870 0.007 0.000 1.004 49 L CA -0.428 54.413 54.840 0.001 0.000 0.820 49 L CB 1.666 43.730 42.059 0.009 0.000 1.247 49 L HN 0.661 nan 8.230 nan 0.000 0.416 50 L N 5.683 126.920 121.223 0.024 0.000 2.277 50 L HA 0.542 4.881 4.340 -0.001 0.000 0.284 50 L C -0.355 176.573 176.870 0.097 0.000 1.028 50 L CA -0.440 54.436 54.840 0.060 0.000 0.835 50 L CB 1.048 43.140 42.059 0.055 0.000 1.215 50 L HN 0.552 nan 8.230 nan 0.000 0.425 51 I N 0.912 121.565 120.570 0.138 0.000 3.023 51 I HA 0.758 4.928 4.170 -0.001 0.000 0.312 51 I C 0.279 176.540 176.117 0.240 0.000 1.056 51 I CA -0.421 60.992 61.300 0.188 0.000 1.033 51 I CB 2.158 40.263 38.000 0.175 0.000 1.233 51 I HN 0.459 nan 8.210 nan 0.000 0.462 52 T N 0.209 114.918 114.554 0.258 0.000 2.844 52 T HA 0.405 4.754 4.350 -0.001 0.000 0.274 52 T C 1.030 175.728 174.700 -0.004 0.000 0.991 52 T CA -0.724 61.461 62.100 0.142 0.000 0.983 52 T CB 1.024 69.892 68.868 0.000 0.000 1.310 52 T HN 0.750 nan 8.240 nan 0.000 0.596 53 L N -0.137 120.914 121.223 -0.288 0.000 2.622 53 L HA 0.226 4.566 4.340 -0.001 0.000 0.233 53 L C 1.272 177.962 176.870 -0.300 0.000 1.156 53 L CA 0.856 55.271 54.840 -0.709 0.000 0.866 53 L CB -2.168 39.533 42.059 -0.596 0.000 0.980 53 L HN 0.517 nan 8.230 nan 0.000 0.448 54 N N 1.024 119.662 118.700 -0.103 0.000 2.416 54 N HA -0.048 4.691 4.740 -0.001 0.000 0.177 54 N C -0.073 175.537 175.510 0.165 0.000 1.036 54 N CA 0.441 53.510 53.050 0.033 0.000 0.901 54 N CB 0.312 38.839 38.487 0.067 0.000 0.976 54 N HN 0.475 nan 8.380 nan 0.000 0.444 55 E N 1.118 121.451 120.200 0.222 0.000 2.044 55 E HA 0.222 4.571 4.350 -0.001 0.000 0.282 55 E C 0.051 176.806 176.600 0.259 0.000 1.031 55 E CA -0.051 56.481 56.400 0.221 0.000 0.824 55 E CB 0.415 30.241 29.700 0.210 0.000 1.076 55 E HN 0.112 nan 8.360 nan 0.000 0.395 56 K N 2.447 122.955 120.400 0.179 0.000 2.219 56 K HA 0.219 4.539 4.320 -0.001 0.000 0.280 56 K C -0.231 176.424 176.600 0.091 0.000 1.104 56 K CA -0.517 55.868 56.287 0.164 0.000 0.925 56 K CB -0.364 32.211 32.500 0.124 0.000 1.261 56 K HN 0.660 nan 8.250 nan 0.000 0.445 57 C N 5.125 124.454 119.300 0.049 0.000 2.379 57 C HA 0.347 4.806 4.460 -0.001 0.000 0.476 57 C C 0.607 175.591 174.990 -0.010 0.000 1.068 57 C CA -0.984 58.037 59.018 0.004 0.000 1.406 57 C CB -1.530 26.191 27.740 -0.032 0.000 1.496 57 C HN 0.796 nan 8.230 nan 0.000 0.551 58 R N 0.893 121.402 120.500 0.015 0.000 2.541 58 R HA 0.440 4.779 4.340 -0.001 0.000 0.254 58 R C 1.597 177.903 176.300 0.009 0.000 1.130 58 R CA -0.105 56.003 56.100 0.014 0.000 1.152 58 R CB 0.306 30.624 30.300 0.030 0.000 1.222 58 R HN 0.423 nan 8.270 nan 0.000 0.579 59 K N 1.190 121.596 120.400 0.010 0.000 2.034 59 K HA -0.228 4.091 4.320 -0.001 0.000 0.214 59 K C 1.717 178.321 176.600 0.006 0.000 1.051 59 K CA 2.257 58.547 56.287 0.006 0.000 0.931 59 K CB -0.871 31.634 32.500 0.008 0.000 0.715 59 K HN 0.662 nan 8.250 nan 0.000 0.446 60 E N -0.151 120.056 120.200 0.011 0.000 2.396 60 E HA -0.074 4.276 4.350 -0.001 0.000 0.200 60 E C 1.852 178.458 176.600 0.010 0.000 1.023 60 E CA 1.125 57.531 56.400 0.011 0.000 0.857 60 E CB -0.009 29.699 29.700 0.014 0.000 0.775 60 E HN 0.389 nan 8.360 nan 0.000 0.525 61 V N 0.835 120.755 119.914 0.010 0.000 2.795 61 V HA -0.103 4.017 4.120 -0.001 0.000 0.243 61 V C 2.017 178.113 176.094 0.003 0.000 1.069 61 V CA 0.374 62.679 62.300 0.008 0.000 1.089 61 V CB 0.080 31.911 31.823 0.015 0.000 0.756 61 V HN 0.216 nan 8.190 nan 0.000 0.471 62 I N 0.545 121.114 120.570 -0.001 0.000 2.361 62 I HA -0.205 3.964 4.170 -0.001 0.000 0.251 62 I C 2.191 178.305 176.117 -0.004 0.000 1.133 62 I CA 1.496 62.792 61.300 -0.006 0.000 1.413 62 I CB -1.127 36.866 38.000 -0.012 0.000 1.073 62 I HN 0.343 nan 8.210 nan 0.000 0.424 63 D N 0.987 121.387 120.400 -0.001 0.000 2.158 63 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 63 D C 2.305 178.606 176.300 0.000 0.000 0.995 63 D CA 0.972 54.972 54.000 0.000 0.000 0.846 63 D CB -0.187 40.614 40.800 0.002 0.000 0.941 63 D HN 0.176 nan 8.370 nan 0.000 0.456 64 R N -0.345 120.156 120.500 0.001 0.000 2.299 64 R HA 0.216 4.555 4.340 -0.001 0.000 0.197 64 R C 1.153 177.452 176.300 -0.000 0.000 0.971 64 R CA -0.203 55.898 56.100 0.001 0.000 1.030 64 R CB -0.694 29.607 30.300 0.001 0.000 0.932 64 R HN 0.286 nan 8.270 nan 0.000 0.477 65 I N 2.363 122.932 120.570 -0.001 0.000 2.556 65 I HA 0.163 4.333 4.170 -0.001 0.000 0.284 65 I C -2.087 174.030 176.117 0.000 0.000 1.114 65 I CA -2.152 59.147 61.300 -0.001 0.000 1.418 65 I CB 1.152 39.150 38.000 -0.003 0.000 1.394 65 I HN -0.013 nan 8.210 nan 0.000 0.552 66 P HA 0.053 nan 4.420 nan 0.000 0.272 66 P C 0.323 177.627 177.300 0.007 0.000 1.223 66 P CA -0.320 62.782 63.100 0.004 0.000 0.784 66 P CB 0.582 32.285 31.700 0.005 0.000 0.923 67 E N 1.682 121.886 120.200 0.007 0.000 2.265 67 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 67 E C 1.236 177.845 176.600 0.015 0.000 0.996 67 E CA 0.977 57.382 56.400 0.009 0.000 0.832 67 E CB -0.286 29.419 29.700 0.008 0.000 0.756 67 E HN 0.492 nan 8.360 nan 0.000 0.491 68 N N 0.655 119.366 118.700 0.018 0.000 2.244 68 N HA -0.146 4.594 4.740 -0.001 0.000 0.183 68 N C 0.703 176.236 175.510 0.038 0.000 1.016 68 N CA 0.457 53.525 53.050 0.029 0.000 0.866 68 N CB -0.436 38.068 38.487 0.028 0.000 0.980 68 N HN 0.036 nan 8.380 nan 0.000 0.430 69 I N 1.547 122.133 120.570 0.026 0.000 2.406 69 I HA 0.058 4.227 4.170 -0.001 0.000 0.293 69 I C 0.842 176.965 176.117 0.009 0.000 1.101 69 I CA 0.121 61.434 61.300 0.022 0.000 1.334 69 I CB 0.700 38.707 38.000 0.011 0.000 1.421 69 I HN -0.020 nan 8.210 nan 0.000 0.513 70 K N 3.643 124.048 120.400 0.009 0.000 2.413 70 K HA 0.265 4.585 4.320 -0.001 0.000 0.204 70 K C -0.516 176.057 176.600 -0.046 0.000 1.041 70 K CA 0.110 56.390 56.287 -0.013 0.000 1.082 70 K CB 0.503 33.002 32.500 -0.002 0.000 0.871 70 K HN 0.493 nan 8.250 nan 0.000 0.535 71 C N 1.405 120.669 119.300 -0.060 0.000 2.369 71 C HA 0.663 5.123 4.460 -0.001 0.000 0.322 71 C C -0.781 174.160 174.990 -0.081 0.000 1.258 71 C CA -0.766 58.183 59.018 -0.115 0.000 1.487 71 C CB -0.163 27.432 27.740 -0.242 0.000 2.165 71 C HN 0.288 nan 8.230 nan 0.000 0.483 72 I N 4.587 125.115 120.570 -0.070 0.000 2.512 72 I HA 0.309 4.478 4.170 -0.001 0.000 0.287 72 I C -0.281 175.824 176.117 -0.019 0.000 1.069 72 I CA 0.115 61.394 61.300 -0.036 0.000 1.056 72 I CB 2.007 39.992 38.000 -0.025 0.000 1.229 72 I HN 0.537 nan 8.210 nan 0.000 0.429 73 S N 3.499 119.203 115.700 0.008 0.000 2.478 73 S HA 0.461 4.930 4.470 -0.001 0.000 0.312 73 S C -0.479 174.184 174.600 0.106 0.000 1.094 73 S CA -0.269 57.962 58.200 0.051 0.000 1.081 73 S CB 1.509 64.739 63.200 0.049 0.000 1.007 73 S HN 0.589 nan 8.310 nan 0.000 0.475 74 T N 4.212 118.848 114.554 0.136 0.000 2.756 74 T HA 0.319 4.668 4.350 -0.001 0.000 0.290 74 T C -0.927 173.880 174.700 0.179 0.000 0.985 74 T CA -0.323 61.900 62.100 0.204 0.000 0.955 74 T CB 0.038 69.084 68.868 0.297 0.000 0.930 74 T HN 0.579 nan 8.240 nan 0.000 0.451 75 Y N 5.139 125.469 120.300 0.050 0.000 2.644 75 Y HA 0.467 5.017 4.550 -0.001 0.000 0.354 75 Y C 0.346 176.213 175.900 -0.055 0.000 1.166 75 Y CA 0.489 58.585 58.100 -0.006 0.000 1.591 75 Y CB -0.439 38.022 38.460 0.002 0.000 1.346 75 Y HN 0.628 nan 8.280 nan 0.000 0.497 76 S N 3.982 119.558 115.700 -0.206 0.000 2.680 76 S HA 0.249 4.718 4.470 -0.001 0.000 0.284 76 S C -0.192 174.308 174.600 -0.166 0.000 1.055 76 S CA -0.655 57.445 58.200 -0.167 0.000 0.849 76 S CB 0.100 63.274 63.200 -0.043 0.000 1.068 76 S HN 0.516 nan 8.310 nan 0.000 0.453 77 I N 1.998 122.461 120.570 -0.178 0.000 3.081 77 I HA 0.346 4.515 4.170 -0.001 0.000 0.274 77 I C 1.558 177.602 176.117 -0.123 0.000 1.178 77 I CA 0.794 62.001 61.300 -0.156 0.000 1.460 77 I CB -0.349 37.546 38.000 -0.175 0.000 1.137 77 I HN 0.581 nan 8.210 nan 0.000 0.443 78 G N 0.026 108.723 108.800 -0.171 0.000 2.531 78 G HA2 0.474 4.433 3.960 -0.001 0.000 0.313 78 G HA3 0.474 4.433 3.960 -0.001 0.000 0.313 78 G C -0.386 174.437 174.900 -0.127 0.000 1.238 78 G CA -0.298 44.601 45.100 -0.334 0.000 0.994 78 G HN 0.251 nan 8.290 nan 0.000 0.493 79 F N -2.394 117.636 119.950 0.132 0.000 2.802 79 F HA 0.364 4.890 4.527 -0.001 0.000 0.346 79 F C 0.509 176.381 175.800 0.121 0.000 1.229 79 F CA -0.971 57.120 58.000 0.152 0.000 1.142 79 F CB 0.026 39.039 39.000 0.021 0.000 1.146 79 F HN 0.253 nan 8.300 nan 0.000 0.510 80 D N 0.656 121.110 120.400 0.091 0.000 2.265 80 D HA -0.170 4.469 4.640 -0.001 0.000 0.208 80 D C 2.082 178.492 176.300 0.185 0.000 0.977 80 D CA 1.824 55.886 54.000 0.104 0.000 0.871 80 D CB -0.280 40.531 40.800 0.019 0.000 0.925 80 D HN 0.593 nan 8.370 nan 0.000 0.485 81 H N -0.818 118.286 119.070 0.058 0.000 2.539 81 H HA 0.226 4.781 4.556 -0.001 0.000 0.269 81 H C 0.229 175.604 175.328 0.078 0.000 0.980 81 H CA -0.123 55.961 56.048 0.059 0.000 1.152 81 H CB -0.214 29.574 29.762 0.043 0.000 1.407 81 H HN 0.092 nan 8.280 nan 0.000 0.564 82 I N 1.762 122.166 120.570 -0.277 0.000 2.406 82 I HA 0.101 4.270 4.170 -0.001 0.000 0.290 82 I C -0.150 175.940 176.117 -0.045 0.000 0.999 82 I CA -0.881 60.294 61.300 -0.209 0.000 1.124 82 I CB 2.122 39.971 38.000 -0.251 0.000 1.289 82 I HN -0.118 nan 8.210 nan 0.000 0.441 83 D N 6.904 127.284 120.400 -0.034 0.000 2.416 83 D HA 0.130 4.769 4.640 -0.001 0.000 0.240 83 D C 1.064 177.343 176.300 -0.035 0.000 1.250 83 D CA 0.206 54.199 54.000 -0.012 0.000 0.967 83 D CB 0.822 41.618 40.800 -0.006 0.000 1.059 83 D HN 0.525 nan 8.370 nan 0.000 0.512 84 L N 2.344 123.539 121.223 -0.046 0.000 2.141 84 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 84 