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 1x9w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVSDIEANA LLESVTKFHC GVIYDYSTAE YVSYRPSDFG AYLDALEAEV DATA SEQUENCE ARGGLIVFHN GHKYDVPALT KLAKLQLNRE FHLPRENCID TLVLSRLIHS DATA SEQUENCE NLKDTDMGLL RSGKLPGXXX XXXALEAWGY RLGEMKGEYK DDFKRMLEEQ DATA SEQUENCE GEEYVDGMEW WNFNEEMMDY NVQDVVVTKA LLEKLLSDKH YFPPEIDFTD DATA SEQUENCE VGYTTFWSES LEAVDIEHRA AWLLAKQERN GFPFDTKAIE ELYVELAARR DATA SEQUENCE SELLRKLTET FGSWYQPKGG TEMFCHPRTG KPLPKYPRIK TPKVGGIFXX DATA SEQUENCE XXXXXXXXXX XXCELDTREY VAGAPYTPVE HVVFNPSSRD HIQKKLQEAG DATA SEQUENCE WVPTKYTDKG APVVDDEVLE GVRVDDPEKQ AAIDLIKEYL MIQKRIGQSA DATA SEQUENCE EGDKAWLRYV AEDGKIHGSV NPNGAVTGRA THAFPNLAQI PGVRSPYGEQ DATA SEQUENCE CRAAFGAEHH LDGITGKPWV QAGIDASGLE LRCLAHFMAR FDNGEYAHEI DATA SEQUENCE LNGDIHTKNQ IAAELPTRDN AKTFIYGFLY GAGDEKIGQI VGAGKERGKE DATA SEQUENCE LKKKFLENTP AIAALRESIQ QTLVEXXXXX XXXXXXKWKR RWIKGLDGRK DATA SEQUENCE VHVRSPHAAL NTLLQSAGAL ICKLWIIKTE EMLVEKGLKH GWDGDFAYMA DATA SEQUENCE WVHDEIQVGC RTEEIAQVVI ETAQEAMRWV GDHWNFRCLL DTEGKMGPNW DATA SEQUENCE AICH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.384 176.300 0.139 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 I N 1.907 122.514 120.570 0.062 0.000 2.785 2 I HA 0.893 5.061 4.170 -0.002 0.000 0.302 2 I C -1.428 174.708 176.117 0.031 0.000 1.069 2 I CA -1.028 60.291 61.300 0.033 0.000 1.045 2 I CB 2.314 40.278 38.000 -0.060 0.000 1.236 2 I HN 0.418 nan 8.210 nan 0.000 0.429 3 V N 3.346 123.293 119.914 0.056 0.000 2.495 3 V HA 0.653 4.772 4.120 -0.002 0.000 0.298 3 V C -0.012 176.068 176.094 -0.023 0.000 1.031 3 V CA -0.228 62.089 62.300 0.029 0.000 0.871 3 V CB 1.246 33.138 31.823 0.114 0.000 0.988 3 V HN 0.900 nan 8.190 nan 0.000 0.432 4 S N 2.378 117.971 115.700 -0.179 0.000 2.651 4 S HA 0.791 5.260 4.470 -0.002 0.000 0.279 4 S C -1.937 172.750 174.600 0.145 0.000 1.148 4 S CA -0.490 57.671 58.200 -0.065 0.000 0.837 4 S CB 2.140 65.230 63.200 -0.183 0.000 1.138 4 S HN 0.991 nan 8.310 nan 0.000 0.478 5 D N 0.093 120.746 120.400 0.423 0.000 2.706 5 D HA 0.528 5.166 4.640 -0.002 0.000 0.225 5 D C -1.204 175.332 176.300 0.394 0.000 1.241 5 D CA -0.494 53.815 54.000 0.514 0.000 0.784 5 D CB 1.195 42.201 40.800 0.345 0.000 1.521 5 D HN 0.684 nan 8.370 nan 0.000 0.461 6 I N -1.239 119.520 120.570 0.315 0.000 3.002 6 I HA 0.757 4.926 4.170 -0.002 0.000 0.310 6 I C -1.165 174.979 176.117 0.046 0.000 1.087 6 I CA -0.685 60.673 61.300 0.097 0.000 1.017 6 I CB 2.394 40.450 38.000 0.094 0.000 1.226 6 I HN 0.101 nan 8.210 nan 0.000 0.443 7 E N 3.228 123.360 120.200 -0.112 0.000 2.199 7 E HA 0.738 5.086 4.350 -0.002 0.000 0.265 7 E C -1.043 175.490 176.600 -0.111 0.000 0.882 7 E CA -0.706 55.694 56.400 -0.001 0.000 0.759 7 E CB 2.212 31.983 29.700 0.119 0.000 1.148 7 E HN 0.875 nan 8.360 nan 0.000 0.412 8 A N 2.457 125.250 122.820 -0.044 0.000 2.486 8 A HA 0.394 4.713 4.320 -0.002 0.000 0.289 8 A C 0.595 178.124 177.584 -0.091 0.000 1.176 8 A CA -0.717 51.196 52.037 -0.205 0.000 0.757 8 A CB 0.873 19.789 19.000 -0.140 0.000 1.337 8 A HN 0.588 nan 8.150 nan 0.000 0.423 9 N N 0.037 118.588 118.700 -0.248 0.000 2.521 9 N HA 0.314 5.052 4.740 -0.002 0.000 0.188 9 N C 0.106 175.663 175.510 0.078 0.000 1.146 9 N CA 1.172 54.277 53.050 0.093 0.000 0.893 9 N CB 0.010 38.536 38.487 0.065 0.000 0.975 9 N HN 1.307 nan 8.380 nan 0.000 0.451 10 A N -0.612 122.169 122.820 -0.064 0.000 2.483 10 A HA 0.465 4.784 4.320 -0.002 0.000 0.294 10 A C -1.020 176.498 177.584 -0.111 0.000 1.077 10 A CA -0.882 51.096 52.037 -0.099 0.000 0.633 10 A CB -0.025 18.963 19.000 -0.020 0.000 1.318 10 A HN 0.083 nan 8.150 nan 0.000 0.455 11 L N 0.836 121.979 121.223 -0.132 0.000 2.476 11 L HA 0.094 4.432 4.340 -0.002 0.000 0.264 11 L C 1.904 178.816 176.870 0.070 0.000 1.224 11 L CA -0.360 54.422 54.840 -0.097 0.000 0.821 11 L CB 0.126 42.107 42.059 -0.129 0.000 1.101 11 L HN 0.899 nan 8.230 nan 0.000 0.488 12 L N 1.503 122.848 121.223 0.202 0.000 2.034 12 L HA -0.277 4.062 4.340 -0.002 0.000 0.217 12 L C 2.426 179.288 176.870 -0.014 0.000 1.077 12 L CA 2.129 57.030 54.840 0.101 0.000 0.769 12 L CB -0.645 41.458 42.059 0.072 0.000 0.890 12 L HN 0.808 nan 8.230 nan 0.000 0.435 13 E N -0.413 119.762 120.200 -0.041 0.000 2.147 13 E HA -0.213 4.136 4.350 -0.002 0.000 0.199 13 E C 1.488 178.050 176.600 -0.063 0.000 1.005 13 E CA 1.709 58.060 56.400 -0.080 0.000 0.810 13 E CB -0.185 29.456 29.700 -0.098 0.000 0.736 13 E HN 0.666 nan 8.360 nan 0.000 0.460 14 S N -1.101 114.571 115.700 -0.046 0.000 2.952 14 S HA 0.248 4.717 4.470 -0.002 0.000 0.251 14 S C 0.001 174.579 174.600 -0.037 0.000 1.021 14 S CA -0.336 57.839 58.200 -0.042 0.000 1.067 14 S CB 0.328 63.504 63.200 -0.039 0.000 1.002 14 S HN 0.114 nan 8.310 nan 0.000 0.574 15 V N 3.353 123.245 119.914 -0.036 0.000 2.655 15 V HA 0.407 4.525 4.120 -0.002 0.000 0.300 15 V C 1.113 177.167 176.094 -0.066 0.000 1.044 15 V CA 1.335 63.606 62.300 -0.048 0.000 1.095 15 V CB 1.215 33.011 31.823 -0.045 0.000 0.952 15 V HN 0.739 nan 8.190 nan 0.000 0.485 16 T N 2.594 117.100 114.554 -0.079 0.000 2.993 16 T HA 0.383 4.732 4.350 -0.002 0.000 0.260 16 T C 0.282 174.917 174.700 -0.109 0.000 0.939 16 T CA -0.245 61.809 62.100 -0.076 0.000 0.886 16 T CB 0.181 69.017 68.868 -0.054 0.000 1.209 16 T HN 0.563 nan 8.240 nan 0.000 0.518 17 K N 0.884 121.181 120.400 -0.173 0.000 2.468 17 K HA 0.548 4.867 4.320 -0.002 0.000 0.252 17 K C -1.954 174.408 176.600 -0.398 0.000 0.932 17 K CA -0.838 55.300 56.287 -0.248 0.000 0.794 17 K CB 2.582 34.956 32.500 -0.210 0.000 1.241 17 K HN 0.167 nan 8.250 nan 0.000 0.428 18 F N 3.500 123.088 119.950 -0.603 0.000 2.420 18 F HA 0.192 4.717 4.527 -0.003 0.000 0.352 18 F C 0.906 176.440 175.800 -0.442 0.000 1.108 18 F CA 0.235 57.825 58.000 -0.684 0.000 1.162 18 F CB 0.486 38.689 39.000 -1.328 0.000 1.118 18 F HN 0.626 nan 8.300 nan 0.000 0.510 19 H N 4.820 123.469 119.070 -0.701 0.000 2.379 19 H HA 0.202 4.756 4.556 -0.002 0.000 0.308 19 H C 0.402 175.240 175.328 -0.818 0.000 1.047 19 H CA 1.201 56.982 56.048 -0.445 0.000 1.371 19 H CB 0.111 29.841 29.762 -0.054 0.000 1.449 19 H HN 0.662 nan 8.280 nan 0.000 0.564 20 C N -1.718 116.972 119.300 -1.017 0.000 3.306 20 C HA 0.845 5.304 4.460 -0.002 0.000 0.335 20 C C 0.196 174.738 174.990 -0.747 0.000 1.382 20 C CA -0.466 58.084 59.018 -0.781 0.000 1.254 20 C CB 1.570 29.191 27.740 -0.198 0.000 1.555 20 C HN 0.564 nan 8.230 nan 0.000 0.463 21 G N -0.265 108.457 108.800 -0.129 0.000 2.718 21 G HA2 0.733 4.692 3.960 -0.002 0.000 0.295 21 G HA3 0.733 4.692 3.960 -0.002 0.000 0.295 21 G C -1.939 173.148 174.900 0.313 0.000 1.421 21 G CA -0.543 44.526 45.100 -0.052 0.000 0.902 21 G HN 1.364 nan 8.290 nan 0.000 0.501 22 V N 1.114 121.251 119.914 0.372 0.000 2.789 22 V HA 0.637 4.756 4.120 -0.002 0.000 0.311 22 V C -0.527 175.846 176.094 0.465 0.000 1.073 22 V CA -0.657 61.917 62.300 0.457 0.000 0.921 22 V CB 1.954 33.984 31.823 0.345 0.000 1.009 22 V HN 0.683 nan 8.190 nan 0.000 0.426 23 I N 3.572 124.417 120.570 0.458 0.000 2.499 23 I HA 0.411 4.579 4.170 -0.002 0.000 0.288 23 I C -1.658 174.552 176.117 0.156 0.000 1.048 23 I CA -0.726 60.742 61.300 0.281 0.000 1.062 23 I CB 2.156 40.303 38.000 0.244 0.000 1.238 23 I HN 0.696 nan 8.210 nan 0.000 0.426 24 Y N 6.100 126.327 120.300 -0.122 0.000 2.328 24 Y HA 0.419 4.968 4.550 -0.002 0.000 0.337 24 Y C -0.785 174.922 175.900 -0.322 0.000 0.966 24 Y CA -0.616 57.225 58.100 -0.433 0.000 1.136 24 Y CB 1.063 39.073 38.460 -0.750 0.000 1.170 24 Y HN 0.444 nan 8.280 nan 0.000 0.470 25 D N 4.876 124.729 120.400 -0.913 0.000 2.280 25 D HA 0.083 4.722 4.640 -0.002 0.000 0.236 25 D C 0.158 175.932 176.300 -0.877 0.000 1.082 25 D CA -0.102 53.522 54.000 -0.627 0.000 0.834 25 D CB 0.769 41.375 40.800 -0.325 0.000 1.100 25 D HN 0.725 nan 8.370 nan 0.000 0.486 26 Y N 1.608 121.602 120.300 -0.510 0.000 2.274 26 Y HA -0.219 4.329 4.550 -0.002 0.000 0.290 26 Y C 2.608 178.383 175.900 -0.209 0.000 1.145 26 Y CA 1.582 59.502 58.100 -0.299 0.000 1.203 26 Y CB 0.012 38.425 38.460 -0.078 0.000 0.984 26 Y HN 0.451 nan 8.280 nan 0.000 0.533 27 S N -1.759 113.912 115.700 -0.049 0.000 2.453 27 S HA -0.123 4.345 4.470 -0.002 0.000 0.231 27 S C 1.738 176.291 174.600 -0.080 0.000 1.005 27 S CA 1.295 59.469 58.200 -0.042 0.000 0.949 27 S CB -0.762 62.416 63.200 -0.038 0.000 0.774 27 S HN 0.524 nan 8.310 nan 0.000 0.510 28 T N -3.318 111.141 114.554 -0.159 0.000 2.985 28 T HA 0.648 4.997 4.350 -0.002 0.000 0.254 28 T C 1.132 175.729 174.700 -0.172 0.000 1.021 28 T CA 0.562 62.578 62.100 -0.140 0.000 0.957 28 T CB -0.029 68.757 68.868 -0.137 0.000 1.047 28 T HN 1.301 nan 8.240 nan 0.000 0.511 29 A N 0.856 123.485 122.820 -0.318 0.000 2.847 29 A HA -0.155 4.164 4.320 -0.002 0.000 0.263 29 A C 0.090 177.557 177.584 -0.195 0.000 1.391 29 A CA 1.196 53.073 52.037 -0.266 0.000 0.866 29 A CB -2.337 16.655 19.000 -0.014 0.000 1.057 29 A HN 0.738 nan 8.150 nan 0.000 0.673 30 E N -1.663 118.307 120.200 -0.383 0.000 2.263 30 E HA 0.629 4.977 4.350 -0.002 0.000 0.264 30 E C -1.128 175.367 176.600 -0.175 0.000 0.923 30 E CA -0.805 55.515 56.400 -0.134 0.000 0.802 30 E CB 1.127 30.797 29.700 -0.050 0.000 1.228 30 E HN 0.385 nan 8.360 nan 0.000 0.417 31 Y N 0.170 120.538 120.300 0.114 0.000 2.330 31 Y HA 0.360 4.908 4.550 -0.002 0.000 0.336 31 Y C -0.093 175.855 175.900 0.080 0.000 1.036 31 Y CA -0.647 57.542 58.100 0.147 0.000 1.125 31 Y CB 1.532 40.081 38.460 0.148 0.000 1.194 31 Y HN 0.130 nan 8.280 nan 0.000 0.469 32 V N 2.854 122.913 119.914 0.241 0.000 2.531 32 V HA 0.398 4.516 4.120 -0.002 0.000 0.301 32 V C -0.507 175.675 176.094 0.147 0.000 1.034 32 V CA -0.892 61.470 62.300 0.103 0.000 0.865 32 V CB 1.922 33.754 31.823 0.015 0.000 0.995 32 V HN 0.793 nan 8.190 nan 0.000 0.424 33 S N 3.607 119.318 115.700 0.018 0.000 2.578 33 S HA 0.757 5.225 4.470 -0.002 0.000 0.283 33 S C -1.247 173.303 174.600 -0.083 0.000 1.195 33 S CA -0.333 57.929 58.200 0.104 0.000 1.050 33 S CB 0.823 64.083 63.200 0.100 0.000 1.012 33 S HN 0.543 nan 8.310 nan 0.000 0.511 34 Y N 1.216 121.617 120.300 0.169 0.000 2.338 34 Y HA 0.460 5.008 4.550 -0.002 0.000 0.333 34 Y C 0.638 176.592 175.900 0.090 0.000 0.968 34 Y CA -0.836 57.373 58.100 0.182 0.000 1.123 34 Y CB 1.120 39.773 38.460 0.322 0.000 1.165 34 Y HN 0.477 nan 8.280 nan 0.000 0.452 35 R N 3.710 124.277 120.500 0.111 0.000 2.541 35 R HA 0.330 4.669 4.340 -0.002 0.000 0.254 35 R C -1.558 174.697 176.300 -0.075 0.000 1.130 35 R CA -1.851 54.124 56.100 -0.208 0.000 1.152 35 R CB 0.208 30.364 30.300 -0.238 0.000 1.222 35 R HN 0.319 nan 8.270 nan 0.000 0.579 36 P HA -0.250 nan 4.420 nan 0.000 0.218 36 P C 0.812 178.191 177.300 0.132 0.000 1.154 36 P CA 1.871 64.964 63.100 -0.011 0.000 0.872 36 P CB -0.046 31.609 31.700 -0.074 0.000 0.790 37 S N -2.029 113.719 115.700 0.081 0.000 2.603 37 S HA 0.002 4.471 4.470 -0.002 0.000 0.220 37 S C 1.091 175.772 174.600 0.134 0.000 0.967 37 S CA 0.257 58.519 58.200 0.104 0.000 0.920 37 S CB -0.692 62.550 63.200 0.070 0.000 0.773 37 S HN 0.086 nan 8.310 nan 0.000 0.529 38 D N 0.309 120.827 120.400 0.197 0.000 2.363 38 D HA 0.202 4.840 4.640 -0.002 0.000 0.214 38 D C 0.898 177.359 176.300 0.268 0.000 1.093 38 D CA -0.201 53.952 54.000 0.254 0.000 0.837 38 D CB -0.144 40.860 40.800 0.340 0.000 0.948 38 D HN 0.314 nan 8.370 nan 0.000 0.507 39 F N 2.769 122.685 119.950 -0.058 0.000 2.063 39 F HA -0.188 4.338 4.527 -0.003 0.000 0.298 39 F C 2.277 177.889 175.800 -0.312 0.000 1.109 39 F CA 1.946 59.674 58.000 -0.454 0.000 1.212 39 F CB -0.799 37.899 39.000 -0.504 0.000 0.973 39 F HN 0.038 nan 8.300 nan 0.000 0.480 40 G N -0.590 108.046 108.800 -0.273 0.000 2.469 40 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.219 40 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.219 40 G C 1.844 176.596 174.900 -0.247 0.000 1.150 40 G CA 1.283 46.170 45.100 -0.354 0.000 0.763 40 G HN 0.683 nan 8.290 nan 0.000 0.561 41 A N -0.179 122.605 122.820 -0.060 0.000 1.930 41 A HA -0.012 4.306 4.320 -0.002 0.000 0.217 41 A C 2.193 179.755 177.584 -0.037 0.000 1.175 41 A CA 1.712 53.780 52.037 0.053 0.000 0.627 41 A CB -0.642 18.504 19.000 0.243 0.000 0.815 41 A HN 0.499 nan 8.150 nan 0.000 0.443 42 Y N 0.682 120.785 120.300 -0.329 0.000 2.128 42 Y HA -0.190 4.358 4.550 -0.002 0.000 0.284 42 Y C 1.945 177.532 175.900 -0.521 0.000 1.154 42 Y CA 1.924 59.563 58.100 -0.769 0.000 1.149 42 Y CB -0.367 37.703 38.460 -0.651 0.000 0.976 42 Y HN 0.214 nan 8.280 nan 0.000 0.505 43 L N -0.165 120.682 121.223 -0.626 0.000 2.083 43 L HA -0.236 4.102 4.340 -0.002 0.000 0.209 43 L C 2.092 178.757 176.870 -0.341 0.000 1.083 43 L CA 1.530 55.945 54.840 -0.708 0.000 0.752 43 L CB -0.671 40.816 42.059 -0.954 0.000 0.899 43 L HN 0.217 nan 8.230 nan 0.000 0.433 44 D N 0.349 120.590 120.400 -0.265 0.000 2.117 44 D HA -0.160 4.478 4.640 -0.002 0.000 0.197 44 D C 2.231 178.462 176.300 -0.115 0.000 0.987 44 D CA 1.533 55.455 54.000 -0.130 0.000 0.829 44 D CB -0.024 40.724 40.800 -0.086 0.000 0.961 44 D HN 0.317 nan 8.370 nan 0.000 0.460 45 A N 0.515 123.230 122.820 -0.175 0.000 1.969 45 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 45 A C 2.368 179.853 177.584 -0.164 0.000 1.169 45 A CA 0.757 52.710 52.037 -0.140 0.000 0.635 45 A CB -0.592 18.335 19.000 -0.121 0.000 0.810 45 A HN 0.199 nan 8.150 nan 0.000 0.445 46 L N -0.913 120.170 121.223 -0.234 0.000 2.072 46 L HA -0.137 4.201 4.340 -0.002 0.000 0.205 46 L C 2.474 179.333 176.870 -0.019 0.000 1.079 46 L CA 1.353 56.123 54.840 -0.116 0.000 0.752 46 L CB -0.604 41.432 42.059 -0.038 0.000 0.906 46 L HN 0.443 nan 8.230 nan 0.000 0.436 47 E N 0.356 120.568 120.200 0.021 0.000 2.204 47 E HA -0.152 4.196 4.350 -0.002 0.000 0.194 47 E C 2.278 178.862 176.600 -0.027 0.000 0.989 47 E CA 0.935 57.336 56.400 0.002 0.000 0.824 47 E CB -0.049 29.672 29.700 0.036 0.000 0.756 47 E HN 0.474 nan 8.360 nan 0.000 0.477 48 A N 1.416 124.217 122.820 -0.033 0.000 1.930 48 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 48 A C 2.053 179.620 177.584 -0.028 0.000 1.175 48 A CA 1.529 53.548 52.037 -0.029 0.000 0.627 48 A CB -0.268 18.715 19.000 -0.029 0.000 0.815 48 A HN 0.108 nan 8.150 nan 0.000 0.443 49 E N -0.003 120.175 120.200 -0.037 0.000 2.150 49 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 49 E C 1.733 178.319 176.600 -0.024 0.000 0.985 49 E CA 1.429 57.810 56.400 -0.032 0.000 0.814 49 E CB -0.333 29.340 29.700 -0.045 0.000 0.752 49 E HN 0.259 nan 8.360 nan 0.000 0.466 50 V N 0.671 120.562 119.914 -0.037 0.000 2.358 50 V HA -0.190 3.928 4.120 -0.002 0.000 0.246 50 V C 2.357 178.435 176.094 -0.027 0.000 1.047 50 V CA 1.636 63.904 62.300 -0.053 0.000 1.035 50 V CB -0.886 30.883 31.823 -0.090 0.000 0.658 50 V HN 0.436 nan 8.190 nan 0.000 0.452 51 A N 0.030 122.837 122.820 -0.022 0.000 1.972 51 A HA -0.205 4.113 4.320 -0.002 0.000 0.219 51 A C 2.288 179.879 177.584 0.012 0.000 1.169 51 A CA 1.519 53.552 52.037 -0.008 0.000 0.635 51 A CB -0.472 18.520 19.000 -0.013 0.000 0.810 51 A HN 0.513 nan 8.150 nan 0.000 0.446 52 R N -1.182 119.325 120.500 0.012 0.000 2.323 52 R HA 0.140 4.479 4.340 -0.002 0.000 0.198 52 R C 1.112 177.445 176.300 0.054 0.000 0.988 52 R CA 0.479 56.591 56.100 0.020 0.000 1.041 52 R CB -0.258 30.046 30.300 0.006 0.000 0.926 52 R HN 0.690 nan 8.270 nan 0.000 0.476 53 G N 0.657 109.514 108.800 0.096 0.000 2.198 53 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.257 53 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.257 53 G C 0.339 175.382 174.900 0.239 0.000 1.042 53 G CA 0.055 45.299 45.100 0.239 0.000 0.791 53 G HN 0.540 nan 8.290 nan 0.000 0.502 54 G N -1.339 107.528 108.800 0.111 0.000 2.543 54 G HA2 0.741 4.700 3.960 -0.002 0.000 0.267 54 G HA3 0.741 4.700 3.960 -0.002 0.000 0.267 54 G C -0.182 174.739 174.900 0.034 0.000 1.406 54 G CA -0.965 44.169 45.100 0.056 0.000 1.048 54 G HN 0.749 nan 8.290 nan 0.000 0.548 55 L N -0.335 120.866 121.223 -0.037 0.000 2.408 55 L HA 0.501 4.840 4.340 -0.002 0.000 0.268 55 L C -0.828 175.993 176.870 -0.083 0.000 0.986 55 L CA -0.556 54.225 54.840 -0.098 0.000 0.820 55 L CB 2.476 44.383 42.059 -0.254 0.000 1.303 55 L HN 0.288 nan 8.230 nan 0.000 0.411 56 I N 3.026 123.563 120.570 -0.055 0.000 2.378 56 I HA 0.399 4.568 4.170 -0.002 0.000 0.291 56 I C -0.571 175.509 176.117 -0.062 0.000 0.992 56 I CA -0.844 60.411 61.300 -0.076 0.000 1.154 56 I CB 2.069 40.053 38.000 -0.027 0.000 1.315 56 I HN 0.169 nan 8.210 nan 0.000 0.448 57 V N 6.919 126.753 119.914 -0.132 0.000 2.398 57 V HA 0.457 4.575 4.120 -0.002 0.000 0.286 57 V C -0.495 175.533 176.094 -0.109 0.000 1.026 57 V CA -0.371 61.912 62.300 -0.029 0.000 0.868 57 V CB 1.232 33.072 31.823 0.029 0.000 0.982 57 V HN 0.393 nan 8.190 nan 0.000 0.443 58 F N 1.936 122.023 119.950 0.228 0.000 2.611 58 F HA 0.529 5.054 4.527 -0.003 0.000 0.324 58 F C -0.097 175.854 175.800 0.251 0.000 1.061 58 F CA -0.935 57.215 58.000 0.250 0.000 0.954 58 F CB 1.854 41.015 39.000 0.267 0.000 1.301 58 F HN 0.540 nan 8.300 nan 0.000 0.482 59 H N 1.504 120.814 119.070 0.400 0.000 2.581 59 H HA 0.300 4.854 4.556 -0.002 0.000 0.308 59 H C 0.115 175.586 175.328 0.238 0.000 1.040 59 H CA -0.378 55.823 56.048 0.256 0.000 1.231 59 H CB 0.411 30.291 29.762 0.198 0.000 1.396 59 H HN 0.578 nan 8.280 nan 0.000 0.467 60 N N 2.441 121.093 118.700 -0.080 0.000 2.818 60 N HA -0.153 4.586 4.740 -0.002 0.000 0.250 60 N C 1.125 176.708 175.510 0.122 0.000 1.108 60 N CA 1.060 54.101 53.050 -0.015 0.000 0.745 60 N CB -1.155 37.325 38.487 -0.012 0.000 1.104 60 N HN 0.849 nan 8.380 nan 0.000 0.557 61 G N -1.244 107.678 108.800 0.202 0.000 2.430 61 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.216 61 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.216 61 G C 1.124 176.085 174.900 0.101 0.000 1.146 61 G CA 0.968 46.108 45.100 0.065 0.000 0.793 61 G HN 0.565 nan 8.290 nan 0.000 0.537 62 H N 0.730 119.830 119.070 0.050 0.000 2.352 62 H HA 0.029 4.584 4.556 -0.002 0.000 0.299 62 H C 2.445 177.665 175.328 -0.180 0.000 1.097 62 H CA 1.425 57.453 56.048 -0.033 0.000 1.311 62 H CB 0.104 29.922 29.762 0.094 0.000 1.377 62 H HN 0.333 nan 8.280 nan 0.000 0.504 63 K N -1.687 118.743 120.400 0.049 0.000 2.262 63 K HA -0.023 4.295 4.320 -0.002 0.000 0.200 63 K C 1.109 177.723 176.600 0.022 0.000 1.049 63 K CA 0.604 56.890 56.287 -0.002 0.000 0.979 63 K CB 0.450 32.977 32.500 0.045 0.000 0.773 63 K HN 0.221 nan 8.250 nan 0.000 0.474 64 Y N 1.160 121.390 120.300 -0.116 0.000 3.127 64 Y HA 0.020 4.568 4.550 -0.003 0.000 0.196 64 Y C 0.918 176.708 175.900 -0.184 0.000 0.920 64 Y CA 0.574 58.592 58.100 -0.137 0.000 1.664 64 Y CB -0.061 38.333 38.460 -0.110 0.000 1.399 64 Y HN -0.107 nan 8.280 nan 0.000 0.435 65 D N 0.306 120.456 120.400 -0.416 0.000 2.149 65 D HA -0.226 4.413 4.640 -0.002 0.000 0.194 65 D C 2.187 178.169 176.300 -0.531 0.000 1.001 65 D CA 2.304 55.938 54.000 -0.608 0.000 0.849 65 D CB -0.434 39.823 40.800 -0.906 0.000 0.939 65 D HN 0.240 nan 8.370 nan 0.000 0.449 66 V N 0.791 120.433 119.914 -0.454 0.000 2.270 66 V HA -0.140 3.978 4.120 -0.002 0.000 0.245 66 V C -0.779 175.197 176.094 -0.196 0.000 1.043 66 V CA 1.738 63.897 62.300 -0.235 0.000 1.014 66 V CB -1.241 30.472 31.823 -0.183 0.000 0.645 66 V HN 0.200 nan 8.190 nan 0.000 0.447 67 P HA -0.045 nan 4.420 nan 0.000 0.219 67 P C 1.577 178.749 177.300 -0.213 0.000 1.150 67 P CA 1.639 64.596 63.100 -0.239 0.000 0.814 67 P CB -0.112 31.427 31.700 -0.269 0.000 0.787 68 A N -0.213 122.402 122.820 -0.342 0.000 1.902 68 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 68 A C 2.189 179.673 177.584 -0.166 0.000 1.181 68 A CA 1.386 53.205 52.037 -0.364 0.000 0.623 68 A CB -1.663 16.865 19.000 -0.788 0.000 0.818 68 A HN 0.114 nan 8.150 nan 0.000 0.443 69 L N -0.856 120.317 121.223 -0.082 0.000 2.083 69 L HA -0.154 4.184 4.340 -0.002 0.000 0.209 69 L C 2.791 179.724 176.870 0.106 0.000 1.083 69 L CA 1.669 56.552 54.840 0.071 0.000 0.752 69 L CB -0.847 41.302 42.059 0.151 0.000 0.899 69 L HN 0.345 nan 8.230 nan 0.000 0.433 70 T N -0.461 114.164 114.554 0.119 0.000 2.674 70 T HA -0.253 4.096 4.350 -0.002 0.000 0.265 70 T C 1.913 176.610 174.700 -0.005 0.000 1.039 70 T CA 1.698 63.828 62.100 0.051 0.000 1.150 70 T CB -0.090 68.760 68.868 -0.030 0.000 0.864 70 T HN 0.254 nan 8.240 nan 0.000 0.427 71 K N 0.680 121.065 120.400 -0.024 0.000 2.002 71 K HA -0.035 4.283 4.320 -0.002 0.000 0.209 71 K C 2.283 178.881 176.600 -0.003 0.000 1.048 71 K CA 1.248 57.519 56.287 -0.027 0.000 0.930 71 K CB -0.355 32.109 32.500 -0.060 0.000 0.714 71 K HN 0.257 nan 8.250 nan 0.000 0.438 72 L N 0.522 121.752 121.223 0.011 0.000 2.083 72 L HA -0.155 4.183 4.340 -0.002 0.000 0.209 72 L C 2.661 179.648 176.870 0.196 0.000 1.083 72 L CA 1.199 56.071 54.840 0.054 0.000 0.752 72 L CB -0.534 41.517 42.059 -0.013 0.000 0.899 72 L HN 0.349 nan 8.230 nan 0.000 0.433 73 A N -0.003 122.917 122.820 0.166 0.000 1.933 73 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 73 A C 2.296 179.885 177.584 0.009 0.000 1.175 73 A CA 1.984 54.029 52.037 0.014 0.000 0.628 73 A CB -0.363 18.520 19.000 -0.195 0.000 0.814 73 A HN 0.222 nan 8.150 nan 0.000 0.444 74 K N 0.031 120.437 120.400 0.010 0.000 2.001 74 K HA 0.020 4.338 4.320 -0.002 0.000 0.208 74 K C 1.771 178.382 176.600 0.018 0.000 1.048 74 K CA 1.481 57.772 56.287 0.006 0.000 0.932 74 K CB -0.612 31.892 32.500 0.006 0.000 0.715 74 K HN 0.436 nan 8.250 nan 0.000 0.437 75 L N 0.235 121.472 121.223 0.024 0.000 2.005 75 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 75 L C 2.623 179.512 176.870 0.032 0.000 1.072 75 L CA 1.602 56.453 54.840 0.019 0.000 0.744 75 L CB -0.330 41.731 42.059 0.003 0.000 0.895 75 L HN 0.301 nan 8.230 nan 0.000 0.433 76 Q N -0.765 119.075 119.800 0.067 0.000 2.212 76 Q HA 0.008 4.347 4.340 -0.002 0.000 0.199 76 Q C 1.698 177.747 176.000 0.081 0.000 0.950 76 Q CA 0.903 56.758 55.803 0.087 0.000 0.863 76 Q CB 0.340 29.163 28.738 0.140 0.000 0.944 76 Q HN 0.486 nan 8.270 nan 0.000 0.465 77 L N -0.959 120.301 121.223 0.061 0.000 2.966 77 L HA 0.250 4.589 4.340 -0.002 0.000 0.262 77 L C -0.092 176.768 176.870 -0.016 0.000 1.165 77 L CA -0.264 54.578 54.840 0.003 0.000 0.978 77 L CB 0.379 42.394 42.059 -0.074 0.000 1.337 77 L HN 0.160 nan 8.230 nan 0.000 0.563 78 N N 1.211 119.910 118.700 -0.003 0.000 2.714 78 N HA -0.226 4.512 4.740 -0.002 0.000 0.250 78 N C 0.274 175.775 175.510 -0.015 0.000 1.117 78 N CA 0.598 53.645 53.050 -0.004 0.000 0.719 78 N CB -0.512 37.974 38.487 -0.002 0.000 1.081 78 N HN 0.331 nan 8.380 nan 0.000 0.557 79 R N 0.715 121.194 120.500 -0.035 0.000 2.540 79 R HA 0.257 4.596 4.340 -0.002 0.000 0.287 79 R C -0.749 175.535 176.300 -0.027 0.000 0.980 79 R CA -0.520 55.555 56.100 -0.042 0.000 0.966 79 R CB 0.733 30.975 30.300 -0.097 0.000 1.106 79 R HN 0.031 nan 8.270 nan 0.000 0.480 80 E N 3.743 123.942 120.200 -0.002 0.000 2.194 80 E HA 0.142 4.490 4.350 -0.002 0.000 0.284 80 E C -1.301 175.270 176.600 -0.048 0.000 1.035 80 E CA -0.084 56.313 56.400 -0.005 0.000 0.836 80 E CB 0.947 30.710 29.700 0.105 0.000 1.070 80 E HN 0.366 nan 8.360 nan 0.000 0.401 81 F N 4.023 123.668 119.950 -0.509 0.000 2.562 81 F HA 0.274 4.799 4.527 -0.002 0.000 0.319 81 F C -1.025 174.363 175.800 -0.686 0.000 1.154 81 F CA -0.529 57.216 58.000 -0.425 0.000 0.931 81 F CB 1.075 39.894 39.000 -0.302 0.000 1.198 81 F HN 0.337 nan 8.300 nan 0.000 0.444 82 H N 7.871 126.597 119.070 -0.573 0.000 3.108 82 H HA 0.272 4.826 4.556 -0.002 0.000 0.301 82 H C -0.763 174.287 175.328 -0.463 0.000 1.139 82 H