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 1o7x_1_A DATA FIRST_RESID 3 DATA SEQUENCE VVSKGLENVI IKVTNLTFID GEKGILRYRG YNIEDLVNYG SYEETIYLML DATA SEQUENCE YGKLPTKKEL NDLKAKLNEE YEVPQEVLDT IYLMPKEADA IGLLEVGTAA DATA SEQUENCE LASIDKNFKW KENDKEKAIS IIAKMATLVA NVYRRKEGNK PRIPEPSDSF DATA SEQUENCE AKSFLLASFA REPTTDEINA MDKALILYTD HEVPASTTAA LVAASTLSDM DATA SEQUENCE YSSLTAALAA LKGPLHGGAA EEAFKQFIEI GDPNRVQNWF NDKVVNQKNR DATA SEQUENCE LMGFGHRVYK TYDPRAKIFK KLALTLIERN ADARRYFEIA QKLEELGIKQ DATA SEQUENCE FSSKGIYPNT DFYSGIVFYA LGFPVYMFTA LFALSRTLGW LAHIIEYVEE DATA SEQUENCE QHRLIRPRAL YVGPEYQ 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.093 176.094 -0.002 0.000 1.182 3 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 3 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 V N 1.858 121.770 119.914 -0.004 0.000 2.686 4 V HA 0.289 4.408 4.120 -0.001 0.000 0.295 4 V C 0.733 176.823 176.094 -0.006 0.000 1.055 4 V CA 0.509 62.806 62.300 -0.005 0.000 1.050 4 V CB 1.417 33.235 31.823 -0.008 0.000 0.984 4 V HN 0.432 nan 8.190 nan 0.000 0.482 5 S N 4.150 119.845 115.700 -0.007 0.000 3.681 5 S HA 0.234 4.703 4.470 -0.001 0.000 0.203 5 S C 0.194 174.787 174.600 -0.012 0.000 1.408 5 S CA -0.576 57.618 58.200 -0.008 0.000 0.942 5 S CB -0.527 62.668 63.200 -0.008 0.000 1.437 5 S HN 0.666 nan 8.310 nan 0.000 0.482 6 K N 1.294 121.687 120.400 -0.012 0.000 2.513 6 K HA 0.035 4.354 4.320 -0.001 0.000 0.275 6 K C 1.420 178.009 176.600 -0.018 0.000 1.025 6 K CA 1.137 57.415 56.287 -0.014 0.000 1.125 6 K CB -0.155 32.337 32.500 -0.013 0.000 0.843 6 K HN 0.684 nan 8.250 nan 0.000 0.486 7 G N 3.150 111.937 108.800 -0.021 0.000 2.205 7 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.269 7 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.269 7 G C 0.530 175.412 174.900 -0.029 0.000 0.977 7 G CA 0.444 45.528 45.100 -0.027 0.000 0.652 7 G HN 0.737 nan 8.290 nan 0.000 0.539 8 L N -1.880 119.328 121.223 -0.024 0.000 4.232 8 L HA -0.291 4.048 4.340 -0.001 0.000 0.415 8 L C 1.973 178.829 176.870 -0.023 0.000 1.168 8 L CA 1.364 56.190 54.840 -0.024 0.000 0.966 8 L CB -1.706 40.334 42.059 -0.032 0.000 2.052 8 L HN 0.594 nan 8.230 nan 0.000 0.887 9 E N 0.582 120.769 120.200 -0.020 0.000 2.021 9 E HA -0.198 4.152 4.350 -0.001 0.000 0.200 9 E C 1.114 177.706 176.600 -0.013 0.000 1.015 9 E CA 1.859 58.248 56.400 -0.018 0.000 0.824 9 E CB -0.082 29.609 29.700 -0.015 0.000 0.762 9 E HN 0.573 nan 8.360 nan 0.000 0.454 10 N N 0.566 119.261 118.700 -0.008 0.000 2.346 10 N HA 0.051 4.790 4.740 -0.001 0.000 0.225 10 N C -0.941 174.567 175.510 -0.002 0.000 1.144 10 N CA 0.141 53.189 