L C 1.773 178.601 176.870 -0.070 0.000 1.094 84 L CA 0.629 55.414 54.840 -0.090 0.000 0.763 84 L CB -0.060 41.900 42.059 -0.166 0.000 0.908 84 L HN 0.257 nan 8.230 nan 0.000 0.437 85 D N 0.663 121.036 120.400 -0.045 0.000 2.081 85 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 85 D C 2.241 178.523 176.300 -0.029 0.000 0.986 85 D CA 1.698 55.679 54.000 -0.033 0.000 0.837 85 D CB -0.193 40.597 40.800 -0.017 0.000 0.985 85 D HN 0.242 nan 8.370 nan 0.000 0.448 86 A N 0.405 123.212 122.820 -0.022 0.000 2.042 86 A HA -0.257 4.063 4.320 -0.001 0.000 0.222 86 A C 2.567 180.136 177.584 -0.025 0.000 1.167 86 A CA 1.731 53.757 52.037 -0.018 0.000 0.649 86 A CB -1.016 17.976 19.000 -0.013 0.000 0.809 86 A HN 0.390 nan 8.150 nan 0.000 0.457 87 C N -1.388 117.891 119.300 -0.035 0.000 2.476 87 C HA 0.107 4.567 4.460 -0.001 0.000 0.278 87 C C 3.372 178.338 174.990 -0.040 0.000 1.274 87 C CA 1.600 60.594 59.018 -0.040 0.000 1.713 87 C CB -0.984 26.723 27.740 -0.055 0.000 2.039 87 C HN 0.773 nan 8.230 nan 0.000 0.484 88 K N 0.834 121.207 120.400 -0.045 0.000 2.032 88 K HA -0.053 4.266 4.320 -0.001 0.000 0.209 88 K C 2.107 178.689 176.600 -0.030 0.000 1.048 88 K CA 2.037 58.298 56.287 -0.042 0.000 0.927 88 K CB -1.308 31.165 32.500 -0.045 0.000 0.712 88 K HN 0.603 nan 8.250 nan 0.000 0.441 89 A N 0.451 123.256 122.820 -0.025 0.000 1.978 89 A HA -0.138 4.182 4.320 -0.001 0.000 0.220 89 A C 2.262 179.837 177.584 -0.015 0.000 1.170 89 A CA 1.959 53.985 52.037 -0.018 0.000 0.636 89 A CB -0.280 18.712 19.000 -0.014 0.000 0.810 89 A HN 0.555 nan 8.150 nan 0.000 0.448 90 R N -1.573 118.916 120.500 -0.017 0.000 2.362 90 R HA 0.269 4.609 4.340 -0.001 0.000 0.227 90 R C 1.007 177.298 176.300 -0.015 0.000 0.905 90 R CA 0.753 56.844 56.100 -0.014 0.000 1.067 90 R CB -0.060 30.232 30.300 -0.013 0.000 1.078 90 R HN 0.665 nan 8.270 nan 0.000 0.516 91 G N 1.442 110.230 108.800 -0.020 0.000 2.160 91 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.251 91 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.251 91 G C 0.006 174.890 174.900 -0.026 0.000 1.008 91 G CA 0.221 45.308 45.100 -0.022 0.000 0.724 91 G HN 0.288 nan 8.290 nan 0.000 0.514 92 I N 0.978 121.529 120.570 -0.031 0.000 2.352 92 I HA 0.526 4.696 4.170 -0.001 0.000 0.290 92 I C 0.922 177.009 176.117 -0.050 0.000 1.036 92 I CA 0.029 61.307 61.300 -0.037 0.000 1.336 92 I CB 1.019 38.998 38.000 -0.034 0.000 1.407 92 I HN 0.259 nan 8.210 nan 0.000 0.497 93 K N 6.195 126.560 120.400 -0.058 0.000 2.234 93 K HA 0.649 4.968 4.320 -0.001 0.000 0.282 93 K C -0.808 175.748 176.600 -0.074 0.000 1.039 93 K CA -0.371 55.874 56.287 -0.070 0.000 0.928 93 K CB 1.260 33.714 32.500 -0.077 0.000 1.039 93 K HN 0.442 nan 8.250 nan 0.000 0.470 94 V N 1.817 121.687 119.914 -0.074 0.000 2.531 94 V HA 0.803 4.922 4.120 -0.001 0.000 0.301 94 V C 0.492 176.555 176.094 -0.052 0.000 1.034 94 V CA -0.671 61.591 62.300 -0.063 0.000 0.865 94 V CB 1.885 33.662 31.823 -0.076 0.000 0.995 94 V HN 1.126 nan 8.190 nan 0.000 0.424 95 G N 3.268 112.061 108.800 -0.011 0.000 2.569 95 G HA2 0.723 4.682 3.960 -0.001 0.000 0.300 95 G HA3 0.723 4.682 3.960 -0.001 0.000 0.300 95 G C -1.061 173.894 174.900 0.091 0.000 1.269 95 G CA -0.677 44.445 45.100 0.038 0.000 0.959 95 G HN 0.721 nan 8.290 nan 0.000 0.478 96 N N -1.442 117.339 118.700 0.135 0.000 3.002 96 N HA 0.723 5.462 4.740 -0.001 0.000 0.331 96 N C -0.760 174.747 175.510 -0.004 0.000 1.384 96 N CA -0.628 52.483 53.050 0.102 0.000 0.780 96 N CB 1.671 40.244 38.487 0.143 0.000 1.492 96 N HN 0.752 nan 8.380 nan 0.000 0.608 97 A N -0.052 122.681 122.820 -0.145 0.000 2.536 97 A HA 0.506 4.825 4.320 -0.001 0.000 0.329 97 A C -2.231 175.111 177.584 -0.403 0.000 1.321 97 A CA -1.099 50.721 52.037 -0.362 0.000 0.804 97 A CB 0.698 19.508 19.000 -0.317 0.000 1.126 97 A HN 0.674 nan 8.150 nan 0.000 0.480 98 P HA 0.185 nan 4.420 nan 0.000 0.272 98 P C -0.233 176.811 177.300 -0.427 0.000 1.408 98 P CA 0.350 63.203 63.100 -0.411 0.000 0.996 98 P CB -0.009 31.500 31.700 -0.320 0.000 1.481 99 H N -1.456 117.463 119.070 -0.251 0.000 2.710 99 H HA 0.567 5.122 4.556 -0.001 0.000 0.361 99 H C 0.902 176.128 175.328 -0.170 0.000 1.175 99 H CA -0.369 55.572 56.048 -0.178 0.000 1.206 99 H CB 1.479 31.148 29.762 -0.156 0.000 1.750 99 H HN -0.031 nan 8.280 nan 0.000 0.553 100 G N 0.356 109.177 108.800 0.035 0.000 2.130 100 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.216 100 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.216 100 G C 0.563 175.424 174.900 -0.065 0.000 0.999 100 G CA 0.514 45.596 45.100 -0.031 0.000 0.686 100 G HN 0.777 nan 8.290 nan 0.000 0.515 101 V N -4.083 115.792 119.914 -0.065 0.000 3.432 101 V HA 0.397 4.516 4.120 -0.001 0.000 0.298 101 V C 1.868 177.921 176.094 -0.068 0.000 1.464 101 V CA 1.596 63.848 62.300 -0.080 0.000 1.046 101 V CB 0.157 31.917 31.823 -0.105 0.000 0.887 101 V HN 0.102 nan 8.190 nan 0.000 0.441 102 T N 1.398 115.916 114.554 -0.059 0.000 2.701 102 T HA -0.090 4.259 4.350 -0.001 0.000 0.263 102 T C 1.895 176.554 174.700 -0.069 0.000 1.040 102 T CA 2.272 64.332 62.100 -0.067 0.000 1.147 102 T CB -0.032 68.796 68.868 -0.066 0.000 0.865 102 T HN 0.345 nan 8.240 nan 0.000 0.426 103 V N 1.610 121.489 119.914 -0.058 0.000 2.323 103 V HA -0.086 4.034 4.120 -0.001 0.000 0.244 103 V C 2.874 178.940 176.094 -0.047 0.000 1.041 103 V CA 1.530 63.800 62.300 -0.051 0.000 1.025 103 V CB -1.163 30.637 31.823 -0.039 0.000 0.656 103 V HN 0.507 nan 8.190 nan 0.000 0.451 104 A N -0.302 122.489 122.820 -0.050 0.000 1.948 104 A HA -0.269 4.050 4.320 -0.001 0.000 0.220 104 A C 2.348 179.902 177.584 -0.050 0.000 1.177 104 A CA 2.723 54.730 52.037 -0.050 0.000 0.636 104 A CB -0.848 18.117 19.000 -0.059 0.000 0.815 104 A HN 0.524 nan 8.150 nan 0.000 0.449 105 T N -0.594 113.927 114.554 -0.056 0.000 2.978 105 T HA 0.232 4.581 4.350 -0.001 0.000 0.262 105 T C 2.188 176.854 174.700 -0.057 0.000 1.063 105 T CA 0.960 63.026 62.100 -0.056 0.000 1.140 105 T CB -0.200 68.629 68.868 -0.066 0.000 0.886 105 T HN 0.574 nan 8.240 nan 0.000 0.470 106 A N 1.832 124.615 122.820 -0.062 0.000 1.898 106 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 106 A C 2.164 179.722 177.584 -0.042 0.000 1.181 106 A CA 1.343 53.341 52.037 -0.066 0.000 0.620 106 A CB -0.460 18.494 19.000 -0.077 0.000 0.819 106 A HN 0.507 nan 8.150 nan 0.000 0.442 107 E N -0.291 119.893 120.200 -0.027 0.000 2.058 107 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 107 E C 1.785 178.390 176.600 0.009 0.000 0.997 107 E CA 1.247 57.644 56.400 -0.005 0.000 0.801 107 E CB -0.242 29.454 29.700 -0.007 0.000 0.746 107 E HN 0.511 nan 8.360 nan 0.000 0.450 108 I N 0.707 121.278 120.570 0.003 0.000 2.493 108 I HA -0.173 3.996 4.170 -0.001 0.000 0.254 108 I C 2.300 178.448 176.117 0.052 0.000 1.160 108 I CA 0.799 62.129 61.300 0.049 0.000 1.445 108 I CB -1.036 36.980 38.000 0.026 0.000 1.086 108 I HN 0.034 nan 8.210 nan 0.000 0.433 109 A N -0.045 122.770 122.820 -0.008 0.000 1.930 109 A HA -0.169 4.150 4.320 -0.001 0.000 0.215 109 A C 2.252 179.812 177.584 -0.041 0.000 1.176 109 A CA 1.007 53.022 52.037 -0.036 0.000 0.632 109 A CB -0.404 18.556 19.000 -0.067 0.000 0.819 109 A HN 0.284 nan 8.150 nan 0.000 0.445 110 M N -0.604 118.968 119.600 -0.047 0.000 2.175 110 M HA -0.019 4.460 4.480 -0.001 0.000 0.264 110 M C 1.787 178.041 176.300 -0.076 0.000 1.063 110 M CA 1.181 56.423 55.300 -0.096 0.000 1.119 110 M CB -0.574 31.980 32.600 -0.077 0.000 1.377 110 M HN 0.344 nan 8.290 nan 0.000 0.415 111 L N -0.303 120.939 121.223 0.031 0.000 2.083 111 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 111 L C 1.872 178.860 176.870 0.198 0.000 1.083 111 L CA 1.890 56.813 54.840 0.138 0.000 0.752 111 L CB -0.770 41.432 42.059 0.239 0.000 0.899 111 L HN 0.395 nan 8.230 nan 0.000 0.433 112 L N -1.719 119.564 121.223 0.101 0.000 2.240 112 L HA -0.119 4.221 4.340 -0.001 0.000 0.211 112 L C 2.373 179.295 176.870 0.085 0.000 1.106 112 L CA 0.516 55.397 54.840 0.069 0.000 0.793 112 L CB -0.334 41.663 42.059 -0.104 0.000 0.927 112 L HN 0.263 nan 8.230 nan 0.000 0.446 113 L N -0.925 120.300 121.223 0.003 0.000 2.072 113 L HA -0.190 4.150 4.340 -0.001 0.000 0.205 113 L C 2.399 179.215 176.870 -0.089 0.000 1.079 113 L CA 0.700 55.526 54.840 -0.024 0.000 0.752 113 L CB -0.186 41.786 42.059 -0.145 0.000 0.906 113 L HN 0.240 nan 8.230 nan 0.000 0.436 114 L N -0.195 120.934 121.223 -0.157 0.000 2.049 114 L HA 0.025 4.364 4.340 -0.001 0.000 0.203 114 L C 2.344 179.125 176.870 -0.150 0.000 1.074 114 L CA 2.081 56.798 54.840 -0.204 0.000 0.749 114 L CB -1.197 40.720 42.059 -0.237 0.000 0.907 114 L HN 0.113 nan 8.230 nan 0.000 0.439 115 G N -1.841 106.912 108.800 -0.079 0.000 2.498 115 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.219 115 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.219 115 G C 1.542 176.101 174.900 -0.568 0.000 1.119 115 G CA 0.934 45.804 45.100 -0.383 0.000 0.766 115 G HN 0.458 nan 8.290 nan 0.000 0.552 116 S N 0.578 116.101 115.700 -0.295 0.000 2.356 116 S HA 0.155 4.625 4.470 -0.001 0.000 0.219 116 S C 2.819 177.010 174.600 -0.682 0.000 1.036 116 S CA 0.814 58.679 58.200 -0.558 0.000 0.965 116 S CB -0.305 62.808 63.200 -0.144 0.000 0.864 116 S HN 0.514 nan 8.310 nan 0.000 0.471 117 A N 1.482 124.154 122.820 -0.246 0.000 1.986 117 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 117 A C 1.898 179.351 177.584 -0.219 0.000 1.171 117 A CA 1.395 53.364 52.037 -0.113 0.000 0.640 117 A CB -0.237 18.819 19.000 0.095 0.000 0.811 117 A HN 0.213 nan 8.150 nan 0.000 0.451 118 R N -1.449 118.884 120.500 -0.279 0.000 2.397 118 R