CA -0.605 55.207 56.048 -0.393 0.000 1.552 82 H CB 1.543 31.198 29.762 -0.178 0.000 1.663 82 H HN 0.530 nan 8.280 nan 0.000 0.517 83 L N 4.397 125.372 121.223 -0.413 0.000 2.513 83 L HA 0.110 4.449 4.340 -0.002 0.000 0.272 83 L C -1.854 174.990 176.870 -0.044 0.000 1.187 83 L CA -1.451 53.255 54.840 -0.223 0.000 0.895 83 L CB 0.052 42.097 42.059 -0.024 0.000 1.147 83 L HN 0.213 nan 8.230 nan 0.000 0.483 84 P HA 0.084 nan 4.420 nan 0.000 0.271 84 P C 0.332 177.320 177.300 -0.520 0.000 1.216 84 P CA -0.480 62.458 63.100 -0.270 0.000 0.776 84 P CB 0.630 32.153 31.700 -0.296 0.000 0.881 85 R N 3.639 123.542 120.500 -0.995 0.000 2.113 85 R HA -0.213 4.126 4.340 -0.002 0.000 0.244 85 R C 1.579 177.399 176.300 -0.801 0.000 1.142 85 R CA 2.027 57.073 56.100 -1.757 0.000 0.953 85 R CB -0.407 28.722 30.300 -1.952 0.000 0.860 85 R HN 0.599 nan 8.270 nan 0.000 0.438 86 E N -0.017 119.851 120.200 -0.553 0.000 2.401 86 E HA -0.175 4.173 4.350 -0.002 0.000 0.199 86 E C 0.398 176.984 176.600 -0.023 0.000 1.023 86 E CA 1.378 57.628 56.400 -0.249 0.000 0.859 86 E CB -0.408 29.121 29.700 -0.285 0.000 0.780 86 E HN 0.511 nan 8.360 nan 0.000 0.523 87 N N -0.365 118.204 118.700 -0.217 0.000 2.280 87 N HA 0.104 4.842 4.740 -0.002 0.000 0.192 87 N C -0.808 174.721 175.510 0.033 0.000 1.109 87 N CA -0.048 52.927 53.050 -0.126 0.000 0.855 87 N CB 0.597 38.964 38.487 -0.201 0.000 0.974 87 N HN 0.084 nan 8.380 nan 0.000 0.482 88 C N 0.953 120.342 119.300 0.147 0.000 2.351 88 C HA 0.561 5.020 4.460 -0.002 0.000 0.326 88 C C 0.137 175.422 174.990 0.492 0.000 1.272 88 C CA -1.181 58.040 59.018 0.338 0.000 1.650 88 C CB 0.032 28.060 27.740 0.481 0.000 2.257 88 C HN 0.251 nan 8.230 nan 0.000 0.505 89 I N 2.540 123.315 120.570 0.343 0.000 2.530 89 I HA 0.387 4.555 4.170 -0.002 0.000 0.297 89 I C -0.695 175.687 176.117 0.440 0.000 1.011 89 I CA 0.086 61.562 61.300 0.293 0.000 1.107 89 I CB 1.673 39.611 38.000 -0.104 0.000 1.285 89 I HN 0.570 nan 8.210 nan 0.000 0.436 90 D N 3.438 124.137 120.400 0.498 0.000 2.505 90 D HA 0.152 4.791 4.640 -0.002 0.000 0.250 90 D C 0.928 177.322 176.300 0.157 0.000 1.164 90 D CA -0.333 53.783 54.000 0.193 0.000 0.870 90 D CB 1.719 42.397 40.800 -0.204 0.000 1.160 90 D HN 0.682 nan 8.370 nan 0.000 0.549 91 T N 1.333 116.003 114.554 0.194 0.000 2.929 91 T HA -0.179 4.170 4.350 -0.002 0.000 0.271 91 T C 1.869 176.642 174.700 0.121 0.000 1.085 91 T CA 0.468 62.701 62.100 0.221 0.000 1.125 91 T CB 0.028 69.102 68.868 0.343 0.000 0.874 91 T HN 0.307 nan 8.240 nan 0.000 0.494 92 L N 1.321 122.441 121.223 -0.173 0.000 2.027 92 L HA 0.129 4.468 4.340 -0.002 0.000 0.206 92 L C 2.599 179.419 176.870 -0.085 0.000 1.074 92 L CA 1.280 55.966 54.840 -0.256 0.000 0.745 92 L CB -0.825 40.926 42.059 -0.513 0.000 0.898 92 L HN 0.143 nan 8.230 nan 0.000 0.433 93 V N -0.355 119.476 119.914 -0.138 0.000 2.343 93 V HA -0.306 3.812 4.120 -0.002 0.000 0.247 93 V C 2.610 178.661 176.094 -0.072 0.000 1.051 93 V CA 2.013 64.212 62.300 -0.167 0.000 1.036 93 V CB -0.518 31.041 31.823 -0.441 0.000 0.654 93 V HN 0.455 nan 8.190 nan 0.000 0.451 94 L N -0.474 120.759 121.223 0.016 0.000 2.056 94 L HA -0.152 4.186 4.340 -0.002 0.000 0.207 94 L C 2.594 179.519 176.870 0.092 0.000 1.078 94 L CA 1.645 56.563 54.840 0.130 0.000 0.749 94 L CB -0.236 41.972 42.059 0.248 0.000 0.901 94 L HN 0.356 nan 8.230 nan 0.000 0.433 95 S N -0.476 115.303 115.700 0.132 0.000 2.383 95 S HA -0.160 4.308 4.470 -0.002 0.000 0.227 95 S C 1.883 176.575 174.600 0.153 0.000 1.026 95 S CA 1.062 59.383 58.200 0.202 0.000 0.981 95 S CB -0.209 63.124 63.200 0.222 0.000 0.818 95 S HN 0.393 nan 8.310 nan 0.000 0.472 96 R N 0.298 120.850 120.500 0.087 0.000 2.235 96 R HA 0.075 4.414 4.340 -0.002 0.000 0.213 96 R C 2.128 178.459 176.300 0.051 0.000 1.059 96 R CA 0.601 56.744 56.100 0.072 0.000 0.997 96 R CB -0.227 30.104 30.300 0.051 0.000 0.884 96 R HN 0.305 nan 8.270 nan 0.000 0.462 97 L N 0.052 121.285 121.223 0.015 0.000 2.145 97 L HA 0.088 4.427 4.340 -0.002 0.000 0.201 97 L C 1.756 178.542 176.870 -0.140 0.000 1.075 97 L CA 1.468 56.296 54.840 -0.019 0.000 0.773 97 L CB -0.010 42.040 42.059 -0.015 0.000 0.936 97 L HN 0.007 nan 8.230 nan 0.000 0.451 98 I N -0.562 119.845 120.570 -0.273 0.000 2.439 98 I HA -0.133 4.035 4.170 -0.002 0.000 0.251 98 I C 0.776 176.653 176.117 -0.400 0.000 1.139 98 I CA 0.648 61.656 61.300 -0.487 0.000 1.438 98 I CB -0.248 37.425 38.000 -0.545 0.000 1.085 98 I HN 0.286 nan 8.210 nan 0.000 0.427 99 H N 0.279 119.315 119.070 -0.057 0.000 2.505 99 H HA 0.226 4.781 4.556 -0.002 0.000 0.260 99 H C 1.500 176.819 175.328 -0.015 0.000 1.232 99 H CA 0.101 56.133 56.048 -0.026 0.000 0.991 99 H CB 0.431 30.196 29.762 0.005 0.000 1.729 99 H HN 0.220 nan 8.280 nan 0.000 0.561 100 S N 0.200 115.929 115.700 0.048 0.000 2.595 100 S HA -0.135 4.334 4.470 -0.002 0.000 0.235 100 S C 1.466 176.097 174.600 0.053 0.000 0.974 100 S CA 0.550 58.786 58.200 0.060 0.000 0.942 100 S CB -0.069 63.169 63.200 0.063 0.000 0.766 100 S HN 0.530 nan 8.310 nan 0.000 0.536 101 N N 1.134 119.843 118.700 0.015 0.000 2.325 101 N HA 0.137 4.875 4.740 -0.002 0.000 0.182 101 N C 0.202 175.695 175.510 -0.030 0.000 1.088 101 N CA -0.021 52.998 53.050 -0.051 0.000 0.879 101 N CB -0.105 38.214 38.487 -0.281 0.000 0.983 101 N HN 0.406 nan 8.380 nan 0.000 0.471 102 L N 0.877 122.112 121.223 0.021 0.000 2.331 102 L HA 0.389 4.728 4.340 -0.002 0.000 0.275 102 L C 0.465 177.360 176.870 0.042 0.000 1.022 102 L CA -0.915 53.939 54.840 0.024 0.000 0.812 102 L CB 1.429 43.505 42.059 0.028 0.000 1.257 102 L HN -0.180 nan 8.230 nan 0.000 0.435 103 K N 1.386 121.808 120.400 0.037 0.000 2.127 103 K HA 0.453 4.771 4.320 -0.002 0.000 0.240 103 K C -0.939 175.700 176.600 0.065 0.000 1.024 103 K CA -0.525 55.792 56.287 0.050 0.000 0.918 103 K CB 1.294 33.822 32.500 0.047 0.000 1.108 103 K HN 0.729 nan 8.250 nan 0.000 0.485 104 D N -3.272 117.176 120.400 0.079 0.000 2.583 104 D HA 0.079 4.718 4.640 -0.002 0.000 0.248 104 D C 0.219 176.581 176.300 0.103 0.000 1.209 104 D CA -0.717 53.343 54.000 0.100 0.000 0.848 104 D CB 0.678 41.541 40.800 0.105 0.000 1.431 104 D HN 0.383 nan 8.370 nan 0.000 0.436 105 T N -2.807 111.812 114.554 0.108 0.000 3.148 105 T HA 0.102 4.451 4.350 -0.002 0.000 0.253 105 T C 0.453 175.206 174.700 0.089 0.000 1.134 105 T CA 0.545 62.702 62.100 0.094 0.000 1.051 105 T CB -0.703 68.205 68.868 0.067 0.000 0.959 105 T HN 0.645 nan 8.240 nan 0.000 0.525 106 D N 1.090 121.547 120.400 0.095 0.000 2.699 106 D HA -0.219 4.419 4.640 -0.002 0.000 0.239 106 D C 0.253 176.589 176.300 0.061 0.000 1.136 106 D CA 0.583 54.639 54.000 0.094 0.000 0.668 106 D CB -1.653 39.234 40.800 0.146 0.000 1.060 106 D HN 0.418 nan 8.370 nan 0.000 0.429 107 M N -1.562 118.072 119.600 0.055 0.000 2.537 107 M HA -0.151 4.328 4.480 -0.002 0.000 0.205 107 M C 1.428 177.713 176.300 -0.026 0.000 0.450 107 M CA 1.650 56.964 55.300 0.023 0.000 0.553 107 M CB -2.246 30.358 32.600 0.007 0.000 2.046 107 M HN 1.226 nan 8.290 nan 0.000 0.797 108 G N -0.927 107.860 108.800 -0.022 0.000 2.176 108 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.253 108 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.253 108 G C 0.676 175.554 174.900 -0.037 0.000 0.979 108 G CA 0.360 45.436 45.100 -0.040 0.000 0.641 108 G HN 0.533 nan 8.290 nan 0.000 0.530 109 L N -0.417 120.788 121.223 -0.031 0.000 2.313 109 L HA 0.345 4.684 4.340 -0.002 0.000 0.214 109 L C 1.164 178.039 176.870 0.009 0.000 1.119 109 L CA 0.664 55.458 54.840 -0.076 0.000 0.809 109 L CB -0.072 41.907 42.059 -0.133 0.000 0.933 109 L HN 0.215 nan 8.230 nan 0.000 0.449 110 L N -0.143 121.124 121.223 0.075 0.000 2.346 110 L HA 0.405 4.743 4.340 -0.002 0.000 0.276 110 L C -0.088 176.829 176.870 0.078 0.000 1.006 110 L CA -0.675 54.233 54.840 0.113 0.000 0.817 110 L CB 1.924 44.073 42.059 0.149 0.000 1.272 110 L HN -0.031 nan 8.230 nan 0.000 0.421 111 R N 0.869 121.414 120.500 0.074 0.000 2.347 111 R HA 0.071 4.410 4.340 -0.002 0.000 0.304 111 R C 1.352 177.704 176.300 0.087 0.000 1.072 111 R CA 0.066 56.207 56.100 0.068 0.000 0.980 111 R CB 1.041 31.374 30.300 0.056 0.000 0.986 111 R HN 0.846 nan 8.270 nan 0.000 0.448 112 S N 2.352 118.123 115.700 0.119 0.000 2.380 112 S HA -0.211 4.258 4.470 -0.002 0.000 0.229 112 S C 2.080 176.736 174.600 0.094 0.000 1.043 112 S CA 1.271 59.564 58.200 0.156 0.000 1.038 112 S CB -0.567 62.818 63.200 0.308 0.000 0.872 112 S HN 0.823 nan 8.310 nan 0.000 0.456 113 G N 1.920 110.765 108.800 0.075 0.000 2.469 113 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.219 113 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.219 113 G C 1.657 176.579 174.900 0.037 0.000 1.150 113 G CA 1.561 46.688 45.100 0.045 0.000 0.763 113 G HN 0.875 nan 8.290 nan 0.000 0.561 114 K N 0.126 120.552 120.400 0.044 0.000 2.459 114 K HA 0.492 4.810 4.320 -0.002 0.000 0.193 114 K C 1.056 177.679 176.600 0.039 0.000 1.030 114 K CA 0.177 56.487 56.287 0.039 0.000 1.026 114 K CB -0.360 32.166 32.500 0.044 0.000 0.809 114 K HN 0.388 nan 8.250 nan 0.000 0.504 115 L N 2.349 123.600 121.223 0.046 0.000 2.380 115 L HA 0.243 4.581 4.340 -0.002 0.000 0.273 115 L C -1.886 175.001 176.870 0.028 0.000 1.138 115 L CA -1.986 52.879 54.840 0.043 0.000 0.832 115 L CB 1.043 43.137 42.059 0.058 0.000 1.124 115 L HN 0.262 nan 8.230 nan 0.000 0.454 116 P HA 0.351 nan 4.420 nan 0.000 0.278 116 P C 0.062 177.368 177.300 0.009 0.000 1.258 116 P CA 0.082 63.191 63.100 0.015 0.000 0.811 116 P CB 1.328 33.038 31.700 0.018 0.000 1.063 125 L N 0.948 122.127 121.223 -0.072 0.000 2.386 125 L HA 0.513 4.852 4.340 -0.002 0.000 0.271 125 L C 0.184 177.007 176.870 -0.077 0.000 0.993 125 L CA -0.834 53.980 54.840 -0.042 0.000 0.819 125 L CB 1.898 43.963 42.059 0.011 0.000 1.294 125 L HN 0.864 nan 8.230 nan 0.000 0.414 126 E N 1.562 121.708 120.200 -0.090 0.000 2.415 126 E HA 0.041 4.390 4.350 -0.002 0.000 0.263 126 E C 0.594 177.160 176.600 -0.057 0.000 0.995 126 E CA 0.379 56.688 56.400 -0.152 0.000 0.915 126 E CB 1.761 31.289 29.700 -0.287 0.000 0.951 126 E HN 0.741 nan 8.360 nan 0.000 0.449 127 A N 5.143 127.878 122.820 -0.143 0.000 1.865 127 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 127 A C 1.813 179.339 177.584 -0.095 0.000 1.191 127 A CA 1.565 53.483 52.037 -0.198 0.000 0.623 127 A CB -0.824 17.907 19.000 -0.448 0.000 0.826 127 A HN 0.852 nan 8.150 nan 0.000 0.444 128 W N -0.504 120.817 121.300 0.034 0.000 2.388 128 W HA 0.088 4.746 4.660 -0.003 0.000 0.294 128 W C 2.508 179.020 176.519 -0.011 0.000 1.212 128 W CA 0.595 57.950 57.345 0.017 0.000 1.271 128 W CB -0.618 28.845 29.460 0.004 0.000 1.126 128 W HN 0.376 nan 8.180 nan 0.000 0.535 129 G N -0.578 108.362 108.800 0.233 0.000 2.422 129 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.218 129 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.218 129 G C 1.190 176.164 174.900 0.123 0.000 1.140 129 G CA 0.985 46.172 45.100 0.146 0.000 0.775 129 G HN 0.365 nan 8.290 nan 0.000 0.545 130 Y N 1.244 121.565 120.300 0.035 0.000 2.220 130 Y HA 0.046 4.595 4.550 -0.003 0.000 0.291 130 Y C 2.892 178.811 175.900 0.030 0.000 1.129 130 Y CA 1.294 59.406 58.100 0.020 0.000 1.161 130 Y CB 0.006 38.454 38.460 -0.020 0.000 0.997 130 Y HN -0.027 nan 8.280 nan 0.000 0.522 131 R N 0.330 120.870 120.500 0.067 0.000 2.081 131 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 131 R C 2.265 178.544 176.300 -0.034 0.000 1.131 131 R CA 1.674 57.791 56.100 0.028 0.000 0.960 131 R CB -0.906 29.489 30.300 0.158 0.000 0.856 131 R HN 0.441 nan 8.270 nan 0.000 0.436 132 L N -0.747 120.456 121.223 -0.033 0.000 2.046 132 L HA -0.086 4.252 4.340 -0.002 0.000 0.208 132 L C 2.505 179.344 176.870 -0.050 0.000 1.077 132 L CA 1.498 56.296 54.840 -0.070 0.000 0.747 132 L CB -0.815 41.062 42.059 -0.303 0.000 0.896 132 L HN 0.303 nan 8.230 nan 0.000 0.432 133 G N -0.881 107.870 108.800 -0.081 0.000 2.471 133 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.219 133 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.219 133 G C 1.432 176.233 174.900 -0.164 0.000 1.125 133 G CA 0.273 45.322 45.100 -0.086 0.000 0.775 133 G HN 0.250 nan 8.290 nan 0.000 0.548 134 E N 0.089 120.126 120.200 -0.271 0.000 2.447 134 E HA 0.121 4.469 4.350 -0.002 0.000 0.195 134 E C 2.491 179.033 176.600 -0.096 0.000 1.028 134 E CA -0.182 56.073 56.400 -0.242 0.000 0.876 134 E CB -0.090 29.365 29.700 -0.409 0.000 0.885 134 E HN 0.277 nan 8.360 nan 0.000 0.500 135 M N 0.834 120.406 119.600 -0.045 0.000 2.089 135 M HA -0.225 4.254 4.480 -0.002 0.000 0.257 135 M C 1.917 178.182 176.300 -0.057 0.000 1.071 135 M CA 1.666 56.965 55.300 -0.002 0.000 1.096 135 M CB -0.938 31.701 32.600 0.064 0.000 1.330 135 M HN 0.041 nan 8.290 nan 0.000 0.403 136 K N -0.491 119.929 120.400 0.034 0.000 2.057 136 K HA -0.100 4.219 4.320 -0.002 0.000 0.207 136 K C 2.160 178.818 176.600 0.097 0.000 1.049 136 K CA 1.392 57.797 56.287 0.197 0.000 0.931 136 K CB -0.569 32.040 32.500 0.180 0.000 0.714 136 K HN 0.512 nan 8.250 nan 0.000 0.440 137 G N 1.305 110.109 108.800 0.006 0.000 2.408 137 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.217 137 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.217 137 G C 1.205 176.062 174.900 -0.072 0.000 1.150 137 G CA 0.545 45.625 45.100 -0.033 0.000 0.776 137 G HN 0.301 nan 8.290 nan 0.000 0.542 138 E N -0.724 119.438 120.200 -0.063 0.000 2.106 138 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 138 E C 2.065 178.601 176.600 -0.106 0.000 0.984 138 E CA 0.737 57.120 56.400 -0.028 0.000 0.806 138 E CB -0.202 29.554 29.700 0.094 0.000 0.750 138 E HN 0.551 nan 8.360 nan 0.000 0.458 139 Y N 2.186 122.172 120.300 -0.524 0.000 2.242 139 Y HA -0.179 4.370 4.550 -0.002 0.000 0.291 139 Y C 2.153 177.845 175.900 -0.347 0.000 1.137 139 Y CA 1.572 59.245 58.100 -0.711 0.000 1.181 139 Y CB -0.082 37.790 38.460 -0.979 0.000 0.989 139 Y HN -0.202 nan 8.280 nan 0.000 0.527 140 K N 0.065 120.166 120.400 -0.498 0.000 2.026 140 K HA -0.196 4.122 4.320 -0.002 0.000 0.208 140 K C 1.663 178.039 176.600 -0.373 0.000 1.048 140 K CA 1.999 57.979 56.287 -0.511 0.000 0.929 140 K CB -0.306 32.024 32.500 -0.283 0.000 0.713 140 K HN 0.272 nan 8.250 nan 0.000 0.439 141 D N 1.126 121.379 120.400 -0.246 0.000 2.123 141 D HA -0.161 4.478 4.640 -0.002 0.000 0.196 141 D C 1.568 177.768 176.300 -0.166 0.000 0.992 141 D CA 1.403 55.289 54.000 -0.190 0.000 0.833 141 D CB -0.410 40.326 40.800 -0.107 0.000 0.954 141 D HN 0.307 nan 8.370 nan 0.000 0.455 142 D N -0.348 119.982 120.400 -0.118 0.000 2.097 142 D HA -0.127 4.512 4.640 -0.002 0.000 0.195 142 D C 1.770 177.986 176.300 -0.140 0.000 0.989 142 D CA 0.425 54.384 54.000 -0.068 0.000 0.827 142 D CB -0.491 40.355 40.800 0.077 0.000 0.966 142 D HN 0.128 nan 8.370 nan 0.000 0.456 143 F N 1.637 121.345 119.950 -0.403 0.000 2.065 143 F HA -0.222 4.303 4.527 -0.002 0.000 0.298 143 F C 2.050 177.651 175.800 -0.331 0.000 1.112 143 F CA 1.634 59.373 58.000 -0.435 0.000 1.212 143 F CB 0.013 38.591 39.000 -0.703 0.000 0.975 143 F HN -0.163 nan 8.300 nan 0.000 0.476 144 K N -0.052 120.208 120.400 -0.233 0.000 2.032 144 K HA -0.225 4.094 4.320 -0.002 0.000 0.209 144 K C 2.104 178.555 176.600 -0.249 0.000 1.048 144 K CA 2.002 58.092 56.287 -0.329 0.000 0.927 144 K CB -0.327 31.858 32.500 -0.526 0.000 0.712 144 K HN 0.412 nan 8.250 nan 0.000 0.441 145 R N 0.520 120.894 120.500 -0.211 0.000 2.148 145 R HA 0.025 4.363 4.340 -0.002 0.000 0.223 145 R C 2.044 178.242 176.300 -0.169 0.000 1.088 145 R CA 1.058 57.062 56.100 -0.161 0.000 0.985 145 R CB -0.298 29.929 30.300 -0.122 0.000 0.880 145 R HN 0.105 nan 8.270 nan 0.000 0.451 146 M N 0.836 120.305 119.600 -0.219 0.000 2.254 146 M HA -0.029 4.450 4.480 -0.002 0.000 0.265 146 M C 2.131 178.274 176.300 -0.261 0.000 1.066 146 M CA 1.398 56.559 55.300 -0.232 0.000 1.123 146 M CB -0.132 32.300 32.600 -0.280 0.000 1.388 146 M HN 0.186 nan 8.290 nan 0.000 0.425 147 L N -0.166 120.861 121.223 -0.326 0.000 1.988 147 L HA -0.209 4.129 4.340 -0.002 0.000 0.207 147 L C 2.305 179.080 176.870 -0.157 0.000 1.071 147 L CA 1.333 56.010 54.840 -0.271 0.000 0.744 147 L CB -0.547 41.362 42.059 -0.250 0.000 0.893 147 L HN 0.185 nan 8.230 nan 0.000 0.433 148 E N 0.322 120.444 120.200 -0.130 0.000 2.187 148 E HA -0.259 4.090 4.350 -0.002 0.000 0.199 148 E C 1.970 178.520 176.600 -0.084 0.000 1.004 148 E CA 1.248 57.594 56.400 -0.089 0.000 0.813 148 E CB -0.139 29.510 29.700 -0.085 0.000 0.736 148 E HN 0.447 nan 8.360 nan 0.000 0.468 149 E N -0.132 120.008 120.200 -0.099 0.000 2.118 149 E HA -0.177 4.171 4.350 -0.002 0.000 0.195 149 E C 1.299 177.853 176.600 -0.077 0.000 0.992 149 E CA 0.891 57.240 56.400 -0.084 0.000 0.804 149 E CB 0.018 29.662 29.700 -0.093 0.000 0.741 149 E HN 0.232 nan 8.360 nan 0.000 0.458 150 Q N -0.577 119.169 119.800 -0.090 0.000 2.280 150 Q HA 0.107 4.445 4.340 -0.002 0.000 0.202 150 Q C 0.916 176.879 176.000 -0.060 0.000 0.903 150 Q CA 0.564 56.321 55.803 -0.076 0.000 0.948 150 Q CB 0.945 29.628 28.738 -0.093 0.000 1.058 150 Q HN 0.394 nan 8.270 nan 0.000 0.493 151 G N 1.478 110.245 108.800 -0.056 0.000 2.203 151 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.263 151 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.263 151 G C -0.154 174.725 174.900 -0.035 0.000 1.012 151 G CA 0.564 45.640 45.100 -0.040 0.000 0.749 151 G HN 0.403 nan 8.290 nan 0.000 0.512 152 E N -0.108 120.064 120.200 -0.045 0.000 2.250 152 E HA 0.514 4.862 4.350 -0.002 0.000 0.269 152 E C 0.282 176.873 176.600 -0.016 0.000 1.018 152 E CA -0.674 55.705 56.400 -0.034 0.000 0.873 152 E CB 1.177 30.845 29.700 -0.054 0.000 1.134 152 E HN 0.505 nan 8.360 nan 0.000 0.403 153 E N 0.620 120.822 120.200 0.004 0.000 2.283 153 E HA 0.164 4.512 4.350 -0.002 0.000 0.267 153 E C -1.260 175.376 176.600 0.061 0.000 1.045 153 E CA -0.485 55.933 56.400 0.030 0.000 0.884 153 E CB 0.955 30.667 29.700 0.021 0.000 1.106 153 E HN 0.347 nan 8.360 nan 0.000 0.408 154 Y N 1.112 121.388 120.300 -0.041 0.000 2.387 154 Y HA 0.421 4.970 4.550 -0.002 0.000 0.336 154 Y C -1.069 174.805 175.900 -0.043 0.000 1.067 154 Y CA -0.645 57.427 58.100 -0.047 0.000 1.114 154 Y CB 0.922 39.349 38.460 -0.054 0.000 1.208 154 Y HN 0.180 nan 8.280 nan 0.000 0.458 155 V N 4.981 124.295 119.914 -0.999 0.000 2.864 155 V HA 0.401 4.519 4.120 -0.002 0.000 0.314 155 V C 0.834 176.348 176.094 -0.967 0.000 1.073 155 V CA -0.078 61.803 62.300 -0.698 0.000 0.956 155 V CB 0.847 32.513 31.823 -0.261 0.000 1.023 155 V HN 1.102 nan 8.190 nan 0.000 0.435 156 D N 2.646 122.812 120.400 -0.390 0.000 1.733 156 D HA -0.294 4.344 4.640 -0.002 0.000 0.626 156 D C 1.330 177.482 176.300 -0.248 0.000 0.604 156 D CA 2.226 56.118 54.000 -0.180 0.000 1.702 156 D CB -1.147 39.670 40.800 0.028 0.000 0.225 156 D HN 1.499 nan 8.370 nan 0.000 0.193 157 G N -1.229 107.425 108.800 -0.243 0.000 4.716 157 G HA2 0.479 4.438 3.960 -0.002 0.000 0.282 157 G HA3 0.479 4.438 3.960 -0.002 0.000 0.282 157 G C 1.075 175.526 174.900 -0.747 0.000 1.173 157 G CA 1.001 45.966 45.100 -0.225 0.000 0.913 157 G HN 0.963 nan 8.290 nan 0.000 0.566 158 M N -0.076 118.670 119.600 -1.424 0.000 2.435 158 M HA -0.041 4.438 4.480 -0.002 0.000 0.262 158 M C 1.931 177.385 176.300 -1.411 0.000 1.065 158 M CA 1.697 55.606 55.300 -2.318 0.000 1.076 158 M CB -0.258 31.234 32.600 -1.846 0.000 1.403 158 M HN 0.230 nan 8.290 nan 0.000 0.454 159 E N 0.525 119.905 120.200 -1.366 0.000 2.333 159 E HA -0.205 4.143 4.350 -0.002 0.000 0.198 159 E C 0.782 176.702 176.600 -1.135 0.000 1.007 159 E CA 1.301 56.522 56.400 -1.966 0.000 0.845 159 E CB -0.720 27.776 29.700 -2.006 0.000 0.766 159 E HN 0.887 nan 8.360 nan 0.000 0.507 160 W N -0.828 120.234 121.300 -0.396 0.000 3.220 160 W HA 0.233 4.891 4.660 -0.002 0.000 0.328 160 W C 1.211 177.870 176.519 0.232 0.000 1.205 160 W CA -1.055 56.275 57.345 -0.024 0.000 1.773 160 W CB 0.108 29.598 29.460 0.049 0.000 1.086 160 W HN -0.027 nan 8.180 nan 0.000 0.622 161 W N 0.686 122.062 121.300 0.127 0.000 2.409 161 W HA 0.040 4.698 4.660 -0.003 0.000 0.299 161 W C 0.451 177.066 176.519 0.160 0.000 1.203 161 W CA 0.649 58.083 57.345 0.148 0.000 1.298 161 W CB -1.096 28.399 29.460 0.058 0.000 1.127 161 W HN -0.287 nan 8.180 nan 0.000 0.528 162 N N -0.626 118.199 118.700 0.210 0.000 2.240 162 N HA 0.123 4.862 4.740 -0.002 0.000 0.302 162 N C -1.243 174.115 175.510 -0.253 0.000 1.106 162 N CA -0.759 52.329 53.050 0.063 0.000 0.778 162 N CB 2.147 40.722 38.487 0.148 0.000 1.431 162 N HN -0.257 nan 8.380 nan 0.000 0.479 163 F N 2.424 122.132 119.950 -0.403 0.000 2.518 163 F HA 0.240 4.766 4.527 -0.002 0.000 0.359 163 F C 0.127 175.857 175.800 -0.115 0.000 1.118 163 F CA -0.062 57.727 58.000 -0.352 0.000 1.287 163 F CB 0.304 39.230 39.000 -0.123 0.000 1.132 163 F HN 0.633 nan 8.300 nan 0.000 0.587 164 N N 1.877 119.858 118.700 -1.199 0.000 2.825 164 N HA 0.230 4.968 4.740 -0.002 0.000 0.253 164 N C -0.370 174.536 175.510 -1.007 0.000 1.426 164 N CA -0.709 51.798 53.050 -0.905 0.000 0.851 164 N CB 0.755 39.068 38.487 -0.290 0.000 1.470 164 N HN 0.403 nan 8.380 nan 0.000 0.517 165 E N -0.517 119.368 120.200 -0.525 0.000 2.274 165 E HA -0.116 4.233 4.350 -0.002 0.000 0.194 165 E C 1.674 178.191 176.600 -0.138 0.000 0.996 165 E CA 1.574 57.809 56.400 -0.275 0.000 0.840 165 E CB -0.518 29.108 29.700 -0.125 0.000 0.772 165 E HN 0.826 nan 8.360 nan 0.000 0.491 166 E N 1.193 121.344 120.200 -0.080 0.000 2.072 166 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 166 E C 1.800 178.456 176.600 0.095 0.000 0.985 166 E CA 1.390 57.831 56.400 0.068 0.000 0.801 166 E CB -0.560 29.270 29.700 0.215 0.000 0.750 166 E HN 0.255 nan 8.360 nan 0.000 0.452 167 M N -1.147 118.401 119.600 -0.087 0.000 2.117 167 M HA -0.088 4.390 4.480 -0.002 0.000 0.262 167 M C 2.529 178.809 176.300 -0.033 0.000 1.065 167 M CA 2.324 57.454 55.300 -0.283 0.000 1.114 167 M CB -0.088 32.275 32.600 -0.395 0.000 1.361 167 M HN 0.446 nan 8.290 nan 0.000 0.408 168 M N 0.904 120.521 119.600 0.028 0.000 2.108 168 M HA -0.219 4.259 4.480 -0.002 0.000 0.261 168 M C 1.065 177.413 176.300 0.081 0.000 1.066 168 M CA 2.044 57.441 55.300 0.162 0.000 1.107 168 M CB -0.472 32.271 32.600 0.239 0.000 1.356 168 M HN 0.213 nan 8.290 nan 0.000 0.406 169 D N -1.259 119.150 120.400 0.014 0.000 2.144 169 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 169 D C 1.711 177.957 176.300 -0.090 0.000 0.984 169 D CA 1.382 55.345 54.000 -0.062 0.000 0.834 169 D CB -0.397 40.324 40.800 -0.132 0.000 0.955 169 D HN 0.453 nan 8.370 nan 0.000 0.465 170 Y N 0.787 121.067 120.300 -0.032 0.000 2.314 170 Y HA -0.045 4.504 4.550 -0.002 0.000 0.293 170 Y C 2.170 178.077 175.900 0.012 0.000 1.129 170 Y CA 0.888 58.976 58.100 -0.020 0.000 1.201 170 Y CB -0.369 38.044 38.460 -0.078 0.000 0.999 170 Y HN 0.024 nan 8.280 nan 0.000 0.541 171 N N -0.395 118.406 118.700 0.168 0.000 2.120 171 N HA -0.173 4.565 4.740 -0.002 0.000 0.188 171 N C 1.730 177.328 175.510 0.145 0.000 1.024 171 N CA 1.274 54.417 53.050 0.155 0.000 0.852 171 N CB -0.075 38.496 38.487 0.141 0.000 1.003 171 N HN 0.074 nan 8.380 nan 0.000 0.424 172 V N 1.234 121.208 119.914 0.099 0.000 2.343 172 V HA -0.189 3.929 4.120 -0.002 0.000 0.247 172 V C 2.476 178.579 176.094 0.015 0.000 1.051 172 V CA 1.410 63.744 62.300 0.056 0.000 1.036 172 V CB -0.582 31.224 31.823 -0.028 0.000 0.654 172 V HN 0.404 nan 8.190 nan 0.000 0.451 173 Q N -0.271 119.530 119.800 0.001 0.000 2.135 173 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 173 Q C 2.071 178.111 176.000 0.066 0.000 0.981 173 Q CA 1.654 