53.050 -0.003 0.000 0.837 10 N CB 0.734 39.221 38.487 -0.000 0.000 1.069 10 N HN -0.086 nan 8.380 nan 0.000 0.487 11 V N 1.753 121.663 119.914 -0.006 0.000 2.407 11 V HA 0.314 4.433 4.120 -0.001 0.000 0.278 11 V C 0.596 176.689 176.094 -0.001 0.000 1.037 11 V CA -0.665 61.632 62.300 -0.004 0.000 0.900 11 V CB 1.451 33.268 31.823 -0.009 0.000 0.983 11 V HN 0.066 nan 8.190 nan 0.000 0.459 12 I N 5.778 126.352 120.570 0.007 0.000 2.291 12 I HA 0.258 4.427 4.170 -0.001 0.000 0.292 12 I C 1.134 177.264 176.117 0.020 0.000 1.064 12 I CA 0.110 61.420 61.300 0.016 0.000 1.269 12 I CB 0.922 38.937 38.000 0.024 0.000 1.418 12 I HN 0.618 nan 8.210 nan 0.000 0.485 13 I N 6.422 127.001 120.570 0.014 0.000 2.500 13 I HA -0.094 4.075 4.170 -0.001 0.000 0.252 13 I C 0.933 177.093 176.117 0.072 0.000 1.142 13 I CA 1.030 62.340 61.300 0.016 0.000 1.451 13 I CB 0.024 38.003 38.000 -0.035 0.000 1.093 13 I HN 0.665 nan 8.210 nan 0.000 0.430 14 K N -0.642 119.807 120.400 0.082 0.000 2.642 14 K HA 0.429 4.749 4.320 -0.001 0.000 0.290 14 K C -1.065 175.599 176.600 0.107 0.000 1.006 14 K CA -0.887 55.480 56.287 0.133 0.000 0.869 14 K CB 1.557 34.189 32.500 0.220 0.000 1.499 14 K HN -0.160 nan 8.250 nan 0.000 0.403 15 V N -1.964 118.012 119.914 0.103 0.000 2.973 15 V HA 0.837 4.956 4.120 -0.001 0.000 0.314 15 V C -0.419 175.742 176.094 0.113 0.000 1.066 15 V CA -0.241 62.113 62.300 0.089 0.000 1.021 15 V CB 1.476 33.335 31.823 0.060 0.000 1.076 15 V HN 0.929 nan 8.190 nan 0.000 0.462 16 T N 0.620 115.239 114.554 0.109 0.000 2.932 16 T HA 0.422 4.771 4.350 -0.001 0.000 0.318 16 T C -0.210 174.539 174.700 0.081 0.000 1.265 16 T CA -0.558 61.607 62.100 0.108 0.000 1.036 16 T CB 1.683 70.656 68.868 0.175 0.000 1.209 16 T HN 0.852 nan 8.240 nan 0.000 0.484 17 N N 2.923 121.652 118.700 0.048 0.000 2.205 17 N HA 0.189 4.929 4.740 -0.001 0.000 0.201 17 N C 1.475 177.017 175.510 0.055 0.000 1.128 17 N CA 0.035 53.114 53.050 0.049 0.000 0.867 17 N CB 0.657 39.164 38.487 0.033 0.000 0.996 17 N HN 0.500 nan 8.380 nan 0.000 0.503 18 L N 0.139 121.373 121.223 0.020 0.000 2.071 18 L HA 0.082 4.421 4.340 -0.001 0.000 0.201 18 L C 0.388 177.334 176.870 0.127 0.000 1.076 18 L CA 1.057 55.895 54.840 -0.002 0.000 0.755 18 L CB -0.238 41.695 42.059 -0.209 0.000 0.915 18 L HN -0.070 nan 8.230 nan 0.000 0.445 19 T N -0.268 114.394 114.554 0.180 0.000 2.881 19 T HA 0.429 4.778 4.350 -0.001 0.000 0.290 19 T C -1.392 173.467 174.700 0.265 0.000 1.000 19 T CA -0.286 61.982 62.100 0.280 0.000 0.978 19 T CB 2.117 71.143 68.868 0.264 0.000 0.997 19 T HN -0.062 nan 8.240 nan 0.000 0.443 20 F N 4.040 124.064 119.950 