HA 0.203 4.543 4.340 -0.001 0.000 0.241 118 R C -0.161 175.962 176.300 -0.295 0.000 0.914 118 R CA 0.074 56.037 56.100 -0.229 0.000 1.071 118 R CB -0.298 29.901 30.300 -0.168 0.000 1.116 118 R HN 0.643 nan 8.270 nan 0.000 0.524 119 R N -0.282 119.942 120.500 -0.460 0.000 3.336 119 R HA -0.215 4.125 4.340 -0.001 0.000 0.260 119 R C 0.847 176.954 176.300 -0.322 0.000 1.032 119 R CA 0.506 56.377 56.100 -0.383 0.000 0.693 119 R CB -2.227 27.967 30.300 -0.176 0.000 1.134 119 R HN 0.241 nan 8.270 nan 0.000 0.433 120 A N 0.118 122.618 122.820 -0.534 0.000 1.969 120 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 120 A C 2.314 179.669 177.584 -0.382 0.000 1.169 120 A CA 1.525 53.261 52.037 -0.502 0.000 0.635 120 A CB -0.264 18.327 19.000 -0.682 0.000 0.810 120 A HN 0.605 nan 8.150 nan 0.000 0.445 121 G N -0.184 108.371 108.800 -0.410 0.000 2.408 121 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 121 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 121 G C 1.382 176.278 174.900 -0.006 0.000 1.150 121 G CA 0.880 45.959 45.100 -0.034 0.000 0.776 121 G HN 0.670 nan 8.290 nan 0.000 0.542 122 E N 0.344 120.524 120.200 -0.032 0.000 2.107 122 E HA -0.003 4.346 4.350 -0.001 0.000 0.191 122 E C 2.759 179.321 176.600 -0.063 0.000 0.982 122 E CA 0.484 56.873 56.400 -0.019 0.000 0.809 122 E CB -0.253 29.447 29.700 -0.000 0.000 0.756 122 E HN 0.373 nan 8.360 nan 0.000 0.459 123 G N 1.941 110.675 108.800 -0.111 0.000 2.433 123 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.216 123 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.216 123 G C 1.502 176.325 174.900 -0.129 0.000 1.186 123 G CA 0.451 45.457 45.100 -0.157 0.000 0.779 123 G HN 0.091 nan 8.290 nan 0.000 0.543 124 E N 0.260 120.415 120.200 -0.074 0.000 2.118 124 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 124 E C 2.368 178.963 176.600 -0.008 0.000 0.992 124 E CA 0.926 57.310 56.400 -0.026 0.000 0.804 124 E CB -0.156 29.565 29.700 0.035 0.000 0.741 124 E HN 0.502 nan 8.360 nan 0.000 0.458 125 K N 0.439 120.839 120.400 0.001 0.000 2.057 125 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 125 K C 2.270 178.873 176.600 0.006 0.000 1.050 125 K CA 1.007 57.304 56.287 0.016 0.000 0.935 125 K CB -0.114 32.402 32.500 0.027 0.000 0.715 125 K HN 0.053 nan 8.250 nan 0.000 0.439 126 M N 0.815 120.401 119.600 -0.024 0.000 2.080 126 M HA -0.197 4.283 4.480 -0.001 0.000 0.260 126 M C 1.793 178.095 176.300 0.003 0.000 1.068 126 M CA 1.379 56.669 55.300 -0.017 0.000 1.109 126 M CB -0.012 32.541 32.600 -0.078 0.000 1.342 126 M HN 0.111 nan 8.290 nan 0.000 0.405 127 I N 0.439 120.975 120.570 -0.055 0.000 2.113 127 I HA -0.284 3.886 4.170 -0.001 0.000 0.238 127 I C 2.466 178.609 176.117 0.044 0.000 1.070 127 I CA 1.604 62.900 61.300 -0.007 0.000 1.332 127 I CB -1.464 36.504 38.000 -0.054 0.000 1.044 127 I HN 0.372 nan 8.210 nan 0.000 0.402 128 R N 0.480 120.998 120.500 0.029 0.000 2.148 128 R HA -0.095 4.244 4.340 -0.001 0.000 0.227 128 R C 2.014 178.343 176.300 0.047 0.000 1.103 128 R CA 1.688 57.812 56.100 0.041 0.000 0.983 128 R CB -1.134 29.189 30.300 0.038 0.000 0.874 128 R HN 0.566 nan 8.270 nan 0.000 0.451 129 T N -2.459 112.124 114.554 0.048 0.000 3.100 129 T HA 0.104 4.453 4.350 -0.001 0.000 0.253 129 T C 0.483 175.222 174.700 0.064 0.000 1.118 129 T CA -0.158 61.973 62.100 0.051 0.000 1.058 129 T CB 0.011 68.906 68.868 0.045 0.000 0.953 129 T HN 0.167 nan 8.240 nan 0.000 0.515 130 R N 0.036 120.586 120.500 0.085 0.000 3.656 130 R HA -0.118 4.222 4.340 -0.001 0.000 0.297 130 R C 0.674 177.046 176.300 0.120 0.000 1.166 130 R CA 0.751 56.916 56.100 0.109 0.000 0.799 130 R CB -2.751 27.598 30.300 0.080 0.000 1.285 130 R HN 0.378 nan 8.270 nan 0.000 0.477 131 S N -0.726 115.051 115.700 0.128 0.000 2.660 131 S HA 0.028 4.498 4.470 -0.001 0.000 0.227 131 S C -0.280 174.449 174.600 0.215 0.000 0.948 131 S CA -0.364 57.913 58.200 0.129 0.000 0.948 131 S CB 0.003 63.257 63.200 0.090 0.000 0.779 131 S HN 0.375 nan 8.310 nan 0.000 0.487 132 W N 4.723 126.035 121.300 0.020 0.000 2.387 132 W HA 0.415 5.074 4.660 -0.002 0.000 0.310 132 W C -2.050 174.486 176.519 0.028 0.000 1.181 132 W CA -2.810 54.550 57.345 0.024 0.000 1.333 132 W CB 0.731 30.210 29.460 0.031 0.000 1.286 132 W HN 0.060 nan 8.180 nan 0.000 0.455 133 P HA 0.267 nan 4.420 nan 0.000 0.255 133 P C 0.321 177.425 177.300 -0.327 0.000 1.248 133 P CA 0.758 63.794 63.100 -0.107 0.000 0.807 133 P CB 0.476 32.179 31.700 0.006 0.000 1.150 134 G N -0.052 108.270 108.800 -0.797 0.000 2.541 134 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.686 134 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.686 134 G C -1.487 173.393 174.900 -0.033 0.000 1.286 134 G CA -0.727 43.921 45.100 -0.752 0.000 0.894 134 G HN 0.230 nan 8.290 nan 0.000 0.575 135 W N 1.450 122.732 121.300 -0.029 0.000 2.193 135 W HA 0.534 5.195 4.660 0.001 0.000 0.338 135 W C 0.585 177.154 176.519 0.084 0.000 1.310 135 W CA 0.900 58.343 57.345 0.163 0.000 1.243 135 W CB 0.380 29.920 29.460 0.133 0.000 1.165 135 W HN 0.715 nan 8.180 nan 0.000 0.566 136 E N 5.834 125.817 120.200 -0.361 0.000 2.392 136 E HA 0.097 4.447 4.350 -0.001 0.000 0.279 136 E C -2.019 173.946 176.600 -1.058 0.000 0.964 136 E CA -1.738 54.398 56.400 -0.439 0.000 0.777 136 E CB 1.827 31.440 29.700 -0.145 0.000 1.249 136 E HN 0.179 nan 8.360 nan 0.000 0.449 137 P HA -0.096 nan 4.420 nan 0.000 0.221 137 P C 0.657 177.731 177.300 -0.376 0.000 1.145 137 P CA 1.102 63.844 63.100 -0.598 0.000 0.795 137 P CB 0.427 32.039 31.700 -0.148 0.000 0.775 138 L N -0.684 120.366 121.223 -0.289 0.000 3.110 138 L HA 0.284 4.623 4.340 -0.001 0.000 0.266 138 L C 0.767 177.538 176.870 -0.166 0.000 1.257 138 L CA -0.284 54.450 54.840 -0.177 0.000 1.038 138 L CB 0.176 42.173 42.059 -0.102 0.000 1.395 138 L HN -0.102 nan 8.230 nan 0.000 0.566 139 E N 1.727 121.784 120.200 -0.240 0.000 2.129 139 E HA 0.186 4.535 4.350 -0.001 0.000 0.283 139 E C 0.277 176.794 176.600 -0.137 0.000 1.080 139 E CA -0.244 56.060 56.400 -0.159 0.000 0.867 139 E CB 0.435 30.039 29.700 -0.160 0.000 1.056 139 E HN 0.239 nan 8.360 nan 0.000 0.404 140 L N 3.143 124.312 121.223 -0.090 0.000 3.597 140 L HA -0.228 4.112 4.340 -0.001 0.000 0.440 140 L C -0.589 176.230 176.870 -0.085 0.000 1.277 140 L CA -0.189 54.604 54.840 -0.079 0.000 0.852 140 L CB -1.382 40.620 42.059 -0.096 0.000 1.708 140 L HN 0.353 nan 8.230 nan 0.000 0.885 141 V N 0.224 120.092 119.914 -0.077 0.000 2.488 141 V HA 0.568 4.687 4.120 -0.001 0.000 0.277 141 V C 1.247 177.309 176.094 -0.053 0.000 1.046 141 V CA 0.787 63.047 62.300 -0.067 0.000 0.986 141 V CB 1.335 33.120 31.823 -0.064 0.000 0.989 141 V HN 0.474 nan 8.190 nan 0.000 0.475 142 G N 4.305 113.070 108.800 -0.057 0.000 3.414 142 G HA2 0.697 4.657 3.960 -0.001 0.000 0.189 142 G HA3 0.697 4.657 3.960 -0.001 0.000 0.189 142 G C -0.431 174.454 174.900 -0.025 0.000 1.329 142 G CA -0.135 44.929 45.100 -0.061 0.000 0.851 142 G HN 0.736 nan 8.290 nan 0.000 0.671 143 E N -0.774 119.421 120.200 -0.009 0.000 2.392 143 E HA 0.493 4.843 4.350 -0.001 0.000 0.279 143 E C -1.319 175.320 176.600 0.065 0.000 0.964 143 E CA -0.934 55.490 56.400 0.040 0.000 0.777 143 E CB 2.036 31.776 29.700 0.066 0.000 1.249 143 E HN 0.189 nan 8.360 nan 0.000 0.449 144 K N 1.117 121.560 120.400 0.072 0.000 2.138 144 K HA 0.268 4.588 4.320 -0.001 0.000 0.251 144 K C 0.541 177.185 176.600 0.074 0.000 1.015 144 K CA -0.215 56.112 56.287 0.067 0.000 0.917 144 K CB 0.800 33.339 32.500 0.065 0.000 1.021 144 K HN 0.507 nan 8.250 nan 0.000 0.485 145 L N 0.557 121.789 121.223 0.015 0.000 2.408 145 L HA -0.018 4.322 4.340 -0.001 0.000 0.215 145 L C 0.678 177.533 176.870 -0.025 0.000 1.081 145 L CA -0.109 54.660 54.840 -0.118 0.000 0.840 145 L CB -0.177 41.723 42.059 -0.266 0.000 1.002 145 L HN 0.731 nan 8.230 nan 0.000 0.468 146 D N 0.673 121.106 120.400 0.054 0.000 2.525 146 D HA -0.176 4.463 4.640 -0.001 0.000 0.235 146 D C 0.167 176.503 176.300 0.060 0.000 1.137 146 D CA 0.277 54.315 54.000 0.064 0.000 0.868 146 D CB 0.321 41.160 40.800 0.064 0.000 1.180 146 D HN 0.108 nan 8.370 nan 0.000 0.465 147 N N 0.335 119.071 118.700 0.059 0.000 2.681 147 N HA -0.163 4.577 4.740 -0.001 0.000 0.250 147 N C -0.583 174.977 175.510 0.084 0.000 1.133 147 N CA 0.899 53.989 53.050 0.066 0.000 0.732 147 N CB -0.408 38.115 38.487 0.060 0.000 1.107 147 N HN 0.565 nan 8.380 nan 0.000 0.559 148 K N 0.958 121.412 120.400 0.090 0.000 2.098 148 K HA 0.308 4.627 4.320 -0.001 0.000 0.261 148 K C 0.862 177.546 176.600 0.139 0.000 0.987 148 K CA -0.168 56.215 56.287 0.160 0.000 0.916 148 K CB 0.773 33.436 32.500 0.272 0.000 1.039 148 K HN 0.200 nan 8.250 nan 0.000 0.455 149 T N -0.649 114.023 114.554 0.196 0.000 2.771 149 T HA 0.409 4.759 4.350 -0.001 0.000 0.291 149 T C -0.083 174.750 174.700 0.222 0.000 0.954 149 T CA -0.899 61.301 62.100 0.167 0.000 1.045 149 T CB 0.607 69.558 68.868 0.137 0.000 0.917 149 T HN 0.276 nan 8.240 nan 0.000 0.484 150 L N 3.753 125.068 121.223 0.153 0.000 2.272 150 L HA 0.727 5.066 4.340 -0.001 0.000 0.289 150 L C 0.292 177.264 176.870 0.170 0.000 1.032 150 L CA -0.249 54.689 54.840 0.164 0.000 0.810 150 L CB 0.842 42.935 42.059 0.058 0.000 1.205 150 L HN 0.949 nan 8.230 nan 0.000 0.422 151 G N 6.495 115.437 108.800 0.236 0.000 2.319 151 G HA2 0.553 4.513 3.960 -0.001 0.000 0.308 151 G HA3 0.553 4.513 3.960 -0.001 0.000 0.308 151 G C -0.652 174.357 174.900 0.181 0.000 1.117 151 G CA -0.441 44.816 45.100 0.260 0.000 0.903 151 G HN 0.626 nan 8.290 nan 0.000 0.436 152 I N 2.545 123.215 120.570 0.168 0.000 2.339 152 I HA 0.148 4.318 4.170 -0.001 0.000 0.290 