57.459 55.803 0.003 0.000 0.856 173 Q CB -0.550 28.181 28.738 -0.012 0.000 0.902 173 Q HN 0.640 nan 8.270 nan 0.000 0.425 174 D N -0.432 120.038 120.400 0.115 0.000 2.117 174 D HA -0.114 4.525 4.640 -0.002 0.000 0.197 174 D C 1.991 178.358 176.300 0.112 0.000 0.987 174 D CA 0.877 54.952 54.000 0.125 0.000 0.829 174 D CB 0.010 40.908 40.800 0.163 0.000 0.961 174 D HN 0.073 nan 8.370 nan 0.000 0.460 175 V N 1.213 121.214 119.914 0.144 0.000 2.548 175 V HA -0.174 3.944 4.120 -0.002 0.000 0.249 175 V C 2.710 178.872 176.094 0.113 0.000 1.055 175 V CA 1.434 63.835 62.300 0.169 0.000 1.065 175 V CB -0.458 31.539 31.823 0.290 0.000 0.681 175 V HN 0.167 nan 8.190 nan 0.000 0.462 176 V N -1.852 118.104 119.914 0.070 0.000 2.453 176 V HA -0.116 4.002 4.120 -0.002 0.000 0.247 176 V C 2.163 178.177 176.094 -0.133 0.000 1.048 176 V CA 1.919 64.202 62.300 -0.029 0.000 1.049 176 V CB -0.650 31.111 31.823 -0.103 0.000 0.672 176 V HN 0.275 nan 8.190 nan 0.000 0.457 177 V N 1.120 120.988 119.914 -0.076 0.000 2.379 177 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 177 V C 2.839 178.816 176.094 -0.196 0.000 1.044 177 V CA 2.619 64.843 62.300 -0.126 0.000 1.036 177 V CB -1.223 30.660 31.823 0.100 0.000 0.664 177 V HN 0.634 nan 8.190 nan 0.000 0.453 178 T N -0.236 114.275 114.554 -0.072 0.000 2.720 178 T HA -0.262 4.086 4.350 -0.002 0.000 0.268 178 T C 1.942 176.605 174.700 -0.062 0.000 1.037 178 T CA 1.930 64.016 62.100 -0.023 0.000 1.144 178 T CB -0.208 68.714 68.868 0.091 0.000 0.864 178 T HN 0.461 nan 8.240 nan 0.000 0.444 179 K N 1.030 121.367 120.400 -0.104 0.000 2.026 179 K HA -0.051 4.268 4.320 -0.002 0.000 0.208 179 K C 2.543 179.018 176.600 -0.207 0.000 1.048 179 K CA 1.255 57.468 56.287 -0.124 0.000 0.929 179 K CB -0.344 31.997 32.500 -0.264 0.000 0.713 179 K HN 0.273 nan 8.250 nan 0.000 0.439 180 A N 1.834 124.407 122.820 -0.412 0.000 1.883 180 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 180 A C 2.183 179.402 177.584 -0.608 0.000 1.186 180 A CA 1.448 53.081 52.037 -0.673 0.000 0.624 180 A CB -0.801 17.350 19.000 -1.415 0.000 0.822 180 A HN 0.430 nan 8.150 nan 0.000 0.444 181 L N -1.014 119.881 121.223 -0.548 0.000 1.990 181 L HA -0.211 4.127 4.340 -0.002 0.000 0.213 181 L C 2.578 179.418 176.870 -0.051 0.000 1.072 181 L CA 2.013 56.733 54.840 -0.200 0.000 0.755 181 L CB -0.382 41.673 42.059 -0.006 0.000 0.889 181 L HN 0.507 nan 8.230 nan 0.000 0.432 182 L N 0.304 121.507 121.223 -0.034 0.000 1.997 182 L HA -0.299 4.040 4.340 -0.002 0.000 0.216 182 L C 2.363 179.208 176.870 -0.042 0.000 1.074 182 L CA 2.036 56.878 54.840 0.003 0.000 0.763 182 L CB -0.674 41.410 42.059 0.041 0.000 0.890 182 L HN 0.309 nan 8.230 nan 0.000 0.434 183 E N -0.763 119.408 120.200 -0.047 0.000 2.150 183 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 183 E C 2.122 178.711 176.600 -0.018 0.000 0.985 183 E CA 1.096 57.473 56.400 -0.038 0.000 0.814 183 E CB -0.168 29.523 29.700 -0.014 0.000 0.752 183 E HN 0.534 nan 8.360 nan 0.000 0.466 184 K N 1.213 121.615 120.400 0.004 0.000 2.062 184 K HA -0.106 4.212 4.320 -0.002 0.000 0.205 184 K C 2.121 178.776 176.600 0.091 0.000 1.051 184 K CA 0.734 57.074 56.287 0.087 0.000 0.941 184 K CB 0.042 32.646 32.500 0.173 0.000 0.719 184 K HN 0.065 nan 8.250 nan 0.000 0.440 185 L N 0.977 122.242 121.223 0.070 0.000 2.093 185 L HA -0.133 4.205 4.340 -0.002 0.000 0.208 185 L C 2.276 179.119 176.870 -0.046 0.000 1.085 185 L CA 0.805 55.682 54.840 0.063 0.000 0.755 185 L CB -0.291 41.819 42.059 0.086 0.000 0.904 185 L HN 0.195 nan 8.230 nan 0.000 0.435 186 L N -0.166 120.916 121.223 -0.234 0.000 2.456 186 L HA -0.113 4.225 4.340 -0.002 0.000 0.224 186 L C 2.273 179.047 176.870 -0.161 0.000 1.148 186 L CA 0.949 55.467 54.840 -0.537 0.000 0.825 186 L CB -0.409 41.378 42.059 -0.452 0.000 0.937 186 L HN 0.387 nan 8.230 nan 0.000 0.450 187 S N -2.836 112.861 115.700 -0.005 0.000 2.631 187 S HA -0.012 4.457 4.470 -0.002 0.000 0.217 187 S C 0.593 175.273 174.600 0.134 0.000 0.958 187 S CA -0.438 57.807 58.200 0.074 0.000 0.920 187 S CB -0.261 62.983 63.200 0.074 0.000 0.776 187 S HN 0.228 nan 8.310 nan 0.000 0.517 188 D N 2.036 122.553 120.400 0.195 0.000 2.411 188 D HA 0.344 4.982 4.640 -0.002 0.000 0.225 188 D C 1.182 177.654 176.300 0.287 0.000 1.156 188 D CA -0.004 54.144 54.000 0.246 0.000 0.874 188 D CB 1.259 42.234 40.800 0.292 0.000 1.034 188 D HN 0.361 nan 8.370 nan 0.000 0.502 189 K N 2.811 123.328 120.400 0.194 0.000 2.360 189 K HA -0.216 4.102 4.320 -0.002 0.000 0.201 189 K C 1.688 178.329 176.600 0.069 0.000 1.046 189 K CA 1.763 58.136 56.287 0.143 0.000 0.940 189 K CB -0.943 31.625 32.500 0.113 0.000 0.748 189 K HN 0.682 nan 8.250 nan 0.000 0.465 190 H N -1.646 117.408 119.070 -0.027 0.000 2.457 190 H HA 0.001 4.555 4.556 -0.003 0.000 0.294 190 H C 1.326 176.360 175.328 -0.491 0.000 1.064 190 H CA 2.094 57.981 56.048 -0.268 0.000 1.330 190 H CB 0.084 29.584 29.762 -0.437 0.000 1.395 190 H HN 0.607 nan 8.280 nan 0.000 0.541 191 Y N -2.000 118.206 120.300 -0.158 0.000 2.558 191 Y HA 0.230 4.778 4.550 -0.002 0.000 0.273 191 Y C -0.248 175.131 175.900 -0.867 0.000 1.100 191 Y CA -0.256 57.556 58.100 -0.480 0.000 1.276 191 Y CB 0.641 38.817 38.460 -0.473 0.000 1.196 191 Y HN -0.018 nan 8.280 nan 0.000 0.527 192 F N 1.223 121.110 119.950 -0.106 0.000 2.500 192 F HA 0.458 4.984 4.527 -0.002 0.000 0.349 192 F C -2.636 173.163 175.800 -0.001 0.000 1.127 192 F CA -3.268 54.547 58.000 -0.307 0.000 0.998 192 F CB 1.119 39.768 39.000 -0.585 0.000 1.237 192 F HN -0.288 nan 8.300 nan 0.000 0.439 193 P HA 0.019 nan 4.420 nan 0.000 0.261 193 P C -2.006 175.458 177.300 0.272 0.000 1.183 193 P CA -0.696 62.528 63.100 0.208 0.000 0.761 193 P CB 0.458 32.263 31.700 0.174 0.000 0.785 194 P HA -0.179 nan 4.420 nan 0.000 0.221 194 P C 0.637 177.998 177.300 0.101 0.000 1.145 194 P CA 1.326 64.512 63.100 0.144 0.000 0.795 194 P CB -0.068 31.694 31.700 0.102 0.000 0.775 195 E N -0.923 119.322 120.200 0.075 0.000 2.478 195 E HA 0.024 4.372 4.350 -0.002 0.000 0.198 195 E C 0.540 177.125 176.600 -0.024 0.000 1.046 195 E CA 0.487 56.901 56.400 0.024 0.000 0.870 195 E CB -0.419 29.288 29.700 0.012 0.000 0.818 195 E HN 0.325 nan 8.360 nan 0.000 0.527 196 I N 1.023 121.570 120.570 -0.037 0.000 2.433 196 I HA 0.180 4.348 4.170 -0.002 0.000 0.292 196 I C -0.496 175.477 176.117 -0.238 0.000 1.001 196 I CA -1.071 60.081 61.300 -0.247 0.000 1.119 196 I CB 1.707 39.364 38.000 -0.572 0.000 1.289 196 I HN -0.168 nan 8.210 nan 0.000 0.438 197 D N 5.737 125.991 120.400 -0.243 0.000 2.411 197 D HA 0.172 4.811 4.640 -0.002 0.000 0.225 197 D C 0.455 176.618 176.300 -0.230 0.000 1.156 197 D CA -0.139 53.779 54.000 -0.137 0.000 0.874 197 D CB 0.562 41.302 40.800 -0.100 0.000 1.034 197 D HN 0.298 nan 8.370 nan 0.000 0.502 198 F N 1.122 121.016 119.950 -0.092 0.000 2.771 198 F HA -0.056 4.470 4.527 -0.003 0.000 0.299 198 F C 2.486 178.237 175.800 -0.082 0.000 1.177 198 F CA 0.713 58.677 58.000 -0.059 0.000 1.450 198 F CB 0.026 38.952 39.000 -0.124 0.000 1.114 198 F HN 0.360 nan 8.300 nan 0.000 0.587 199 T N -4.495 109.991 114.554 -0.113 0.000 3.107 199 T HA 0.031 4.380 4.350 -0.002 0.000 0.249 199 T C 0.622 175.137 174.700 -0.309 0.000 1.096 199 T CA 0.298 62.155 62.100 -0.405 0.000 1.012 199 T CB -0.116 68.220 68.868 -0.886 0.000 0.977 199 T HN 0.082 nan 8.240 nan 0.000 0.527 200 D N 1.375 121.674 120.400 -0.170 0.000 2.945 200 D HA 0.324 4.963 4.640 -0.002 0.000 0.366 200 D C -0.281 175.954 176.300 -0.108 0.000 1.352 200 D CA -0.481 53.447 54.000 -0.121 0.000 0.810 200 D CB 0.703 41.445 40.800 -0.098 0.000 1.170 200 D HN 0.386 nan 8.370 nan 0.000 0.461 201 V N -2.708 117.153 119.914 -0.088 0.000 3.130 201 V HA 0.981 5.099 4.120 -0.002 0.000 0.310 201 V C 0.712 176.781 176.094 -0.042 0.000 1.158 201 V CA -0.776 61.475 62.300 -0.081 0.000 1.029 201 V CB 1.270 33.020 31.823 -0.121 0.000 1.057 201 V HN 0.047 nan 8.190 nan 0.000 0.436 202 G N 0.257 109.024 108.800 -0.055 0.000 2.572 202 G HA2 0.334 4.292 3.960 -0.002 0.000 0.261 202 G HA3 0.334 4.292 3.960 -0.002 0.000 0.261 202 G C 0.188 175.063 174.900 -0.042 0.000 1.197 202 G CA 0.251 45.323 45.100 -0.047 0.000 0.870 202 G HN 1.418 nan 8.290 nan 0.000 0.548 203 Y N -0.583 119.698 120.300 -0.032 0.000 2.165 203 Y HA -0.166 4.382 4.550 -0.003 0.000 0.286 203 Y C 2.690 178.627 175.900 0.063 0.000 1.155 203 Y CA 2.029 60.096 58.100 -0.055 0.000 1.164 203 Y CB -0.986 37.498 38.460 0.041 0.000 0.978 203 Y HN 0.452 nan 8.280 nan 0.000 0.513 204 T N -0.290 113.852 114.554 -0.688 0.000 2.759 204 T HA -0.180 4.168 4.350 -0.002 0.000 0.269 204 T C 1.712 176.390 174.700 -0.036 0.000 1.042 204 T CA 2.300 64.209 62.100 -0.319 0.000 1.140 204 T CB -0.771 67.814 68.868 -0.471 0.000 0.864 204 T HN 0.652 nan 8.240 nan 0.000 0.455 205 T N 1.008 115.519 114.554 -0.072 0.000 2.777 205 T HA 0.027 4.375 4.350 -0.002 0.000 0.266 205 T C 1.374 176.118 174.700 0.074 0.000 1.040 205 T CA 1.135 63.225 62.100 -0.017 0.000 1.141 205 T CB -0.512 68.311 68.868 -0.076 0.000 0.868 205 T HN 0.470 nan 8.240 nan 0.000 0.444 206 F N 0.396 120.294 119.950 -0.087 0.000 2.126 206 F HA -0.093 4.433 4.527 -0.002 0.000 0.299 206 F C 1.780 177.560 175.800 -0.034 0.000 1.096 206 F CA 1.179 59.154 58.000 -0.042 0.000 1.255 206 F CB -0.388 38.399 39.000 -0.355 0.000 0.997 206 F HN 0.248 nan 8.300 nan 0.000 0.479 207 W N -0.021 121.525 121.300 0.409 0.000 2.409 207 W HA -0.108 4.550 4.660 -0.003 0.000 0.299 207 W C 2.928 179.528 176.519 0.135 0.000 1.203 207 W CA 1.025 58.528 57.345 0.264 0.000 1.298 207 W CB -0.825 28.779 29.460 0.240 0.000 1.127 207 W HN 0.105 nan 8.180 nan 0.000 0.528 208 S N -0.298 115.587 115.700 0.309 0.000 2.436 208 S HA -0.089 4.380 4.470 -0.002 0.000 0.228 208 S C 1.475 176.155 174.600 0.133 0.000 1.014 208 S CA 0.938 59.253 58.200 0.191 0.000 0.950 208 S CB -0.282 62.997 63.200 0.132 0.000 0.784 208 S HN 0.163 nan 8.310 nan 0.000 0.504 209 E N 1.973 122.254 120.200 0.135 0.000 2.385 209 E HA 0.116 4.464 4.350 -0.002 0.000 0.194 209 E C 1.002 177.697 176.600 0.158 0.000 1.013 209 E CA 0.466 56.949 56.400 0.138 0.000 0.866 209 E CB 0.214 29.981 29.700 0.112 0.000 0.832 209 E HN 0.748 nan 8.360 nan 0.000 0.500 210 S N 0.498 116.232 115.700 0.057 0.000 2.669 210 S HA 0.315 4.783 4.470 -0.002 0.000 0.270 210 S C 0.263 174.758 174.600 -0.176 0.000 1.225 210 S CA -0.897 57.148 58.200 -0.259 0.000 0.991 210 S CB 1.349 64.136 63.200 -0.688 0.000 0.987 210 S HN 0.048 nan 8.310 nan 0.000 0.552 211 L N 1.601 122.646 121.223 -0.296 0.000 2.525 211 L HA 0.142 4.481 4.340 -0.002 0.000 0.278 211 L C 1.820 178.697 176.870 0.011 0.000 1.218 211 L CA 0.485 55.231 54.840 -0.157 0.000 0.878 211 L CB -0.110 41.798 42.059 -0.252 0.000 1.127 211 L HN 1.021 nan 8.230 nan 0.000 0.492 212 E N 3.462 123.721 120.200 0.097 0.000 2.147 212 E HA -0.307 4.042 4.350 -0.002 0.000 0.199 212 E C 1.675 178.422 176.600 0.244 0.000 1.005 212 E CA 1.511 58.035 56.400 0.206 0.000 0.810 212 E CB 0.094 29.967 29.700 0.288 0.000 0.736 212 E HN 0.910 nan 8.360 nan 0.000 0.460 213 A N 0.367 123.324 122.820 0.229 0.000 1.978 213 A HA -0.153 4.165 4.320 -0.002 0.000 0.220 213 A C 2.361 180.115 177.584 0.283 0.000 1.170 213 A CA 1.481 53.679 52.037 0.268 0.000 0.636 213 A CB -0.517 18.654 19.000 0.285 0.000 0.810 213 A HN 0.247 nan 8.150 nan 0.000 0.448 214 V N 0.312 120.391 119.914 0.276 0.000 2.307 214 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 214 V C 2.369 178.801 176.094 0.563 0.000 1.045 214 V CA 2.424 64.963 62.300 0.398 0.000 1.024 214 V CB -0.680 31.294 31.823 0.252 0.000 0.651 214 V HN 0.737 nan 8.190 nan 0.000 0.449 215 D N 0.058 120.717 120.400 0.432 0.000 2.117 215 D HA -0.147 4.491 4.640 -0.002 0.000 0.198 215 D C 1.970 178.326 176.300 0.094 0.000 0.982 215 D CA 1.448 55.573 54.000 0.208 0.000 0.828 215 D CB -0.166 40.742 40.800 0.179 0.000 0.967 215 D HN 0.429 nan 8.370 nan 0.000 0.464 216 I N 0.378 121.053 120.570 0.175 0.000 2.226 216 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 216 I C 2.268 178.480 176.117 0.157 0.000 1.100 216 I CA 0.880 62.270 61.300 0.150 0.000 1.374 216 I CB -0.216 37.921 38.000 0.228 0.000 1.057 216 I HN 0.048 nan 8.210 nan 0.000 0.413 217 E N 0.182 120.507 120.200 0.209 0.000 2.072 217 E HA -0.214 4.135 4.350 -0.002 0.000 0.191 217 E C 2.114 178.778 176.600 0.108 0.000 0.985 217 E CA 1.423 57.916 56.400 0.155 0.000 0.801 217 E CB -0.349 29.433 29.700 0.138 0.000 0.750 217 E HN 0.594 nan 8.360 nan 0.000 0.452 218 H N 0.289 119.447 119.070 0.147 0.000 2.389 218 H HA 0.048 4.602 4.556 -0.003 0.000 0.299 218 H C 2.253 177.693 175.328 0.187 0.000 1.081 218 H CA 1.440 57.597 56.048 0.182 0.000 1.345 218 H CB 0.087 29.966 29.762 0.195 0.000 1.393 218 H HN -0.003 nan 8.280 nan 0.000 0.520 219 R N -0.022 120.549 120.500 0.118 0.000 2.081 219 R HA -0.053 4.286 4.340 -0.002 0.000 0.235 219 R C 2.493 178.851 176.300 0.097 0.000 1.131 219 R CA 1.005 57.122 56.100 0.030 0.000 0.960 219 R CB -0.207 30.037 30.300 -0.095 0.000 0.856 219 R HN 0.301 nan 8.270 nan 0.000 0.436 220 A N 1.137 124.007 122.820 0.082 0.000 1.902 220 A HA -0.104 4.214 4.320 -0.002 0.000 0.217 220 A C 2.335 179.992 177.584 0.121 0.000 1.181 220 A CA 1.687 53.758 52.037 0.057 0.000 0.623 220 A CB -0.620 18.419 19.000 0.066 0.000 0.818 220 A HN 0.399 nan 8.150 nan 0.000 0.443 221 A N -1.692 121.234 122.820 0.177 0.000 1.969 221 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 221 A C 2.061 179.814 177.584 0.281 0.000 1.169 221 A CA 1.211 53.369 52.037 0.200 0.000 0.635 221 A CB -0.723 18.360 19.000 0.139 0.000 0.810 221 A HN 0.837 nan 8.150 nan 0.000 0.445 222 W N 0.266 121.663 121.300 0.162 0.000 2.379 222 W HA -0.143 4.516 4.660 -0.003 0.000 0.307 222 W C 1.745 178.214 176.519 -0.084 0.000 1.200 222 W CA 1.713 59.054 57.345 -0.007 0.000 1.297 222 W CB -0.373 29.023 29.460 -0.108 0.000 1.140 222 W HN 0.367 nan 8.180 nan 0.000 0.507 223 L N 1.309 122.618 121.223 0.143 0.000 2.017 223 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 223 L C 2.364 179.191 176.870 -0.071 0.000 1.073 223 L CA 1.963 56.785 54.840 -0.032 0.000 0.745 223 L CB -1.245 40.749 42.059 -0.109 0.000 0.894 223 L HN -0.070 nan 8.230 nan 0.000 0.432 224 L N -0.602 120.627 121.223 0.009 0.000 2.201 224 L HA -0.106 4.233 4.340 -0.002 0.000 0.212 224 L C 2.615 179.493 176.870 0.013 0.000 1.105 224 L CA 0.828 55.705 54.840 0.062 0.000 0.775 224 L CB -0.855 41.291 42.059 0.146 0.000 0.913 224 L HN 0.390 nan 8.230 nan 0.000 0.440 225 A N 0.345 123.133 122.820 -0.053 0.000 1.898 225 A HA -0.236 4.083 4.320 -0.002 0.000 0.216 225 A C 2.321 179.803 177.584 -0.170 0.000 1.181 225 A CA 1.869 53.840 52.037 -0.110 0.000 0.620 225 A CB -0.333 18.541 19.000 -0.210 0.000 0.819 225 A HN 0.219 nan 8.150 nan 0.000 0.442 226 K N 0.192 120.434 120.400 -0.263 0.000 2.097 226 K HA -0.165 4.154 4.320 -0.002 0.000 0.205 226 K C 2.161 178.620 176.600 -0.236 0.000 1.050 226 K CA 2.004 58.090 56.287 -0.336 0.000 0.938 226 K CB -0.461 31.738 32.500 -0.502 0.000 0.718 226 K HN 0.597 nan 8.250 nan 0.000 0.442 227 Q N 0.338 120.069 119.800 -0.114 0.000 2.124 227 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 227 Q C 1.697 177.726 176.000 0.047 0.000 0.977 227 Q CA 1.773 57.580 55.803 0.006 0.000 0.850 227 Q CB -0.029 28.785 28.738 0.126 0.000 0.901 227 Q HN 0.480 nan 8.270 nan 0.000 0.429 228 E N -0.032 120.207 120.200 0.065 0.000 2.051 228 E HA -0.184 4.164 4.350 -0.002 0.000 0.192 228 E C 2.182 178.917 176.600 0.224 0.000 0.991 228 E CA 0.925 57.410 56.400 0.142 0.000 0.799 228 E CB 0.014 29.782 29.700 0.113 0.000 0.748 228 E HN 0.310 nan 8.360 nan 0.000 0.449 229 R N 0.606 121.162 120.500 0.092 0.000 2.096 229 R HA -0.090 4.248 4.340 -0.002 0.000 0.235 229 R C 2.085 178.520 176.300 0.225 0.000 1.127 229 R CA 1.082 57.240 56.100 0.097 0.000 0.968 229 R CB -0.118 30.141 30.300 -0.068 0.000 0.861 229 R HN 0.150 nan 8.270 nan 0.000 0.440 230 N N -0.140 118.615 118.700 0.091 0.000 2.084 230 N HA -0.064 4.675 4.740 -0.002 0.000 0.190 230 N C 1.077 176.821 175.510 0.389 0.000 1.030 230 N CA 1.468 54.596 53.050 0.131 0.000 0.849 230 N CB -0.317 38.015 38.487 -0.258 0.000 1.012 230 N HN 0.332 nan 8.380 nan 0.000 0.423 231 G N 0.172 109.043 108.800 0.117 0.000 2.796 231 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.571 231 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.571 231 G C -1.245 173.705 174.900 0.083 0.000 1.370 231 G CA -0.528 44.429 45.100 -0.237 0.000 0.856 231 G HN 0.202 nan 8.290 nan 0.000 0.538 232 F N 1.906 121.830 119.950 -0.042 0.000 2.427 232 F HA 0.623 5.148 4.527 -0.003 0.000 0.348 232 F C -1.963 173.885 175.800 0.080 0.000 1.125 232 F CA -2.795 55.272 58.000 0.111 0.000 0.989 232 F CB 1.951 41.076 39.000 0.207 0.000 1.165 232 F HN 0.236 nan 8.300 nan 0.000 0.442 233 P HA -0.045 nan 4.420 nan 0.000 0.261 233 P C -1.155 176.315 177.300 0.283 0.000 1.183 233 P CA 0.738 63.977 63.100 0.233 0.000 0.761 233 P CB 0.024 31.833 31.700 0.181 0.000 0.785 234 F N 3.223 123.103 119.950 -0.116 0.000 2.520 234 F HA 0.329 4.855 4.527 -0.003 0.000 0.322 234 F C -0.076 175.470 175.800 -0.423 0.000 1.103 234 F CA -1.051 56.709 58.000 -0.400 0.000 0.926 234 F CB 1.491 40.211 39.000 -0.467 0.000 1.154 234 F HN 0.094 nan 8.300 nan 0.000 0.453 235 D N 4.185 123.760 120.400 -1.375 0.000 2.522 235 D HA 0.145 4.783 4.640 -0.002 0.000 0.218 235 D C 1.018 176.706 176.300 -1.020 0.000 1.149 235 D CA 0.235 53.538 54.000 -1.161 0.000 0.981 235 D CB 0.763 40.756 40.800 -1.345 0.000 1.041 235 D HN 0.672 nan 8.370 nan 0.000 0.518 236 T N 0.815 115.013 114.554 -0.595 0.000 2.635 236 T HA -0.204 4.144 4.350 -0.002 0.000 0.267 236 T C 2.081 176.678 174.700 -0.171 0.000 1.040 236 T CA 1.289 63.248 62.100 -0.234 0.000 1.156 236 T CB 0.066 68.939 68.868 0.009 0.000 0.863 236 T HN 0.237 nan 8.240 nan 0.000 0.430 237 K N 1.147 121.455 120.400 -0.154 0.000 2.074 237 K HA -0.011 4.307 4.320 -0.002 0.000 0.209 237 K C 2.773 179.314 176.600 -0.097 0.000 1.048 237 K CA 1.086 57.318 56.287 -0.091 0.000 0.926 237 K CB -1.207 31.247 32.500 -0.078 0.000 0.713 237 K HN 0.565 nan 8.250 nan 0.000 0.444 238 A N 0.499 123.213 122.820 -0.177 0.000 1.972 238 A HA -0.054 4.265 4.320 -0.002 0.000 0.219 238 A C 2.085 179.620 177.584 -0.081 0.000 1.169 238 A CA 1.475 53.431 52.037 -0.134 0.000 0.635 238 A CB -0.375 18.508 19.000 -0.195 0.000 0.810 238 A HN 0.337 nan 8.150 nan 0.000 0.446 239 I N -0.204 120.297 120.570 -0.115 0.000 2.716 239 I HA -0.072 4.096 4.170 -0.002 0.000 0.259 239 I C 2.040 178.225 176.117 0.113 0.000 1.172 239 I CA 0.875 62.201 61.300 0.044 0.000 1.478 239 I CB -1.399 36.696 38.000 0.157 0.000 1.104 239 I HN 0.445 nan 8.210 nan 0.000 0.439 240 E N 0.820 121.071 120.200 0.084 0.000 2.150 240 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 240 E C 1.800 178.475 176.600 0.124 0.000 0.985 240 E CA 0.929 57.415 56.400 0.142 0.000 0.814 240 E CB 0.063 29.820 29.700 0.096 0.000 0.752 240 E HN 0.560 nan 8.360 nan 0.000 0.466 241 E N 0.476 120.713 120.200 0.061 0.000 2.158 241 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 241 E C 2.040 178.668 176.600 0.046 0.000 0.982 241 E CA 0.282 56.704 56.400 0.037 0.000 0.823 241 E CB 0.040 29.750 29.700 0.017 0.000 0.766 241 E HN 0.085 nan 8.360 nan 0.000 0.468 242 L N 0.635 121.899 121.223 0.069 0.000 2.093 242 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 242 L C 2.234 179.142 176.870 0.063 0.000 1.085 242 L CA 1.560 56.437 54.840 0.062 0.000 0.755 242 L CB -0.555 41.554 42.059 0.084 0.000 0.904 242 L HN 0.103 nan 8.230 nan 0.000 0.435 243 Y N -0.478 119.796 120.300 -0.044 0.000 2.224 243 Y HA -0.188 4.360 4.550 -0.002 0.000 0.289 243 Y C 2.309 178.172 175.900 -0.062 0.000 1.146 243 Y CA 1.771 59.832 58.100 -0.065 0.000 1.182 243 Y CB -0.722 37.717 38.460 -0.035 0.000 0.983 243 Y HN 0.044 nan 8.280 nan 0.000 0.524 244 V N 0.574 120.402 119.914 -0.143 0.000 2.358 244 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 244 V C 2.423 178.427 176.094 -0.149 0.000 1.047 244 V CA 2.186 64.351 62.300 -0.225 0.000 1.035 244 V CB -0.652 31.102 31.823 -0.116 0.000 0.658 244 V HN 0.442 nan 8.190 nan 0.000 0.452 245 E N 0.157 120.313 120.200 -0.073 0.000 2.051 245 E HA -0.213 4.135 4.350 -0.002 0.000 0.192 245 E C 2.217 178.774 176.600 -0.071 0.000 0.991 245 E CA 1.440 57.816 56.400 -0.040 0.000 0.799 245 E CB -0.116 29.593 29.700 0.015 0.000 0.748 245 E HN 0.574 nan 8.360 nan 0.000 0.449 246 L N 0.317 121.466 121.223 -0.124 0.000 2.093 246 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 246 L C 2.681 179.470 176.870 -0.134 0.000 1.085 246 L CA 0.877 55.614 54.840 -0.171 0.000 0.755 246 L CB -0.416 41.509 42.059 -0.223 0.000 0.904 246 L HN 0.197 nan 8.230 nan 0.000 0.435 247 A N 0.143 122.860 122.820 -0.171 0.000 1.933 247 A HA -0.129 4.189 4.320 -0.002 0.000 0.218 247 A C 2.508 180.017 177.584 -0.124 0.000 1.175 247 A CA 1.689 53.607 52.037 -0.197 0.000 0.628 247 A CB -0.557 18.198 19.000 -0.409 0.000 0.814 247 A HN 0.391 nan 8.150 nan 0.000 0.444 248 A N -0.532 122.226 122.820 -0.104 0.000 1.929 248 A HA -0.030 4.288 4.320 -0.002 0.000 0.216 248 A C 2.156 179.729 177.584 -0.018 0.000 1.176 248 A CA 1.783 53.788 52.037 -0.054 0.000 0.628 248 A CB -0.343 18.630 19.000 -0.044 0.000 0.816 248 A HN 0.409 nan 8.150 nan 0.000 0.444 249 R N 0.290 120.779 120.500 -0.018 0.000 2.115 249 R HA -0.015 4.323 4.340 -0.002 0.000 0.226 249 R C 2.172 178.485 176.300 0.021 0.000 1.100 249 R CA 1.720 57.830 56.100 0.016 0.000 0.980 249 R CB -0.614 29.706 30.300 0.032 0.000 0.875 249 R HN 0.556 nan 8.270 nan 0.000 0.445 250 R N -0.437 120.044 120.500 -0.032 0.000 2.073 250 R HA -0.042 4.296 4.340 -0.002 0.000 0.234 250 R C 1.942 178.305 176.300 0.105 0.000 1.134 250 R CA 1.912 57.986 56.100 -0.043 0.000 0.952 250 R CB -0.310 29.898 30.300 -0.154 0.000 0.850 250 R HN 0.199 nan 8.270 nan 0.000 0.433 251 S N 0.640 116.374 115.700 0.056 0.000 2.353 251 S HA -0.182 4.286 4.470 -0.002 0.000 0.222 251 S C 1.688 176.341 174.600 0.089 0.000 1.035 251 S CA 1.627 59.870 58.200 0.071 0.000 1.025 251 S CB -0.334 62.881 63.200 0.024 0.000 0.902 251 S HN 0.376 nan 8.310 nan 0.000 0.440 252 E N 1.388 121.631 120.200 0.071 0.000 2.118 252 E HA -0.065 4.283 4.350 -0.002 0.000 0.195 252 E C 1.842 178.504 176.600 0.104 0.000 0.992 252 E CA 1.065 57.508 56.400 0.071 0.000 0.804 252 E CB -0.431 29.301 29.700 0.054 0.000 0.741 252 E HN 0.485 nan 8.360 nan 0.000 0.458 253 L N -0.272 121.043 121.223 0.153 0.000 2.141 253 L HA -0.113 4.226 4.340 -0.002 0.000 0.209 253 L C 2.316 179.313 176.870 0.210 0.000 1.094 253 L CA 0.453 55.419 54.840 0.209 0.000 0.763 253 L CB -0.358 41.895 42.059 0.324 0.000 0.908 253 L HN 0.229 nan 8.230 nan 0.000 0.437 254 L N 0.005 121.361 121.223 0.222 0.000 2.027 254 L HA -0.165 4.174 4.340 -0.002 0.000 0.206 254 L C 2.716 179.658 176.870 0.120 0.000 1.074 254 L CA 1.610 56.544 54.840 0.156 0.000 0.745 254 L CB -0.570 41.593 42.059 0.173 0.000 0.898 254 L HN 0.101 nan 8.230 nan 0.000 0.433 255 R N -0.309 120.251 120.500 0.099 0.000 2.080 255 R HA -0.206 4.133 4.340 -0.002 0.000 0.236 255 R C 2.349 178.687 176.300 0.063 0.000 1.137 255 R CA 2.002 58.144 56.100 0.071 0.000 0.943 255 R CB -0.187 30.145 30.300 0.054 0.000 0.846 255 R HN 0.336 nan 8.270 nan 0.000 0.431 256 K N 0.100 120.539 120.400 0.065 0.000 2.147 256 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 256 K C 2.108 178.728 176.600 0.034 0.000 1.049 256 K CA 1.291 57.602 56.287 0.040 0.000 0.936 256 K CB -0.043 32.485 32.500 0.046 0.000 0.722 256 