152 I C -0.854 175.412 176.117 0.248 0.000 0.994 152 I CA -1.015 60.358 61.300 0.122 0.000 1.191 152 I CB 1.562 39.688 38.000 0.211 0.000 1.343 152 I HN 0.384 nan 8.210 nan 0.000 0.458 153 Y N 6.120 126.380 120.300 -0.067 0.000 2.518 153 Y HA 0.581 5.130 4.550 -0.001 0.000 0.344 153 Y C 0.451 176.371 175.900 0.033 0.000 0.982 153 Y CA -1.322 56.812 58.100 0.056 0.000 1.234 153 Y CB 0.485 38.956 38.460 0.017 0.000 1.114 153 Y HN 0.728 nan 8.280 nan 0.000 0.515 154 G N 5.958 114.882 108.800 0.206 0.000 3.035 154 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.674 154 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.674 154 G C -1.031 173.971 174.900 0.170 0.000 1.159 154 G CA -0.799 44.318 45.100 0.028 0.000 1.098 154 G HN 0.525 nan 8.290 nan 0.000 0.473 155 F N 3.524 123.481 119.950 0.012 0.000 2.980 155 F HA 0.501 5.028 4.527 -0.001 0.000 0.299 155 F C 1.364 177.108 175.800 -0.094 0.000 1.211 155 F CA -0.163 57.784 58.000 -0.089 0.000 1.328 155 F CB 0.006 38.861 39.000 -0.241 0.000 1.154 155 F HN 0.616 nan 8.300 nan 0.000 0.528 156 G N -0.062 108.675 108.800 -0.105 0.000 2.580 156 G HA2 0.013 3.972 3.960 -0.001 0.000 0.225 156 G HA3 0.013 3.972 3.960 -0.001 0.000 0.225 156 G C 1.219 175.973 174.900 -0.243 0.000 1.521 156 G CA 0.318 45.333 45.100 -0.141 0.000 1.068 156 G HN 0.268 nan 8.290 nan 0.000 0.564 157 S N -0.844 114.753 115.700 -0.171 0.000 2.345 157 S HA -0.056 4.413 4.470 -0.001 0.000 0.220 157 S C 2.508 176.988 174.600 -0.200 0.000 1.031 157 S CA 0.958 59.056 58.200 -0.171 0.000 0.996 157 S CB -0.405 62.731 63.200 -0.106 0.000 0.882 157 S HN 0.391 nan 8.310 nan 0.000 0.445 158 I N 1.202 121.672 120.570 -0.167 0.000 2.226 158 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 158 I C 2.634 178.628 176.117 -0.204 0.000 1.100 158 I CA 1.181 62.385 61.300 -0.160 0.000 1.374 158 I CB -0.811 37.112 38.000 -0.128 0.000 1.057 158 I HN 0.378 nan 8.210 nan 0.000 0.413 159 G N -0.006 108.657 108.800 -0.229 0.000 2.450 159 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.220 159 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.220 159 G C 1.581 176.191 174.900 -0.483 0.000 1.130 159 G CA 0.647 45.605 45.100 -0.237 0.000 0.760 159 G HN 0.456 nan 8.290 nan 0.000 0.557 160 Q N -0.338 119.036 119.800 -0.709 0.000 2.339 160 Q HA 0.334 4.674 4.340 -0.001 0.000 0.205 160 Q C 2.839 178.465 176.000 -0.622 0.000 0.925 160 Q CA 0.532 55.758 55.803 -0.961 0.000 0.898 160 Q CB 0.074 28.317 28.738 -0.826 0.000 1.013 160 Q HN 0.432 nan 8.270 nan 0.000 0.504 161 A N 0.811 123.429 122.820 -0.337 0.000 2.067 161 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 161 A C 1.956 179.433 177.584 -0.179 0.000 1.158 161 A CA 0.844 52.766 52.037 -0.192 0.000 0.661 161 A CB -0.276 18.648 19.000 -0.127 0.000 0.801 161 A HN 0.328 nan 8.150 nan 0.000 0.452 162 L N -0.635 120.460 121.223 -0.214 0.000 2.068 162 L HA 0.146 4.485 4.340 -0.001 0.000 0.204 162 L C 2.629 179.413 176.870 -0.145 0.000 1.076 162 L CA 1.931 56.685 54.840 -0.144 0.000 0.753 162 L CB -0.739 41.250 42.059 -0.118 0.000 0.910 162 L HN 0.273 nan 8.230 nan 0.000 0.439 163 A N -0.123 122.550 122.820 -0.244 0.000 1.940 163 A HA -0.280 4.040 4.320 -0.001 0.000 0.219 163 A C 2.430 179.908 177.584 -0.176 0.000 1.176 163 A CA 2.062 53.966 52.037 -0.221 0.000 0.631 163 A CB -0.724 18.066 19.000 -0.349 0.000 0.814 163 A HN 0.543 nan 8.150 nan 0.000 0.446 164 K N -0.372 119.868 120.400 -0.267 0.000 2.009 164 K HA -0.199 4.120 4.320 -0.001 0.000 0.210 164 K C 2.193 178.838 176.600 0.074 0.000 1.049 164 K CA 1.785 58.106 56.287 0.058 0.000 0.929 164 K CB -0.247 32.312 32.500 0.098 0.000 0.714 164 K HN 0.417 nan 8.250 nan 0.000 0.440 165 R N -0.338 120.185 120.500 0.037 0.000 2.148 165 R HA -0.017 4.323 4.340 -0.001 0.000 0.223 165 R C 2.273 178.693 176.300 0.200 0.000 1.088 165 R CA 0.998 57.162 56.100 0.106 0.000 0.985 165 R CB -0.105 30.236 30.300 0.069 0.000 0.880 165 R HN 0.325 nan 8.270 nan 0.000 0.451 166 A N 0.268 123.151 122.820 0.106 0.000 1.930 166 A HA -0.085 4.235 4.320 -0.001 0.000 0.215 166 A C 1.888 179.570 177.584 0.163 0.000 1.176 166 A CA 0.681 52.782 52.037 0.105 0.000 0.632 166 A CB -0.101 18.895 19.000 -0.006 0.000 0.819 166 A HN 0.148 nan 8.150 nan 0.000 0.445 167 Q N -0.287 119.593 119.800 0.134 0.000 2.364 167 Q HA -0.104 4.235 4.340 -0.001 0.000 0.207 167 Q C 1.940 178.003 176.000 0.105 0.000 0.970 167 Q CA 1.060 56.941 55.803 0.129 0.000 0.888 167 Q CB -0.316 28.515 28.738 0.155 0.000 0.951 167 Q HN 0.683 nan 8.270 nan 0.000 0.469 168 G N -0.903 107.962 108.800 0.108 0.000 2.421 168 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.217 168 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.217 168 G C 0.813 175.643 174.900 -0.116 0.000 1.143 168 G CA 0.020 45.113 45.100 -0.012 0.000 0.784 168 G HN 0.256 nan 8.290 nan 0.000 0.541 169 F N 0.760 120.697 119.950 -0.022 0.000 2.773 169 F HA 0.229 4.756 4.527 0.000 0.000 0.304 169 F C 0.828 176.608 175.800 -0.033 0.000 1.129 169 F CA -0.082 57.895 58.000 -0.038 0.000 1.378 169 F CB 0.278 39.234 39.000 -0.072 0.000 1.095 169 F HN 0.019 nan 8.300 nan 0.000 0.565 170 D N -0.311 120.160 120.400 0.119 0.000 3.041 170 D HA -0.201 4.439 4.640 -0.001 0.000 0.220 170 D C 0.294 176.640 176.300 0.076 0.000 1.157 170 D CA 0.568 54.615 54.000 0.079 0.000 0.876 170 D CB -1.292 39.541 40.800 0.056 0.000 1.107 170 D HN 0.236 nan 8.370 nan 0.000 0.422 171 M N 0.299 119.943 119.600 0.073 0.000 2.245 171 M HA 0.071 4.551 4.480 -0.001 0.000 0.330 171 M C 0.537 176.878 176.300 0.069 0.000 1.098 171 M CA 0.552 55.873 55.300 0.035 0.000 1.172 171 M CB 0.526 33.106 32.600 -0.032 0.000 1.467 171 M HN -0.187 nan 8.290 nan 0.000 0.454 172 D N 2.776 123.223 120.400 0.077 0.000 2.359 172 D HA 0.337 4.977 4.640 -0.001 0.000 0.230 172 D C -0.690 175.677 176.300 0.113 0.000 1.118 172 D CA -0.241 53.819 54.000 0.100 0.000 0.844 172 D CB 0.902 41.763 40.800 0.100 0.000 1.059 172 D HN 0.264 nan 8.370 nan 0.000 0.493 173 I N 2.986 123.633 120.570 0.128 0.000 2.322 173 I HA 0.059 4.228 4.170 -0.001 0.000 0.292 173 I C 0.272 176.488 176.117 0.165 0.000 1.060 173 I CA -0.078 61.303 61.300 0.136 0.000 1.309 173 I CB 0.528 38.613 38.000 0.142 0.000 1.415 173 I HN 0.073 nan 8.210 nan 0.000 0.492 174 D N 5.767 126.268 120.400 0.167 0.000 2.252 174 D HA 0.596 5.235 4.640 -0.001 0.000 0.245 174 D C -0.859 175.566 176.300 0.209 0.000 1.009 174 D CA -0.086 54.042 54.000 0.214 0.000 0.870 174 D CB 1.549 42.446 40.800 0.162 0.000 1.251 174 D HN 0.402 nan 8.370 nan 0.000 0.460 175 Y N -0.429 119.914 120.300 0.073 0.000 2.597 175 Y HA 0.723 5.272 4.550 -0.001 0.000 0.340 175 Y C -2.180 173.822 175.900 0.170 0.000 1.097 175 Y CA -1.730 56.379 58.100 0.016 0.000 1.037 175 Y CB 1.085 39.333 38.460 -0.353 0.000 1.305 175 Y HN 0.291 nan 8.280 nan 0.000 0.463 176 F N 2.795 122.766 119.950 0.034 0.000 2.518 176 F HA 0.680 5.206 4.527 -0.001 0.000 0.323 176 F C -1.651 174.363 175.800 0.357 0.000 1.129 176 F CA -0.738 57.243 58.000 -0.032 0.000 0.920 176 F CB 1.495 40.448 39.000 -0.079 0.000 1.160 176 F HN 0.753 nan 8.300 nan 0.000 0.440 177 D N 2.332 122.473 120.400 -0.431 0.000 2.581 177 D HA 0.282 4.921 4.640 -0.001 0.000 0.232 177 D C 0.778 176.695 176.300 -0.637 0.000 1.143 177 D CA -0.010 53.751 54.000 -0.398 0.000 0.881 177 D CB 2.532 43.449 40.800 0.195 0.000 1.500 177 D HN 0.593 nan 8.370 nan 0.000 0.458 178 T N -0.748 113.544 114.554 -0.436 0.000 2.684 178 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 178 T C 0.748 175.343 174.700 -0.174 0.000 1.036 178 T CA 1.206 63.151 62.100 -0.257 0.000 1.148 178 T CB -0.578 68.156 68.868 -0.224 0.000 0.863 178 T HN 0.424 nan 8.240 nan 0.000 0.436 179 H N 1.616 120.687 119.070 0.001 0.000 2.690 179 H HA 0.500 5.055 4.556 -0.001 0.000 0.289 179 H C 0.285 175.604 175.328 -0.016 0.000 1.089 179 H CA -0.957 55.092 56.048 0.001 0.000 1.299 179 H CB 0.568 30.333 29.762 0.006 0.000 1.405 179 H HN 0.226 nan 8.280 nan 0.000 0.463 180 R N 2.461 122.921 120.500 -0.066 0.000 2.566 180 R HA 0.097 4.437 4.340 -0.001 0.000 0.273 180 R C -0.193 176.073 176.300 -0.056 0.000 0.981 180 R CA -0.069 55.819 56.100 -0.353 0.000 1.091 180 R CB 0.318 30.046 30.300 -0.953 0.000 0.924 180 R HN 0.714 nan 8.270 nan 0.000 0.411 181 A N 3.523 126.413 122.820 0.118 0.000 2.332 181 A HA 0.184 4.503 4.320 -0.001 0.000 0.258 181 A C 0.053 177.678 177.584 0.067 0.000 1.087 181 A CA -0.145 51.978 52.037 0.143 0.000 0.802 181 A CB 0.916 20.071 19.000 0.259 0.000 1.042 181 A HN 0.812 nan 8.150 nan 0.000 0.489 182 S N -0.103 115.627 115.700 0.050 0.000 2.573 182 S HA 0.133 4.603 4.470 -0.001 0.000 0.277 182 S C 1.543 176.162 174.600 0.032 0.000 1.346 182 S CA 0.043 58.255 58.200 0.020 0.000 1.034 182 S CB 0.234 63.438 63.200 0.006 0.000 0.879 182 S HN 0.836 nan 8.310 nan 0.000 0.528 183 S N 2.991 118.700 115.700 0.015 0.000 2.420 183 S HA -0.125 4.345 4.470 -0.001 0.000 0.237 183 S C 1.897 176.509 174.600 0.019 0.000 1.023 183 S CA 1.548 59.761 58.200 0.021 0.000 0.991 183 S CB -0.466 62.739 63.200 0.009 0.000 0.792 183 S HN 0.747 nan 8.310 nan 0.000 0.488 184 S N 1.887 117.588 115.700 0.002 0.000 2.414 184 S HA -0.024 4.446 4.470 -0.001 0.000 0.227 184 S C 1.318 175.890 174.600 -0.047 0.000 1.022 184 S CA 0.702 58.886 58.200 -0.025 0.000 0.958 184 S CB -0.333 62.846 63.200 -0.034 0.000 0.797 184 S HN 0.394 nan 8.310 nan 0.000 0.493 185 D N 2.018 122.416 120.400 -0.004 0.000 2.084 185 D HA -0.096 4.544 4.640 -0.001 0.000 0.194 185 D C 1.996 178.344 176.300 0.079 0.000 0.990 185 D CA 1.138 55.153 54.000 0.025 0.000 0.826 185 D CB -0.384 40.501 40.800 