K HN 0.257 nan 8.250 nan 0.000 0.446 257 L N 0.258 121.542 121.223 0.102 0.000 2.162 257 L HA -0.094 4.245 4.340 -0.002 0.000 0.205 257 L C 2.408 179.377 176.870 0.166 0.000 1.086 257 L CA 1.193 56.133 54.840 0.166 0.000 0.778 257 L CB -0.506 41.752 42.059 0.332 0.000 0.928 257 L HN 0.269 nan 8.230 nan 0.000 0.446 258 T N -3.429 111.238 114.554 0.188 0.000 3.113 258 T HA -0.033 4.315 4.350 -0.002 0.000 0.263 258 T C 1.707 176.452 174.700 0.074 0.000 1.143 258 T CA 1.091 63.299 62.100 0.179 0.000 1.090 258 T CB -0.249 68.710 68.868 0.153 0.000 0.922 258 T HN 0.455 nan 8.240 nan 0.000 0.521 259 E N 1.471 121.681 120.200 0.016 0.000 2.102 259 E HA 0.022 4.371 4.350 -0.002 0.000 0.190 259 E C 2.216 178.751 176.600 -0.108 0.000 0.971 259 E CA 1.210 57.594 56.400 -0.027 0.000 0.821 259 E CB -1.416 28.268 29.700 -0.027 0.000 0.777 259 E HN 0.628 nan 8.360 nan 0.000 0.460 260 T N 0.046 114.470 114.554 -0.217 0.000 2.812 260 T HA 0.126 4.475 4.350 -0.002 0.000 0.264 260 T C -0.090 174.235 174.700 -0.625 0.000 1.042 260 T CA 0.751 62.562 62.100 -0.481 0.000 1.140 260 T CB -0.215 68.219 68.868 -0.723 0.000 0.870 260 T HN 0.306 nan 8.240 nan 0.000 0.445 261 F N 1.781 121.587 119.950 -0.239 0.000 2.311 261 F HA 0.575 5.100 4.527 -0.003 0.000 0.371 261 F C 0.979 176.726 175.800 -0.088 0.000 1.083 261 F CA -1.674 56.141 58.000 -0.308 0.000 1.113 261 F CB 0.416 38.886 39.000 -0.884 0.000 1.349 261 F HN 0.010 nan 8.300 nan 0.000 0.470 262 G N 1.231 110.121 108.800 0.150 0.000 2.636 262 G HA2 0.365 4.324 3.960 -0.002 0.000 0.246 262 G HA3 0.365 4.324 3.960 -0.002 0.000 0.246 262 G C 0.065 175.155 174.900 0.318 0.000 1.216 262 G CA -0.553 44.658 45.100 0.186 0.000 0.854 262 G HN 0.642 nan 8.290 nan 0.000 0.572 263 S N -0.626 115.204 115.700 0.216 0.000 2.600 263 S HA 0.637 5.106 4.470 -0.002 0.000 0.265 263 S C -0.377 174.386 174.600 0.270 0.000 1.325 263 S CA -0.060 58.176 58.200 0.061 0.000 1.002 263 S CB 0.743 63.799 63.200 -0.241 0.000 0.921 263 S HN 1.076 nan 8.310 nan 0.000 0.554 264 W N -1.137 120.156 121.300 -0.010 0.000 3.098 264 W HA 0.761 5.420 4.660 -0.002 0.000 0.367 264 W C -2.218 174.280 176.519 -0.035 0.000 1.163 264 W CA -1.542 55.835 57.345 0.053 0.000 1.113 264 W CB 0.384 29.872 29.460 0.045 0.000 1.501 264 W HN 0.545 nan 8.180 nan 0.000 0.598 265 Y N 1.499 122.002 120.300 0.338 0.000 2.446 265 Y HA 0.541 5.089 4.550 -0.002 0.000 0.338 265 Y C 0.232 176.306 175.900 0.289 0.000 1.055 265 Y CA -0.819 57.402 58.100 0.202 0.000 1.101 265 Y CB 2.258 40.807 38.460 0.150 0.000 1.221 265 Y HN 0.330 nan 8.280 nan 0.000 0.460 266 Q N 3.763 123.755 119.800 0.320 0.000 2.389 266 Q HA 0.377 4.715 4.340 -0.002 0.000 0.277 266 Q C -2.812 173.308 176.000 0.200 0.000 1.082 266 Q CA -2.470 53.494 55.803 0.268 0.000 0.810 266 Q CB 2.940 31.823 28.738 0.243 0.000 1.374 266 Q HN 0.315 nan 8.270 nan 0.000 0.422 267 P HA 0.101 nan 4.420 nan 0.000 0.271 267 P C -1.015 176.346 177.300 0.101 0.000 1.216 267 P CA -0.057 63.114 63.100 0.118 0.000 0.771 267 P CB 0.786 32.539 31.700 0.089 0.000 0.864 268 K N 1.773 122.227 120.400 0.090 0.000 2.570 268 K HA 0.504 4.822 4.320 -0.002 0.000 0.256 268 K C 0.149 176.784 176.600 0.059 0.000 0.939 268 K CA 0.194 56.525 56.287 0.073 0.000 0.833 268 K CB 0.563 33.111 32.500 0.080 0.000 1.318 268 K HN 0.585 nan 8.250 nan 0.000 0.433 269 G N 1.561 110.384 108.800 0.039 0.000 2.141 269 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.242 269 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.242 269 G C 0.391 175.286 174.900 -0.008 0.000 0.982 269 G CA -0.052 45.063 45.100 0.024 0.000 0.662 269 G HN 1.003 nan 8.290 nan 0.000 0.527 270 G N -0.475 108.318 108.800 -0.011 0.000 2.415 270 G HA2 0.603 4.561 3.960 -0.002 0.000 0.269 270 G HA3 0.603 4.561 3.960 -0.002 0.000 0.269 270 G C 0.944 175.828 174.900 -0.026 0.000 1.209 270 G CA 0.997 46.072 45.100 -0.043 0.000 0.835 270 G HN 1.077 nan 8.290 nan 0.000 0.534 271 T N -0.502 114.026 114.554 -0.043 0.000 3.151 271 T HA 0.193 4.542 4.350 -0.002 0.000 0.239 271 T C 0.688 175.380 174.700 -0.013 0.000 0.979 271 T CA 0.005 62.090 62.100 -0.024 0.000 1.194 271 T CB -0.098 68.751 68.868 -0.032 0.000 0.982 271 T HN 0.513 nan 8.240 nan 0.000 0.428 272 E N 1.803 121.989 120.200 -0.023 0.000 2.373 272 E HA 0.383 4.731 4.350 -0.002 0.000 0.267 272 E C -0.469 176.149 176.600 0.029 0.000 1.032 272 E CA -0.484 55.913 56.400 -0.005 0.000 0.889 272 E CB 0.692 30.382 29.700 -0.016 0.000 0.984 272 E HN 0.386 nan 8.360 nan 0.000 0.425 273 M N 3.419 123.040 119.600 0.036 0.000 2.217 273 M HA 0.179 4.658 4.480 -0.002 0.000 0.354 273 M C -0.977 175.380 176.300 0.095 0.000 1.225 273 M CA -0.185 55.157 55.300 0.071 0.000 1.137 273 M CB 0.338 32.965 32.600 0.045 0.000 1.576 273 M HN 0.478 nan 8.290 nan 0.000 0.461 274 F N 5.639 125.586 119.950 -0.004 0.000 2.467 274 F HA 0.438 4.963 4.527 -0.002 0.000 0.362 274 F C -0.926 174.852 175.800 -0.037 0.000 1.090 274 F CA -0.476 57.498 58.000 -0.044 0.000 1.202 274 F CB 0.272 39.222 39.000 -0.084 0.000 1.113 274 F HN 0.617 nan 8.300 nan 0.000 0.541 275 C N 5.848 124.722 119.300 -0.710 0.000 2.456 275 C HA 0.273 4.732 4.460 -0.002 0.000 0.325 275 C C -0.034 174.541 174.990 -0.691 0.000 1.217 275 C CA -0.913 57.809 59.018 -0.494 0.000 1.687 275 C CB 0.686 28.271 27.740 -0.258 0.000 2.270 275 C HN 0.879 nan 8.230 nan 0.000 0.499 276 H N 2.953 121.753 119.070 -0.451 0.000 3.107 276 H HA 0.049 4.604 4.556 -0.002 0.000 0.301 276 H C -1.575 173.592 175.328 -0.268 0.000 0.981 276 H CA -0.823 55.029 56.048 -0.328 0.000 1.443 276 H CB 0.872 30.553 29.762 -0.135 0.000 1.479 276 H HN 0.425 nan 8.280 nan 0.000 0.564 277 P HA -0.142 nan 4.420 nan 0.000 0.222 277 P C 1.242 178.550 177.300 0.015 0.000 1.147 277 P CA 1.138 64.256 63.100 0.030 0.000 0.790 277 P CB 0.174 31.905 31.700 0.052 0.000 0.780 278 R N -1.236 119.260 120.500 -0.007 0.000 2.048 278 R HA 0.020 4.359 4.340 -0.002 0.000 0.221 278 R C 1.929 178.031 176.300 -0.331 0.000 1.174 278 R CA 1.591 57.558 56.100 -0.222 0.000 0.971 278 R CB -0.761 29.364 30.300 -0.291 0.000 0.863 278 R HN -0.033 nan 8.270 nan 0.000 0.439 279 T N -0.954 113.227 114.554 -0.621 0.000 2.770 279 T HA 0.064 4.413 4.350 -0.002 0.000 0.263 279 T C 1.122 175.707 174.700 -0.192 0.000 1.039 279 T CA 1.512 63.396 62.100 -0.360 0.000 1.142 279 T CB -0.142 68.507 68.868 -0.367 0.000 0.868 279 T HN 0.674 nan 8.240 nan 0.000 0.435 280 G N 1.427 110.132 108.800 -0.158 0.000 2.179 280 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.220 280 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.220 280 G C 0.193 175.049 174.900 -0.074 0.000 0.990 280 G CA 0.179 45.218 45.100 -0.103 0.000 0.646 280 G HN 0.635 nan 8.290 nan 0.000 0.517 281 K N 1.591 121.962 120.400 -0.048 0.000 2.436 281 K HA 0.345 4.664 4.320 -0.002 0.000 0.282 281 K C -2.295 174.305 176.600 0.001 0.000 1.044 281 K CA -1.133 55.151 56.287 -0.006 0.000 1.028 281 K CB 0.462 32.981 32.500 0.032 0.000 0.919 281 K HN 0.065 nan 8.250 nan 0.000 0.474 282 P HA -0.012 nan 4.420 nan 0.000 0.268 282 P C -0.965 176.374 177.300 0.065 0.000 1.204 282 P CA 0.202 63.307 63.100 0.008 0.000 0.768 282 P CB 0.458 32.166 31.700 0.014 0.000 0.842 283 L N 6.439 127.728 121.223 0.110 0.000 2.506 283 L HA 0.277 4.616 4.340 -0.002 0.000 0.247 283 L C -1.609 175.410 176.870 0.249 0.000 1.141 283 L CA -1.609 53.368 54.840 0.228 0.000 0.973 283 L CB 1.352 43.640 42.059 0.382 0.000 1.319 283 L HN 0.252 nan 8.230 nan 0.000 0.455 284 P HA -0.219 nan 4.420 nan 0.000 0.218 284 P C 1.657 179.026 177.300 0.115 0.000 1.146 284 P CA 1.334 64.505 63.100 0.119 0.000 0.813 284 P CB 0.265 32.010 31.700 0.076 0.000 0.778 285 K N -1.745 118.721 120.400 0.111 0.000 2.296 285 K HA -0.081 4.238 4.320 -0.002 0.000 0.200 285 K C 0.775 177.376 176.600 0.002 0.000 1.048 285 K CA 0.877 57.185 56.287 0.034 0.000 0.966 285 K CB -1.511 30.980 32.500 -0.016 0.000 0.754 285 K HN 0.164 nan 8.250 nan 0.000 0.466 286 Y N 0.631 120.966 120.300 0.059 0.000 2.300 286 Y HA 0.296 4.844 4.550 -0.002 0.000 0.328 286 Y C -1.897 174.015 175.900 0.019 0.000 1.270 286 Y CA -2.349 55.767 58.100 0.027 0.000 1.352 286 Y CB 1.012 39.511 38.460 0.066 0.000 1.286 286 Y HN 0.040 nan 8.280 nan 0.000 0.536 287 P HA 0.099 nan 4.420 nan 0.000 0.272 287 P C -0.667 176.690 177.300 0.094 0.000 1.230 287 P CA -0.320 62.837 63.100 0.094 0.000 0.788 287 P CB 0.583 32.320 31.700 0.062 0.000 0.949 288 R N 1.575 122.114 120.500 0.065 0.000 2.707 288 R HA 0.411 4.750 4.340 -0.002 0.000 0.270 288 R C 0.609 176.908 176.300 -0.000 0.000 1.083 288 R CA -0.179 55.950 56.100 0.049 0.000 1.182 288 R CB -0.310 30.005 30.300 0.025 0.000 1.084 288 R HN 0.583 nan 8.270 nan 0.000 0.528 289 I N -3.433 117.127 120.570 -0.017 0.000 3.294 289 I HA 0.580 4.748 4.170 -0.002 0.000 0.311 289 I C -0.770 175.221 176.117 -0.211 0.000 1.111 289 I CA -1.135 60.096 61.300 -0.115 0.000 0.976 289 I CB 2.329 40.324 38.000 -0.008 0.000 1.260 289 I HN -0.000 nan 8.210 nan 0.000 0.474 290 K N 0.622 120.768 120.400 -0.424 0.000 2.507 290 K HA 0.524 4.842 4.320 -0.002 0.000 0.251 290 K C -1.067 175.339 176.600 -0.323 0.000 0.943 290 K CA -0.673 55.358 56.287 -0.428 0.000 0.794 290 K CB 1.935 34.054 32.500 -0.634 0.000 1.188 290 K HN 0.776 nan 8.250 nan 0.000 0.428 291 T N 5.260 119.738 114.554 -0.128 0.000 2.738 291 T HA 0.298 4.647 4.350 -0.002 0.000 0.298 291 T C -2.142 172.549 174.700 -0.015 0.000 0.962 291 T CA -1.397 60.689 62.100 -0.024 0.000 0.972 291 T CB 0.664 69.527 68.868 -0.008 0.000 0.928 291 T HN 0.424 nan 8.240 nan 0.000 0.474 292 P HA 0.137 nan 4.420 nan 0.000 0.260 292 P C 0.864 178.167 177.300 0.004 0.000 1.185 292 P CA 0.021 63.107 63.100 -0.024 0.000 0.763 292 P CB 0.601 32.316 31.700 0.025 0.000 0.776 293 K N 3.294 123.687 120.400 -0.013 0.000 2.026 293 K HA 0.034 4.353 4.320 -0.002 0.000 0.208 293 K C 1.415 178.028 176.600 0.021 0.000 1.048 293 K CA 2.170 58.459 56.287 0.003 0.000 0.929 293 K CB -1.230 31.269 32.500 -0.002 0.000 0.713 293 K HN 0.591 nan 8.250 nan 0.000 0.439 294 V N -2.367 117.567 119.914 0.035 0.000 3.417 294 V HA 0.791 4.910 4.120 -0.002 0.000 0.297 294 V C 0.987 177.125 176.094 0.074 0.000 1.271 294 V CA -0.423 61.905 62.300 0.047 0.000 1.012 294 V CB 1.010 32.860 31.823 0.045 0.000 1.241 294 V HN 1.492 nan 8.190 nan 0.000 0.477 295 G N -2.062 106.780 108.800 0.070 0.000 2.697 295 G HA2 0.607 4.565 3.960 -0.002 0.000 0.686 295 G HA3 0.607 4.565 3.960 -0.002 0.000 0.686 295 G C -0.247 174.686 174.900 0.055 0.000 1.179 295 G CA -0.037 45.109 45.100 0.078 0.000 0.765 295 G HN 2.793 nan 8.290 nan 0.000 0.649 296 G N -1.606 107.218 108.800 0.040 0.000 2.623 296 G HA2 0.962 4.920 3.960 -0.002 0.000 0.290 296 G HA3 0.962 4.920 3.960 -0.002 0.000 0.290 296 G C 1.079 175.989 174.900 0.016 0.000 1.437 296 G CA 0.697 45.814 45.100 0.028 0.000 0.798 296 G HN 2.182 nan 8.290 nan 0.000 0.488 297 I N -0.754 119.823 120.570 0.012 0.000 2.054 297 I HA 0.480 4.648 4.170 -0.002 0.000 0.231 297 I C 1.841 177.959 176.117 0.001 0.000 1.052 297 I CA 2.387 63.689 61.300 0.003 0.000 1.320 297 I CB -1.312 36.690 38.000 0.003 0.000 1.063 297 I HN 1.451 nan 8.210 nan 0.000 0.393 314 E N 0.902 121.101 120.200 -0.000 0.000 2.265 314 E HA 0.554 4.903 4.350 -0.002 0.000 0.272 314 E C 0.400 176.999 176.600 -0.002 0.000 1.067 314 E CA 0.416 56.815 56.400 -0.001 0.000 0.900 314 E CB 0.166 29.865 29.700 -0.001 0.000 1.017 314 E HN 2.045 nan 8.360 nan 0.000 0.431 315 L N 1.999 123.219 121.223 -0.004 0.000 2.554 315 L HA 0.328 4.667 4.340 -0.002 0.000 0.293 315 L C 0.695 177.562 176.870 -0.006 0.000 1.252 315 L CA 0.632 55.468 54.840 -0.006 0.000 0.862 315 L CB 0.332 42.385 42.059 -0.009 0.000 1.113 315 L HN 0.842 nan 8.230 nan 0.000 0.510 316 D N 2.161 122.558 120.400 -0.006 0.000 2.380 316 D HA 0.499 5.137 4.640 -0.002 0.000 0.230 316 D C 1.429 177.719 176.300 -0.015 0.000 1.154 316 D CA 0.415 54.412 54.000 -0.005 0.000 0.859 316 D CB 1.217 42.018 40.800 0.002 0.000 1.045 316 D HN 0.908 nan 8.370 nan 0.000 0.495 317 T N 2.244 116.787 114.554 -0.018 0.000 3.025 317 T HA -0.017 4.331 4.350 -0.002 0.000 0.270 317 T C 1.306 175.979 174.700 -0.046 0.000 1.126 317 T CA 1.376 63.458 62.100 -0.030 0.000 1.105 317 T CB -0.456 68.397 68.868 -0.026 0.000 0.884 317 T HN 0.552 nan 8.240 nan 0.000 0.522 318 R N 2.259 122.740 120.500 -0.032 0.000 2.585 318 R HA 0.311 4.649 4.340 -0.002 0.000 0.275 318 R C 1.139 177.385 176.300 -0.091 0.000 1.018 318 R CA 0.526 56.602 56.100 -0.041 0.000 1.072 318 R CB -0.597 29.711 30.300 0.014 0.000 0.953 318 R HN 0.858 nan 8.270 nan 0.000 0.419 319 E N 0.689 120.764 120.200 -0.208 0.000 2.318 319 E HA -0.029 4.319 4.350 -0.002 0.000 0.193 319 E C -0.518 175.898 176.600 -0.307 0.000 0.998 319 E CA 0.229 56.445 56.400 -0.306 0.000 0.859 319 E CB 0.062 29.483 29.700 -0.465 0.000 0.812 319 E HN 0.697 nan 8.360 nan 0.000 0.492 320 Y N 0.898 121.156 120.300 -0.070 0.000 2.316 320 Y HA 0.385 4.933 4.550 -0.002 0.000 0.324 320 Y C 0.157 176.047 175.900 -0.016 0.000 1.267 320 Y CA -0.956 57.109 58.100 -0.059 0.000 1.311 320 Y CB 1.566 40.007 38.460 -0.032 0.000 1.267 320 Y HN -0.236 nan 8.280 nan 0.000 0.516 321 V N 1.814 121.848 119.914 0.200 0.000 2.569 321 V HA 0.532 4.651 4.120 -0.002 0.000 0.301 321 V C -0.319 175.840 176.094 0.108 0.000 1.044 321 V CA -1.674 60.696 62.300 0.116 0.000 0.874 321 V CB 1.300 33.169 31.823 0.076 0.000 1.002 321 V HN 0.959 nan 8.190 nan 0.000 0.424 322 A N 3.467 126.336 122.820 0.081 0.000 2.580 322 A HA 0.454 4.773 4.320 -0.002 0.000 0.244 322 A C 1.649 179.267 177.584 0.056 0.000 1.045 322 A CA 1.300 53.373 52.037 0.060 0.000 0.761 322 A CB -0.542 18.484 19.000 0.043 0.000 0.962 322 A HN 2.378 nan 8.150 nan 0.000 0.512 323 G N 1.447 110.279 108.800 0.053 0.000 2.336 323 G HA2 0.095 4.054 3.960 -0.002 0.000 0.233 323 G HA3 0.095 4.054 3.960 -0.002 0.000 0.233 323 G C 0.708 175.648 174.900 0.068 0.000 1.053 323 G CA 0.456 45.584 45.100 0.047 0.000 0.625 323 G HN 2.357 nan 8.290 nan 0.000 0.511 324 A N 3.163 126.038 122.820 0.092 0.000 2.437 324 A HA 0.651 4.970 4.320 -0.002 0.000 0.303 324 A C -1.090 176.600 177.584 0.177 0.000 1.324 324 A CA -0.416 51.692 52.037 0.118 0.000 0.983 324 A CB 0.217 19.284 19.000 0.111 0.000 1.142 324 A HN 0.402 nan 8.150 nan 0.000 0.541 325 P HA 0.418 nan 4.420 nan 0.000 0.274 325 P C -1.133 176.328 177.300 0.268 0.000 1.237 325 P CA 0.198 63.404 63.100 0.178 0.000 0.793 325 P CB 0.661 32.447 31.700 0.144 0.000 0.977 326 Y N -3.204 117.132 120.300 0.059 0.000 2.624 326 Y HA 0.556 5.104 4.550 -0.002 0.000 0.334 326 Y C -1.199 174.721 175.900 0.033 0.000 1.155 326 Y CA -1.071 57.059 58.100 0.049 0.000 1.046 326 Y CB 0.323 38.839 38.460 0.094 0.000 1.316 326 Y HN 0.137 nan 8.280 nan 0.000 0.457 327 T N 4.442 119.060 114.554 0.107 0.000 2.753 327 T HA 0.428 4.776 4.350 -0.002 0.000 0.297 327 T C -2.750 172.022 174.700 0.120 0.000 0.981 327 T CA -1.263 60.840 62.100 0.006 0.000 0.956 327 T CB 0.766 69.642 68.868 0.012 0.000 0.936 327 T HN 0.365 nan 8.240 nan 0.000 0.463 328 P HA 0.283 nan 4.420 nan 0.000 0.267 328 P C -0.682 176.706 177.300 0.147 0.000 1.205 328 P CA -0.352 62.839 63.100 0.151 0.000 0.765 328 P CB 0.563 32.288 31.700 0.043 0.000 0.828 329 V N 0.207 120.235 119.914 0.190 0.000 3.159 329 V HA 0.768 4.887 4.120 -0.002 0.000 0.308 329 V C -0.845 175.390 176.094 0.235 0.000 1.190 329 V CA -1.146 61.278 62.300 0.208 0.000 1.037 329 V CB 2.409 34.378 31.823 0.243 0.000 1.060 329 V HN 0.612 nan 8.190 nan 0.000 0.437 330 E N 1.098 121.431 120.200 0.221 0.000 2.312 330 E HA 0.494 4.843 4.350 -0.002 0.000 0.267 330 E C -1.252 175.380 176.600 0.054 0.000 0.894 330 E CA -0.831 55.656 56.400 0.145 0.000 0.773 330 E CB 2.328 32.064 29.700 0.059 0.000 1.241 330 E HN 0.957 nan 8.360 nan 0.000 0.432 331 H N 1.648 120.580 119.070 -0.230 0.000 2.562 331 H HA 0.387 4.942 4.556 -0.002 0.000 0.314 331 H C -1.269 173.762 175.328 -0.495 0.000 1.079 331 H CA -0.945 54.730 56.048 -0.622 0.000 1.349 331 H CB 1.708 31.144 29.762 -0.542 0.000 1.432 331 H HN 0.327 nan 8.280 nan 0.000 0.479 332 V N 6.797 126.186 119.914 -0.875 0.000 2.540 332 V HA 0.325 4.443 4.120 -0.002 0.000 0.302 332 V C -0.948 174.453 176.094 -1.155 0.000 1.035 332 V CA -0.535 61.214 62.300 -0.918 0.000 0.873 332 V CB 1.509 32.797 31.823 -0.891 0.000 0.992 332 V HN 0.532 nan 8.190 nan 0.000 0.428 333 V N 6.983 126.467 119.914 -0.717 0.000 2.686 333 V HA 0.329 4.448 4.120 -0.002 0.000 0.295 333 V C 0.182 176.139 176.094 -0.227 0.000 1.057 333 V CA -0.522 61.501 62.300 -0.461 0.000 1.012 333 V CB 1.381 33.045 31.823 -0.265 0.000 1.006 333 V HN 0.848 nan 8.190 nan 0.000 0.477 334 F N 4.742 124.622 119.950 -0.117 0.000 2.602 334 F HA 0.166 4.691 4.527 -0.003 0.000 0.385 334 F C 0.402 176.307 175.800 0.175 0.000 1.063 334 F CA 0.139 58.254 58.000 0.193 0.000 1.233 334 F CB 0.066 39.213 39.000 0.245 0.000 1.067 334 F HN 0.604 nan 8.300 nan 0.000 0.564 335 N N 8.027 126.494 118.700 -0.388 0.000 2.518 335 N HA 0.404 5.143 4.740 -0.002 0.000 0.254 335 N C -2.335 172.596 175.510 -0.964 0.000 0.979 335 N CA -2.542 50.152 53.050 -0.593 0.000 0.930 335 N CB 1.762 39.968 38.487 -0.468 0.000 1.152 335 N HN 0.185 nan 8.380 nan 0.000 0.505 336 P HA -0.022 nan 4.420 nan 0.000 0.223 336 P C 0.490 177.557 177.300 -0.389 0.000 1.144 336 P CA 0.952 63.572 63.100 -0.800 0.000 0.783 336 P CB 0.412 31.389 31.700 -1.206 0.000 0.771 337 S N -1.687 113.857 115.700 -0.260 0.000 2.593 337 S HA 0.048 4.517 4.470 -0.002 0.000 0.217 337 S C 0.942 175.446 174.600 -0.162 0.000 0.966 337 S CA 0.108 58.270 58.200 -0.062 0.000 0.914 337 S CB -0.405 62.815 63.200 0.034 0.000 0.776 337 S HN 0.083 nan 8.310 nan 0.000 0.523 338 S N 1.751 117.267 115.700 -0.306 0.000 2.422 338 S HA 0.270 4.739 4.470 -0.002 0.000 0.298 338 S C 1.180 175.686 174.600 -0.157 0.000 1.118 338 S CA -0.835 57.186 58.200 -0.298 0.000 1.083 338 S CB 0.318 63.128 63.200 -0.651 0.000 0.971 338 S HN 0.212 nan 8.310 nan 0.000 0.478 339 R N 3.207 123.661 120.500 -0.077 0.000 2.189 339 R HA -0.053 4.285 4.340 -0.002 0.000 0.223 339 R C 1.276 177.591 176.300 0.025 0.000 1.092 339 R CA 1.110 57.198 56.100 -0.021 0.000 0.989 339 R CB -0.620 29.677 30.300 -0.006 0.000 0.876 339 R HN 0.715 nan 8.270 nan 0.000 0.457 340 D N 0.353 120.775 120.400 0.036 0.000 2.103 340 D HA -0.130 4.508 4.640 -0.002 0.000 0.199 340 D C 1.775 178.185 176.300 0.183 0.000 0.978 340 D CA 1.303 55.367 54.000 0.106 0.000 0.829 340 D CB -0.050 40.828 40.800 0.130 0.000 0.981 340 D HN 0.380 nan 8.370 nan 0.000 0.464 341 H N -0.383 118.700 119.070 0.021 0.000 2.353 341 H HA -0.043 4.512 4.556 -0.002 0.000 0.300 341 H C 2.323 177.689 175.328 0.064 0.000 1.090 341 H CA 1.016 57.107 56.048 0.071 0.000 1.327 341 H CB 0.148 29.919 29.762 0.015 0.000 1.383 341 H HN 0.216 nan 8.280 nan 0.000 0.508 342 I N 0.914 121.570 120.570 0.144 0.000 2.286 342 I HA -0.274 3.894 4.170 -0.002 0.000 0.248 342 I C 2.831 178.952 176.117 0.008 0.000 1.115 342 I CA 0.996 62.328 61.300 0.053 0.000 1.392 342 I CB -0.267 37.726 38.000 -0.012 0.000 1.065 342 I HN 0.322 nan 8.210 nan 0.000 0.418 343 Q N 2.105 121.947 119.800 0.071 0.000 2.079 343 Q HA -0.261 4.078 4.340 -0.002 0.000 0.200 343 Q C 2.102 178.161 176.000 0.098 0.000 0.974 343 Q CA 1.843 57.740 55.803 0.158 0.000 0.840 343 Q CB -0.119 28.703 28.738 0.140 0.000 0.898 343 Q HN 0.508 nan 8.270 nan 0.000 0.430 344 K N 0.030 120.427 120.400 -0.005 0.000 2.001 344 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 344 K C 2.100 178.613 176.600 -0.144 0.000 1.048 344 K CA 1.175 57.392 56.287 -0.116 0.000 0.932 344 K CB 0.044 32.378 32.500 -0.278 0.000 0.715 344 K HN -0.024 nan 8.250 nan 0.000 0.437 345 K N 0.900 121.182 120.400 -0.197 0.000 2.057 345 K HA -0.090 4.228 4.320 -0.002 0.000 0.206 345 K C 2.212 178.769 176.600 -0.073 0.000 1.050 345 K CA 1.077 57.230 56.287 -0.224 0.000 0.935 345 K CB -0.308 31.831 32.500 -0.602 0.000 0.715 345 K HN 0.280 nan 8.250 nan 0.000 0.439 346 L N 1.064 122.261 121.223 -0.042 0.000 2.201 346 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 346 L C 2.511 179.523 176.870 0.237 0.000 1.105 346 L CA 1.119 56.010 54.840 0.085 0.000 0.775 346 L CB -0.281 41.774 42.059 -0.006 0.000 0.913 346 L HN 0.266 nan 8.230 nan 0.000 0.440 347 Q N -0.174 119.757 119.800 0.217 0.000 2.137 347 Q HA -0.150 4.188 4.340 -0.002 0.000 0.198 347 Q C 1.649 177.693 176.000 0.073 0.000 0.960 347 Q CA 0.918 56.813 55.803 0.154 0.000 0.847 347 Q CB 0.075 28.850 28.738 0.062 0.000 0.915 347 Q HN 0.530 nan 8.270 nan 0.000 0.448 348 E N 0.131 120.351 120.200 0.032 0.000 2.515 348 E HA -0.070 4.278 4.350 -0.002 0.000 0.201 348 E C 1.016 177.641 176.600 0.042 0.000 1.071 348 E CA 0.473 56.879 56.400 0.009 0.000 0.880 348 E CB 0.160 29.840 29.700 -0.033 0.000 0.828 348 E HN 0.252 nan 8.360 nan 0.000 0.540 349 A N -0.221 122.647 122.820 0.080 0.000 2.431 349 A HA 0.436 4.755 4.320 -0.002 0.000 0.239 349 A C 1.557 179.197 177.584 0.094 0.000 1.230 349 A CA 0.493 52.584 52.037 0.089 0.000 0.928 349 A CB 0.508 19.581 19.000 0.121 0.000 1.006 349 A HN 0.278 nan 8.150 nan 0.000 0.520 350 G N -2.197 106.666 108.800 0.106 0.000 2.192 350 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.193 350 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.193 350 G C -0.132 174.864 174.900 0.160 0.000 0.999 350 G CA -0.105 45.056 45.100 0.101 0.000 0.659 350 G HN 0.713 nan 8.290 nan 0.000 0.503 351 W N 2.227 123.524 121.300 -0.004 0.000 2.303 351 W HA 0.535 5.193 4.660 -0.003 0.000 0.318 351 W C -0.067 176.448 176.519 -0.007 0.000 1.362 351 W CA -0.513 56.827 57.345 -0.008 0.000 1.234 351 W CB 0.921 30.370 29.460 -0.017 0.000 1.248 351 W HN 0.246 nan 8.180 nan 0.000 0.546 352 V N 9.971 129.628 119.914 -0.428 0.000 2.293 352 V HA 0.208 4.326 4.120 -0.002 0.000 0.275 352 V C -1.799 173.761 176.094 -0.891 0.000 1.021 352 V CA -2.027 59.965 62.300 -0.513 0.000 0.815 352 V CB 0.785 32.490 31.823 -0.195 0.000 1.025 352 V HN 0.456 nan 8.190 nan 0.000 0.448 353 P HA 0.059 nan 4.420 nan 0.000 0.260 353 P C 0.833 177.884 177.300 -0.414 0.000 1.172 353 P CA 0.580 62.977 63.100 -1.172 0.000 0.760 353 P CB 0.593 31.574 31.700 -1.198 0.000 0.773 354 T N 1.924 116.349 114.554 -0.214 0.000 3.039 354 T HA 0.025 4.374 4.350 -0.002 0.000 0.250 354 T C 0.508 175.257 174.700 0.081 0.000 1.052 354 T CA 0.684 62.785 62.100 0.000 0.000 1.125 354 T CB 0.014 68.913 68.868 0.052 0.000 0.908 354 T HN 0.471 nan 8.240 nan 0.000 0.473 355 K N 0.406 120.802 120.400 -0.006 0.000 2.443 355 K HA 0.601 4.919 4.320 -0.002 0.000 0.252 355 K C -1.893 174.679 176.600 -0.047 0.000 0.933 355 K CA -0.910 55.426 56.287 0.081 0.000 0.792 355 K CB 1.653 34.192 32.500 0.065 0.000 1.185 355 K HN -0.053 nan 8.250 nan 0.000 0.425 356 Y N 0.281 120.581 120.300 -0.001 0.000 2.621 356 Y HA 0.403 4.952 4.550 -0.003 0.000 0.334 356 Y C 0.671 176.578 175.900 0.012 0.000 1.074 356 Y CA -0.840 57.260 58.100 0.001 0.000 1.149 356 Y CB 2.009 40.456 38.460 -0.021 0.000 1.302 356 Y HN 0.799 nan 8.280 nan 0.000 0.501 357 T N -3.022 111.635 114.554 0.171 0.000 2.927 357 T HA 0.339 4.688 4.350 -0.002 0.000 0.281 357 T C -0.603 174.154 174.700 0.096 0.000 0.998 357 T CA -0.970 61.191 62.100 0.102 0.000 1.019 357 T CB 0.811 69.721 68.868 0.070 0.000 1.061 357 T HN 0.421 nan 8.240 nan 0.000 0.518 358 D N 1.477 121.915 120.400 0.063 0.000 2.600 358 D HA 0.486 5.125 4.640 -0.002 0.000 0.226 358 D C 0.931 177.255 176.300 0.041 0.000 1.119 358 D CA 0.345 54.373 54.000 0.046 0.000 1.051 358 D CB -0.214 40.606 40.800 0.034 0.000 1.106 358 D HN 0.776 nan 