0.142 0.000 0.971 185 D HN 0.506 nan 8.370 nan 0.000 0.453 186 E N 0.692 120.982 120.200 0.150 0.000 2.130 186 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 186 E C 2.047 178.715 176.600 0.113 0.000 0.998 186 E CA 1.100 57.617 56.400 0.195 0.000 0.806 186 E CB -0.069 29.744 29.700 0.189 0.000 0.738 186 E HN 0.205 nan 8.360 nan 0.000 0.459 187 A N 0.883 123.720 122.820 0.028 0.000 1.897 187 A HA -0.139 4.181 4.320 -0.001 0.000 0.215 187 A C 2.308 179.840 177.584 -0.087 0.000 1.181 187 A CA 1.265 53.298 52.037 -0.008 0.000 0.620 187 A CB -0.526 18.463 19.000 -0.018 0.000 0.821 187 A HN 0.142 nan 8.150 nan 0.000 0.443 188 S N -1.564 113.994 115.700 -0.237 0.000 2.399 188 S HA -0.227 4.242 4.470 -0.001 0.000 0.235 188 S C 1.146 175.478 174.600 -0.446 0.000 1.063 188 S CA 2.149 60.046 58.200 -0.506 0.000 1.070 188 S CB -0.392 62.207 63.200 -1.001 0.000 0.904 188 S HN 0.706 nan 8.310 nan 0.000 0.456 189 Y N -0.288 120.066 120.300 0.090 0.000 2.588 189 Y HA 0.439 4.988 4.550 -0.001 0.000 0.247 189 Y C 0.571 176.537 175.900 0.111 0.000 1.157 189 Y CA -0.707 57.461 58.100 0.112 0.000 1.215 189 Y CB -0.369 38.202 38.460 0.185 0.000 1.245 189 Y HN 0.038 nan 8.280 nan 0.000 0.534 190 Q N 0.315 120.223 119.800 0.181 0.000 2.385 190 Q HA -0.211 4.128 4.340 -0.001 0.000 0.311 190 Q C 0.372 176.489 176.000 0.195 0.000 1.259 190 Q CA 0.803 56.700 55.803 0.156 0.000 0.921 190 Q CB -1.333 27.477 28.738 0.121 0.000 1.209 190 Q HN 0.491 nan 8.270 nan 0.000 0.473 191 A N -0.353 122.615 122.820 0.247 0.000 2.386 191 A HA 0.546 4.866 4.320 -0.001 0.000 0.248 191 A C 0.405 178.149 177.584 0.268 0.000 1.082 191 A CA 0.188 52.369 52.037 0.239 0.000 0.789 191 A CB 0.825 19.894 19.000 0.116 0.000 1.025 191 A HN 0.182 nan 8.150 nan 0.000 0.490 192 T N 2.087 116.809 114.554 0.280 0.000 2.786 192 T HA 0.424 4.774 4.350 -0.001 0.000 0.283 192 T C -0.654 174.129 174.700 0.138 0.000 0.992 192 T CA -0.029 62.192 62.100 0.201 0.000 0.954 192 T CB 0.223 69.185 68.868 0.157 0.000 0.934 192 T HN 0.441 nan 8.240 nan 0.000 0.440 193 F N 4.607 124.460 119.950 -0.163 0.000 2.443 193 F HA 0.297 4.823 4.527 -0.001 0.000 0.353 193 F C 0.364 175.892 175.800 -0.453 0.000 1.101 193 F CA -0.491 57.207 58.000 -0.503 0.000 1.226 193 F CB 0.405 39.214 39.000 -0.319 0.000 1.140 193 F HN 0.537 nan 8.300 nan 0.000 0.557 194 H N 5.043 123.439 119.070 -1.123 0.000 2.489 194 H HA 0.156 4.711 4.556 -0.001 0.000 0.343 194 H C 0.023 174.683 175.328 -1.113 0.000 1.086 194 H CA -0.393 55.175 56.048 -0.800 0.000 1.198 194 H CB 1.607 31.128 29.762 -0.403 0.000 1.490 194 H HN 0.603 nan 8.280 nan 0.000 0.504 195 D N 0.813 120.815 120.400 -0.663 0.000 2.349 195 D HA -0.056 4.583 4.640 -0.001 0.000 0.224 195 D C 0.323 176.521 176.300 -0.170 0.000 1.029 195 D CA 0.001 53.805 54.000 -0.326 0.000 0.879 195 D CB 0.355 41.121 40.800 -0.056 0.000 0.906 195 D HN 0.323 nan 8.370 nan 0.000 0.528 196 S N -1.232 114.223 115.700 -0.408 0.000 2.588 196 S HA 0.360 4.829 4.470 -0.001 0.000 0.275 196 S C 0.330 174.293 174.600 -1.061 0.000 1.130 196 S CA -0.994 56.735 58.200 -0.785 0.000 0.855 196 S CB 1.637 64.587 63.200 -0.418 0.000 1.116 196 S HN -0.026 nan 8.310 nan 0.000 0.472 197 L N 0.960 121.363 121.223 -1.365 0.000 2.201 197 L HA 0.092 4.432 4.340 -0.001 0.000 0.212 197 L C 1.558 178.159 176.870 -0.448 0.000 1.105 197 L CA 2.003 56.325 54.840 -0.864 0.000 0.775 197 L CB -1.094 40.490 42.059 -0.791 0.000 0.913 197 L HN 0.844 nan 8.230 nan 0.000 0.440 198 D N -0.967 119.205 120.400 -0.380 0.000 2.097 198 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 198 D C 2.401 178.581 176.300 -0.201 0.000 0.984 198 D CA 1.606 55.459 54.000 -0.245 0.000 0.826 198 D CB -0.058 40.625 40.800 -0.195 0.000 0.973 198 D HN 0.511 nan 8.370 nan 0.000 0.460 199 S N -0.168 115.428 115.700 -0.173 0.000 2.474 199 S HA -0.110 4.360 4.470 -0.001 0.000 0.235 199 S C 1.921 176.477 174.600 -0.074 0.000 0.997 199 S CA 0.430 58.598 58.200 -0.054 0.000 0.949 199 S CB -0.222 62.986 63.200 0.012 0.000 0.766 199 S HN 0.204 nan 8.310 nan 0.000 0.517 200 L N 1.132 122.200 121.223 -0.257 0.000 2.068 200 L HA 0.308 4.648 4.340 -0.001 0.000 0.204 200 L C 2.239 178.923 176.870 -0.309 0.000 1.076 200 L CA 1.421 55.964 54.840 -0.495 0.000 0.753 200 L CB -0.618 41.285 42.059 -0.261 0.000 0.910 200 L HN 0.323 nan 8.230 nan 0.000 0.439 201 L N -0.917 120.136 121.223 -0.284 0.000 2.127 201 L HA -0.203 4.137 4.340 -0.001 0.000 0.211 201 L C 2.505 179.235 176.870 -0.232 0.000 1.089 201 L CA 1.227 55.858 54.840 -0.349 0.000 0.757 201 L CB -0.624 41.233 42.059 -0.338 0.000 0.899 201 L HN 0.251 nan 8.230 nan 0.000 0.434 202 S N -0.593 115.002 115.700 -0.176 0.000 2.402 202 S HA -0.095 4.375 4.470 -0.001 0.000 0.229 202 S C 1.636 176.186 174.600 -0.084 0.000 1.021 202 S CA 1.320 59.451 58.200 -0.114 0.000 0.974 202 S CB 0.014 63.164 63.200 -0.083 0.000 0.800 202 S HN 0.420 nan 8.310 nan 0.000 0.484 203 V N -1.287 118.570 119.914 -0.095 0.000 3.596 203 V HA 0.362 4.482 4.120 -0.001 0.000 0.289 203 V C 0.260 176.348 176.094 -0.010 0.000 1.336 203 V CA -0.159 62.117 62.300 -0.041 0.000 1.137 203 V CB 0.177 31.985 31.823 -0.024 0.000 0.966 203 V HN 0.141 nan 8.190 nan 0.000 0.428 204 S N 1.762 117.447 115.700 -0.025 0.000 2.835 204 S HA 0.319 4.788 4.470 -0.001 0.000 0.286 204 S C 0.990 175.626 174.600 0.060 0.000 1.194 204 S CA -0.307 57.932 58.200 0.064 0.000 1.031 204 S CB 0.979 64.248 63.200 0.115 0.000 1.216 204 S HN 0.647 nan 8.310 nan 0.000 0.502 205 Q N 1.345 121.188 119.800 0.072 0.000 2.084 205 Q HA -0.051 4.288 4.340 -0.001 0.000 0.202 205 Q C -0.468 175.398 176.000 -0.224 0.000 0.978 205 Q CA 1.239 57.012 55.803 -0.051 0.000 0.844 205 Q CB -0.010 28.738 28.738 0.017 0.000 0.898 205 Q HN 0.579 nan 8.270 nan 0.000 0.426 206 F N -0.692 119.309 119.950 0.086 0.000 2.480 206 F HA 0.449 4.976 4.527 -0.001 0.000 0.329 206 F C -0.562 175.360 175.800 0.203 0.000 1.091 206 F CA -1.268 56.796 58.000 0.106 0.000 0.972 206 F CB 1.243 40.270 39.000 0.045 0.000 1.150 206 F HN -0.148 nan 8.300 nan 0.000 0.467 207 F N 1.819 121.866 119.950 0.161 0.000 2.539 207 F HA 0.569 5.095 4.527 -0.001 0.000 0.318 207 F C -0.639 175.203 175.800 0.070 0.000 1.135 207 F CA -0.793 57.267 58.000 0.100 0.000 0.915 207 F CB 1.788 40.824 39.000 0.060 0.000 1.176 207 F HN 0.291 nan 8.300 nan 0.000 0.440 208 S N 6.084 121.474 115.700 -0.517 0.000 2.530 208 S HA 0.642 5.112 4.470 -0.001 0.000 0.322 208 S C -1.248 173.006 174.600 -0.577 0.000 1.085 208 S CA -0.530 57.429 58.200 -0.401 0.000 1.096 208 S CB 0.400 63.492 63.200 -0.179 0.000 0.988 208 S HN 0.484 nan 8.310 nan 0.000 0.466 209 L N 5.476 126.437 121.223 -0.436 0.000 2.342 209 L HA 0.407 4.747 4.340 -0.001 0.000 0.285 209 L C 0.584 177.318 176.870 -0.227 0.000 1.095 209 L CA 0.482 55.166 54.840 -0.259 0.000 0.843 209 L CB 0.146 42.120 42.059 -0.142 0.000 1.201 209 L HN 0.648 nan 8.230 nan 0.000 0.445 210 N N 1.502 120.062 118.700 -0.234 0.000 2.235 210 N HA 0.321 5.061 4.740 -0.001 0.000 0.231 210 N C 0.232 175.564 175.510 -0.297 0.000 1.177 210 N CA -0.180 52.741 53.050 -0.216 0.000 0.874 210 N CB 0.724 39.123 38.487 -0.148 0.000 1.097 210 N HN 0.672 nan 8.380 nan 0.000 0.518 211 A N 1.848 124.377 122.820 -0.486 0.000 2.406 211 A HA 0.323 4.643 4.320 -0.001 0.000 0.243 211 A C -2.022 175.365 177.584 -0.328 0.000 1.082 211 A CA -0.718 50.933 52.037 -0.643 0.000 0.786 211 A CB -0.129 18.159 19.000 -1.186 0.000 1.029 211 A HN 0.051 nan 8.150 nan 0.000 0.495 212 P HA 0.191 nan 4.420 nan 0.000 0.282 212 P C -0.396 176.837 177.300 -0.111 0.000 1.249 212 P CA -0.280 62.730 63.100 -0.149 0.000 0.806 212 P CB 1.172 32.809 31.700 -0.107 0.000 0.984 213 S N 1.070 116.718 115.700 -0.087 0.000 2.481 213 S HA 0.384 4.853 4.470 -0.001 0.000 0.276 213 S C -0.281 174.306 174.600 -0.021 0.000 1.247 213 S CA 0.342 58.510 58.200 -0.054 0.000 1.053 213 S CB -0.735 62.424 63.200 -0.068 0.000 0.925 213 S HN 0.505 nan 8.310 nan 0.000 0.491 214 T N 6.096 120.657 114.554 0.011 0.000 2.932 214 T HA 0.356 4.706 4.350 -0.001 0.000 0.318 214 T C -2.095 172.645 174.700 0.067 0.000 1.265 214 T CA -0.992 61.128 62.100 0.033 0.000 1.036 214 T CB 1.727 70.611 68.868 0.026 0.000 1.209 214 T HN 0.153 nan 8.240 nan 0.000 0.484 215 P HA -0.196 nan 4.420 nan 0.000 0.220 215 P C 1.358 178.723 177.300 0.108 0.000 1.155 215 P CA 2.143 65.298 63.100 0.091 0.000 0.880 215 P CB 0.293 32.037 31.700 0.073 0.000 0.790 216 E N -1.286 118.972 120.200 0.097 0.000 2.230 216 E HA -0.074 4.276 4.350 -0.001 0.000 0.192 216 E C 1.728 178.414 176.600 0.144 0.000 0.987 216 E CA 1.577 58.042 56.400 0.108 0.000 0.841 216 E CB -1.740 28.012 29.700 0.087 0.000 0.783 216 E HN 0.483 nan 8.360 nan 0.000 0.481 217 T N -3.142 111.493 114.554 0.135 0.000 3.057 217 T HA 0.345 4.695 4.350 -0.001 0.000 0.254 217 T C 1.615 176.481 174.700 0.276 0.000 1.094 217 T CA 0.491 62.699 62.100 0.180 0.000 1.088 217 T CB -0.522 68.384 68.868 0.064 0.000 0.934 217 T HN 0.566 nan 8.240 nan 0.000 0.497 218 R N 0.359 120.970 120.500 0.186 0.000 2.480 218 R HA 0.255 4.594 4.340 -0.001 0.000 0.303 218 R C 0.256 176.705 176.300 0.248 0.000 0.985 218 R CA 0.082 56.265 56.100 0.138 0.000 1.051 218 R CB -2.016 28.410 30.300 0.210 0.000 0.935 218 R HN 0.612 nan 8.270 nan 0.000 0.410 219 Y N 0.062 120.462 120.300 0.166 0.000 4.177 219 Y HA -0.349 4.201 4.550 -0.001 0.000 0.227 219 Y C 1.192 177.165 175.900 0.121 0.000 1.154 219 Y CA 1.347 59.509 58.100 0.104 0.000 1.887 219 Y CB -2.873 35.627 38.460 0.066 0.000 1.594 219 Y HN 0.920 nan 8.280 nan 0.000 0.668 220 F N -1.424 118.626 119.950 0.167 0.000 2.234 220 F HA 0.011 4.537 