8.370 nan 0.000 0.491 359 K N -0.401 120.028 120.400 0.048 0.000 2.191 359 K HA 0.409 4.728 4.320 -0.002 0.000 0.154 359 K C 1.258 177.887 176.600 0.048 0.000 1.928 359 K CA 0.178 56.489 56.287 0.041 0.000 1.002 359 K CB -0.554 31.970 32.500 0.040 0.000 1.876 359 K HN 0.483 nan 8.250 nan 0.000 0.477 360 G N -0.948 107.894 108.800 0.071 0.000 2.201 360 G HA2 0.335 4.293 3.960 -0.002 0.000 0.212 360 G HA3 0.335 4.293 3.960 -0.002 0.000 0.212 360 G C 0.511 175.509 174.900 0.163 0.000 0.994 360 G CA 0.560 45.711 45.100 0.085 0.000 0.644 360 G HN 1.820 nan 8.290 nan 0.000 0.508 361 A N 1.521 124.428 122.820 0.146 0.000 2.306 361 A HA 0.837 5.156 4.320 -0.002 0.000 0.314 361 A C -1.965 175.677 177.584 0.097 0.000 1.164 361 A CA -1.289 50.822 52.037 0.124 0.000 0.822 361 A CB 1.250 20.292 19.000 0.070 0.000 1.130 361 A HN 0.184 nan 8.150 nan 0.000 0.496 362 P HA 0.221 nan 4.420 nan 0.000 0.278 362 P C -0.386 176.841 177.300 -0.122 0.000 1.238 362 P CA -0.148 62.692 63.100 -0.433 0.000 0.794 362 P CB 0.978 32.270 31.700 -0.681 0.000 0.955 363 V N 3.341 123.198 119.914 -0.094 0.000 2.521 363 V HA 0.011 4.130 4.120 -0.002 0.000 0.286 363 V C 0.788 176.935 176.094 0.089 0.000 1.034 363 V CA 0.393 62.703 62.300 0.018 0.000 1.045 363 V CB 0.823 32.663 31.823 0.027 0.000 0.974 363 V HN 0.276 nan 8.190 nan 0.000 0.480 364 V N 5.044 124.993 119.914 0.057 0.000 2.320 364 V HA 0.327 4.445 4.120 -0.002 0.000 0.257 364 V C -0.481 175.609 176.094 -0.006 0.000 0.996 364 V CA -0.767 61.550 62.300 0.030 0.000 0.928 364 V CB 0.604 32.443 31.823 0.027 0.000 1.169 364 V HN 1.044 nan 8.190 nan 0.000 0.475 365 D N -0.800 119.597 120.400 -0.005 0.000 2.467 365 D HA 0.293 4.932 4.640 -0.002 0.000 0.245 365 D C 0.825 177.112 176.300 -0.022 0.000 1.038 365 D CA -0.840 53.155 54.000 -0.009 0.000 1.038 365 D CB 1.187 41.989 40.800 0.004 0.000 1.278 365 D HN 0.065 nan 8.370 nan 0.000 0.564 366 D N -0.732 119.660 120.400 -0.013 0.000 2.172 366 D HA -0.258 4.380 4.640 -0.002 0.000 0.196 366 D C 1.497 177.786 176.300 -0.018 0.000 0.999 366 D CA 1.724 55.715 54.000 -0.015 0.000 0.856 366 D CB 0.248 41.046 40.800 -0.003 0.000 0.934 366 D HN 0.599 nan 8.370 nan 0.000 0.453 367 E N -0.548 119.648 120.200 -0.006 0.000 2.028 367 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 367 E C 2.171 178.769 176.600 -0.003 0.000 0.988 367 E CA 1.166 57.567 56.400 0.001 0.000 0.799 367 E CB -0.161 29.548 29.700 0.015 0.000 0.755 367 E HN 0.234 nan 8.360 nan 0.000 0.447 368 V N 1.145 121.059 119.914 0.000 0.000 2.295 368 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 368 V C 2.293 178.331 176.094 -0.094 0.000 1.049 368 V CA 1.724 64.028 62.300 0.007 0.000 1.024 368 V CB -0.433 31.429 31.823 0.065 0.000 0.648 368 V HN 0.361 nan 8.190 nan 0.000 0.447 369 L N 0.283 121.419 121.223 -0.146 0.000 2.129 369 L HA -0.207 4.131 4.340 -0.002 0.000 0.212 369 L C 2.694 179.477 176.870 -0.145 0.000 1.087 369 L CA 2.199 56.911 54.840 -0.214 0.000 0.757 369 L CB -0.731 41.238 42.059 -0.151 0.000 0.896 369 L HN 0.493 nan 8.230 nan 0.000 0.434 370 E N 0.583 120.737 120.200 -0.077 0.000 2.204 370 E HA -0.141 4.207 4.350 -0.002 0.000 0.194 370 E C 1.887 178.463 176.600 -0.041 0.000 0.989 370 E CA 1.328 57.700 56.400 -0.046 0.000 0.824 370 E CB -0.145 29.543 29.700 -0.021 0.000 0.756 370 E HN 0.325 nan 8.360 nan 0.000 0.477 371 G N -0.408 108.368 108.800 -0.040 0.000 3.126 371 G HA2 0.132 4.091 3.960 -0.002 0.000 0.224 371 G HA3 0.132 4.091 3.960 -0.002 0.000 0.224 371 G C 0.073 174.963 174.900 -0.016 0.000 1.142 371 G CA -0.045 45.051 45.100 -0.007 0.000 0.759 371 G HN 0.092 nan 8.290 nan 0.000 0.550 372 V N 1.524 121.359 119.914 -0.131 0.000 2.740 372 V HA 0.342 4.460 4.120 -0.002 0.000 0.303 372 V C -0.009 176.031 176.094 -0.090 0.000 1.054 372 V CA -0.043 62.118 62.300 -0.232 0.000 1.106 372 V CB 1.019 32.450 31.823 -0.653 0.000 0.957 372 V HN 0.179 nan 8.190 nan 0.000 0.486 373 R N 3.209 123.714 120.500 0.008 0.000 2.500 373 R HA 0.524 4.862 4.340 -0.002 0.000 0.299 373 R C -1.026 175.313 176.300 0.065 0.000 1.038 373 R CA -0.361 55.757 56.100 0.031 0.000 0.903 373 R CB 1.696 32.027 30.300 0.050 0.000 1.177 373 R HN 0.633 nan 8.270 nan 0.000 0.455 374 V N -1.159 118.779 119.914 0.041 0.000 3.019 374 V HA 0.504 4.623 4.120 -0.002 0.000 0.317 374 V C 0.888 177.004 176.094 0.037 0.000 1.094 374 V CA -0.770 61.565 62.300 0.058 0.000 1.000 374 V CB 2.198 34.058 31.823 0.062 0.000 1.060 374 V HN 0.433 nan 8.190 nan 0.000 0.443 375 D N 0.395 120.817 120.400 0.037 0.000 2.081 375 D HA -0.120 4.519 4.640 -0.002 0.000 0.194 375 D C 0.732 177.037 176.300 0.008 0.000 0.986 375 D CA 1.877 55.890 54.000 0.022 0.000 0.837 375 D CB -0.079 40.733 40.800 0.021 0.000 0.985 375 D HN 0.890 nan 8.370 nan 0.000 0.448 376 D N 1.297 121.699 120.400 0.003 0.000 2.570 376 D HA -0.079 4.560 4.640 -0.002 0.000 0.243 376 D C -1.402 174.885 176.300 -0.022 0.000 1.171 376 D CA -0.851 53.139 54.000 -0.016 0.000 0.879 376 D CB 1.400 42.181 40.800 -0.030 0.000 1.143 376 D HN 0.070 nan 8.370 nan 0.000 0.511 377 P HA -0.140 nan 4.420 nan 0.000 0.219 377 P C 1.192 178.468 177.300 -0.040 0.000 1.150 377 P CA 0.804 63.889 63.100 -0.025 0.000 0.814 377 P CB 0.429 32.117 31.700 -0.021 0.000 0.787 378 E N 0.893 121.055 120.200 -0.063 0.000 2.047 378 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 378 E C 1.941 178.465 176.600 -0.127 0.000 0.987 378 E CA 1.113 57.455 56.400 -0.096 0.000 0.799 378 E CB -0.080 29.546 29.700 -0.125 0.000 0.752 378 E HN 0.189 nan 8.360 nan 0.000 0.449 379 K N 0.170 120.487 120.400 -0.137 0.000 2.211 379 K HA -0.182 4.137 4.320 -0.002 0.000 0.203 379 K C 2.209 178.811 176.600 0.003 0.000 1.050 379 K CA 1.086 57.302 56.287 -0.119 0.000 0.945 379 K CB -0.049 32.420 32.500 -0.051 0.000 0.732 379 K HN 0.013 nan 8.250 nan 0.000 0.451 380 Q N 1.067 120.859 119.800 -0.012 0.000 2.079 380 Q HA -0.056 4.282 4.340 -0.002 0.000 0.200 380 Q C 1.824 177.823 176.000 -0.003 0.000 0.974 380 Q CA 1.740 57.541 55.803 -0.003 0.000 0.840 380 Q CB -0.147 28.586 28.738 -0.008 0.000 0.898 380 Q HN 0.275 nan 8.270 nan 0.000 0.430 381 A N 0.020 122.832 122.820 -0.013 0.000 2.014 381 A HA 0.138 4.456 4.320 -0.002 0.000 0.218 381 A C 2.195 179.786 177.584 0.012 0.000 1.163 381 A CA 1.253 53.286 52.037 -0.006 0.000 0.652 381 A CB -0.845 18.145 19.000 -0.017 0.000 0.808 381 A HN 0.487 nan 8.150 nan 0.000 0.449 382 A N 0.017 122.845 122.820 0.012 0.000 2.070 382 A HA -0.021 4.297 4.320 -0.002 0.000 0.220 382 A C 1.968 179.633 177.584 0.135 0.000 1.159 382 A CA 1.217 53.298 52.037 0.073 0.000 0.656 382 A CB -0.581 18.447 19.000 0.047 0.000 0.800 382 A HN 0.522 nan 8.150 nan 0.000 0.453 383 I N -0.179 120.442 120.570 0.084 0.000 2.179 383 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 383 I C 1.787 177.928 176.117 0.040 0.000 1.088 383 I CA 1.467 62.793 61.300 0.042 0.000 1.357 383 I CB -0.429 37.556 38.000 -0.025 0.000 1.051 383 I HN 0.281 nan 8.210 nan 0.000 0.409 384 D N 0.881 121.303 120.400 0.036 0.000 2.144 384 D HA -0.128 4.511 4.640 -0.002 0.000 0.199 384 D C 2.364 178.706 176.300 0.071 0.000 0.984 384 D CA 1.214 55.238 54.000 0.039 0.000 0.834 384 D CB -0.108 40.709 40.800 0.028 0.000 0.955 384 D HN 0.349 nan 8.370 nan 0.000 0.465 385 L N 0.526 121.802 121.223 0.089 0.000 2.141 385 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 385 L C 2.564 179.538 176.870 0.173 0.000 1.094 385 L CA 0.606 55.522 54.840 0.126 0.000 0.763 385 L CB -0.281 41.853 42.059 0.124 0.000 0.908 385 L HN 0.002 nan 8.230 nan 0.000 0.437 386 I N -0.082 120.581 120.570 0.155 0.000 2.252 386 I HA -0.253 3.915 4.170 -0.002 0.000 0.245 386 I C 2.532 178.739 176.117 0.149 0.000 1.102 386 I CA 1.278 62.673 61.300 0.158 0.000 1.385 386 I CB -0.204 37.866 38.000 0.117 0.000 1.064 386 I HN 0.229 nan 8.210 nan 0.000 0.414 387 K N 0.437 120.894 120.400 0.094 0.000 2.097 387 K HA -0.226 4.093 4.320 -0.002 0.000 0.206 387 K C 1.994 178.651 176.600 0.094 0.000 1.049 387 K CA 1.309 57.639 56.287 0.071 0.000 0.933 387 K CB -0.231 32.290 32.500 0.036 0.000 0.717 387 K HN 0.360 nan 8.250 nan 0.000 0.442 388 E N 0.438 120.705 120.200 0.111 0.000 2.051 388 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 388 E C 1.972 178.646 176.600 0.125 0.000 0.991 388 E CA 0.991 57.457 56.400 0.111 0.000 0.799 388 E CB -0.124 29.643 29.700 0.113 0.000 0.748 388 E HN 0.285 nan 8.360 nan 0.000 0.449 389 Y N 1.189 121.519 120.300 0.050 0.000 2.165 389 Y HA -0.241 4.307 4.550 -0.003 0.000 0.286 389 Y C 1.966 177.874 175.900 0.014 0.000 1.155 389 Y CA 1.710 59.833 58.100 0.038 0.000 1.164 389 Y CB -0.190 38.300 38.460 0.050 0.000 0.978 389 Y HN 0.031 nan 8.280 nan 0.000 0.513 390 L N -0.537 120.810 121.223 0.207 0.000 2.017 390 L HA -0.273 4.066 4.340 -0.002 0.000 0.208 390 L C 2.734 179.602 176.870 -0.003 0.000 1.073 390 L CA 1.658 56.559 54.840 0.102 0.000 0.745 390 L CB -0.624 41.491 42.059 0.093 0.000 0.894 390 L HN 0.351 nan 8.230 nan 0.000 0.432 391 M N -0.084 119.524 119.600 0.015 0.000 2.159 391 M HA -0.204 4.274 4.480 -0.002 0.000 0.263 391 M C 2.306 178.587 176.300 -0.032 0.000 1.063 391 M CA 1.876 57.181 55.300 0.009 0.000 1.110 391 M CB -0.177 32.454 32.600 0.052 0.000 1.374 391 M HN 0.158 nan 8.290 nan 0.000 0.411 392 I N 0.592 121.116 120.570 -0.076 0.000 2.179 392 I HA -0.279 3.890 4.170 -0.002 0.000 0.242 392 I C 2.467 178.452 176.117 -0.220 0.000 1.088 392 I CA 1.303 62.506 61.300 -0.161 0.000 1.357 392 I CB -1.576 36.299 38.000 -0.209 0.000 1.051 392 I HN 0.386 nan 8.210 nan 0.000 0.409 393 Q N 0.709 120.346 119.800 -0.270 0.000 2.124 393 Q HA -0.231 4.107 4.340 -0.002 0.000 0.202 393 Q C 2.185 178.090 176.000 -0.159 0.000 0.977 393 Q CA 1.419 57.083 55.803 -0.232 0.000 0.850 393 Q CB -0.253 28.356 28.738 -0.215 0.000 0.901 393 Q HN 0.323 nan 8.270 nan 0.000 0.429 394 K N 0.424 120.750 120.400 -0.124 0.000 2.032 394 K HA -0.121 4.197 4.320 -0.002 0.000 0.209 394 K C 1.928 178.439 176.600 -0.149 0.000 1.048 394 K CA 1.215 57.437 56.287 -0.108 0.000 0.927 394 K CB 0.051 32.512 32.500 -0.065 0.000 0.712 394 K HN -0.007 nan 8.250 nan 0.000 0.441 395 R N 0.178 120.588 120.500 -0.149 0.000 2.075 395 R HA 0.001 4.339 4.340 -0.002 0.000 0.232 395 R C 2.425 178.567 176.300 -0.263 0.000 1.126 395 R CA 1.379 57.364 56.100 -0.192 0.000 0.963 395 R CB -0.690 29.505 30.300 -0.176 0.000 0.858 395 R HN 0.337 nan 8.270 nan 0.000 0.435 396 I N 0.058 120.498 120.570 -0.217 0.000 2.252 396 I HA -0.161 4.007 4.170 -0.002 0.000 0.245 396 I C 2.417 178.374 176.117 -0.267 0.000 1.102 396 I CA 1.535 62.718 61.300 -0.196 0.000 1.385 396 I CB -0.629 37.319 38.000 -0.087 0.000 1.064 396 I HN 0.236 nan 8.210 nan 0.000 0.414 397 G N -0.214 108.449 108.800 -0.229 0.000 2.408 397 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.217 397 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.217 397 G C 1.568 176.287 174.900 -0.302 0.000 1.150 397 G CA 0.541 45.509 45.100 -0.220 0.000 0.776 397 G HN 0.407 nan 8.290 nan 0.000 0.542 398 Q N 0.727 120.294 119.800 -0.388 0.000 2.137 398 Q HA -0.064 4.274 4.340 -0.002 0.000 0.198 398 Q C 2.594 177.940 176.000 -1.089 0.000 0.960 398 Q CA 1.816 57.274 55.803 -0.575 0.000 0.847 398 Q CB -0.049 28.397 28.738 -0.487 0.000 0.915 398 Q HN 0.570 nan 8.270 nan 0.000 0.448 399 S N -1.485 113.591 115.700 -1.040 0.000 2.470 399 S HA 0.301 4.769 4.470 -0.002 0.000 0.222 399 S C 1.442 175.768 174.600 -0.457 0.000 1.024 399 S CA 0.249 57.817 58.200 -1.053 0.000 0.931 399 S CB 0.794 63.601 63.200 -0.655 0.000 0.791 399 S HN 0.401 nan 8.310 nan 0.000 0.513 400 A N 1.186 123.718 122.820 -0.480 0.000 1.853 400 A HA 0.461 4.780 4.320 -0.002 0.000 0.204 400 A C 1.698 179.021 177.584 -0.435 0.000 1.724 400 A CA 0.210 51.928 52.037 -0.532 0.000 1.105 400 A CB -0.068 18.249 19.000 -1.139 0.000 1.101 400 A HN 0.322 nan 8.150 nan 0.000 0.495 401 E N 0.446 120.418 120.200 -0.379 0.000 2.340 401 E HA 0.168 4.516 4.350 -0.002 0.000 0.194 401 E C 1.196 177.714 176.600 -0.137 0.000 0.996 401 E CA 0.152 56.424 56.400 -0.213 0.000 0.869 401 E CB 0.106 29.723 29.700 -0.139 0.000 0.835 401 E HN 0.527 nan 8.360 nan 0.000 0.493 402 G N 0.877 109.582 108.800 -0.157 0.000 2.690 402 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.239 402 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.239 402 G C 0.052 174.928 174.900 -0.039 0.000 1.233 402 G CA -0.094 44.946 45.100 -0.100 0.000 0.847 402 G HN 0.015 nan 8.290 nan 0.000 0.588 403 D N -0.565 119.838 120.400 0.005 0.000 2.144 403 D HA -0.062 4.576 4.640 -0.002 0.000 0.199 403 D C 1.690 178.088 176.300 0.163 0.000 0.984 403 D CA 0.978 55.015 54.000 0.063 0.000 0.834 403 D CB 0.235 41.077 40.800 0.071 0.000 0.955 403 D HN 0.189 nan 8.370 nan 0.000 0.465 404 K N 0.291 120.779 120.400 0.147 0.000 2.576 404 K HA 0.364 4.683 4.320 -0.002 0.000 0.209 404 K C -0.241 176.422 176.600 0.106 0.000 1.049 404 K CA -0.252 56.168 56.287 0.223 0.000 1.140 404 K CB 0.644 33.179 32.500 0.059 0.000 0.871 404 K HN 0.048 nan 8.250 nan 0.000 0.479 405 A N 0.648 123.498 122.820 0.051 0.000 2.520 405 A HA 0.011 4.329 4.320 -0.002 0.000 0.235 405 A C 0.776 178.409 177.584 0.080 0.000 1.065 405 A CA -0.151 51.820 52.037 -0.111 0.000 0.764 405 A CB 0.041 18.941 19.000 -0.166 0.000 1.002 405 A HN 0.341 nan 8.150 nan 0.000 0.502 406 W N 1.190 122.483 121.300 -0.012 0.000 2.338 406 W HA -0.143 4.516 4.660 -0.003 0.000 0.304 406 W C 1.697 178.129 176.519 -0.146 0.000 1.212 406 W CA 0.771 58.029 57.345 -0.144 0.000 1.264 406 W CB -1.289 28.013 29.460 -0.264 0.000 1.142 406 W HN 0.629 nan 8.180 nan 0.000 0.512 407 L N 0.084 121.408 121.223 0.168 0.000 2.353 407 L HA -0.135 4.204 4.340 -0.002 0.000 0.220 407 L C 2.423 179.338 176.870 0.074 0.000 1.133 407 L CA 1.153 56.071 54.840 0.130 0.000 0.798 407 L CB -0.574 41.523 42.059 0.064 0.000 0.922 407 L HN -0.031 nan 8.230 nan 0.000 0.445 408 R N -1.837 118.710 120.500 0.079 0.000 2.210 408 R HA -0.022 4.316 4.340 -0.002 0.000 0.203 408 R C 1.566 177.821 176.300 -0.075 0.000 1.010 408 R CA 0.621 56.722 56.100 0.002 0.000 1.008 408 R CB 0.071 30.366 30.300 -0.007 0.000 0.923 408 R HN 0.276 nan 8.270 nan 0.000 0.469 409 Y N 0.712 121.026 120.300 0.022 0.000 2.478 409 Y HA 0.048 4.597 4.550 -0.002 0.000 0.261 409 Y C 0.865 176.777 175.900 0.020 0.000 1.127 409 Y CA -0.440 57.683 58.100 0.038 0.000 1.288 409 Y CB 0.642 39.148 38.460 0.076 0.000 1.084 409 Y HN -0.189 nan 8.280 nan 0.000 0.530 410 V N 0.332 120.296 119.914 0.083 0.000 2.493 410 V HA 0.439 4.558 4.120 -0.002 0.000 0.292 410 V C 0.473 176.625 176.094 0.097 0.000 1.016 410 V CA -0.981 61.359 62.300 0.068 0.000 1.097 410 V CB -0.304 31.590 31.823 0.117 0.000 0.947 410 V HN 0.176 nan 8.190 nan 0.000 0.479 411 A N 4.357 127.265 122.820 0.145 0.000 2.250 411 A HA 0.486 4.804 4.320 -0.002 0.000 0.283 411 A C 1.244 178.876 177.584 0.081 0.000 1.206 411 A CA -0.252 51.858 52.037 0.121 0.000 0.840 411 A CB 0.159 19.275 19.000 0.194 0.000 1.220 411 A HN 0.864 nan 8.150 nan 0.000 0.505 412 E N 0.312 120.541 120.200 0.047 0.000 2.153 412 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 412 E C 0.927 177.543 176.600 0.026 0.000 0.988 412 E CA 1.492 57.907 56.400 0.025 0.000 0.811 412 E CB -0.317 29.386 29.700 0.005 0.000 0.746 412 E HN 0.775 nan 8.360 nan 0.000 0.466 413 D N -0.612 119.816 120.400 0.046 0.000 2.338 413 D HA 0.021 4.660 4.640 -0.002 0.000 0.239 413 D C 1.114 177.413 176.300 -0.001 0.000 1.095 413 D CA 0.733 54.745 54.000 0.020 0.000 0.888 413 D CB -0.446 40.380 40.800 0.043 0.000 0.899 413 D HN 0.145 nan 8.370 nan 0.000 0.525 414 G N -0.168 108.650 108.800 0.030 0.000 2.160 414 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.251 414 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.251 414 G C -0.037 174.890 174.900 0.044 0.000 1.008 414 G CA 0.402 45.519 45.100 0.028 0.000 0.724 414 G HN 0.537 nan 8.290 nan 0.000 0.514 415 K N -0.864 119.568 120.400 0.053 0.000 2.435 415 K HA 0.729 5.047 4.320 -0.002 0.000 0.251 415 K C -0.248 176.336 176.600 -0.028 0.000 0.954 415 K CA -1.044 55.236 56.287 -0.010 0.000 0.820 415 K CB 2.176 34.578 32.500 -0.162 0.000 1.292 415 K HN 0.102 nan 8.250 nan 0.000 0.436 416 I N 2.903 123.442 120.570 -0.053 0.000 2.321 416 I HA 0.154 4.323 4.170 -0.002 0.000 0.291 416 I C -0.100 175.999 176.117 -0.030 0.000 0.998 416 I CA -0.569 60.733 61.300 0.004 0.000 1.227 416 I CB 0.689 38.651 38.000 -0.065 0.000 1.368 416 I HN 0.459 nan 8.210 nan 0.000 0.466 417 H N 6.095 125.281 119.070 0.193 0.000 2.726 417 H HA 0.207 4.762 4.556 -0.002 0.000 0.244 417 H C 0.613 176.059 175.328 0.198 0.000 1.669 417 H CA -0.345 55.817 56.048 0.189 0.000 1.293 417 H CB 0.443 30.296 29.762 0.153 0.000 1.640 417 H HN 0.762 nan 8.280 nan 0.000 0.553 418 G N 1.192 110.132 108.800 0.234 0.000 2.491 418 G HA2 0.062 4.021 3.960 -0.002 0.000 0.238 418 G HA3 0.062 4.021 3.960 -0.002 0.000 0.238 418 G C 0.288 175.311 174.900 0.205 0.000 1.277 418 G CA -0.300 44.915 45.100 0.191 0.000 0.851 418 G HN 0.425 nan 8.290 nan 0.000 0.573 419 S N -0.573 115.249 115.700 0.203 0.000 2.610 419 S HA 0.597 5.065 4.470 -0.002 0.000 0.273 419 S C -0.245 174.415 174.600 0.100 0.000 1.274 419 S CA -0.575 57.742 58.200 0.194 0.000 1.023 419 S CB 1.049 64.446 63.200 0.327 0.000 0.962 419 S HN 0.560 nan 8.310 nan 0.000 0.523 420 V N 4.673 124.628 119.914 0.068 0.000 2.623 420 V HA 0.407 4.526 4.120 -0.002 0.000 0.304 420 V C -0.529 175.551 176.094 -0.024 0.000 1.054 420 V CA -1.087 61.189 62.300 -0.041 0.000 0.882 420 V CB 1.911 33.739 31.823 0.007 0.000 1.002 420 V HN 0.893 nan 8.190 nan 0.000 0.424 421 N N 6.077 124.728 118.700 -0.083 0.000 2.558 421 N HA 0.333 5.072 4.740 -0.002 0.000 0.233 421 N C -1.838 173.661 175.510 -0.017 0.000 1.038 421 N CA -2.108 50.930 53.050 -0.020 0.000 0.934 421 N CB 2.066 40.543 38.487 -0.016 0.000 1.175 421 N HN 0.243 nan 8.380 nan 0.000 0.512 422 P HA -0.107 nan 4.420 nan 0.000 0.218 422 P C -0.096 177.305 177.300 0.169 0.000 1.146 422 P CA 1.333 64.531 63.100 0.163 0.000 0.820 422 P CB 0.292 32.089 31.700 0.161 0.000 0.778 423 N N -2.075 116.687 118.700 0.102 0.000 2.622 423 N HA 0.217 4.955 4.740 -0.002 0.000 0.304 423 N C 1.147 176.701 175.510 0.073 0.000 1.844 423 N CA -0.108 53.008 53.050 0.110 0.000 0.886 423 N CB -0.420 38.133 38.487 0.109 0.000 1.366 423 N HN -0.165 nan 8.380 nan 0.000 0.491 424 G N -0.711 108.114 108.800 0.042 0.000 2.448 424 G HA2 0.148 4.107 3.960 -0.002 0.000 0.218 424 G HA3 0.148 4.107 3.960 -0.002 0.000 0.218 424 G C 0.553 175.479 174.900 0.043 0.000 1.135 424 G CA 0.577 45.694 45.100 0.029 0.000 0.784 424 G HN 0.472 nan 8.290 nan 0.000 0.543 425 A N -0.147 122.708 122.820 0.058 0.000 2.306 425 A HA 0.572 4.890 4.320 -0.002 0.000 0.330 425 A C 1.611 179.243 177.584 0.081 0.000 1.146 425 A CA 0.109 52.184 52.037 0.063 0.000 0.827 425 A CB 1.477 20.513 19.000 0.061 0.000 1.178 425 A HN 0.709 nan 8.150 nan 0.000 0.490 426 V N -0.147 119.816 119.914 0.082 0.000 2.380 426 V HA -0.223 3.895 4.120 -0.002 0.000 0.251 426 V C 1.951 178.111 176.094 0.110 0.000 1.063 426 V CA 2.768 65.129 62.300 0.102 0.000 1.055 426 V CB -2.106 29.792 31.823 0.124 0.000 0.657 426 V HN 1.089 nan 8.190 nan 0.000 0.455 427 T N -2.581 112.034 114.554 0.102 0.000 3.072 427 T HA 0.336 4.684 4.350 -0.002 0.000 0.266 427 T C 1.698 176.483 174.700 0.142 0.000 1.127 427 T CA 1.201 63.369 62.100 0.113 0.000 1.107 427 T CB 0.072 69.000 68.868 0.100 0.000 0.910 427 T HN 1.679 nan 8.240 nan 0.000 0.513 428 G N 0.926 109.814 108.800 0.146 0.000 2.184 428 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.206 428 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.206 428 G C 0.204 175.234 174.900 0.217 0.000 0.995 428 G CA -0.311 44.898 45.100 0.182 0.000 0.651 428 G HN 0.629 nan 8.290 nan 0.000 0.511 429 R N 0.621 121.230 120.500 0.181 0.000 2.679 429 R HA 0.624 4.962 4.340 -0.002 0.000 0.269 429 R C 0.843 177.208 176.300 0.109 0.000 1.076 429 R CA 0.439 56.647 56.100 0.181 0.000 1.160 429 R CB 0.638 31.033 30.300 0.157 0.000 1.054 429 R HN 0.480 nan 8.270 nan 0.000 0.507 430 A N 0.673 123.479 122.820 -0.024 0.000 2.264 430 A HA 0.455 4.773 4.320 -0.002 0.000 0.304 430 A C -0.179 177.271 177.584 -0.222 0.000 1.100 430 A CA -0.456 51.486 52.037 -0.158 0.000 0.839 430 A CB 1.001 19.784 19.000 -0.362 0.000 1.121 430 A HN 0.742 nan 8.150 nan 0.000 0.496 431 T N -1.154 113.227 114.554 -0.289 0.000 2.908 431 T HA 0.718 5.066 4.350 -0.002 0.000 0.290 431 T C -0.827 173.614 174.700 -0.431 0.000 1.034 431 T CA -0.597 61.387 62.100 -0.192 0.000 1.010 431 T CB 1.076 69.906 68.868 -0.063 0.000 1.068 431 T HN 0.661 nan 8.240 nan 0.000 0.481 432 H N 0.056 119.060 119.070 -0.110 0.000 2.572 432 H HA 0.873 5.428 4.556 -0.003 0.000 0.359 432 H C -0.189 175.015 175.328 -0.207 0.000 1.134 432 H CA -0.484 55.490 56.048 -0.122 0.000 1.187 432 H CB 1.898 31.594 29.762 -0.111 0.000 1.597 432 H HN 1.147 nan 8.280 nan 0.000 0.524 433 A N 1.076 123.789 122.820 -0.177 0.000 2.608 433 A HA 0.543 4.862 4.320 -0.002 0.000 0.292 433 A C -1.554 175.733 177.584 -0.495 0.000 1.066 433 A CA -0.958 50.752 52.037 -0.545 0.000 0.676 433 A CB 0.440 18.793 19.000 -1.079 0.000 1.277 433 A HN 0.633 nan 8.150 nan 0.000 0.413 434 F N -2.061 117.796 119.950 -0.155 0.000 2.975 434 F HA -0.127 4.399 4.527 -0.002 0.000 0.319 434 F C -2.290 173.099 175.800 -0.685 0.000 0.976 434 F CA 0.607 58.363 58.000 -0.408 0.000 1.072 434 F CB -2.345 36.625 39.000 -0.050 0.000 1.165 434 F HN 0.450 nan 8.300 nan 0.000 0.758 435 P HA 0.239 nan 4.420 nan 0.000 0.286 435 P C -0.333 176.893 177.300 -0.123 0.000 1.292 435 P CA -0.567 62.354 63.100 -0.298 0.000 0.842 435 P CB 1.153 32.773 31.700 -0.133 0.000 1.207 436 N N 0.807 119.453 118.700 -0.090 0.000 2.399 436 N HA 0.066 4.805 4.740 -0.002 0.000 0.259 436 N C 0.748 176.243 175.510 -0.024 0.000 1.160 436 N CA 0.083 53.104 53.050 -0.049 0.000 0.946 436 N CB -0.651 37.800 38.487 -0.061 0.000 1.156 436 N HN 0.298 nan 8.380 nan 0.000 0.489 437 L N 2.031 123.241 121.223 -0.021 0.000 2.599 437 L HA 0.119 4.458 4.340 -0.002 0.000 0.230 437 L C 1.472 178.279 176.870 -0.105 0.000 1.141 437 L CA 0.158 54.963 54.840 -0.058 0.000 0.877 437 L CB -0.158 41.943 42.059 0.069 0.000 1.009 437 L HN 0.526 nan 8.230 nan 0.000 0.447 438 A N 0.082 122.759 122.820 -0.237 0.000 2.345 438 A HA 0.047 4.365 4.320 -0.002 0.000 0.225 438 A C 1.352 178.831 177.584 -0.175 0.000 1.243 438 A CA -0.108 51.731 52.037 -0.329 0.000 0.875 438 A CB -0.055 18.528 19.000 -0.694 0.000 0.929 438 A HN 0.566 nan 8.150 nan 0.000 0.502 439 Q N -0.131 119.586 119.800 -0.138 0.000 2.115 439 Q HA 0.338 4.677 4.340 -0.002 0.000 0.249 439 Q C -0.608 175.341 176.000 -0.085 0.000 0.830 439 Q CA -0.551 55.196 55.803 -0.093 0.000 1.104 439 Q CB 0.176 28.886 28.738 -0.045 0.000 1.207 439 Q HN 0.248 nan 8.270 nan 0.000 0.464 440 I N 2.992 123.435 120.570 -0.213 0.000 2.618 440 I HA 0.210 4.378 4.170 -0.002 0.000 0.284 440 I C -1.964 174.038 176.117 -0.192 0.000 1.146 440 I CA -2.344 58.823 61.300 -0.221 0.000 1.425 440 I CB -0.106 37.469 38.000 -0.708 0.000 1.383 440 I HN 0.090 nan 8.210 nan 0.000 0.562 441 P HA 0.051 nan 4.420 nan 0.000 0.264 441 P C 0.321 177.547 177.300 -0.123 0.000 1.183 441 P CA 0.045 63.126 63.100 -0.031 0.000 0.763 441 P CB 0.428 32.175 31.700 0.077 0.000 0.807 442 G N 1.449 110.172 108.800 -0.129 0.000 2.569 442 G HA2 0.245 4.204 3.960 -0.002 0.000 0.249 442 G HA3 0.245 4.204 3.960 -0.002 0.000 0.249 442 G C 1.307 176.139 174.900 -0.114 0.000 1.216 442 G CA -0.452 44.553 45.100 -0.159 0.000 0.845 442 G HN 0.427 nan 8.290 nan 0.000 0.568 443 V N -0.157 119.676 119.914 -0.134 0.000 2.568 443 V HA -0.149 3.970 4.120 -0.002 0.000 0.253 443 V C 2.214 178.244 176.094 -0.108 0.000 1.072 443 V CA 1.672 63.906 62.300 -0.109 0.000 1.084 443 V CB -0.667 31.058 31.823 -0.163 0.000 0.676 443 V HN 0.651 nan 8.190 nan 0.000 0.469 444 R N 1.850 122.277 120.500 -0.121 0.000 2.328 444 R HA 0.191 4.529 4.340 -0.002 0.000 0.200 444 R C 0.910 177.172 176.300 -0.064 0.000 0.983 444 R CA 0.640 56.682 56.100 -0.096 0.000 1.062 444 R CB -0.172 30.070 30.300 -0.097 0.000 0.956 444 R HN 0.796 nan 8.270 nan 0.000 0.479 445 S N -0.198 115.471 115.700 -0.051 0.000 2.648 445 S HA 0.516 4.985 4.470 -0.002 0.000 0.305 445 S C -2.782 171.807 174.600 -0.018 0.000 1.094 445 S CA -2.047 56.137 58.200 -0.027 0.000 0.983 445 S CB 2.261 65.454 63.200 -0.012 0.000 1.101 445 S HN -0.247 nan 8.310 nan 0.000 0.514 446 P HA 0.157 nan 4.420 nan 0.000 0.261 446 P C -0.690 176.660 177.300 0.083 0.000 1.183 446 P CA 0.673 63.741 63.100 -0.053 0.000 0.761 446 P CB -0.398 31.305 31.700 0.005 0.000 0.785 447 Y N 0.923 121.236 120.300 0.020 0.000 4.881 447 Y HA -0.277 4.272 4.550 -0.002 0.000 0.241 447 Y C 1.970 177.904 175.900 0.056 0.000 0.985 447 Y CA 1.289 59.414 58.100 0.042 0.000 1.976 447 Y CB -2.451 36.039 38.460 0.049 0.000 1.528 447 Y HN 0.535 nan 8.280 nan 0.000 0.581 448 G N -0.112 108.762 108.800 0.123 0.000 2.446 448 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 448 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 448 G C 1.366 176.309 174.900 0.072 0.000 1.168 448 G CA 1.216 46.362 45.100 0.077 0.000 0.771 448 G HN 0.589 nan 8.290 nan 0.000 0.551 449 E N -0.019 120.215 120.200 0.058 0.000 2.085 449 E HA -0.170 4.178 4.350 -0.002 0.000 0.194 449 E C 2.703 179.372 176.600 0.114 0.000 0.994 449 E CA 1.142 57.586 56.400 0.072 0.000 0.801 449 E CB -0.093 29.639 29.700 0.053 0.000 0.743 449 E HN 0.541 nan 8.360 nan 0.000 0.453 450 Q N -0.284 119.600 119.800 0.140 0.000 2.079 450 Q HA -0.155 4.184 4.340 -0.002 0.000 0.200 450 Q C 2.406 178.515 176.000 0.182 0.000 0.974 450 Q CA 1.325 57.223 55.803 0.158 0.000 0.840 450 Q CB -0.101 28.754 28.738 0.195 0.000 0.898 450 Q HN 0.343 nan 8.270 nan 0.000 0.430 451 C N -0.007 119.435 119.300 0.237 0.000 2.436 451 C HA -0.122 4.336 4.460 -0.002 0.000 0.277 451 C C 2.630 177.754 174.990 0.223 0.000 1.241 451 C CA 0.754 59.961 59.018 0.316 0.000 1.721 451 C CB -0.734 27.250 27.740 0.407 0.000 2.043 451 C HN 0.432 nan 8.230 nan 0.000 0.472 452 R N 1.129 121.709 120.500 0.134 0.000 2.081 452 R HA -0.058 4.281 4.340 -0.002 0.000 0.235 452 R C 2.172 178.630 176.300 0.264 0.000 1.131 452 R CA 1.741 57.907 56.100 0.110 0.000 0.960 452 R CB -0.667 29.639 30.300 0.010 0.000 0.856 452 R HN 0.528 nan 8.270 nan 0.000 0.436 453 A N -0.283 122.664 122.820 0.211 0.000 2.067 453 A HA -0.004 4.314 4.320 -0.002 0.000 0.219 453 A C 2.098 179.835 177.584 0.255 0.000 1.158 453 A CA 1.473 53.646 52.037 0.226 0.000 0.661 453 A CB -0.600 18.500 19.000 0.166 0.000 0.801 453 A HN 0.397 nan 8.150 nan 0.000 0.452 454 A N -1.496 121.383 122.820 0.098 0.000 2.167 454 A HA 0.336 4.655 4.320 -0.002 0.000 0.214 454 A C 0.202 177.577 177.584 -0.350 0.000 1.151 454 A CA 0.197 52.063 52.037 -0.284 0.000 0.735 454 A CB -0.332 18.348 19.000 -0.532 0.000 0.802 454 A HN 0.336 nan 8.150 nan 0.000 0.467 455 F N -0.063 119.889 119.950 0.004 0.000 2.332 455 F HA 0.594 5.120 4.527 -0.002 0.000 0.368 455 F C 0.695 176.632 175.800 0.228 0.000 1.110 455 F CA -0.148 57.784 58.000 -0.114 0.000 1.087 455 F CB 1.611 40.241 39.000 -0.616 0.000 1.235 455 F HN 0.132 nan 8.300 nan 0.000 0.470 456 G N 0.717 109.881 108.800 0.607 0.000 2.616 456 G HA2 0.471 4.430 3.960 -0.002 0.000 0.294 456 G HA3 0.471 4.430 3.960 -0.002 0.000 0.294 456 G C 0.022 175.112 174.900 0.316 0.000 1.489 456 G CA -0.244 45.138 45.100 0.469 0.000 0.836 456 G HN 0.662 nan 8.290 nan 0.000 0.527 457 A N 0.193 123.173 122.820 0.265 0.000 2.024 457 A HA -0.015 4.304 4.320 -0.002 0.000 0.220 457 A C 1.993 179.691 177.584 0.191 0.000 1.164 457 A CA 2.220 54.426 52.037 0.282 0.000 0.643 457 A CB -0.514 18.693 19.000 0.345 0.000 0.806 457 A HN 0.975 nan 8.150 nan 0.000 0.451 458 E N -0.792 119.409 120.200 0.002 0.000 2.204 458 E HA -0.246 4.102 4.350 -0.002 0.000 0.195 458 E C 1.186 177.698 176.600 -0.146 0.000 0.990 458 E CA 1.331 57.674 56.400 -0.096 0.000 0.821 458 E CB -0.612 28.955 29.700 -0.223 0.000 0.750 458 E HN 0.729 nan 8.360 nan 0.000 0.477 459 H N -0.451 118.661 119.070 0.070 0.000 2.556 459 H HA 0.068 4.623 4.556 -0.002 0.000 0.268 459 H C -0.163 175.138 175.328 -0.045 0.000 0.996 459 H CA 0.780 56.824 56.048 -0.006 0.000 1.157 459 H CB -0.439 29.301 29.762 -0.036 0.000 1.355 459 H HN 0.334 nan 8.280 nan 0.000 0.597 460 H N 0.472 119.489 119.070 -0.089 0.000 2.476 460 H HA 0.386 4.940 4.556 -0.002 0.000 0.328 460 H C -0.742 174.469 175.328 -0.195 0.000 1.073 460 H CA -0.573 55.289 56.048 -0.310 0.000 1.229 460 H CB 0.409 29.746 29.762 -0.708 0.000 1.432 460 H HN -0.030 nan 8.280 nan 0.000 0.477 461 L N 4.264 125.020 121.223 -0.780 0.000 2.295 461 L HA 0.223 4.561 4.340 -0.002 0.000 0.285 461 L C 0.193 176.697 176.870 -0.610 0.000 1.035 461 L CA -0.973 53.595 54.840 -0.453 0.000 0.806 461 L CB 1.235 43.147 42.059 -0.245 0.000 1.214 461 L HN 0.741 nan 8.230 nan 0.000 0.426 462 D N 1.928 122.269 120.400 -0.099 0.000 2.533 462 D HA 0.005 4.644 4.640 -0.002 0.000 0.236 462 D C 1.329 177.648 176.300 0.032 0.000 1.137 462 D CA 0.758 54.855 54.000 0.163 0.000 0.867 462 D CB 1.501 42.538 40.800 0.394 0.000 1.170 462 D HN 0.660 nan 8.370 nan 0.000 0.474 463 G N 3.527 112.386 108.800 0.097 0.000 2.448 463 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.219 463 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.219 463 G C 1.206 176.146 174.900 0.066 0.000 1.127 463 G CA 0.537 45.674 45.100 0.061 0.000 0.766 463 G HN 0.531 nan 8.290 nan 0.000 0.552 464 I N 0.881 121.512 120.570 0.101 0.000 2.726 464 I HA 0.007 4.175 4.170 -0.002 0.000 0.243 464 I C 2.950 179.101 176.117 0.057 0.000 1.082 464 I CA 1.840 63.184 61.300 0.074 0.000 1.447 464 I CB -1.305 36.745 38.000 0.084 0.000 1.250 464 I HN 0.280 nan 8.210 nan 0.000 0.453 465 T N -1.339 113.259 114.554 0.073 0.000 3.067 465 T HA 0.143 4.492 4.350 -0.002 0.000 0.261 465 T C 1.634 176.357 174.700 0.039 0.000 1.110 465 T CA 0.845 62.977 62.100 0.053 0.000 1.113 465 T CB -0.046 68.857 68.868 0.059 0.000 0.917 465 T HN 0.542 nan 8.240 nan 0.000 0.499 466 G N 1.553 110.373 108.800 0.034 0.000 2.168 466 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.263 466 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.263 466 G C 0.010 174.917 174.900 0.013 0.000 0.977 466 G CA 0.216 45.315 45.100 -0.002 0.000 0.659 466 G HN 0.611 nan 8.290 nan 0.000 0.533 467 K N 1.247 121.682 120.400 0.060 0.000 2.174 467 K HA 0.437 4.756 4.320 -0.002 0.000 0.275 467 K C -2.054 174.628 176.600 0.137 0.000 1.015 467 K CA -2.372 53.959 56.287 0.073 0.000 0.933 467 K CB 1.166 33.705 32.500 0.064 0.000 1.025 467 K HN 0.165 nan 8.250 nan 0.000 0.463 468 P HA -0.002 nan 4.420 nan 0.000 0.268 468 P C -0.449 177.045 177.300 0.323 0.000 1.208 468 P CA -0.103 63.092 63.100 0.160 0.000 0.777 468 P CB 0.446 32.191 31.700 0.074 0.000 0.875 469 W N 1.318 122.664 121.300 0.077 0.000 2.213 469 W HA 0.352 5.010 4.660 -0.003 0.000 0.356 469 W C -0.127 176.445 176.519 0.088 0.000 1.273 469 W CA -0.135 57.294 57.345 0.139 0.000 1.391 469 W CB 0.358 29.995 29.460 0.295 0.000 1.187 469 W HN 0.038 nan 8.180 nan 0.000 0.649 470 V N 0.963 121.025 119.914 0.247 0.000 2.769 470 V HA 0.351 4.469 4.120 -0.002 0.000 0.312 470 V C -0.443 175.742 176.094 0.151 0.000 1.058 470 V CA -1.188 61.191 62.300 0.131 0.000 0.952 470 V CB 1.531 33.371 31.823 0.029 0.000 1.019 470 V HN 0.426 nan 8.190 nan 0.000 0.445 471 Q N 1.755 121.618 119.800 0.104 0.000 2.282 471 Q HA 0.743 5.081 4.340 -0.002 0.000 0.260 471 Q C -0.768 175.246 176.000 0.023 0.000 0.964 471 Q CA -0.672 55.178 55.803 0.078 0.000 0.880 471 Q CB 1.826 30.622 28.738 0.096 0.000 1.286 471 Q HN 0.934 nan 8.270 nan 0.000 0.445 472 A N 2.836 125.644 122.820 -0.020 0.000 2.293 472 A HA 0.686 5.004 4.320 -0.002 0.000 0.312 472 A C -0.242 177.303 177.584 -0.065 0.000 1.309 472 A CA -0.288 51.721 52.037 -0.046 0.000 0.839 472 A CB 0.884 19.836 19.000 -0.080 0.000 1.155 472 A HN 0.735 nan 8.150 nan 0.000 0.501 473 G N 1.677 110.467 108.800 -0.016 0.000 2.335 473 G HA2 0.587 4.546 3.960 -0.002 0.000 0.316 473 G HA3 0.587 4.546 3.960 -0.002 0.000 0.316 473 G C -0.713 174.220 174.900 0.055 0.000 1.129 473 G CA -0.339 44.769 45.100 0.013 0.000 0.899 473 G HN 0.633 nan 8.290 nan 0.000 0.448 474 I N 2.230 122.853 120.570 0.088 0.000 2.533 474 I HA 0.393 4.561 4.170 -0.002 0.000 0.290 474 I C -1.350 174.967 176.117 0.333 0.000 1.056 474 I CA -0.905 60.506 61.300 0.186 0.000 1.057 474 I CB 2.711 40.833 38.000 0.203 0.000 1.240 474 I HN 0.554 nan 8.210 nan 0.000 0.423 475 D N 4.842 125.409 120.400 0.277 0.000 2.601 475 D HA 0.651 5.289 4.640 -0.002 0.000 0.230 475 D C -0.650 175.688 176.300 0.063 0.000 1.106 475 D CA -0.760 53.398 54.000 0.262 0.000 0.873 475 D CB 1.874 42.803 40.800 0.216 0.000 1.515 475 D HN 0.566 nan 8.370 nan 0.000 0.468 476 A N 0.942 123.712 122.820 -0.082 0.000 2.425 476 A HA 0.489 4.807 4.320 -0.002 0.000 0.249 476 A C 0.190 177.747 177.584 -0.045 0.000 1.084 476 A CA -0.403 51.496 52.037 -0.230 0.000 0.781 476 A CB 0.008 18.838 19.000 -0.284 0.000 1.019 476 A HN 0.451 nan 8.150 nan 0.000 0.490 477 S N 1.125 116.802 115.700 -0.040 0.000 2.465 477 S HA 0.457 4.925 4.470 -0.002 0.000 0.279 477 S C 1.182 175.824 174.600 0.070 0.000 1.201 477 S CA 0.358 58.576 58.200 0.030 0.000 1.053 477 S CB 0.906 64.121 63.200 0.025 0.000 0.953 477 S HN 2.009 nan 8.310 nan 0.000 0.488 478 G N 2.531 111.405 108.800 0.123 0.000 2.450 478 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.302 478 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.302 478 G C 0.724 175.735 174.900 0.186 0.000 0.957 478 G CA 0.406 45.625 45.100 0.198 0.000 1.005 478 G HN 0.681 nan 8.290 nan 0.000 0.514 479 L N -0.107 121.208 121.223 0.153 0.000 2.013 479 L HA -0.071 4.268 4.340 -0.002 0.000 0.212 479 L C 2.596 179.605 176.870 0.232 0.000 1.073 479 L CA 3.078 58.012 54.840 0.157 0.000 0.753 479 L CB -0.466 41.670 42.059 0.128 0.000 0.890 479 L HN 0.434 nan 8.230 nan 0.000 0.432 480 E N -0.658 119.700 120.200 0.262 0.000 2.085 480 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 480 E C 2.223 178.989 176.600 0.277 0.000 0.994 480 E CA 1.494 58.069 56.400 0.290 0.000 0.801 480 E CB -0.346 29.532 29.700 0.297 0.000 0.743 480 E HN 0.531 nan 8.360 nan 0.000 0.453 481 L N -0.108 121.266 121.223 0.252 0.000 2.141 481 L HA -0.103 4.236 4.340 -0.002 0.000 0.209 481 L C 2.389 179.411 176.870 0.254 0.000 1.094 481 L CA 1.069 56.039 54.840 0.217 0.000 0.763 481 L CB -0.254 41.879 42.059 0.123 0.000 0.908 481 L HN 0.114 nan 8.230 nan 0.000 0.437 482 R N -1.315 119.332 120.500 0.245 0.000 2.148 482 R HA -0.074 4.264 4.340 -0.002 0.000 0.223 482 R C 2.299 178.809 176.300 0.349 0.000 1.088 482 R CA 1.062 57.322 56.100 0.266 0.000 0.985 482 R CB -0.446 30.000 30.300 0.243 0.000 0.880 482 R HN 0.377 nan 8.270 nan 0.000 0.451 483 C N 0.608 120.148 119.300 0.399 0.000 2.450 483 C HA -0.003 4.455 4.460 -0.002 0.000 0.279 483 C C 2.486 177.730 174.990 0.425 0.000 1.335 483 C CA 0.084 59.387 59.018 0.476 0.000 1.749 483 C CB -0.721 27.338 27.740 0.532 0.000 1.963 483 C HN 0.405 nan 8.230 nan 0.000 0.501 484 L N 1.999 123.439 121.223 0.362 0.000 2.027 484 L HA 0.036 4.375 4.340 -0.002 0.000 0.206 484 L C 2.604 179.605 176.870 0.218 0.000 1.074 484 L CA 2.374 57.393 54.840 0.299 0.000 0.745 484 L CB -1.067 41.116 42.059 0.206 0.000 0.898 484 L HN 0.241 nan 8.230 nan 0.000 0.433 485 A N -1.183 121.790 122.820 0.255 0.000 1.940 485 A HA -0.341 3.978 4.320 -0.002 0.000 0.219 485 A C 2.279 179.910 177.584 0.078 0.000 1.176 485 A CA 2.022 54.215 52.037 0.260 0.000 0.631 485 A CB -1.149 18.040 19.000 0.315 0.000 0.814 485 A HN 0.781 nan 8.150 nan 0.000 0.446 486 H N -1.511 117.463 119.070 -0.159 0.000 2.293 486 H HA -0.127 4.428 4.556 -0.002 0.000 0.300 486 H C 1.518 176.590 175.328 -0.426 0.000 1.082 486 H CA 2.218 57.948 56.048 -0.530 0.000 1.308 486 H CB -0.434 28.498 29.762 -1.383 0.000 1.375 486 H HN 0.406 nan 8.280 nan 0.000 0.495 487 F N 0.649 120.460 119.950 -0.232 0.000 2.451 487 F HA -0.098 4.427 4.527 -0.003 0.000 0.299 487 F C 2.333 178.111 175.800 -0.037 0.000 1.101 487 F CA 1.201 59.094 58.000 -0.178 0.000 1.436 487 F CB -0.318 38.705 39.000 0.038 0.000 1.074 487 F HN 0.392 nan 8.300 nan 0.000 0.553 488 M N -1.947 117.741 119.600 0.147 0.000 2.428 488 M HA 0.418 4.897 4.480 -0.002 0.000 0.239 488 M C 1.843 178.217 176.300 0.123 0.000 1.121 488 M CA 0.771 56.212 55.300 0.235 0.000 1.019 488 M CB -0.591 32.055 32.600 0.077 0.000 1.485 488 M HN -0.036 nan 8.290 nan 0.000 0.484 489 A N 2.164 124.951 122.820 -0.055 0.000 2.019 489 A HA -0.132 4.186 4.320 -0.002 0.000 0.219 489 A C 2.383 179.867 177.584 -0.166 0.000 1.164 489 A CA 1.557 53.535 52.037 -0.100 0.000 0.644 489 A CB -0.791 18.105 19.000 -0.172 0.000 0.805 489 A HN 0.683 nan 8.150 nan 0.000 0.449 490 R N -1.630 118.687 120.500 -0.304 0.000 2.237 490 R HA -0.068 4.270 4.340 -0.002 0.000 0.219 490 R C 0.892 176.835 176.300 -0.595 0.000 1.080 490 R CA 1.518 57.314 56.100 -0.507 0.000 0.995 490 R CB -0.222 29.639 30.300 -0.731 0.000 0.875 490 R HN 0.499 nan 8.270 nan 0.000 0.462 491 F N 0.083 119.997 119.950 -0.059 0.000 2.553 491 F HA 0.110 4.635 4.527 -0.003 0.000 0.282 491 F C 1.589 177.362 175.800 -0.046 0.000 1.089 491 F CA 0.226 58.196 58.000 -0.050 0.000 1.411 491 F CB 0.150 39.118 39.000 -0.053 0.000 1.125 491 F HN 0.098 nan 8.300 nan 0.000 0.610 492 D N -1.622 118.851 120.400 0.123 0.000 2.395 492 D HA 0.002 4.641 4.640 -0.002 0.000 0.213 492 D C -0.156 176.160 176.300 0.027 0.000 1.110 492 D CA 0.112 54.153 54.000 0.069 0.000 0.835 492 D CB -0.682 40.167 40.800 0.081 0.000 0.965 492 D HN 0.077 nan 8.370 nan 0.000 0.505 493 N N 0.591 119.285 118.700 -0.010 0.000 2.725 493 N HA -0.178 4.561 4.740 -0.002 0.000 0.249 493 N C 1.128 176.626 175.510 -0.020 0.000 1.103 493 N CA 1.281 54.311 53.050 -0.034 0.000 0.707 493 N CB -1.573 36.894 38.487 -0.033 0.000 1.043 493 N HN 0.654 nan 8.380 nan 0.000 0.553 494 G N -0.359 108.442 108.800 0.001 0.000 2.175 494 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.244 494 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.244 494 G C 0.626 175.577 174.900 0.085 0.000 0.982 494 G CA 1.054 46.173 45.100 0.032 0.000 0.641 494 G HN 0.582 nan 8.290 nan 0.000 0.527 495 E N -0.698 119.550 120.200 0.081 0.000 2.049 495 E HA -0.216 4.133 4.350 -0.002 0.000 0.198 495 E C 1.943 178.639 176.600 0.160 0.000 1.007 495 E CA 1.625 58.089 56.400 0.107 0.000 0.809 495 E CB -0.198 29.551 29.700 0.082 0.000 0.749 495 E HN 0.637 nan 8.360 nan 0.000 0.450 496 Y N 0.361 120.680 120.300 0.033 0.000 2.224 496 Y HA -0.174 4.374 4.550 -0.003 0.000 0.289 496 Y C 2.112 178.029 175.900 0.027 0.000 1.146 496 Y CA 1.613 59.725 58.100 0.020 0.000 1.182 496 Y CB -0.462 38.004 38.460 0.010 0.000 0.983 496 Y HN 0.214 nan 8.280 nan 0.000 0.524 497 A N -1.050 121.863 122.820 0.155 0.000 1.898 497 A HA -0.257 4.062 4.320 -0.002 0.000 0.216 497 A C 2.006 179.612 177.584 0.036 0.000 1.181 497 A CA 1.911 54.000 52.037 0.086 0.000 0.620 497 A CB -1.221 17.838 19.000 0.098 0.000 0.819 497 A HN 0.673 nan 8.150 nan 0.000 0.442 498 H N -0.348 118.715 119.070 -0.013 0.000 2.352 498 H HA -0.153 4.402 4.556 -0.002 0.000 0.299 498 H C 1.964 177.257 175.328 -0.059 0.000 1.097 498 H CA 2.107 58.140 56.048 -0.025 0.000 1.311 498 H CB -0.052 29.701 29.762 -0.016 0.000 1.377 498 H HN 0.498 nan 8.280 nan 0.000 0.504 499 E N 0.202 120.334 120.200 -0.113 0.000 2.150 499 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 499 E C 2.215 178.662 176.600 -0.255 0.000 0.985 499 E CA 1.217 57.495 56.400 -0.204 0.000 0.814 499 E CB -0.307 29.270 29.700 -0.205 0.000 0.752 499 E HN 0.655 nan 8.360 nan 0.000 0.466 500 I N -0.283 120.133 120.570 -0.256 0.000 2.226 500 I HA -0.246 3.922 4.170 -0.002 0.000 0.245 500 I C 1.261 177.289 176.117 -0.147 0.000 1.100 500 I CA 0.869 62.040 61.300 -0.214 0.000 1.374 500 I CB -0.059 37.852 38.000 -0.149 0.000 1.057 500 I HN 0.144 nan 8.210 nan 0.000 0.413 501 L N 0.096 121.231 121.223 -0.146 0.000 2.607 501 L HA 0.124 4.463 4.340 -0.002 0.000 0.228 501 L C 1.003 177.776 176.870 -0.163 0.000 1.123 501 L CA 0.704 55.472 54.840 -0.119 0.000 0.890 501 L CB -0.266 41.748 42.059 -0.075 0.000 1.103 501 L HN 0.210 nan 8.230 nan 0.000 0.468 502 N N -1.457 117.093 118.700 -0.251 0.000 2.082 502 N HA 0.260 4.999 4.740 -0.002 0.000 0.228 502 N C 0.633 176.033 175.510 -0.183 0.000 1.341 502 N CA 0.709 53.607 53.050 -0.255 0.000 0.873 502 N CB 1.966 40.166 38.487 -0.477 0.000 1.137 502 N HN 0.266 nan 8.380 nan 0.000 0.505 503 G N 0.026 108.727 108.800 -0.165 0.000 3.187 503 G HA2 0.481 4.440 3.960 -0.002 0.000 0.175 503 G HA3 0.481 4.440 3.960 -0.002 0.000 0.175 503 G C -1.622 173.225 174.900 -0.088 0.000 1.112 503 G CA 0.331 45.368 45.100 -0.106 0.000 0.821 503 G HN 0.026 nan 8.290 nan 0.000 0.636 504 D N 0.085 120.436 120.400 -0.082 0.000 2.364 504 D HA 0.473 5.112 4.640 -0.002 0.000 0.251 504 D C 1.150 177.385 176.300 -0.108 0.000 1.282 504 D CA -0.017 53.945 54.000 -0.064 0.000 0.927 504 D CB 0.551 41.350 40.800 -0.003 0.000 1.267 504 D HN 0.665 nan 8.370 nan 0.000 0.531 505 I N -2.171 118.258 120.570 -0.234 0.000 2.454 505 I HA -0.111 4.057 4.170 -0.002 0.000 0.254 505 I C 1.979 177.971 176.117 -0.210 0.000 1.156 505 I CA 1.120 62.227 61.300 -0.323 0.000 1.433 505 I CB -0.713 36.953 38.000 -0.557 0.000 1.082 505 I HN 0.508 nan 8.210 nan 0.000 0.432 506 H N 1.223 120.264 119.070 -0.048 0.000 2.423 506 H HA -0.043 4.512 4.556 -0.002 0.000 0.297 506 H C 2.446 177.779 175.328 0.009 0.000 1.075 506 H CA 2.160 58.200 56.048 -0.013 0.000 1.342 506 H CB -0.479 29.280 29.762 -0.004 0.000 1.395 506 H HN 0.606 nan 8.280 nan 0.000 0.530 507 T N -1.308 113.309 114.554 0.105 0.000 2.896 507 T HA -0.069 4.280 4.350 -0.002 0.000 0.263 507 T C 2.029 176.760 174.700 0.052 0.000 1.050 507 T CA 1.024 63.164 62.100 0.066 0.000 1.140 507 T CB 0.182 69.074 68.868 0.040 0.000 0.877 507 T HN 0.212 nan 8.240 nan 0.000 0.457 508 K N 1.148 121.566 120.400 0.030 0.000 2.097 508 K HA -0.091 4.227 4.320 -0.002 0.000 0.206 508 K C 2.132 178.793 176.600 0.101 0.000 1.049 508 K CA 1.422 57.729 56.287 0.033 0.000 0.933 508 K CB -0.152 32.334 32.500 -0.022 0.000 0.717 508 K HN 0.253 nan 8.250 nan 0.000 0.442 509 N N 0.453 119.248 118.700 0.159 0.000 2.216 509 N HA -0.151 4.587 4.740 -0.002 0.000 0.183 509 N C 2.219 177.861 175.510 0.220 0.000 1.017 509 N CA 1.461 54.709 53.050 0.330 0.000 0.861 509 N CB -0.475 38.232 38.487 0.366 0.000 0.986 509 N HN 0.430 nan 8.380 nan 0.000 0.428 510 Q N 1.667 121.538 119.800 0.118 0.000 2.045 510 Q HA -0.104 4.235 4.340 -0.002 0.000 0.206 510 Q C 2.232 178.249 176.000 0.030 0.000 0.991 510 Q CA 1.671 57.501 55.803 0.045 0.000 0.851 510 Q CB -1.135 27.628 28.738 0.042 0.000 0.911 510 Q HN 0.444 nan 8.270 nan 0.000 0.418 511 I N 0.595 121.190 120.570 0.042 0.000 2.163 511 I HA -0.252 3.917 4.170 -0.002 0.000 0.243 511 I C 2.925 179.061 176.117 0.031 0.000 1.085 511 I CA 1.158 62.473 61.300 0.026 0.000 1.347 511 I CB -0.467 37.546 38.000 0.022 0.000 1.044 511 I HN 0.487 nan 8.210 nan 0.000 0.408 512 A N 0.515 123.374 122.820 0.065 0.000 1.978 512 A HA -0.116 4.202 4.320 -0.002 0.000 0.220 512 A C 2.374 180.026 177.584 0.113 0.000 1.170 512 A CA 1.962 54.035 52.037 0.060 0.000 0.636 512 A CB -0.609 18.404 19.000 0.021 0.000 0.810 512 A HN 0.483 nan 8.150 nan 0.000 0.448 513 A N -2.341 120.547 122.820 0.113 0.000 2.147 513 A HA 0.313 4.632 4.320 -0.002 0.000 0.211 513 A C 0.879 178.405 177.584 -0.097 0.000 1.160 513 A CA 1.031 53.037 52.037 -0.051 0.000 0.781 513 A CB 0.026 18.772 19.000 -0.423 0.000 0.842 513 A HN 0.354 nan 8.150 nan 0.000 0.475 514 E N -1.651 118.519 120.200 -0.050 0.000 3.801 514 E HA -0.185 4.164 4.350 -0.002 0.000 0.319 514 E C -0.239 176.324 176.600 -0.062 0.000 0.784 514 E CA 0.630 57.004 56.400 -0.044 0.000 1.183 514 E CB -2.520 27.158 29.700 -0.037 0.000 1.601 514 E HN 0.642 nan 8.360 nan 0.000 0.441 515 L N 1.109 122.273 121.223 -0.098 0.000 2.483 515 L HA 0.001 4.339 4.340 -0.002 0.000 0.276 515 L C -0.551 176.291 176.870 -0.046 0.000 1.213 515 L CA -0.935 53.848 54.840 -0.096 0.000 0.843 515 L CB -0.192 41.783 42.059 -0.140 0.000 1.107 515 L HN -0.124 nan 8.230 nan 0.000 0.487 516 P HA -0.122 nan 4.420 nan 0.000 0.201 516 P C 0.403 177.698 177.300 -0.008 0.000 1.046 516 P CA 1.087 64.177 63.100 -0.016 0.000 0.942 516 P CB -0.067 31.626 31.700 -0.012 0.000 0.733 517 T N -3.329 111.222 114.554 -0.004 0.000 2.810 517 T HA 0.296 4.644 4.350 -0.002 0.000 0.277 517 T C 1.111 175.816 174.700 0.007 0.000 0.973 517 T CA -0.635 61.466 62.100 0.002 0.000 0.949 517 T CB 1.032 69.902 68.868 0.003 0.000 1.075 517 T HN -0.044 nan 8.240 nan 0.000 0.537 518 R N -0.120 120.387 120.500 0.012 0.000 2.161 518 R HA 0.050 4.388 4.340 -0.002 0.000 0.213 518 R C 2.388 178.688 176.300 -0.000 0.000 1.055 518 R CA 1.347 57.460 56.100 0.022 0.000 0.996 518 R CB -0.964 29.353 30.300 0.029 0.000 0.901 518 R HN 0.902 nan 8.270 nan 0.000 0.456 519 D N -0.149 120.245 120.400 -0.009 0.000 2.269 519 D HA -0.082 4.556 4.640 -0.002 0.000 0.208 519 D C 1.399 177.699 176.300 0.001 0.000 0.963 519 D CA 1.043 55.030 54.000 -0.022 0.000 0.864 519 D CB -0.590 40.204 40.800 -0.011 0.000 0.936 519 D HN 0.532 nan 8.370 nan 0.000 0.505 520 N N -0.139 118.569 118.700 0.013 0.000 2.188 520 N HA -0.002 4.737 4.740 -0.002 0.000 0.184 520 N C 2.360 177.911 175.510 0.068 0.000 1.018 520 N CA 0.908 53.977 53.050 0.031 0.000 0.858 520 N CB -0.039 38.452 38.487 0.007 0.000 0.989 520 N HN 0.421 nan 8.380 nan 0.000 0.426 521 A N 2.059 124.914 122.820 0.058 0.000 1.877 521 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 521 A C 2.004 179.662 177.584 0.123 0.000 1.186 521 A CA 1.293 53.402 52.037 0.120 0.000 0.620 521 A CB -0.305 18.771 19.000 0.128 0.000 0.822 521 A HN 0.183 nan 8.150 nan 0.000 0.443 522 K N -0.992 119.405 120.400 -0.005 0.000 2.103 522 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 522 K C 2.295 178.968 176.600 0.121 0.000 1.048 522 K CA 1.783 58.021 56.287 -0.081 0.000 0.930 522 K CB -0.676 31.684 32.500 -0.233 0.000 0.716 522 K HN 0.627 nan 8.250 nan 0.000 0.444 523 T N 0.697 115.315 114.554 0.107 0.000 2.812 523 T HA -0.127 4.221 4.350 -0.002 0.000 0.264 523 T C 1.677 176.448 174.700 0.118 0.000 1.042 523 T CA 0.864 63.038 62.100 0.122 0.000 1.140 523 T CB -0.321 68.604 68.868 0.095 0.000 0.870 523 T HN 0.079 nan 8.240 nan 0.000 0.445 524 F N 1.161 121.096 119.950 -0.025 0.000 2.075 524 F HA 0.037 4.563 4.527 -0.002 0.000 0.297 524 F C 2.002 177.749 175.800 -0.089 0.000 1.113 524 F CA 0.992 58.951 58.000 -0.068 0.000 1.218 524 F CB -0.427 38.488 39.000 -0.142 0.000 0.984 524 F HN 0.166 nan 8.300 nan 0.000 0.472 525 I N -0.238 120.161 120.570 -0.284 0.000 2.113 525 I HA -0.285 3.883 4.170 -0.002 0.000 0.238 525 I C 2.082 178.022 176.117 -0.295 0.000 1.070 525 I CA 1.703 62.744 61.300 -0.432 0.000 1.332 525 I CB -1.007 36.818 38.000 -0.291 0.000 1.044 525 I HN 0.170 nan 8.210 nan 0.000 0.402 526 Y N 0.725 120.952 120.300 -0.121 0.000 2.315 526 Y HA -0.093 