4.527 -0.001 0.000 0.299 220 F C 0.821 176.744 175.800 0.204 0.000 1.087 220 F CA 0.449 58.560 58.000 0.186 0.000 1.340 220 F CB -0.320 38.816 39.000 0.227 0.000 1.031 220 F HN -0.013 nan 8.300 nan 0.000 0.500 221 F N 4.414 123.765 119.950 -0.999 0.000 2.464 221 F HA 0.285 4.812 4.527 -0.001 0.000 0.353 221 F C 0.056 175.695 175.800 -0.268 0.000 1.191 221 F CA -1.317 56.206 58.000 -0.796 0.000 1.147 221 F CB -0.704 37.803 39.000 -0.822 0.000 1.294 221 F HN 0.384 nan 8.300 nan 0.000 0.583 222 N N 1.909 120.279 118.700 -0.551 0.000 3.278 222 N HA 0.269 5.008 4.740 -0.001 0.000 0.307 222 N C 0.431 175.716 175.510 -0.374 0.000 1.551 222 N CA -0.968 51.881 53.050 -0.334 0.000 0.794 222 N CB 1.173 39.584 38.487 -0.128 0.000 1.770 222 N HN 0.215 nan 8.380 nan 0.000 0.612 223 K N -0.537 119.729 120.400 -0.223 0.000 2.103 223 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 223 K C 1.807 178.295 176.600 -0.186 0.000 1.048 223 K CA 1.883 58.056 56.287 -0.190 0.000 0.930 223 K CB -0.477 31.952 32.500 -0.117 0.000 0.716 223 K HN 0.578 nan 8.250 nan 0.000 0.444 224 A N 0.230 122.956 122.820 -0.156 0.000 1.968 224 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 224 A C 2.043 179.537 177.584 -0.149 0.000 1.169 224 A CA 1.841 53.804 52.037 -0.124 0.000 0.638 224 A CB -0.638 18.313 19.000 -0.082 0.000 0.812 224 A HN 0.456 nan 8.150 nan 0.000 0.446 225 T N 0.367 114.798 114.554 -0.205 0.000 2.770 225 T HA -0.045 4.305 4.350 -0.001 0.000 0.263 225 T C 1.832 176.360 174.700 -0.285 0.000 1.039 225 T CA 1.336 63.304 62.100 -0.220 0.000 1.142 225 T CB -0.431 68.286 68.868 -0.252 0.000 0.868 225 T HN 0.387 nan 8.240 nan 0.000 0.435 226 I N 1.148 121.459 120.570 -0.431 0.000 2.118 226 I HA -0.218 3.951 4.170 -0.001 0.000 0.241 226 I C 2.492 178.504 176.117 -0.175 0.000 1.070 226 I CA 1.243 62.345 61.300 -0.330 0.000 1.327 226 I CB -0.353 37.444 38.000 -0.339 0.000 1.034 226 I HN 0.102 nan 8.210 nan 0.000 0.405 227 K N 0.141 120.447 120.400 -0.158 0.000 2.360 227 K HA -0.095 4.224 4.320 -0.001 0.000 0.201 227 K C 2.118 178.655 176.600 -0.105 0.000 1.046 227 K CA 0.899 57.119 56.287 -0.112 0.000 0.945 227 K CB -0.402 32.039 32.500 -0.098 0.000 0.750 227 K HN 0.198 nan 8.250 nan 0.000 0.464 228 S N 0.425 116.050 115.700 -0.125 0.000 2.496 228 S HA 0.104 4.574 4.470 -0.001 0.000 0.224 228 S C 0.854 175.378 174.600 -0.127 0.000 0.996 228 S CA -0.024 58.103 58.200 -0.121 0.000 0.927 228 S CB 0.071 63.190 63.200 -0.135 0.000 0.774 228 S HN 0.139 nan 8.310 nan 0.000 0.524 229 L N 2.108 123.253 121.223 -0.130 0.000 2.464 229 L HA 0.262 4.602 4.340 -0.001 0.000 0.264 229 L C -2.087 174.734 176.870 -0.082 0.000 1.199 229 L CA -2.081 52.688 54.840 -0.118 0.000 0.818 229 L CB -0.143 41.861 42.059 -0.092 0.000 1.102 229 L HN 0.013 nan 8.230 nan 0.000 0.473 230 P HA -0.083 nan 4.420 nan 0.000 0.270 230 P C -0.984 176.284 177.300 -0.054 0.000 1.221 230 P CA -0.271 62.796 63.100 -0.055 0.000 0.788 230 P CB 0.314 31.985 31.700 -0.049 0.000 0.904 231 Q N 1.442 121.214 119.800 -0.047 0.000 2.289 231 Q HA 0.340 4.680 4.340 -0.001 0.000 0.273 231 Q C 0.964 176.933 176.000 -0.052 0.000 1.029 231 Q CA 1.128 56.905 55.803 -0.044 0.000 0.896 231 Q CB -0.828 27.888 28.738 -0.037 0.000 1.182 231 Q HN 0.757 nan 8.270 nan 0.000 0.385 232 G N 2.816 111.587 108.800 -0.049 0.000 2.249 232 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.273 232 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.273 232 G C 0.231 175.073 174.900 -0.097 0.000 1.036 232 G CA 0.163 45.230 45.100 -0.056 0.000 0.824 232 G HN 1.041 nan 8.290 nan 0.000 0.504 233 A N -0.960 121.806 122.820 -0.091 0.000 2.366 233 A HA 0.746 5.066 4.320 -0.001 0.000 0.250 233 A C 0.554 178.059 177.584 -0.131 0.000 1.099 233 A CA 0.202 52.154 52.037 -0.141 0.000 0.794 233 A CB 0.520 19.482 19.000 -0.065 0.000 1.056 233 A HN 0.879 nan 8.150 nan 0.000 0.499 234 I N 0.148 120.586 120.570 -0.220 0.000 2.474 234 I HA 0.467 4.637 4.170 -0.001 0.000 0.294 234 I C -0.652 175.504 176.117 0.066 0.000 1.005 234 I CA -0.700 60.544 61.300 -0.092 0.000 1.113 234 I CB 1.920 39.804 38.000 -0.194 0.000 1.289 234 I HN 0.387 nan 8.210 nan 0.000 0.436 235 V N 7.692 127.673 119.914 0.113 0.000 2.487 235 V HA 0.687 4.806 4.120 -0.001 0.000 0.298 235 V C -0.708 175.459 176.094 0.122 0.000 1.028 235 V CA -0.416 61.980 62.300 0.159 0.000 0.860 235 V CB 2.013 33.947 31.823 0.185 0.000 0.991 235 V HN 0.495 nan 8.190 nan 0.000 0.427 236 V N 3.703 123.673 119.914 0.092 0.000 2.769 236 V HA 0.771 4.890 4.120 -0.001 0.000 0.312 236 V C -0.715 175.390 176.094 0.020 0.000 1.061 236 V CA -0.733 61.630 62.300 0.105 0.000 0.931 236 V CB 1.936 33.774 31.823 0.025 0.000 1.010 236 V HN 0.927 nan 8.190 nan 0.000 0.433 237 N N 1.806 120.527 118.700 0.034 0.000 2.519 237 N HA 0.496 5.236 4.740 -0.001 0.000 0.286 237 N C 0.225 175.562 175.510 -0.288 0.000 1.079 237 N CA 0.212 53.110 53.050 -0.252 0.000 0.878 237 N CB 2.220 40.356 38.487 -0.585 0.000 1.375 237 N HN 0.955 nan 8.380 nan 0.000 0.514 238 T N -0.164 114.245 114.554 -0.242 0.000 3.044 238 T HA 0.402 4.752 4.350 -0.001 0.000 0.260 238 T C 1.183 175.738 174.700 -0.241 0.000 1.019 238 T CA 0.320 62.276 62.100 -0.239 0.000 0.921 238 T CB 0.412 69.189 68.868 -0.152 0.000 1.053 238 T HN 0.336 nan 8.240 nan 0.000 0.533 239 A N 2.243 124.917 122.820 -0.244 0.000 1.991 239 A HA 0.550 4.870 4.320 -0.001 0.000 0.217 239 A C 1.044 178.502 177.584 -0.210 0.000 1.487 239 A CA 0.194 52.110 52.037 -0.202 0.000 0.603 239 A CB 0.081 18.965 19.000 -0.194 0.000 1.112 239 A HN 0.402 nan 8.150 nan 0.000 0.492 240 R N -2.766 117.598 120.500 -0.226 0.000 2.698 240 R HA 0.416 4.756 4.340 -0.001 0.000 0.275 240 R C 0.852 176.987 176.300 -0.274 0.000 1.001 240 R CA 0.143 56.112 56.100 -0.218 0.000 0.896 240 R CB 1.741 31.950 30.300 -0.152 0.000 1.218 240 R HN 0.443 nan 8.270 nan 0.000 0.462 241 G N 0.723 109.364 108.800 -0.266 0.000 2.471 241 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.219 241 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.219 241 G C 0.692 175.432 174.900 -0.267 0.000 1.125 241 G CA 0.847 45.778 45.100 -0.282 0.000 0.775 241 G HN 0.746 nan 8.290 nan 0.000 0.548 242 D N 0.371 120.593 120.400 -0.297 0.000 2.349 242 D HA 0.023 4.663 4.640 -0.001 0.000 0.224 242 D C 1.940 177.754 176.300 -0.809 0.000 1.029 242 D CA -0.112 53.516 54.000 -0.620 0.000 0.879 242 D CB -0.314 40.258 40.800 -0.381 0.000 0.906 242 D HN 0.359 nan 8.370 nan 0.000 0.528 243 L N -0.303 120.685 121.223 -0.390 0.000 2.492 243 L HA 0.151 4.491 4.340 -0.001 0.000 0.223 243 L C 0.384 177.132 176.870 -0.203 0.000 1.132 243 L CA 0.120 54.868 54.840 -0.154 0.000 0.850 243 L CB 0.421 42.502 42.059 0.037 0.000 0.966 243 L HN -0.083 nan 8.230 nan 0.000 0.454 244 V N -0.100 119.654 119.914 -0.266 0.000 2.487 244 V HA 0.190 4.310 4.120 -0.001 0.000 0.298 244 V C -0.648 175.468 176.094 0.036 0.000 1.028 244 V CA -0.801 61.443 62.300 -0.094 0.000 0.860 244 V CB 2.114 33.825 31.823 -0.186 0.000 0.991 244 V HN -0.053 nan 8.190 nan 0.000 0.427 245 D N 3.989 124.468 120.400 0.131 0.000 2.383 245 D HA 0.123 4.762 4.640 -0.001 0.000 0.245 245 D C 1.136 177.534 176.300 0.165 0.000 1.263 245 D CA 0.472 54.600 54.000 0.213 0.000 0.936 245 D CB 0.361 41.232 40.800 0.118 0.000 1.053 245 D HN 0.601 nan 8.370 nan 0.000 0.507 246 N N 2.376 121.192 118.700 0.194 0.000 2.104 246 N HA -0.169 4.571 4.740 -0.001 0.000 0.190 246 N C 1.164 176.702 175.510 0.046 0.000 1.024 246 N CA 0.666 53.819 53.050 0.172 0.000 0.853 246 N CB 0.309 38.889 38.487 0.155 0.000 1.008 246 N HN 0.447 nan 8.380 nan 0.000 0.424 247 E N 0.675 120.886 120.200 0.018 0.000 2.085 247 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 247 E C 1.777 178.361 176.600 -0.026 0.000 0.994 247 E CA 0.965 57.349 56.400 -0.027 0.000 0.801 247 E CB -0.174 29.512 29.700 -0.024 0.000 0.743 247 E HN 0.315 nan 8.360 nan 0.000 0.453 248 L N -0.188 121.029 121.223 -0.009 0.000 2.418 248 L HA -0.028 4.311 4.340 -0.001 0.000 0.218 248 L C 2.207 179.068 176.870 -0.016 0.000 1.125 248 L CA 0.554 55.372 54.840 -0.036 0.000 0.835 248 L CB -0.303 41.711 42.059 -0.076 0.000 0.953 248 L HN -0.072 nan 8.230 nan 0.000 0.454 249 V N -1.705 118.250 119.914 0.067 0.000 2.446 249 V HA -0.114 4.005 4.120 -0.001 0.000 0.244 249 V C 2.305 178.462 176.094 0.105 0.000 1.039 249 V CA 0.855 63.253 62.300 0.163 0.000 1.045 249 V CB 0.271 32.342 31.823 0.414 0.000 0.681 249 V HN 0.166 nan 8.190 nan 0.000 0.459 250 V N 0.553 120.480 119.914 0.021 0.000 2.407 250 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 250 V C 2.673 178.739 176.094 -0.047 0.000 1.055 250 V CA 2.089 64.348 62.300 -0.069 0.000 1.049 250 V CB -1.026 30.674 31.823 -0.205 0.000 0.662 250 V HN 0.557 nan 8.190 nan 0.000 0.455 251 A N 0.026 122.821 122.820 -0.041 0.000 1.855 251 A HA -0.083 4.237 4.320 -0.001 0.000 0.215 251 A C 2.419 179.983 177.584 -0.034 0.000 1.191 251 A CA 2.030 54.042 52.037 -0.041 0.000 0.613 251 A CB -0.877 18.097 19.000 -0.043 0.000 0.829 251 A HN 0.562 nan 8.150 nan 0.000 0.442 252 A N -0.582 122.222 122.820 -0.027 0.000 1.969 252 A HA 0.035 4.355 4.320 -0.001 0.000 0.218 252 A C 2.161 179.733 177.584 -0.020 0.000 1.169 252 A CA 1.337 53.359 52.037 -0.026 0.000 0.635 252 A CB -0.544 18.439 19.000 -0.028 0.000 0.810 252 A HN 0.467 nan 8.150 nan 0.000 0.445 253 L N -0.912 120.304 121.223 -0.011 0.000 2.046 253 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 253 L C 2.570 179.409 176.870 -0.051 0.000 1.077 253 L CA 1.609 56.428 54.840 -0.036 0.000 0.747 253 L CB -0.445 41.589 42.059 -0.040 0.000 0.896 253 L HN 0.463 nan 8.230 