4.456 4.550 -0.002 0.000 0.288 526 Y C 2.511 178.237 175.900 -0.290 0.000 1.154 526 Y CA 1.216 59.176 58.100 -0.235 0.000 1.229 526 Y CB -1.337 37.009 38.460 -0.191 0.000 0.980 526 Y HN 0.245 nan 8.280 nan 0.000 0.540 527 G N -1.369 107.402 108.800 -0.047 0.000 2.411 527 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.213 527 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.213 527 G C 1.567 176.420 174.900 -0.078 0.000 1.166 527 G CA 0.396 45.474 45.100 -0.036 0.000 0.802 527 G HN 0.409 nan 8.290 nan 0.000 0.533 528 F N 1.421 121.122 119.950 -0.414 0.000 2.250 528 F HA 0.014 4.540 4.527 -0.002 0.000 0.301 528 F C 2.063 177.745 175.800 -0.196 0.000 1.077 528 F CA 1.140 58.877 58.000 -0.440 0.000 1.348 528 F CB 0.043 38.541 39.000 -0.837 0.000 1.040 528 F HN 0.043 nan 8.300 nan 0.000 0.509 529 L N -1.486 119.789 121.223 0.086 0.000 2.446 529 L HA -0.051 4.287 4.340 -0.002 0.000 0.219 529 L C 0.874 177.889 176.870 0.242 0.000 1.116 529 L CA 0.407 55.323 54.840 0.127 0.000 0.844 529 L CB -0.455 41.673 42.059 0.114 0.000 0.970 529 L HN 0.138 nan 8.230 nan 0.000 0.457 530 Y N 0.063 120.366 120.300 0.006 0.000 2.751 530 Y HA 0.324 4.872 4.550 -0.002 0.000 0.289 530 Y C 1.469 177.340 175.900 -0.049 0.000 1.110 530 Y CA -0.302 57.794 58.100 -0.008 0.000 1.251 530 Y CB 0.509 38.980 38.460 0.018 0.000 1.178 530 Y HN 0.283 nan 8.280 nan 0.000 0.540 531 G N 1.488 110.313 108.800 0.041 0.000 2.728 531 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.269 531 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.269 531 G C 0.145 175.010 174.900 -0.059 0.000 1.334 531 G CA -0.218 44.860 45.100 -0.038 0.000 0.974 531 G HN 1.262 nan 8.290 nan 0.000 0.550 532 A N -1.615 121.197 122.820 -0.013 0.000 2.459 532 A HA 0.470 4.788 4.320 -0.002 0.000 0.685 532 A C 1.350 178.924 177.584 -0.017 0.000 0.157 532 A CA 1.717 53.751 52.037 -0.005 0.000 0.058 532 A CB -1.236 17.766 19.000 0.003 0.000 3.969 532 A HN 2.736 nan 8.150 nan 0.000 0.548 533 G N -0.816 107.989 108.800 0.009 0.000 2.735 533 G HA2 0.565 4.523 3.960 -0.002 0.000 0.301 533 G HA3 0.565 4.523 3.960 -0.002 0.000 0.301 533 G C 0.173 175.097 174.900 0.040 0.000 1.279 533 G CA 0.438 45.547 45.100 0.015 0.000 1.019 533 G HN 0.754 nan 8.290 nan 0.000 0.497 534 D N -0.142 120.285 120.400 0.046 0.000 2.158 534 D HA -0.032 4.606 4.640 -0.002 0.000 0.197 534 D C 2.514 178.851 176.300 0.060 0.000 0.995 534 D CA 1.829 55.867 54.000 0.063 0.000 0.846 534 D CB -0.273 40.558 40.800 0.053 0.000 0.941 534 D HN 0.632 nan 8.370 nan 0.000 0.456 535 E N 1.163 121.392 120.200 0.048 0.000 2.017 535 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 535 E C 2.229 178.859 176.600 0.051 0.000 0.997 535 E CA 2.365 58.792 56.400 0.045 0.000 0.804 535 E CB -1.255 28.468 29.700 0.039 0.000 0.757 535 E HN 0.474 nan 8.360 nan 0.000 0.448 536 K N -0.022 120.409 120.400 0.051 0.000 2.097 536 K HA 0.205 4.524 4.320 -0.002 0.000 0.206 536 K C 2.644 179.289 176.600 0.076 0.000 1.049 536 K CA 2.461 58.781 56.287 0.055 0.000 0.933 536 K CB -1.643 30.886 32.500 0.048 0.000 0.717 536 K HN 1.089 nan 8.250 nan 0.000 0.442 537 I N 0.806 121.433 120.570 0.094 0.000 2.113 537 I HA 0.103 4.272 4.170 -0.002 0.000 0.238 537 I C 2.887 179.082 176.117 0.129 0.000 1.070 537 I CA 2.357 63.751 61.300 0.156 0.000 1.332 537 I CB -1.694 36.428 38.000 0.204 0.000 1.044 537 I HN 0.463 nan 8.210 nan 0.000 0.402 538 G N -0.564 108.291 108.800 0.091 0.000 2.470 538 G HA2 -0.040 3.918 3.960 -0.002 0.000 0.220 538 G HA3 -0.040 3.918 3.960 -0.002 0.000 0.220 538 G C 1.610 176.540 174.900 0.049 0.000 1.121 538 G CA 2.235 47.370 45.100 0.059 0.000 0.766 538 G HN 1.103 nan 8.290 nan 0.000 0.553 539 Q N 0.303 120.135 119.800 0.054 0.000 1.858 539 Q HA -0.054 4.285 4.340 -0.002 0.000 0.240 539 Q C 2.948 178.973 176.000 0.041 0.000 1.014 539 Q CA 3.060 58.890 55.803 0.045 0.000 0.884 539 Q CB -1.375 27.391 28.738 0.046 0.000 0.957 539 Q HN 1.162 nan 8.270 nan 0.000 0.419 540 I N 0.297 120.895 120.570 0.048 0.000 2.800 540 I HA 0.393 4.561 4.170 -0.002 0.000 0.266 540 I C 2.316 178.454 176.117 0.035 0.000 1.249 540 I CA 1.679 63.004 61.300 0.042 0.000 1.458 540 I CB -1.915 36.116 38.000 0.051 0.000 1.093 540 I HN 1.015 nan 8.210 nan 0.000 0.466 541 V N 1.204 121.139 119.914 0.036 0.000 2.031 541 V HA 0.483 4.601 4.120 -0.002 0.000 0.269 541 V C 1.761 177.859 176.094 0.007 0.000 1.799 541 V CA 0.998 63.306 62.300 0.014 0.000 1.717 541 V CB -1.853 29.975 31.823 0.008 0.000 1.518 541 V HN 1.870 nan 8.190 nan 0.000 0.499 542 G N 0.745 109.550 108.800 0.009 0.000 3.909 542 G HA2 0.039 3.997 3.960 -0.002 0.000 0.218 542 G HA3 0.039 3.997 3.960 -0.002 0.000 0.218 542 G C 0.881 175.788 174.900 0.013 0.000 1.404 542 G CA 1.519 46.624 45.100 0.008 0.000 0.905 542 G HN 2.284 nan 8.290 nan 0.000 0.589 543 A N -1.637 121.192 122.820 0.015 0.000 3.447 543 A HA 0.584 4.903 4.320 -0.002 0.000 0.160 543 A C 2.029 179.626 177.584 0.021 0.000 1.326 543 A CA 1.447 53.495 52.037 0.019 0.000 1.399 543 A CB -0.955 18.054 19.000 0.016 0.000 1.167 543 A HN 2.260 nan 8.150 nan 0.000 0.527 544 G N 2.248 111.059 108.800 0.018 0.000 2.681 544 G HA2 0.390 4.349 3.960 -0.002 0.000 0.303 544 G HA3 0.390 4.349 3.960 -0.002 0.000 0.303 544 G C 0.517 175.432 174.900 0.025 0.000 0.528 544 G CA 1.658 46.769 45.100 0.020 0.000 1.476 544 G HN 1.223 nan 8.290 nan 0.000 0.288 545 K N 0.985 121.402 120.400 0.029 0.000 2.343 545 K HA 0.708 5.026 4.320 -0.002 0.000 0.250 545 K C 1.214 177.834 176.600 0.033 0.000 1.087 545 K CA 1.800 58.108 56.287 0.034 0.000 0.853 545 K CB -0.962 31.559 32.500 0.035 0.000 1.133 545 K HN 2.326 nan 8.250 nan 0.000 0.509 546 E N -2.791 117.431 120.200 0.036 0.000 3.911 546 E HA 0.122 4.470 4.350 -0.002 0.000 0.227 546 E C 1.376 177.996 176.600 0.035 0.000 1.503 546 E CA 3.404 59.825 56.400 0.034 0.000 2.398 546 E CB -2.150 27.568 29.700 0.029 0.000 2.117 546 E HN 2.525 nan 8.360 nan 0.000 0.454 547 R N -1.271 119.248 120.500 0.031 0.000 3.108 547 R HA -0.034 4.304 4.340 -0.002 0.000 0.226 547 R C 1.880 178.201 176.300 0.034 0.000 0.875 547 R CA 2.558 58.675 56.100 0.029 0.000 0.595 547 R CB -2.505 27.808 30.300 0.022 0.000 1.074 547 R HN 2.301 nan 8.270 nan 0.000 0.492 548 G N -2.153 106.675 108.800 0.046 0.000 3.609 548 G HA2 0.426 4.384 3.960 -0.002 0.000 0.280 548 G HA3 0.426 4.384 3.960 -0.002 0.000 0.280 548 G C 1.246 176.194 174.900 0.081 0.000 1.155 548 G CA 0.842 45.979 45.100 0.062 0.000 0.876 548 G HN 1.000 nan 8.290 nan 0.000 0.535 549 K N -0.699 119.739 120.400 0.064 0.000 2.334 549 K HA 0.471 4.789 4.320 -0.002 0.000 0.195 549 K C 2.032 178.675 176.600 0.072 0.000 1.045 549 K CA 1.274 57.605 56.287 0.073 0.000 1.004 549 K CB -0.559 31.972 32.500 0.052 0.000 0.837 549 K HN 0.455 nan 8.250 nan 0.000 0.510 550 E N 0.480 120.710 120.200 0.050 0.000 2.072 550 E HA 0.218 4.567 4.350 -0.002 0.000 0.190 550 E C 2.534 179.155 176.600 0.034 0.000 0.982 550 E CA 1.533 57.955 56.400 0.037 0.000 0.803 550 E CB -1.325 28.387 29.700 0.019 0.000 0.755 550 E HN 0.795 nan 8.360 nan 0.000 0.453 551 L N 0.644 121.877 121.223 0.017 0.000 2.056 551 L HA 0.282 4.621 4.340 -0.002 0.000 0.207 551 L C 2.996 179.880 176.870 0.024 0.000 1.078 551 L CA 3.014 57.821 54.840 -0.054 0.000 0.749 551 L CB -1.992 39.993 42.059 -0.123 0.000 0.901 551 L HN 0.683 nan 8.230 nan 0.000 0.433 552 K N 0.145 120.647 120.400 0.171 0.000 2.525 552 K HA 0.292 4.611 4.320 -0.002 0.000 0.192 552 K C 2.217 179.001 176.600 0.306 0.000 1.029 552 K CA 1.622 58.123 56.287 0.358 0.000 1.029 552 K CB -1.155 31.551 32.500 0.343 0.000 0.814 552 K HN 0.900 nan 8.250 nan 0.000 0.503 553 K N -0.036 120.477 120.400 0.187 0.000 2.286 553 K HA 0.268 4.587 4.320 -0.002 0.000 0.203 553 K C 2.615 179.282 176.600 0.112 0.000 1.078 553 K CA 1.136 57.505 56.287 0.136 0.000 0.957 553 K CB -0.973 31.576 32.500 0.081 0.000 1.018 553 K HN 0.521 nan 8.250 nan 0.000 0.484 554 K N 0.419 120.872 120.400 0.089 0.000 2.280 554 K HA 0.053 4.371 4.320 -0.002 0.000 0.202 554 K C 1.952 178.600 176.600 0.081 0.000 1.047 554 K CA 1.560 57.880 56.287 0.055 0.000 0.942 554 K CB -0.975 31.541 32.500 0.027 0.000 0.739 554 K HN 0.489 nan 8.250 nan 0.000 0.457 555 F N 0.938 120.879 119.950 -0.015 0.000 2.074 555 F HA 0.080 4.606 4.527 -0.002 0.000 0.293 555 F C 1.932 177.735 175.800 0.005 0.000 1.116 555 F CA 1.211 59.208 58.000 -0.006 0.000 1.212 555 F CB -0.148 38.897 39.000 0.075 0.000 0.998 555 F HN 0.047 nan 8.300 nan 0.000 0.471 556 L N 0.317 121.552 121.223 0.020 0.000 2.353 556 L HA -0.120 4.218 4.340 -0.002 0.000 0.220 556 L C 2.641 179.432 176.870 -0.132 0.000 1.133 556 L CA 1.258 56.037 54.840 -0.101 0.000 0.798 556 L CB -1.429 40.679 42.059 0.082 0.000 0.922 556 L HN 0.425 nan 8.230 nan 0.000 0.445 557 E N 0.342 120.491 120.200 -0.085 0.000 2.076 557 E HA -0.120 4.229 4.350 -0.002 0.000 0.190 557 E C 1.592 178.127 176.600 -0.109 0.000 0.979 557 E CA 1.088 57.444 56.400 -0.073 0.000 0.807 557 E CB -0.407 29.274 29.700 -0.032 0.000 0.761 557 E HN 0.513 nan 8.360 nan 0.000 0.454 558 N N 0.282 118.895 118.700 -0.145 0.000 2.314 558 N HA 0.034 4.773 4.740 -0.002 0.000 0.200 558 N C -0.372 175.004 175.510 -0.223 0.000 1.135 558 N CA 0.593 53.556 53.050 -0.144 0.000 0.835 558 N CB 1.254 39.682 38.487 -0.099 0.000 0.989 558 N HN 0.287 nan 8.380 nan 0.000 0.478 559 T N 0.721 115.084 114.554 -0.320 0.000 3.954 559 T HA 0.142 4.491 4.350 -0.002 0.000 0.226 559 T C -1.899 172.624 174.700 -0.295 0.000 1.049 559 T CA -0.727 61.149 62.100 -0.374 0.000 1.481 559 T CB 1.892 70.318 68.868 -0.738 0.000 0.853 559 T HN 0.005 nan 8.240 nan 0.000 0.632 560 P HA -0.169 nan 4.420 nan 0.000 0.218 560 P C 1.612 178.800 177.300 -0.187 0.000 1.146 560 P CA 0.998 64.003 63.100 -0.159 0.000 0.813 560 P CB 0.180 31.817 31.700 -0.105 0.000 0.778 561 A N 0.056 122.773 122.820 -0.172 0.000 1.933 561 A HA -0.156 4.162 4.320 -0.002 0.000 0.218 561 A C 2.390 179.801 177.584 -0.288 0.000 1.175 561 A CA 1.341 53.275 52.037 -0.172 0.000 0.628 561 A CB -1.423 17.543 19.000 -0.056 0.000 0.814 561 A HN 0.149 nan 8.150 nan 0.000 0.444 562 I N -0.423 119.987 120.570 -0.267 0.000 2.163 562 I HA -0.268 3.900 4.170 -0.002 0.000 0.240 562 I C 3.015 179.015 176.117 -0.195 0.000 1.081 562 I CA 1.068 62.239 61.300 -0.215 0.000 1.353 562 I CB -0.461 37.423 38.000 -0.195 0.000 1.054 562 I HN 0.362 nan 8.210 nan 0.000 0.407 563 A N 0.863 123.574 122.820 -0.182 0.000 1.908 563 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 563 A C 2.535 179.970 177.584 -0.248 0.000 1.181 563 A CA 2.041 53.988 52.037 -0.149 0.000 0.627 563 A CB -0.839 18.090 19.000 -0.118 0.000 0.818 563 A HN 0.462 nan 8.150 nan 0.000 0.445 564 A N -0.499 122.085 122.820 -0.393 0.000 1.902 564 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 564 A C 2.124 179.176 177.584 -0.887 0.000 1.181 564 A CA 1.746 53.405 52.037 -0.629 0.000 0.623 564 A CB -0.656 17.854 19.000 -0.818 0.000 0.818 564 A HN 0.769 nan 8.150 nan 0.000 0.443 565 L N 0.036 120.711 121.223 -0.914 0.000 2.042 565 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 565 L C 2.405 179.144 176.870 -0.218 0.000 1.076 565 L CA 2.065 56.599 54.840 -0.510 0.000 0.749 565 L CB -0.637 41.319 42.059 -0.171 0.000 0.893 565 L HN 0.366 nan 8.230 nan 0.000 0.432 566 R N -0.473 119.917 120.500 -0.183 0.000 2.081 566 R HA -0.152 4.186 4.340 -0.002 0.000 0.235 566 R C 2.161 178.400 176.300 -0.103 0.000 1.131 566 R CA 1.722 57.761 56.100 -0.103 0.000 0.960 566 R CB -0.378 29.881 30.300 -0.069 0.000 0.856 566 R HN 0.552 nan 8.270 nan 0.000 0.436 567 E N 0.321 120.440 120.200 -0.136 0.000 2.077 567 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 567 E C 2.148 178.709 176.600 -0.065 0.000 0.989 567 E CA 1.751 58.090 56.400 -0.101 0.000 0.800 567 E CB -0.034 29.598 29.700 -0.113 0.000 0.746 567 E HN 0.362 nan 8.360 nan 0.000 0.452 568 S N 0.953 116.624 115.700 -0.050 0.000 2.383 568 S HA -0.122 4.347 4.470 -0.002 0.000 0.227 568 S C 2.102 176.708 174.600 0.010 0.000 1.026 568 S CA 0.659 58.881 58.200 0.037 0.000 0.981 568 S CB -0.495 62.828 63.200 0.206 0.000 0.818 568 S HN 0.165 nan 8.310 nan 0.000 0.472 569 I N 1.619 122.179 120.570 -0.015 0.000 2.208 569 I HA -0.192 3.976 4.170 -0.002 0.000 0.245 569 I C 2.919 179.012 176.117 -0.039 0.000 1.097 569 I CA 1.295 62.575 61.300 -0.033 0.000 1.363 569 I CB -0.380 37.589 38.000 -0.052 0.000 1.051 569 I HN 0.329 nan 8.210 nan 0.000 0.413 570 Q N 0.332 120.102 119.800 -0.050 0.000 2.083 570 Q HA -0.202 4.136 4.340 -0.002 0.000 0.198 570 Q C 2.481 178.441 176.000 -0.067 0.000 0.969 570 Q CA 1.959 57.722 55.803 -0.067 0.000 0.838 570 Q CB -0.800 27.889 28.738 -0.083 0.000 0.900 570 Q HN 0.705 nan 8.270 nan 0.000 0.436 571 Q N 0.532 120.301 119.800 -0.052 0.000 2.368 571 Q HA -0.093 4.246 4.340 -0.002 0.000 0.210 571 Q C 1.901 177.874 176.000 -0.045 0.000 0.982 571 Q CA 1.813 57.589 55.803 -0.045 0.000 0.884 571 Q CB -0.910 27.812 28.738 -0.026 0.000 0.933 571 Q HN 0.449 nan 8.270 nan 0.000 0.460 572 T N -0.156 114.370 114.554 -0.047 0.000 3.031 572 T HA 0.213 4.562 4.350 -0.002 0.000 0.254 572 T C 1.782 176.438 174.700 -0.073 0.000 1.060 572 T CA 0.881 62.941 62.100 -0.066 0.000 1.135 572 T CB 0.069 68.895 68.868 -0.070 0.000 0.896 572 T HN 0.500 nan 8.240 nan 0.000 0.472 573 L N 0.673 121.877 121.223 -0.032 0.000 2.425 573 L HA 0.284 4.622 4.340 -0.002 0.000 0.215 573 L C 0.881 177.781 176.870 0.049 0.000 1.065 573 L CA 0.063 54.943 54.840 0.067 0.000 0.842 573 L CB 0.171 42.336 42.059 0.176 0.000 1.033 573 L HN 0.133 nan 8.230 nan 0.000 0.474 574 V N -2.387 117.464 119.914 -0.105 0.000 3.204 574 V HA 0.710 4.828 4.120 -0.002 0.000 0.308 574 V C -1.004 175.007 176.094 -0.139 0.000 1.324 574 V CA -0.755 61.421 62.300 -0.206 0.000 1.042 574 V CB 1.642 33.219 31.823 -0.410 0.000 1.167 574 V HN 0.315 nan 8.190 nan 0.000 0.478 588 W N 2.564 123.856 121.300 -0.012 0.000 2.606 588 W HA 0.460 5.119 4.660 -0.002 0.000 0.332 588 W C 1.196 177.692 176.519 -0.038 0.000 1.052 588 W CA -0.637 56.690 57.345 -0.030 0.000 1.223 588 W CB 1.385 30.831 29.460 -0.023 0.000 1.383 588 W HN 0.661 nan 8.180 nan 0.000 0.524 589 K N 0.934 121.439 120.400 0.175 0.000 2.166 589 K HA 0.144 4.463 4.320 -0.002 0.000 0.201 589 K C 0.363 176.984 176.600 0.035 0.000 1.052 589 K CA 0.926 57.252 56.287 0.065 0.000 0.969 589 K CB 0.316 32.818 32.500 0.003 0.000 0.761 589 K HN 0.424 nan 8.250 nan 0.000 0.459 590 R N -0.286 120.238 120.500 0.040 0.000 2.561 590 R HA 0.155 4.493 4.340 -0.002 0.000 0.266 590 R C -0.967 175.261 176.300 -0.122 0.000 1.091 590 R CA -0.501 55.495 56.100 -0.173 0.000 0.927 590 R CB 1.272 31.268 30.300 -0.507 0.000 1.240 590 R HN -0.120 nan 8.270 nan 0.000 0.449 591 R N 3.698 124.071 120.500 -0.212 0.000 2.391 591 R HA 0.200 4.538 4.340 -0.002 0.000 0.249 591 R C -0.872 175.337 176.300 -0.152 0.000 0.957 591 R CA 0.155 56.020 56.100 -0.392 0.000 1.093 591 R CB 0.339 30.376 30.300 -0.438 0.000 1.156 591 R HN 0.474 nan 8.270 nan 0.000 0.526 592 W N -0.990 120.246 121.300 -0.108 0.000 3.075 592 W HA 0.459 5.117 4.660 -0.002 0.000 0.334 592 W C -1.394 175.105 176.519 -0.034 0.000 1.243 592 W CA -1.185 56.112 57.345 -0.080 0.000 1.170 592 W CB 0.466 29.894 29.460 -0.052 0.000 1.452 592 W HN -0.377 nan 8.180 nan 0.000 0.572 593 I N 2.471 123.236 120.570 0.325 0.000 2.493 593 I HA 0.274 4.443 4.170 -0.002 0.000 0.298 593 I C 0.154 176.515 176.117 0.407 0.000 0.998 593 I CA -1.214 60.216 61.300 0.216 0.000 1.137 593 I CB 1.947 40.002 38.000 0.092 0.000 1.310 593 I HN 0.372 nan 8.210 nan 0.000 0.445 594 K N 4.115 124.723 120.400 0.346 0.000 2.276 594 K HA 0.405 4.723 4.320 -0.002 0.000 0.285 594 K C 0.150 176.861 176.600 0.185 0.000 1.062 594 K CA -0.236 56.257 56.287 0.344 0.000 0.918 594 K CB 0.956 33.663 32.500 0.344 0.000 1.055 594 K HN 0.865 nan 8.250 nan 0.000 0.477 595 G N 2.924 111.810 108.800 0.142 0.000 2.616 595 G HA2 0.101 4.060 3.960 -0.002 0.000 0.268 595 G HA3 0.101 4.060 3.960 -0.002 0.000 0.268 595 G C 1.107 175.992 174.900 -0.024 0.000 1.213 595 G CA -0.631 44.517 45.100 0.080 0.000 0.926 595 G HN 0.727 nan 8.290 nan 0.000 0.523 596 L N -0.143 120.975 121.223 -0.174 0.000 2.129 596 L HA -0.125 4.214 4.340 -0.002 0.000 0.212 596 L C 2.028 178.466 176.870 -0.720 0.000 1.087 596 L CA 1.789 56.265 54.840 -0.607 0.000 0.757 596 L CB -0.215 41.154 42.059 -1.149 0.000 0.896 596 L HN 0.709 nan 8.230 nan 0.000 0.434 597 D N -1.668 118.553 120.400 -0.298 0.000 2.368 597 D HA 0.147 4.786 4.640 -0.002 0.000 0.218 597 D C 1.330 177.686 176.300 0.094 0.000 1.112 597 D CA 0.584 54.637 54.000 0.089 0.000 0.834 597 D CB 0.519 41.528 40.800 0.349 0.000 0.953 597 D HN 0.236 nan 8.370 nan 0.000 0.505 598 G N 1.066 109.888 108.800 0.035 0.000 2.234 598 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.235 598 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.235 598 G C 0.515 175.474 174.900 0.097 0.000 0.997 598 G CA 0.011 45.133 45.100 0.038 0.000 0.623 598 G HN 0.677 nan 8.290 nan 0.000 0.514 599 R N 1.057 121.624 120.500 0.110 0.000 2.827 599 R HA 0.426 4.764 4.340 -0.002 0.000 0.269 599 R C -0.259 176.037 176.300 -0.007 0.000 1.048 599 R CA 0.148 56.321 56.100 0.122 0.000 1.173 599 R CB 0.443 30.888 30.300 0.242 0.000 1.070 599 R HN 0.290 nan 8.270 nan 0.000 0.498 600 K N 0.922 121.175 120.400 -0.245 0.000 2.205 600 K HA 0.303 4.622 4.320 -0.002 0.000 0.279 600 K C -0.884 175.702 176.600 -0.024 0.000 1.027 600 K CA -0.677 55.361 56.287 -0.415 0.000 0.932 600 K CB 1.866 33.726 32.500 -1.067 0.000 1.032 600 K HN 0.298 nan 8.250 nan 0.000 0.466 601 V N 3.327 123.332 119.914 0.152 0.000 2.349 601 V HA 0.049 4.167 4.120 -0.002 0.000 0.284 601 V C -0.410 175.808 176.094 0.205 0.000 1.014 601 V CA -0.901 61.496 62.300 0.161 0.000 0.826 601 V CB 0.597 32.507 31.823 0.145 0.000 1.009 601 V HN 0.749 nan 8.190 nan 0.000 0.431 602 H N 4.205 123.329 119.070 0.090 0.000 3.094 602 H HA 0.224 4.779 4.556 -0.002 0.000 0.320 602 H C -0.481 174.871 175.328 0.041 0.000 1.000 602 H CA 0.517 56.605 56.048 0.066 0.000 1.413 602 H CB 0.840 30.611 29.762 0.016 0.000 1.405 602 H HN 0.392 nan 8.280 nan 0.000 0.586 603 V N 7.930 127.488 119.914 -0.593 0.000 2.370 603 V HA 0.200 4.319 4.120 -0.002 0.000 0.279 603 V C 1.200 176.895 176.094 -0.665 0.000 1.029 603 V CA -0.397 61.658 62.300 -0.409 0.000 0.870 603 V CB 1.337 33.065 31.823 -0.160 0.000 0.984 603 V HN 0.898 nan 8.190 nan 0.000 0.451 604 R N 2.068 122.393 120.500 -0.291 0.000 2.100 604 R HA 0.123 4.462 4.340 -0.002 0.000 0.220 604 R C 0.760 177.092 176.300 0.054 0.000 1.091 604 R CA 0.742 56.779 56.100 -0.105 0.000 0.986 604 R CB 0.260 30.580 30.300 0.035 0.000 0.888 604 R HN 0.608 nan 8.270 nan 0.000 0.444 605 S N -0.535 115.223 115.700 0.098 0.000 2.575 605 S HA 0.306 4.774 4.470 -0.002 0.000 0.278 605 S C -2.380 172.321 174.600 0.168 0.000 1.139 605 S CA -1.779 56.522 58.200 0.168 0.000 0.954 605 S CB 1.840 65.090 63.200 0.084 0.000 1.054 605 S HN -0.212 nan 8.310 nan 0.000 0.483 606 P HA -0.044 nan 4.420 nan 0.000 0.218 606 P C 1.528 178.823 177.300 -0.008 0.000 1.146 606 P CA 2.045 65.162 63.100 0.028 0.000 0.813 606 P CB -0.094 31.497 31.700 -0.182 0.000 0.778 607 H N -1.289 117.776 119.070 -0.008 0.000 2.502 607 H HA 0.471 5.026 4.556 -0.002 0.000 0.283 607 H C 1.849 177.158 175.328 -0.033 0.000 1.015 607 H CA 1.041 57.071 56.048 -0.030 0.000 1.298 607 H CB -0.677 29.067 29.762 -0.031 0.000 1.411 607 H HN 0.223 nan 8.280 nan 0.000 0.556 608 A N 0.133 122.948 122.820 -0.008 0.000 2.465 608 A HA 0.660 4.978 4.320 -0.002 0.000 0.255 608 A C 2.480 180.062 177.584 -0.004 0.000 1.274 608 A CA 0.954 52.982 52.037 -0.014 0.000 0.920 608 A CB -0.655 18.344 19.000 -0.003 0.000 1.033 608 A HN 0.848 nan 8.150 nan 0.000 0.516 609 A N 0.293 123.114 122.820 0.002 0.000 1.865 609 A HA -0.113 4.205 4.320 -0.002 0.000 0.217 609 A C 2.004 179.574 177.584 -0.023 0.000 1.191 609 A CA 1.851 53.889 52.037 0.002 0.000 0.623 609 A CB -0.587 18.420 19.000 0.012 0.000 0.826 609 A HN 0.895 nan 8.150 nan 0.000 0.444 610 L N 1.098 122.301 121.223 -0.032 0.000 2.079 610 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 610 L C 2.049 178.914 176.870 -0.007 0.000 1.081 610 L CA 2.619 57.437 54.840 -0.037 0.000 0.752 610 L CB -0.982 41.068 42.059 -0.015 0.000 0.896 610 L HN 0.617 nan 8.230 nan 0.000 0.433 611 N N -1.376 117.328 118.700 0.005 0.000 2.120 611 N HA -0.205 4.534 4.740 -0.002 0.000 0.188 611 N C 1.539 177.077 175.510 0.048 0.000 1.024 611 N CA 1.970 55.046 53.050 0.043 0.000 0.852 611 N CB -0.025 38.478 38.487 0.026 0.000 1.003 611 N HN 0.456 nan 8.380 nan 0.000 0.424 612 T N 1.856 116.423 114.554 0.023 0.000 2.720 612 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 612 T C 1.936 176.656 174.700 0.033 0.000 1.037 612 T CA 1.052 63.170 62.100 0.030 0.000 1.144 612 T CB -0.322 68.556 68.868 0.017 0.000 0.864 612 T HN 0.195 nan 8.240 nan 0.000 0.444 613 L N 0.722 121.934 121.223 -0.019 0.000 2.046 613 L HA 0.007 4.346 4.340 -0.002 0.000 0.208 613 L C 2.118 178.982 176.870 -0.010 0.000 1.077 613 L CA 1.639 56.423 54.840 -0.093 0.000 0.747 613 L CB -0.510 41.377 42.059 -0.287 0.000 0.896 613 L HN 0.251 nan 8.230 nan 0.000 0.432 614 L N -1.082 120.179 121.223 0.063 0.000 2.044 614 L HA -0.175 4.163 4.340 -0.002 0.000 0.205 614 L C 2.668 179.686 176.870 0.247 0.000 1.075 614 L CA 1.577 56.553 54.840 0.226 0.000 0.747 614 L CB -0.755 41.447 42.059 0.238 0.000 0.903 614 L HN 0.417 nan 8.230 nan 0.000 0.435 615 Q N -0.234 119.678 119.800 0.186 0.000 2.084 615 Q HA -0.241 4.098 4.340 -0.002 0.000 0.202 615 Q C 2.410 178.519 176.000 0.182 0.000 0.978 615 Q CA 2.037 57.944 55.803 0.174 0.000 0.844 615 Q CB -0.041 28.758 28.738 0.103 0.000 0.898 615 Q HN 0.363 nan 8.270 nan 0.000 0.426 616 S N -0.572 115.225 115.700 0.162 0.000 2.368 616 S HA -0.158 4.310 4.470 -0.002 0.000 0.225 616 S C 1.891 176.615 174.600 0.207 0.000 1.030 616 S CA 1.228 59.530 58.200 0.169 0.000 0.999 616 S CB -0.343 62.938 63.200 0.135 0.000 0.844 616 S HN 0.555 nan 8.310 nan 0.000 0.459 617 A N 0.641 123.615 122.820 0.257 0.000 1.930 617 A HA 0.178 4.497 4.320 -0.002 0.000 0.217 617 A C 2.325 180.071 177.584 0.269 0.000 1.175 617 A CA 1.652 53.871 52.037 0.304 0.000 0.627 617 A CB -1.508 17.829 19.000 0.563 0.000 0.815 617 A HN 0.620 nan 8.150 nan 0.000 0.443 618 G N -0.497 108.474 108.800 0.284 0.000 2.408 618 G HA2 0.046 4.004 3.960 -0.002 0.000 0.217 618 G HA3 0.046 4.004 3.960 -0.002 0.000 0.217 618 G C 1.728 176.808 174.900 0.300 0.000 1.150 618 G CA 1.332 46.591 45.100 0.265 0.000 0.776 618 G HN 0.740 nan 8.290 nan 0.000 0.542 619 A N 0.752 123.755 122.820 0.304 0.000 1.877 619 A HA 0.075 4.393 4.320 -0.002 0.000 0.216 619 A C 2.409 180.239 177.584 0.409 0.000 1.186 619 A CA 1.289 53.547 52.037 0.368 0.000 0.620 619 A CB -0.421 18.758 19.000 0.298 0.000 0.822 619 A HN 0.332 nan 8.150 nan 0.000 0.443 620 L N -0.736 120.686 121.223 0.332 0.000 2.156 620 L HA -0.114 4.224 4.340 -0.002 0.000 0.208 620 L C 2.488 179.659 176.870 0.501 0.000 1.095 620 L CA 0.973 56.035 54.840 0.371 0.000 0.770 620 L CB -0.628 41.562 42.059 0.217 0.000 0.914 620 L HN 0.384 nan 8.230 nan 0.000 0.439 621 I N -0.449 120.372 120.570 0.419 0.000 2.202 621 I HA -0.316 3.852 4.170 -0.002 0.000 0.242 621 I C 2.635 178.967 176.117 0.359 0.000 1.091 621 I CA 1.182 62.712 61.300 0.383 0.000 1.368 621 I CB -0.284 37.779 38.000 0.105 0.000 1.058 621 I HN 0.355 nan 8.210 nan 0.000 0.410 622 C N 0.491 120.035 119.300 0.406 0.000 2.422 622 C HA -0.149 4.309 4.460 -0.002 0.000 0.279 622 C C 2.798 