nan 0.000 0.432 254 E N -0.255 119.919 120.200 -0.044 0.000 2.208 254 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 254 E C 2.202 178.778 176.600 -0.039 0.000 0.988 254 E CA 0.884 57.257 56.400 -0.045 0.000 0.828 254 E CB -0.031 29.643 29.700 -0.043 0.000 0.763 254 E HN 0.477 nan 8.360 nan 0.000 0.478 255 A N 0.144 122.942 122.820 -0.036 0.000 2.014 255 A HA 0.056 4.376 4.320 -0.001 0.000 0.218 255 A C 1.949 179.514 177.584 -0.033 0.000 1.163 255 A CA 1.272 53.289 52.037 -0.034 0.000 0.652 255 A CB -0.438 18.541 19.000 -0.035 0.000 0.808 255 A HN 0.376 nan 8.150 nan 0.000 0.449 256 G N -1.298 107.481 108.800 -0.035 0.000 2.157 256 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.248 256 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.248 256 G C 1.001 175.883 174.900 -0.029 0.000 0.979 256 G CA 1.030 46.111 45.100 -0.032 0.000 0.650 256 G HN 0.627 nan 8.290 nan 0.000 0.529 257 R N -0.042 120.440 120.500 -0.030 0.000 2.092 257 R HA 0.262 4.602 4.340 -0.001 0.000 0.231 257 R C 1.121 177.406 176.300 -0.025 0.000 1.119 257 R CA 1.247 57.328 56.100 -0.032 0.000 0.970 257 R CB -0.211 30.066 30.300 -0.039 0.000 0.864 257 R HN 0.473 nan 8.270 nan 0.000 0.440 258 L N -0.280 120.936 121.223 -0.013 0.000 2.329 258 L HA 0.463 4.802 4.340 -0.001 0.000 0.279 258 L C 0.919 177.783 176.870 -0.011 0.000 1.014 258 L CA -0.401 54.441 54.840 0.003 0.000 0.814 258 L CB 1.912 43.998 42.059 0.046 0.000 1.257 258 L HN 0.082 nan 8.230 nan 0.000 0.424 259 A N 3.081 125.897 122.820 -0.006 0.000 1.872 259 A HA 0.003 4.322 4.320 -0.001 0.000 0.214 259 A C 0.190 177.816 177.584 0.069 0.000 1.187 259 A CA 1.455 53.507 52.037 0.025 0.000 0.614 259 A CB 0.024 19.034 19.000 0.016 0.000 0.826 259 A HN 0.606 nan 8.150 nan 0.000 0.442 260 Y N -3.238 117.009 120.300 -0.088 0.000 2.597 260 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 260 Y C -0.640 175.177 175.900 -0.138 0.000 1.097 260 Y CA -0.423 57.617 58.100 -0.101 0.000 1.037 260 Y CB 1.818 40.221 38.460 -0.094 0.000 1.305 260 Y HN 0.267 nan 8.280 nan 0.000 0.463 261 A N 1.319 124.062 122.820 -0.128 0.000 2.398 261 A HA 0.738 5.058 4.320 -0.001 0.000 0.301 261 A C -0.901 176.439 177.584 -0.407 0.000 1.041 261 A CA -0.236 51.565 52.037 -0.393 0.000 0.711 261 A CB 0.979 19.473 19.000 -0.843 0.000 1.240 261 A HN 1.001 nan 8.150 nan 0.000 0.420 262 G N 1.455 110.078 108.800 -0.294 0.000 2.533 262 G HA2 0.603 4.562 3.960 -0.001 0.000 0.310 262 G HA3 0.603 4.562 3.960 -0.001 0.000 0.310 262 G C -1.223 173.594 174.900 -0.138 0.000 1.266 262 G CA -0.208 44.767 45.100 -0.208 0.000 0.967 262 G HN 0.315 nan 8.290 nan 0.000 0.493 263 F N 1.076 120.812 119.950 -0.358 0.000 2.532 263 F HA 0.417 4.944 4.527 -0.001 0.000 0.321 263 F C 0.484 175.928 175.800 -0.594 0.000 1.089 263 F CA -1.851 55.839 58.000 -0.516 0.000 0.926 263 F CB 2.743 41.333 39.000 -0.683 0.000 1.168 263 F HN 0.496 nan 8.300 nan 0.000 0.459 264 D N 0.760 120.919 120.400 -0.402 0.000 2.392 264 D HA 0.145 4.784 4.640 -0.001 0.000 0.206 264 D C -0.504 175.379 176.300 -0.695 0.000 1.046 264 D CA 0.813 54.591 54.000 -0.370 0.000 0.865 264 D CB 0.756 41.428 40.800 -0.213 0.000 0.969 264 D HN 0.138 nan 8.370 nan 0.000 0.509 265 V N -1.557 117.743 119.914 -1.024 0.000 2.841 265 V HA 0.707 4.827 4.120 -0.001 0.000 0.310 265 V C -1.076 174.359 176.094 -1.099 0.000 1.090 265 V CA -1.010 60.725 62.300 -0.942 0.000 0.930 265 V CB 1.604 32.984 31.823 -0.739 0.000 1.014 265 V HN -0.134 nan 8.190 nan 0.000 0.425 266 F N 1.458 121.285 119.950 -0.205 0.000 2.569 266 F HA 0.820 5.346 4.527 -0.001 0.000 0.312 266 F C 0.698 176.464 175.800 -0.056 0.000 1.109 266 F CA -0.677 57.249 58.000 -0.123 0.000 0.919 266 F CB 2.087 41.057 39.000 -0.050 0.000 1.211 266 F HN 0.902 nan 8.300 nan 0.000 0.446 267 A N 1.803 124.713 122.820 0.151 0.000 2.550 267 A HA 0.388 4.707 4.320 -0.001 0.000 0.263 267 A C 1.238 178.931 177.584 0.181 0.000 1.065 267 A CA 1.151 53.280 52.037 0.152 0.000 0.786 267 A CB -1.199 17.924 19.000 0.206 0.000 0.985 267 A HN 1.813 nan 8.150 nan 0.000 0.518 268 G N 1.892 110.778 108.800 0.144 0.000 2.176 268 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.232 268 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.232 268 G C -0.010 174.963 174.900 0.121 0.000 0.986 268 G CA 0.170 45.344 45.100 0.123 0.000 0.643 268 G HN 1.308 nan 8.290 nan 0.000 0.522 269 E N 0.996 121.289 120.200 0.155 0.000 2.437 269 E HA 0.337 4.687 4.350 -0.001 0.000 0.263 269 E C -1.008 175.660 176.600 0.113 0.000 1.030 269 E CA -0.594 55.903 56.400 0.162 0.000 0.934 269 E CB 0.713 30.563 29.700 0.250 0.000 0.943 269 E HN 0.239 nan 8.360 nan 0.000 0.444 270 P HA -0.057 nan 4.420 nan 0.000 0.245 270 P C -0.647 176.700 177.300 0.077 0.000 1.212 270 P CA 0.390 63.545 63.100 0.092 0.000 0.774 270 P CB -0.035 31.714 31.700 0.082 0.000 0.999 271 N N 1.275 120.024 118.700 0.081 0.000 3.303 271 N HA 0.158 4.897 4.740 -0.001 0.000 0.304 271 N C 0.675 176.227 175.510 0.070 0.000 1.302 271 N CA -0.494 52.606 53.050 0.084 0.000 1.213 271 N CB -0.318 38.216 38.487 0.078 0.000 1.481 271 N HN 0.358 nan 8.380 nan 0.000 0.546 272 I N -2.483 118.089 120.570 0.004 0.000 3.079 272 I HA 0.155 4.325 4.170 -0.001 0.000 0.295 272 I C 0.489 176.590 176.117 -0.028 0.000 1.094 272 I CA -0.692 60.567 61.300 -0.068 0.000 1.295 272 I CB 0.639 38.330 38.000 -0.515 0.000 1.443 272 I HN 0.173 nan 8.210 nan 0.000 0.607 273 N N 2.489 121.205 118.700 0.027 0.000 2.357 273 N HA -0.113 4.626 4.740 -0.001 0.000 0.257 273 N C 1.008 176.448 175.510 -0.116 0.000 1.250 273 N CA 0.164 53.183 53.050 -0.051 0.000 0.862 273 N CB 0.474 38.855 38.487 -0.177 0.000 1.066 273 N HN 0.749 nan 8.380 nan 0.000 0.468 274 E N 2.652 122.860 120.200 0.012 0.000 2.204 274 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 274 E C 1.283 177.943 176.600 0.099 0.000 0.990 274 E CA 0.757 57.267 56.400 0.184 0.000 0.821 274 E CB -0.077 29.713 29.700 0.149 0.000 0.750 274 E HN 0.828 nan 8.360 nan 0.000 0.477 275 G N -0.817 107.923 108.800 -0.100 0.000 3.155 275 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.213 275 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.213 275 G C 0.602 175.380 174.900 -0.204 0.000 1.196 275 G CA -0.091 44.927 45.100 -0.136 0.000 0.846 275 G HN 0.206 nan 8.290 nan 0.000 0.516 276 Y N -0.921 119.294 120.300 -0.142 0.000 2.441 276 Y HA 0.175 4.725 4.550 -0.001 0.000 0.288 276 Y C 2.242 178.047 175.900 -0.159 0.000 1.118 276 Y CA -0.554 57.428 58.100 -0.196 0.000 1.215 276 Y CB -0.353 37.905 38.460 -0.336 0.000 1.118 276 Y HN 0.264 nan 8.280 nan 0.000 0.547 277 Y N 0.486 120.843 120.300 0.095 0.000 2.181 277 Y HA -0.268 4.282 4.550 -0.001 0.000 0.284 277 Y C 1.796 177.713 175.900 0.029 0.000 1.179 277 Y CA 1.693 59.817 58.100 0.040 0.000 1.179 277 Y CB -0.421 38.045 38.460 0.010 0.000 0.973 277 Y HN 0.119 nan 8.280 nan 0.000 0.519 278 D N -0.727 119.774 120.400 0.169 0.000 2.366 278 D HA 0.071 4.710 4.640 -0.001 0.000 0.205 278 D C 0.364 176.689 176.300 0.041 0.000 1.022 278 D CA 0.198 54.251 54.000 0.089 0.000 0.868 278 D CB -0.001 40.836 40.800 0.063 0.000 0.953 278 D HN 0.180 nan 8.370 nan 0.000 0.514 279 L N 3.234 124.477 121.223 0.033 0.000 2.534 279 L HA 0.026 4.366 4.340 -0.001 0.000 0.271 279 L C -0.981 175.854 176.870 -0.058 0.000 1.178 279 L CA -0.684 54.145 54.840 -0.019 0.000 0.907 279 L CB 0.869 42.925 42.059 -0.005 0.000 1.164 279 L HN -0.088 nan 8.230 nan 0.000 0.482 280 P HA -0.057 nan 4.420 nan 0.000 0.226 280 P C 0.228 177.380 177.300 -0.247 0.000 1.161 280 P CA 0.523 63.566 63.100 -0.095 0.000 0.804 280 P CB 0.076 31.744 31.700 -0.054 0.000 0.829 281 N N 1.363 119.810 118.700 -0.423 0.000 3.091 281 N HA 0.044 4.784 4.740 -0.001 0.000 0.301 281 N C -0.498 174.296 175.510 -1.194 0.000 1.325 281 N CA 0.055 52.453 53.050 -1.087 0.000 1.143 281 N CB -1.054 37.005 38.487 -0.713 0.000 1.450 281 N HN 0.081 nan 8.380 nan 0.000 0.542 282 T N -3.230 110.907 114.554 -0.695 0.000 2.912 282 T HA 0.493 4.842 4.350 -0.001 0.000 0.299 282 T C -1.149 173.588 174.700 0.063 0.000 1.052 282 T CA -0.878 61.027 62.100 -0.326 0.000 0.996 282 T CB 1.451 70.203 68.868 -0.193 0.000 1.070 282 T HN 0.055 nan 8.240 nan 0.000 0.465 283 F N 3.218 123.142 119.950 -0.043 0.000 2.449 283 F HA 0.744 5.270 4.527 -0.001 0.000 0.342 283 F C -1.486 174.128 175.800 -0.310 0.000 1.127 283 F CA -2.159 55.771 58.000 -0.117 0.000 0.975 283 F CB 0.798 39.735 39.000 -0.105 0.000 1.146 283 F HN 0.593 nan 8.300 nan 0.000 0.444 284 L N 6.478 127.504 121.223 -0.328 0.000 2.410 284 L HA 0.498 4.838 4.340 -0.001 0.000 0.270 284 L C -1.377 175.391 176.870 -0.169 0.000 0.983 284 L CA -0.710 53.999 54.840 -0.218 0.000 0.822 284 L CB 2.099 44.181 42.059 0.038 0.000 1.285 284 L HN 0.331 nan 8.230 nan 0.000 0.409 285 F N 2.456 122.377 119.950 -0.049 0.000 2.538 285 F HA 0.480 5.006 4.527 -0.001 0.000 0.325 285 F C -1.801 174.056 175.800 0.095 0.000 1.066 285 F CA -2.700 55.266 58.000 -0.056 0.000 0.946 285 F CB 1.331 40.236 39.000 -0.158 0.000 1.199 285 F HN 0.263 nan 8.300 nan 0.000 0.473 286 P HA 0.008 nan 4.420 nan 0.000 0.228 286 P C -0.526 176.906 177.300 0.220 0.000 1.748 286 P CA 0.371 63.607 63.100 0.226 0.000 0.909 286 P CB -0.861 30.921 31.700 0.136 0.000 1.882 287 H N 1.555 120.684 119.070 0.099 0.000 2.740 287 H HA -0.136 4.420 4.556 -0.001 0.000 0.327 287 H C 0.245 175.545 175.328 -0.048 0.000 1.077 287 H CA -0.158 55.891 56.048 0.001 0.000 1.088 287 H CB -0.802 28.951 29.762 -0.015 0.000 1.619 287 H HN 0.417 nan 8.280 nan 0.000 0.386 288 I N -0.311 120.324 120.570 0.109 0.000 3.491 288 I HA 0.347 4.517 4.170 -0.001 0.000 