178.034 174.990 0.411 0.000 1.305 622 C CA 0.808 60.175 59.018 0.582 0.000 1.757 622 C CB -0.924 27.259 27.740 0.737 0.000 1.962 622 C HN 0.427 nan 8.230 nan 0.000 0.499 623 K N 0.544 121.145 120.400 0.335 0.000 2.007 623 K HA -0.060 4.258 4.320 -0.002 0.000 0.206 623 K C 2.072 178.685 176.600 0.020 0.000 1.047 623 K CA 1.035 57.352 56.287 0.051 0.000 0.937 623 K CB -0.330 32.315 32.500 0.241 0.000 0.718 623 K HN 0.397 nan 8.250 nan 0.000 0.438 624 L N 0.346 121.669 121.223 0.166 0.000 2.083 624 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 624 L C 2.195 179.103 176.870 0.063 0.000 1.083 624 L CA 1.368 56.248 54.840 0.067 0.000 0.752 624 L CB -0.355 41.697 42.059 -0.011 0.000 0.899 624 L HN 0.489 nan 8.230 nan 0.000 0.433 625 W N 1.698 122.965 121.300 -0.055 0.000 2.355 625 W HA -0.251 4.408 4.660 -0.002 0.000 0.309 625 W C 2.352 178.798 176.519 -0.122 0.000 1.206 625 W CA 2.350 59.654 57.345 -0.067 0.000 1.284 625 W CB -0.510 28.942 29.460 -0.013 0.000 1.145 625 W HN 0.294 nan 8.180 nan 0.000 0.502 626 I N -1.424 118.894 120.570 -0.419 0.000 2.493 626 I HA -0.181 3.988 4.170 -0.002 0.000 0.254 626 I C 2.145 178.056 176.117 -0.344 0.000 1.160 626 I CA 1.652 62.575 61.300 -0.627 0.000 1.445 626 I CB -0.798 36.795 38.000 -0.677 0.000 1.086 626 I HN 0.042 nan 8.210 nan 0.000 0.433 627 I N 1.400 121.803 120.570 -0.278 0.000 2.163 627 I HA -0.232 3.936 4.170 -0.002 0.000 0.240 627 I C 2.641 178.594 176.117 -0.273 0.000 1.081 627 I CA 1.473 62.630 61.300 -0.239 0.000 1.353 627 I CB -0.330 37.560 38.000 -0.183 0.000 1.054 627 I HN 0.181 nan 8.210 nan 0.000 0.407 628 K N 0.871 121.098 120.400 -0.289 0.000 2.097 628 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 628 K C 1.974 178.370 176.600 -0.340 0.000 1.049 628 K CA 1.831 57.885 56.287 -0.387 0.000 0.933 628 K CB -0.507 31.735 32.500 -0.430 0.000 0.717 628 K HN 0.180 nan 8.250 nan 0.000 0.442 629 T N 0.908 115.274 114.554 -0.313 0.000 2.684 629 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 629 T C 1.578 176.101 174.700 -0.295 0.000 1.036 629 T CA 1.541 63.452 62.100 -0.315 0.000 1.148 629 T CB -0.249 68.342 68.868 -0.462 0.000 0.863 629 T HN 0.364 nan 8.240 nan 0.000 0.436 630 E N 0.778 120.831 120.200 -0.245 0.000 2.072 630 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 630 E C 2.253 178.725 176.600 -0.214 0.000 0.985 630 E CA 1.021 57.273 56.400 -0.245 0.000 0.801 630 E CB -0.078 29.421 29.700 -0.335 0.000 0.750 630 E HN 0.601 nan 8.360 nan 0.000 0.452 631 E N -0.127 119.929 120.200 -0.239 0.000 2.110 631 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 631 E C 2.171 178.635 176.600 -0.227 0.000 0.988 631 E CA 0.969 57.233 56.400 -0.227 0.000 0.804 631 E CB 0.027 29.558 29.700 -0.281 0.000 0.745 631 E HN 0.270 nan 8.360 nan 0.000 0.458 632 M N 0.119 119.560 119.600 -0.265 0.000 2.200 632 M HA -0.117 4.361 4.480 -0.002 0.000 0.265 632 M C 2.236 178.410 176.300 -0.211 0.000 1.066 632 M CA 1.011 56.167 55.300 -0.240 0.000 1.127 632 M CB -0.033 32.418 32.600 -0.248 0.000 1.379 632 M HN 0.194 nan 8.290 nan 0.000 0.420 633 L N -0.820 120.244 121.223 -0.265 0.000 2.056 633 L HA -0.170 4.168 4.340 -0.002 0.000 0.207 633 L C 2.367 179.156 176.870 -0.136 0.000 1.078 633 L CA 0.839 55.495 54.840 -0.306 0.000 0.749 633 L CB -0.657 40.986 42.059 -0.693 0.000 0.901 633 L HN 0.107 nan 8.230 nan 0.000 0.433 634 V N 0.677 120.549 119.914 -0.070 0.000 2.515 634 V HA -0.235 3.884 4.120 -0.002 0.000 0.250 634 V C 2.334 178.399 176.094 -0.050 0.000 1.058 634 V CA 1.930 64.230 62.300 0.000 0.000 1.064 634 V CB -0.632 31.192 31.823 0.002 0.000 0.675 634 V HN 0.642 nan 8.190 nan 0.000 0.461 635 E N 0.025 120.170 120.200 -0.091 0.000 2.482 635 E HA -0.127 4.222 4.350 -0.002 0.000 0.196 635 E C 1.681 178.235 176.600 -0.077 0.000 1.047 635 E CA 0.549 56.896 56.400 -0.088 0.000 0.869 635 E CB -0.133 29.500 29.700 -0.112 0.000 0.836 635 E HN 0.497 nan 8.360 nan 0.000 0.520 636 K N -0.049 120.304 120.400 -0.079 0.000 2.374 636 K HA 0.141 4.459 4.320 -0.002 0.000 0.196 636 K C 0.834 177.406 176.600 -0.047 0.000 1.023 636 K CA 0.438 56.683 56.287 -0.070 0.000 1.103 636 K CB 0.808 33.253 32.500 -0.092 0.000 0.848 636 K HN 0.325 nan 8.250 nan 0.000 0.528 637 G N 0.834 109.615 108.800 -0.031 0.000 2.179 637 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.220 637 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.220 637 G C -0.124 174.785 174.900 0.016 0.000 0.990 637 G CA -0.511 44.581 45.100 -0.014 0.000 0.646 637 G HN 0.015 nan 8.290 nan 0.000 0.517 638 L N 0.979 122.231 121.223 0.049 0.000 2.397 638 L HA 0.492 4.830 4.340 -0.002 0.000 0.271 638 L C 0.752 177.747 176.870 0.208 0.000 1.148 638 L CA -0.086 54.843 54.840 0.149 0.000 0.825 638 L CB 1.221 43.403 42.059 0.205 0.000 1.117 638 L HN 0.316 nan 8.230 nan 0.000 0.456 639 K N 2.622 123.087 120.400 0.107 0.000 2.185 639 K HA 0.190 4.509 4.320 -0.002 0.000 0.269 639 K C -0.537 175.869 176.600 -0.323 0.000 0.987 639 K CA -0.540 55.725 56.287 -0.037 0.000 0.865 639 K CB 0.571 33.048 32.500 -0.038 0.000 1.090 639 K HN 0.649 nan 8.250 nan 0.000 0.450 640 H N 2.558 121.264 119.070 -0.606 0.000 2.864 640 H HA 0.373 4.927 4.556 -0.002 0.000 0.281 640 H C -0.202 174.747 175.328 -0.631 0.000 1.093 640 H CA 0.118 55.531 56.048 -1.060 0.000 1.453 640 H CB 0.661 29.953 29.762 -0.783 0.000 1.462 640 H HN 0.925 nan 8.280 nan 0.000 0.480 641 G N 3.330 111.889 108.800 -0.402 0.000 2.345 641 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.310 641 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.310 641 G C -0.373 174.352 174.900 -0.292 0.000 1.476 641 G CA -0.782 44.064 45.100 -0.423 0.000 0.978 641 G HN 0.701 nan 8.290 nan 0.000 0.656 642 W N 0.024 121.217 121.300 -0.179 0.000 2.525 642 W HA 0.091 4.749 4.660 -0.002 0.000 0.259 642 W C 2.024 178.559 176.519 0.026 0.000 1.253 642 W CA 0.876 58.038 57.345 -0.304 0.000 1.262 642 W CB 0.350 29.534 29.460 -0.460 0.000 1.122 642 W HN 0.647 nan 8.180 nan 0.000 0.607 643 D N -1.252 119.272 120.400 0.207 0.000 2.342 643 D HA 0.146 4.785 4.640 -0.002 0.000 0.221 643 D C 1.126 177.524 176.300 0.163 0.000 1.101 643 D CA 0.408 54.520 54.000 0.187 0.000 0.837 643 D CB -0.407 40.454 40.800 0.101 0.000 0.938 643 D HN 0.125 nan 8.370 nan 0.000 0.508 644 G N 0.092 109.010 108.800 0.197 0.000 3.392 644 G HA2 0.162 4.121 3.960 -0.002 0.000 0.185 644 G HA3 0.162 4.121 3.960 -0.002 0.000 0.185 644 G C 0.270 175.269 174.900 0.166 0.000 1.206 644 G CA -0.139 45.033 45.100 0.120 0.000 0.776 644 G HN 0.008 nan 8.290 nan 0.000 0.697 645 D N -0.900 119.543 120.400 0.072 0.000 2.514 645 D HA 0.196 4.835 4.640 -0.002 0.000 0.249 645 D C 0.140 176.459 176.300 0.032 0.000 1.036 645 D CA 0.573 54.584 54.000 0.018 0.000 0.911 645 D CB 1.052 41.907 40.800 0.092 0.000 1.145 645 D HN 0.280 nan 8.370 nan 0.000 0.495 646 F N 0.138 120.108 119.950 0.033 0.000 2.664 646 F HA 0.774 5.300 4.527 -0.002 0.000 0.317 646 F C -1.739 174.101 175.800 0.066 0.000 1.108 646 F CA -1.712 56.322 58.000 0.057 0.000 0.957 646 F CB 1.700 40.640 39.000 -0.100 0.000 1.365 646 F HN -0.161 nan 8.300 nan 0.000 0.475 647 A N 1.323 124.155 122.820 0.021 0.000 2.485 647 A HA 0.566 4.885 4.320 -0.002 0.000 0.285 647 A C -2.240 175.313 177.584 -0.051 0.000 1.045 647 A CA -0.560 51.304 52.037 -0.287 0.000 0.792 647 A CB 0.094 18.323 19.000 -1.284 0.000 1.307 647 A HN 0.681 nan 8.150 nan 0.000 0.406 648 Y N 2.623 122.898 120.300 -0.041 0.000 2.632 648 Y HA 0.175 4.724 4.550 -0.002 0.000 0.329 648 Y C 1.501 177.274 175.900 -0.210 0.000 1.174 648 Y CA 0.344 58.385 58.100 -0.098 0.000 1.469 648 Y CB 0.616 39.082 38.460 0.010 0.000 1.242 648 Y HN 0.734 nan 8.280 nan 0.000 0.540 649 M N 2.067 121.501 119.600 -0.277 0.000 2.730 649 M HA 0.379 4.857 4.480 -0.002 0.000 0.258 649 M C 0.357 176.415 176.300 -0.403 0.000 1.279 649 M CA 0.486 55.481 55.300 -0.509 0.000 1.183 649 M CB 0.627 32.520 32.600 -1.179 0.000 1.291 649 M HN 0.550 nan 8.290 nan 0.000 0.518 650 A N -0.341 122.280 122.820 -0.332 0.000 2.589 650 A HA 0.547 4.865 4.320 -0.002 0.000 0.296 650 A C -2.588 175.041 177.584 0.075 0.000 1.062 650 A CA -0.423 51.579 52.037 -0.058 0.000 0.686 650 A CB 0.936 19.906 19.000 -0.051 0.000 1.282 650 A HN 0.381 nan 8.150 nan 0.000 0.404 651 W N 2.555 123.867 121.300 0.021 0.000 2.463 651 W HA 0.596 5.254 4.660 -0.003 0.000 0.316 651 W C -1.854 174.718 176.519 0.087 0.000 1.004 651 W CA -0.957 56.420 57.345 0.053 0.000 1.309 651 W CB 1.526 31.045 29.460 0.098 0.000 1.288 651 W HN 0.470 nan 8.180 nan 0.000 0.423 652 V N 9.452 129.305 119.914 -0.101 0.000 2.225 652 V HA 0.234 4.353 4.120 -0.002 0.000 0.264 652 V C 0.774 176.670 176.094 -0.330 0.000 1.067 652 V CA -0.134 61.928 62.300 -0.396 0.000 0.903 652 V CB -0.196 31.610 31.823 -0.028 0.000 1.136 652 V HN 0.820 nan 8.190 nan 0.000 0.456 653 H N 2.517 121.316 119.070 -0.452 0.000 1.885 653 H HA -0.230 4.324 4.556 -0.002 0.000 0.090 653 H C 1.233 176.736 175.328 0.291 0.000 0.597 653 H CA 2.254 58.214 56.048 -0.147 0.000 1.852 653 H CB -0.953 28.789 29.762 -0.034 0.000 2.184 653 H HN 0.829 nan 8.280 nan 0.000 0.953 654 D N 2.734 123.395 120.400 0.434 0.000 2.501 654 D HA 0.184 4.823 4.640 -0.002 0.000 0.226 654 D C 0.325 176.925 176.300 0.501 0.000 1.198 654 D CA 0.490 54.766 54.000 0.459 0.000 0.830 654 D CB 0.305 41.281 40.800 0.294 0.000 1.014 654 D HN 0.757 nan 8.370 nan 0.000 0.496 655 E N 0.128 120.661 120.200 0.556 0.000 2.392 655 E HA 0.554 4.903 4.350 -0.002 0.000 0.279 655 E C -0.893 175.954 176.600 0.412 0.000 0.964 655 E CA -1.151 55.545 56.400 0.494 0.000 0.777 655 E CB 1.897 31.814 29.700 0.363 0.000 1.249 655 E HN 0.129 nan 8.360 nan 0.000 0.449 656 I N -0.981 119.705 120.570 0.194 0.000 2.689 656 I HA 0.506 4.674 4.170 -0.002 0.000 0.299 656 I C -0.946 175.066 176.117 -0.175 0.000 1.059 656 I CA -1.229 60.031 61.300 -0.067 0.000 1.055 656 I CB 2.166 39.908 38.000 -0.430 0.000 1.243 656 I HN 0.314 nan 8.210 nan 0.000 0.425 657 Q N 4.139 123.747 119.800 -0.320 0.000 2.333 657 Q HA 0.621 4.960 4.340 -0.002 0.000 0.268 657 Q C -1.044 174.689 176.000 -0.445 0.000 1.007 657 Q CA -0.664 54.897 55.803 -0.402 0.000 0.810 657 Q CB 2.976 31.318 28.738 -0.660 0.000 1.264 657 Q HN 0.619 nan 8.270 nan 0.000 0.452 658 V N 0.820 120.537 119.914 -0.329 0.000 2.604 658 V HA 0.707 4.825 4.120 -0.002 0.000 0.305 658 V C 0.372 176.421 176.094 -0.074 0.000 1.043 658 V CA -1.003 61.140 62.300 -0.262 0.000 0.888 658 V CB 2.114 33.752 31.823 -0.307 0.000 0.995 658 V HN 0.807 nan 8.190 nan 0.000 0.429 659 G N 2.055 110.879 108.800 0.040 0.000 2.372 659 G HA2 0.499 4.457 3.960 -0.002 0.000 0.283 659 G HA3 0.499 4.457 3.960 -0.002 0.000 0.283 659 G C -0.553 174.627 174.900 0.466 0.000 1.177 659 G CA -0.183 45.116 45.100 0.332 0.000 0.842 659 G HN 0.806 nan 8.290 nan 0.000 0.503 660 C N 2.274 121.782 119.300 0.347 0.000 2.441 660 C HA 0.453 4.911 4.460 -0.002 0.000 0.318 660 C C 1.664 176.236 174.990 -0.698 0.000 1.222 660 C CA -0.783 58.175 59.018 -0.100 0.000 1.474 660 C CB 1.695 29.383 27.740 -0.085 0.000 2.125 660 C HN 1.072 nan 8.230 nan 0.000 0.479 661 R N 1.252 120.846 120.500 -1.510 0.000 2.105 661 R HA -0.087 4.252 4.340 -0.002 0.000 0.239 661 R C 0.942 176.803 176.300 -0.730 0.000 1.135 661 R CA 2.062 57.105 56.100 -1.763 0.000 0.967 661 R CB 0.096 29.730 30.300 -1.110 0.000 0.861 661 R HN 0.930 nan 8.270 nan 0.000 0.442 662 T N -4.345 109.954 114.554 -0.426 0.000 2.887 662 T HA 0.232 4.581 4.350 -0.002 0.000 0.292 662 T C 0.433 175.043 174.700 -0.150 0.000 1.087 662 T CA -0.924 61.042 62.100 -0.223 0.000 1.009 662 T CB 1.839 70.609 68.868 -0.163 0.000 1.203 662 T HN 0.099 nan 8.240 nan 0.000 0.518 663 E N -0.019 120.125 120.200 -0.095 0.000 2.150 663 E HA -0.134 4.214 4.350 -0.002 0.000 0.193 663 E C 1.790 178.349 176.600 -0.068 0.000 0.985 663 E CA 1.000 57.361 56.400 -0.066 0.000 0.814 663 E CB 0.069 29.743 29.700 -0.043 0.000 0.752 663 E HN 0.830 nan 8.360 nan 0.000 0.466 664 E N 0.601 120.757 120.200 -0.073 0.000 2.110 664 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 664 E C 1.969 178.521 176.600 -0.081 0.000 0.988 664 E CA 0.781 57.140 56.400 -0.067 0.000 0.804 664 E CB 0.056 29.719 29.700 -0.063 0.000 0.745 664 E HN 0.246 nan 8.360 nan 0.000 0.458 665 I N 0.628 121.137 120.570 -0.102 0.000 2.353 665 I HA -0.191 3.977 4.170 -0.002 0.000 0.248 665 I C 2.522 178.572 176.117 -0.113 0.000 1.119 665 I CA 0.744 61.976 61.300 -0.112 0.000 1.417 665 I CB -0.262 37.657 38.000 -0.135 0.000 1.078 665 I HN 0.155 nan 8.210 nan 0.000 0.421 666 A N 0.268 123.028 122.820 -0.099 0.000 1.908 666 A HA -0.281 4.037 4.320 -0.002 0.000 0.218 666 A C 2.262 179.798 177.584 -0.079 0.000 1.181 666 A CA 1.697 53.685 52.037 -0.082 0.000 0.627 666 A CB -0.639 18.327 19.000 -0.056 0.000 0.818 666 A HN 0.442 nan 8.150 nan 0.000 0.445 667 Q N -0.703 119.056 119.800 -0.068 0.000 2.124 667 Q HA -0.101 4.237 4.340 -0.002 0.000 0.202 667 Q C 2.091 178.049 176.000 -0.071 0.000 0.977 667 Q CA 1.554 57.322 55.803 -0.058 0.000 0.850 667 Q CB -0.235 28.474 28.738 -0.047 0.000 0.901 667 Q HN 0.507 nan 8.270 nan 0.000 0.429 668 V N -0.179 119.681 119.914 -0.090 0.000 2.515 668 V HA -0.201 3.918 4.120 -0.002 0.000 0.250 668 V C 2.098 178.107 176.094 -0.141 0.000 1.058 668 V CA 1.182 63.419 62.300 -0.106 0.000 1.064 668 V CB -0.252 31.502 31.823 -0.114 0.000 0.675 668 V HN 0.189 nan 8.190 nan 0.000 0.461 669 V N -0.213 119.598 119.914 -0.171 0.000 2.307 669 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 669 V C 2.190 178.194 176.094 -0.150 0.000 1.045 669 V CA 1.998 64.163 62.300 -0.225 0.000 1.024 669 V CB -0.393 31.279 31.823 -0.252 0.000 0.651 669 V HN 0.419 nan 8.190 nan 0.000 0.449 670 I N -0.074 120.438 120.570 -0.096 0.000 2.163 670 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 670 I C 2.570 178.677 176.117 -0.018 0.000 1.085 670 I CA 1.885 63.160 61.300 -0.040 0.000 1.347 670 I CB -0.352 37.632 38.000 -0.026 0.000 1.044 670 I HN 0.379 nan 8.210 nan 0.000 0.408 671 E N 0.098 120.276 120.200 -0.035 0.000 2.072 671 E HA -0.171 4.177 4.350 -0.002 0.000 0.191 671 E C 2.084 178.671 176.600 -0.021 0.000 0.985 671 E CA 1.802 58.189 56.400 -0.022 0.000 0.801 671 E CB -0.023 29.657 29.700 -0.034 0.000 0.750 671 E HN 0.430 nan 8.360 nan 0.000 0.452 672 T N 0.445 114.963 114.554 -0.060 0.000 2.867 672 T HA -0.096 4.253 4.350 -0.002 0.000 0.268 672 T C 1.908 176.592 174.700 -0.028 0.000 1.057 672 T CA 0.991 63.045 62.100 -0.077 0.000 1.136 672 T CB -0.135 68.638 68.868 -0.159 0.000 0.874 672 T HN 0.224 nan 8.240 nan 0.000 0.466 673 A N 1.225 124.048 122.820 0.005 0.000 1.969 673 A HA -0.110 4.208 4.320 -0.002 0.000 0.218 673 A C 2.269 180.062 177.584 0.348 0.000 1.169 673 A CA 1.643 53.786 52.037 0.176 0.000 0.635 673 A CB -0.550 18.555 19.000 0.175 0.000 0.810 673 A HN 0.411 nan 8.150 nan 0.000 0.445 674 Q N 0.327 120.227 119.800 0.166 0.000 2.083 674 Q HA -0.121 4.218 4.340 -0.002 0.000 0.198 674 Q C 1.754 177.813 176.000 0.099 0.000 0.969 674 Q CA 2.109 57.978 55.803 0.110 0.000 0.838 674 Q CB -0.356 28.417 28.738 0.058 0.000 0.900 674 Q HN 0.737 nan 8.270 nan 0.000 0.436 675 E N -0.218 120.031 120.200 0.082 0.000 2.051 675 E HA -0.170 4.178 4.350 -0.002 0.000 0.192 675 E C 1.891 178.573 176.600 0.136 0.000 0.991 675 E CA 1.036 57.484 56.400 0.080 0.000 0.799 675 E CB -0.246 29.473 29.700 0.032 0.000 0.748 675 E HN 0.491 nan 8.360 nan 0.000 0.449 676 A N 1.014 123.920 122.820 0.143 0.000 1.930 676 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 676 A C 2.104 179.889 177.584 0.335 0.000 1.175 676 A CA 1.430 53.584 52.037 0.196 0.000 0.627 676 A CB -0.371 18.701 19.000 0.120 0.000 0.815 676 A HN 0.180 nan 8.150 nan 0.000 0.443 677 M N -0.229 119.537 119.600 0.277 0.000 2.086 677 M HA -0.084 4.394 4.480 -0.002 0.000 0.261 677 M C 1.930 178.250 176.300 0.032 0.000 1.067 677 M CA 1.479 56.776 55.300 -0.006 0.000 1.116 677 M CB -0.475 31.950 32.600 -0.293 0.000 1.348 677 M HN 0.270 nan 8.290 nan 0.000 0.407 678 R N -1.466 119.079 120.500 0.074 0.000 2.120 678 R HA -0.181 4.157 4.340 -0.002 0.000 0.234 678 R C 2.117 178.479 176.300 0.103 0.000 1.123 678 R CA 1.645 57.785 56.100 0.066 0.000 0.975 678 R CB -1.507 28.834 30.300 0.068 0.000 0.866 678 R HN 0.676 nan 8.270 nan 0.000 0.446 679 W N 1.083 122.370 121.300 -0.022 0.000 2.381 679 W HA -0.158 4.501 4.660 -0.002 0.000 0.301 679 W C 1.884 178.368 176.519 -0.058 0.000 1.205 679 W CA 1.017 58.341 57.345 -0.035 0.000 1.285 679 W CB -0.079 29.350 29.460 -0.051 0.000 1.133 679 W HN -0.226 nan 8.180 nan 0.000 0.521 680 V N 1.002 121.047 119.914 0.219 0.000 2.295 680 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 680 V C 2.472 178.491 176.094 -0.124 0.000 1.049 680 V CA 2.152 64.448 62.300 -0.007 0.000 1.024 680 V CB -1.634 30.227 31.823 0.063 0.000 0.648 680 V HN 0.409 nan 8.190 nan 0.000 0.447 681 G N -0.336 108.416 108.800 -0.081 0.000 2.442 681 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.219 681 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.219 681 G C 1.308 176.205 174.900 -0.005 0.000 1.141 681 G CA 1.290 46.356 45.100 -0.056 0.000 0.763 681 G HN 0.627 nan 8.290 nan 0.000 0.554 682 D N -0.726 119.617 120.400 -0.096 0.000 2.149 682 D HA -0.143 4.496 4.640 -0.002 0.000 0.201 682 D C 2.069 178.231 176.300 -0.230 0.000 0.972 682 D CA 1.066 54.983 54.000 -0.138 0.000 0.835 682 D CB -0.265 40.421 40.800 -0.191 0.000 0.966 682 D HN 0.415 nan 8.370 nan 0.000 0.476 683 H N -1.062 117.670 119.070 -0.564 0.000 2.353 683 H HA -0.131 4.423 4.556 -0.002 0.000 0.298 683 H C 0.603 175.740 175.328 -0.319 0.000 1.103 683 H CA 1.806 57.424 56.048 -0.718 0.000 1.293 683 H CB -0.083 28.953 29.762 -1.211 0.000 1.372 683 H HN 0.275 nan 8.280 nan 0.000 0.501 684 W N 1.357 122.560 121.300 -0.161 0.000 3.015 684 W HA 0.290 4.948 4.660 -0.003 0.000 0.429 684 W C -0.095 176.429 176.519 0.008 0.000 0.976 684 W CA -0.354 56.933 57.345 -0.097 0.000 2.086 684 W CB -0.626 28.850 29.460 0.027 0.000 1.125 684 W HN 0.266 nan 8.180 nan 0.000 0.721 685 N N 0.493 119.286 118.700 0.154 0.000 2.714 685 N HA -0.275 4.464 4.740 -0.002 0.000 0.252 685 N C -0.405 175.244 175.510 0.230 0.000 1.014 685 N CA 0.968 54.100 53.050 0.137 0.000 0.735 685 N CB -1.973 36.571 38.487 0.095 0.000 0.924 685 N HN 0.006 nan 8.380 nan 0.000 0.540 686 F N 1.122 121.078 119.950 0.010 0.000 2.529 686 F HA 0.049 4.575 4.527 -0.002 0.000 0.365 686 F C 2.069 177.946 175.800 0.127 0.000 1.102 686 F CA -0.213 57.758 58.000 -0.049 0.000 1.271 686 F CB 0.630 39.547 39.000 -0.139 0.000 1.120 686 F HN -0.038 nan 8.300 nan 0.000 0.579 687 R N 2.486 123.115 120.500 0.214 0.000 2.313 687 R HA 0.056 4.395 4.340 -0.002 0.000 0.199 687 R C -0.400 175.939 176.300 0.066 0.000 0.958 687 R CA 0.224 56.364 56.100 0.068 0.000 1.047 687 R CB -0.523 29.706 30.300 -0.118 0.000 0.955 687 R HN 0.418 nan 8.270 nan 0.000 0.481 688 C N 0.979 120.362 119.300 0.138 0.000 2.535 688 C HA 0.394 4.853 4.460 -0.002 0.000 0.319 688 C C -0.305 174.821 174.990 0.226 0.000 1.171 688 C CA -1.372 57.747 59.018 0.168 0.000 1.394 688 C CB 0.544 28.392 27.740 0.179 0.000 1.990 688 C HN 0.322 nan 8.230 nan 0.000 0.466 689 L N 5.887 127.191 121.223 0.136 0.000 2.499 689 L HA 0.416 4.755 4.340 -0.002 0.000 0.273 689 L C -0.460 176.464 176.870 0.089 0.000 1.195 689 L CA 0.798 55.699 54.840 0.101 0.000 0.882 689 L CB 0.362 42.456 42.059 0.058 0.000 1.133 689 L HN 0.611 nan 8.230 nan 0.000 0.483 690 L N 4.929 126.180 121.223 0.048 0.000 2.322 690 L HA 0.551 4.889 4.340 -0.002 0.000 0.279 690 L C -0.417 176.423 176.870 -0.050 0.000 1.036 690 L CA -0.586 54.244 54.840 -0.017 0.000 0.807 690 L CB 1.455 43.452 42.059 -0.103 0.000 1.226 690 L HN 0.612 nan 8.230 nan 0.000 0.433 691 D N 0.113 120.471 120.400 -0.070 0.000 2.592 691 D HA 0.614 5.253 4.640 -0.002 0.000 0.263 691 D C -0.761 175.466 176.300 -0.121 0.000 1.132 691 D CA -0.183 53.775 54.000 -0.070 0.000 0.996 691 D CB 2.651 43.438 40.800 -0.022 0.000 1.442 691 D HN 0.558 nan 8.370 nan 0.000 0.486 692 T N -2.634 111.875 114.554 -0.076 0.000 2.896 692 T HA 0.688 5.037 4.350 -0.002 0.000 0.297 692 T C -0.889 173.822 174.700 0.017 0.000 1.108 692 T CA -0.869 61.199 62.100 -0.055 0.000 1.004 692 T CB 2.341 71.204 68.868 -0.008 0.000 1.159 692 T HN 0.247 nan 8.240 nan 0.000 0.499 693 E N 0.090 120.318 120.200 0.046 0.000 2.234 693 E HA 0.595 4.943 4.350 -0.002 0.000 0.266 693 E C -0.564 176.080 176.600 0.072 0.000 0.877 693 E CA -1.321 55.110 56.400 0.053 0.000 0.758 693 E CB 2.242 31.973 29.700 0.052 0.000 1.170 693 E HN 0.936 nan 8.360 nan 0.000 0.415 694 G N 2.236 111.068 108.800 0.053 0.000 2.482 694 G HA2 0.584 4.542 3.960 -0.002 0.000 0.317 694 G HA3 0.584 4.542 3.960 -0.002 0.000 0.317 694 G C -0.888 174.026 174.900 0.023 0.000 1.241 694 G CA -0.576 44.553 45.100 0.047 0.000 0.967 694 G HN 0.241 nan 8.290 nan 0.000 0.482 695 K N 1.255 121.666 120.400 0.018 0.000 2.427 695 K HA 0.439 4.757 4.320 -0.002 0.000 0.252 695 K C -0.810 175.791 176.600 0.002 0.000 0.931 695 K CA -0.703 55.584 56.287 -0.000 0.000 0.793 695 K CB 2.925 35.411 32.500 -0.023 0.000 1.211 695 K HN 0.524 nan 8.250 nan 0.000 0.426 696 M N 1.644 121.243 119.600 -0.002 0.000 2.404 696 M HA 0.591 5.070 4.480 -0.002 0.000 0.338 696 M C -0.457 175.850 176.300 0.012 0.000 1.150 696 M CA 0.088 55.389 55.300 0.002 0.000 1.016 696 M CB 1.531 34.127 32.600 -0.007 0.000 1.672 696 M HN 0.851 nan 8.290 nan 0.000 0.448 697 G N 3.260 112.077 108.800 0.027 0.000 2.340 697 G HA2 0.370 4.329 3.960 -0.002 0.000 0.299 697 G HA3 0.370 4.329 3.960 -0.002 0.000 0.299 697 G C -3.197 171.736 174.900 0.055 0.000 1.291 697 G CA -0.609 44.515 45.100 0.039 0.000 0.841 697 G HN 0.412 nan 8.290 nan 0.000 0.500 698 P HA 0.127 nan 4.420 nan 0.000 0.234 698 P C 0.080 177.413 177.300 0.055 0.000 1.175 698 P CA 0.809 63.933 63.100 0.039 0.000 0.801 698 P CB 0.326 32.028 31.700 0.004 0.000 0.891 699 N N -3.330 115.444 118.700 0.122 0.000 3.039 699 N HA 0.042 4.781 4.740 -0.002 0.000 0.257 699 N C 0.022 175.729 175.510 0.328 0.000 1.497 699 N CA -0.859 52.325 53.050 0.223 0.000 0.861 699 N CB -0.510 38.106 38.487 0.214 0.000 1.479 699 N HN -0.317 nan 8.380 nan 0.000 0.547 700 W N 0.382 121.819 121.300 0.229 0.000 2.392 700 W HA 0.176 4.835 4.660 -0.003 0.000 0.279 700 W C 1.838 178.452 176.519 0.158 0.000 1.225 700 W CA 1.864 59.329 57.345 0.199 0.000 1.233 700 W CB -1.134 28.421 29.460 0.157 0.000 1.122 700 W HN 0.781 nan 8.180 nan 0.000 0.561 701 A N -0.242 122.802 122.820 0.373 0.000 1.969 701 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 701 A C 2.045 179.808 177.584 0.298 0.000 1.169 701 A CA 1.631 53.828 52.037 0.266 0.000 0.635 701 A CB -0.737 18.382 19.000 0.198 0.000 0.810 701 A HN 0.243 nan 8.150 nan 0.000 0.445 702 I N -1.023 119.681 120.570 0.223 0.000 3.030 702 I HA -0.105 4.064 4.170 -0.002 0.000 0.270 702 I C 0.520 176.647 176.117 0.017 0.000 1.211 702 I CA 0.288 61.659 61.300 0.120 0.000 1.479 702 I CB 0.076 38.132 38.000 0.092 0.000 1.105 702 I HN 0.233 nan 8.210 nan 0.000 0.447 703 C N 1.294 120.673 119.300 0.131 0.000 2.306 703 C HA 0.215 4.674 4.460 -0.002 0.000 0.341 703 C C 0.943 176.046 174.990 0.187 0.000 1.381 703 C CA -0.669 58.412 59.018 0.104 0.000 1.784 703 C CB -2.545 25.283 27.740 0.148 0.000 2.555 703 C HN 0.439 nan 8.230 nan 0.000 0.565 704 H N 0.000 119.192 119.070 0.203 0.000 2.539 704 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 704 H CA 0.000 56.147 56.048 0.165 0.000 1.023 704 H CB 0.000 29.813 29.762 0.084 0.000 1.292 704 H HN 0.000 nan 8.280 nan 0.000 0.496