0.332 288 I C 1.607 177.699 176.117 -0.042 0.000 1.565 288 I CA 0.102 61.384 61.300 -0.030 0.000 1.050 288 I CB 0.452 38.352 38.000 -0.168 0.000 1.348 288 I HN 0.408 nan 8.210 nan 0.000 0.506 289 G N 2.141 110.975 108.800 0.056 0.000 2.442 289 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.219 289 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.219 289 G C 1.215 176.095 174.900 -0.033 0.000 1.141 289 G CA 1.355 46.463 45.100 0.013 0.000 0.763 289 G HN 0.615 nan 8.290 nan 0.000 0.554 290 S N -0.975 114.696 115.700 -0.049 0.000 2.651 290 S HA 0.629 5.098 4.470 -0.001 0.000 0.246 290 S C 0.854 175.403 174.600 -0.085 0.000 1.039 290 S CA 0.399 58.550 58.200 -0.081 0.000 1.013 290 S CB 0.903 64.034 63.200 -0.114 0.000 0.861 290 S HN 0.513 nan 8.310 nan 0.000 0.485 291 A N 1.235 124.006 122.820 -0.081 0.000 3.105 291 A HA 0.779 5.099 4.320 -0.001 0.000 0.272 291 A C 0.641 178.182 177.584 -0.072 0.000 1.466 291 A CA -0.162 51.828 52.037 -0.079 0.000 1.101 291 A CB -0.880 18.064 19.000 -0.093 0.000 1.065 291 A HN 0.895 nan 8.150 nan 0.000 0.643 292 A N -0.653 122.130 122.820 -0.062 0.000 2.330 292 A HA 0.559 4.879 4.320 -0.001 0.000 0.327 292 A C 1.094 178.654 177.584 -0.040 0.000 1.155 292 A CA 0.235 52.242 52.037 -0.051 0.000 0.803 292 A CB 0.672 19.643 19.000 -0.048 0.000 1.208 292 A HN 0.376 nan 8.150 nan 0.000 0.477 293 T N 0.905 115.441 114.554 -0.031 0.000 2.897 293 T HA -0.162 4.188 4.350 -0.001 0.000 0.271 293 T C 1.629 176.311 174.700 -0.029 0.000 1.084 293 T CA 2.475 64.561 62.100 -0.024 0.000 1.123 293 T CB -0.221 68.638 68.868 -0.015 0.000 0.865 293 T HN 0.722 nan 8.240 nan 0.000 0.496 294 Q N 0.332 120.114 119.800 -0.030 0.000 2.123 294 Q HA 0.281 4.620 4.340 -0.001 0.000 0.199 294 Q C 2.526 178.499 176.000 -0.046 0.000 0.966 294 Q CA 1.511 57.297 55.803 -0.029 0.000 0.845 294 Q CB -0.452 28.273 28.738 -0.021 0.000 0.907 294 Q HN 0.589 nan 8.270 nan 0.000 0.439 295 A N 0.511 123.299 122.820 -0.054 0.000 1.854 295 A HA -0.116 4.203 4.320 -0.001 0.000 0.214 295 A C 1.896 179.423 177.584 -0.094 0.000 1.192 295 A CA 0.985 52.976 52.037 -0.076 0.000 0.611 295 A CB -0.245 18.706 19.000 -0.082 0.000 0.832 295 A HN 0.071 nan 8.150 nan 0.000 0.442 296 R N 0.358 120.822 120.500 -0.060 0.000 2.200 296 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 296 R C 1.581 177.893 176.300 0.021 0.000 1.127 296 R CA 1.499 57.604 56.100 0.008 0.000 0.989 296 R CB -0.592 29.742 30.300 0.055 0.000 0.869 296 R HN 0.752 nan 8.270 nan 0.000 0.459 297 E N -0.533 119.616 120.200 -0.085 0.000 2.276 297 E HA -0.072 4.277 4.350 -0.001 0.000 0.193 297 E C 1.178 177.529 176.600 -0.416 0.000 0.983 297 E CA 0.177 56.428 56.400 -0.248 0.000 0.861 297 E CB 0.034 29.592 29.700 -0.236 0.000 0.817 297 E HN 0.143 nan 8.360 nan 0.000 0.485 298 D N 0.988 121.273 120.400 -0.191 0.000 2.149 298 D HA -0.133 4.506 4.640 -0.001 0.000 0.198 298 D C 1.831 178.070 176.300 -0.102 0.000 0.990 298 D CA 1.136 55.082 54.000 -0.089 0.000 0.839 298 D CB 0.093 40.867 40.800 -0.044 0.000 0.948 298 D HN 0.060 nan 8.370 nan 0.000 0.460 299 M N -0.585 118.915 119.600 -0.167 0.000 2.229 299 M HA -0.079 4.400 4.480 -0.001 0.000 0.264 299 M C 1.911 178.156 176.300 -0.092 0.000 1.063 299 M CA 1.421 56.557 55.300 -0.274 0.000 1.114 299 M CB 0.121 32.361 32.600 -0.600 0.000 1.387 299 M HN 0.066 nan 8.290 nan 0.000 0.420 300 A N -1.681 121.217 122.820 0.131 0.000 2.147 300 A HA -0.022 4.297 4.320 -0.001 0.000 0.211 300 A C 1.468 179.201 177.584 0.249 0.000 1.160 300 A CA 0.615 52.839 52.037 0.312 0.000 0.781 300 A CB -0.811 18.369 19.000 0.299 0.000 0.842 300 A HN 0.537 nan 8.150 nan 0.000 0.475 301 H N -0.539 118.604 119.070 0.121 0.000 2.372 301 H HA -0.062 4.493 4.556 -0.001 0.000 0.301 301 H C 2.179 177.576 175.328 0.115 0.000 1.065 301 H CA 1.167 57.279 56.048 0.108 0.000 1.364 301 H CB 0.108 29.920 29.762 0.083 0.000 1.406 301 H HN 0.547 nan 8.280 nan 0.000 0.521 302 Q N 0.689 120.605 119.800 0.193 0.000 2.061 302 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 302 Q C 2.649 178.754 176.000 0.174 0.000 0.984 302 Q CA 1.178 57.050 55.803 0.114 0.000 0.846 302 Q CB -0.142 28.431 28.738 -0.276 0.000 0.902 302 Q HN 0.446 nan 8.270 nan 0.000 0.421 303 A N 1.488 124.384 122.820 0.128 0.000 1.972 303 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 303 A C 1.802 179.488 177.584 0.170 0.000 1.169 303 A CA 1.430 53.562 52.037 0.159 0.000 0.635 303 A CB -0.376 18.748 19.000 0.207 0.000 0.810 303 A HN 0.285 nan 8.150 nan 0.000 0.446 304 N N 0.204 119.026 118.700 0.203 0.000 2.270 304 N HA -0.105 4.634 4.740 -0.001 0.000 0.181 304 N C 0.972 176.603 175.510 0.201 0.000 1.016 304 N CA 1.226 54.404 53.050 0.212 0.000 0.870 304 N CB -0.366 38.275 38.487 0.257 0.000 0.979 304 N HN 0.386 nan 8.380 nan 0.000 0.431 305 D N 1.177 121.701 120.400 0.207 0.000 2.133 305 D HA -0.127 4.512 4.640 -0.001 0.000 0.195 305 D C 2.081 178.452 176.300 0.117 0.000 0.997 305 D CA 0.684 54.793 54.000 0.181 0.000 0.840 305 D CB -0.271 40.690 40.800 0.267 0.000 0.947 305 D HN 0.267 nan 8.370 nan 0.000 0.452 306 L N 0.123 121.417 121.223 0.118 0.000 2.141 306 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 306 L C 2.441 179.281 176.870 -0.051 0.000 1.094 306 L CA 0.615 55.474 54.840 0.032 0.000 0.763 306 L CB -0.267 41.831 42.059 0.065 0.000 0.908 306 L HN 0.048 nan 8.230 nan 0.000 0.437 307 I N -0.477 120.066 120.570 -0.045 0.000 2.333 307 I HA -0.202 3.968 4.170 -0.001 0.000 0.246 307 I C 2.058 178.141 176.117 -0.057 0.000 1.106 307 I CA 0.793 61.980 61.300 -0.189 0.000 1.411 307 I CB -0.410 37.472 38.000 -0.196 0.000 1.082 307 I HN 0.188 nan 8.210 nan 0.000 0.420 308 D N 1.606 122.117 120.400 0.185 0.000 2.116 308 D HA -0.212 4.427 4.640 -0.001 0.000 0.193 308 D C 2.254 178.621 176.300 0.111 0.000 0.998 308 D CA 1.830 55.972 54.000 0.236 0.000 0.836 308 D CB -0.222 40.688 40.800 0.183 0.000 0.951 308 D HN 0.358 nan 8.370 nan 0.000 0.449 309 A N 1.180 124.016 122.820 0.027 0.000 1.877 309 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 309 A C 2.141 179.698 177.584 -0.045 0.000 1.186 309 A CA 0.885 52.915 52.037 -0.011 0.000 0.620 309 A CB -0.737 18.236 19.000 -0.044 0.000 0.822 309 A HN 0.258 nan 8.150 nan 0.000 0.443 310 L N -1.001 120.134 121.223 -0.147 0.000 1.989 310 L HA -0.148 4.192 4.340 -0.001 0.000 0.211 310 L C 2.006 178.799 176.870 -0.129 0.000 1.071 310 L CA 2.276 56.981 54.840 -0.224 0.000 0.749 310 L CB -1.217 40.577 42.059 -0.443 0.000 0.890 310 L HN 0.401 nan 8.230 nan 0.000 0.431 311 F N 0.093 120.081 119.950 0.062 0.000 2.771 311 F HA 0.084 4.611 4.527 -0.001 0.000 0.299 311 F C 2.296 178.130 175.800 0.057 0.000 1.177 311 F CA 0.589 58.634 58.000 0.075 0.000 1.450 311 F CB -1.121 37.965 39.000 0.142 0.000 1.114 311 F HN 0.153 nan 8.300 nan 0.000 0.587 312 G N -1.380 107.523 108.800 0.173 0.000 2.921 312 G HA2 0.349 4.308 3.960 -0.001 0.000 0.213 312 G HA3 0.349 4.308 3.960 -0.001 0.000 0.213 312 G C 1.614 176.556 174.900 0.070 0.000 1.143 312 G CA 0.397 45.564 45.100 0.111 0.000 0.764 312 G HN 0.503 nan 8.290 nan 0.000 0.542 313 G N -1.001 107.833 108.800 0.057 0.000 2.175 313 G HA2 0.108 4.067 3.960 -0.001 0.000 0.244 313 G HA3 0.108 4.067 3.960 -0.001 0.000 0.244 313 G C 0.537 175.441 174.900 0.008 0.000 0.982 313 G CA 0.461 45.580 45.100 0.032 0.000 0.641 313 G HN 1.341 nan 8.290 nan 0.000 0.527 314 A N -0.116 122.704 122.820 0.001 0.000 2.256 314 A HA 0.676 4.995 4.320 -0.001 0.000 0.318 314 A C 0.028 177.590 177.584 -0.037 0.000 1.103 314 A CA 0.102 52.129 52.037 -0.017 0.000 0.860 314 A CB 0.490 19.481 19.000 -0.015 0.000 1.182 314 A HN 0.309 nan 8.150 nan 0.000 0.501 315 D N 1.214 121.585 120.400 -0.048 0.000 2.455 315 D HA 0.297 4.936 4.640 -0.001 0.000 0.241 315 D C 0.233 176.479 176.300 -0.090 0.000 1.138 315 D CA 0.661 54.620 54.000 -0.069 0.000 0.877 315 D CB 0.124 40.881 40.800 -0.072 0.000 1.187 315 D HN 0.451 nan 8.370 nan 0.000 0.451 316 M N 1.514 121.054 119.600 -0.101 0.000 2.240 316 M HA -0.100 4.379 4.480 -0.001 0.000 0.346 316 M C 1.182 177.355 176.300 -0.212 0.000 1.236 316 M CA 0.256 55.481 55.300 -0.125 0.000 0.986 316 M CB 0.395 32.937 32.600 -0.097 0.000 1.786 316 M HN 0.440 nan 8.290 nan 0.000 0.457 317 S N 1.726 117.216 115.700 -0.349 0.000 2.423 317 S HA -0.105 4.364 4.470 -0.001 0.000 0.231 317 S C 0.294 174.328 174.600 -0.944 0.000 1.014 317 S CA 1.101 58.919 58.200 -0.638 0.000 0.965 317 S CB -0.158 62.570 63.200 -0.787 0.000 0.785 317 S HN 0.645 nan 8.310 nan 0.000 0.495 318 Y N 1.618 121.906 120.300 -0.020 0.000 2.631 318 Y HA 0.641 5.191 4.550 -0.001 0.000 0.361 318 Y C 0.452 176.324 175.900 -0.048 0.000 0.941 318 Y CA -1.689 56.388 58.100 -0.039 0.000 1.327 318 Y CB -0.680 37.745 38.460 -0.058 0.000 1.299 318 Y HN 0.142 nan 8.280 nan 0.000 0.578 319 A N 1.255 124.024 122.820 -0.084 0.000 2.522 319 A HA 0.218 4.537 4.320 -0.001 0.000 0.256 319 A C 0.832 178.369 177.584 -0.078 0.000 1.086 319 A CA 0.236 52.228 52.037 -0.075 0.000 0.763 319 A CB 0.174 19.120 19.000 -0.090 0.000 1.024 319 A HN 0.840 nan 8.150 nan 0.000 0.502 320 L N 1.507 122.667 121.223 -0.105 0.000 2.286 320 L HA 0.314 4.654 4.340 -0.001 0.000 0.203 320 L C 1.303 178.055 176.870 -0.197 0.000 1.068 320 L CA 1.104 55.820 54.840 -0.206 0.000 0.811 320 L CB -0.209 41.679 42.059 -0.285 0.000 0.989 320 L HN 0.804 nan 8.230 nan 0.000 0.467 321 A N 0.000 122.734 122.820 -0.143 0.000 2.254 321 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 321 A CA 0.000 51.966 52.037 -0.118 0.000 0.836 321 A CB 0.000 18.928 19.000 -0.119 0.000 0.831 321 A HN 0.000 nan 8.150 nan 0.000 0.486