0.124 0.000 2.482 20 F HA 0.799 5.326 4.527 -0.001 0.000 0.331 20 F C -1.471 174.361 175.800 0.052 0.000 1.115 20 F CA -1.188 56.851 58.000 0.065 0.000 0.955 20 F CB 0.687 39.719 39.000 0.054 0.000 1.136 20 F HN 0.449 nan 8.300 nan 0.000 0.452 21 I N 5.194 125.204 120.570 -0.933 0.000 2.509 21 I HA 0.296 4.465 4.170 -0.001 0.000 0.293 21 I C -1.306 174.289 176.117 -0.869 0.000 1.020 21 I CA -0.584 60.303 61.300 -0.689 0.000 1.088 21 I CB 1.933 39.648 38.000 -0.475 0.000 1.267 21 I HN 0.478 nan 8.210 nan 0.000 0.430 22 D N 4.391 124.523 120.400 -0.448 0.000 2.454 22 D HA 0.293 4.932 4.640 -0.001 0.000 0.247 22 D C 0.748 177.044 176.300 -0.007 0.000 1.129 22 D CA -0.367 53.502 54.000 -0.218 0.000 0.877 22 D CB 1.899 42.664 40.800 -0.059 0.000 1.082 22 D HN 0.714 nan 8.370 nan 0.000 0.537 23 G N 2.627 111.411 108.800 -0.026 0.000 2.813 23 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.209 23 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.209 23 G C 1.074 176.040 174.900 0.110 0.000 1.150 23 G CA 0.220 45.366 45.100 0.077 0.000 0.785 23 G HN 0.471 nan 8.290 nan 0.000 0.535 24 E N 0.157 120.395 120.200 0.063 0.000 2.099 24 E HA 0.047 4.397 4.350 -0.001 0.000 0.191 24 E C 2.010 178.623 176.600 0.021 0.000 0.962 24 E CA 0.367 56.794 56.400 0.045 0.000 0.826 24 E CB 0.154 29.880 29.700 0.042 0.000 0.788 24 E HN 0.284 nan 8.360 nan 0.000 0.461 25 K N -0.092 120.325 120.400 0.028 0.000 2.400 25 K HA 0.105 4.424 4.320 -0.001 0.000 0.194 25 K C 0.746 177.334 176.600 -0.020 0.000 1.033 25 K CA 0.532 56.823 56.287 0.006 0.000 1.021 25 K CB 0.705 33.224 32.500 0.032 0.000 0.808 25 K HN 0.179 nan 8.250 nan 0.000 0.505 26 G N 2.684 111.492 108.800 0.013 0.000 2.298 26 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.287 26 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.287 26 G C -0.205 174.665 174.900 -0.049 0.000 1.075 26 G CA -0.127 44.928 45.100 -0.074 0.000 0.960 26 G HN 0.256 nan 8.290 nan 0.000 0.502 27 I N -0.231 120.370 120.570 0.052 0.000 2.339 27 I HA 0.544 4.713 4.170 -0.001 0.000 0.290 27 I C 0.054 176.212 176.117 0.069 0.000 0.994 27 I CA -1.118 60.212 61.300 0.049 0.000 1.191 27 I CB 1.649 39.713 38.000 0.106 0.000 1.343 27 I HN 0.106 nan 8.210 nan 0.000 0.458 28 L N 8.213 129.472 121.223 0.059 0.000 2.316 28 L HA 0.588 4.927 4.340 -0.001 0.000 0.280 28 L C -0.568 176.306 176.870 0.007 0.000 1.006 28 L CA -0.038 54.846 54.840 0.073 0.000 0.836 28 L CB 0.477 42.613 42.059 0.127 0.000 1.221 28 L HN 0.542 nan 8.230 nan 0.000 0.418 29 R N 4.578 125.139 120.500 0.101 0.000 2.807 29 R HA 0.461 4.801 4.340 -0.001 0.000 0.276 29 R C -1.532 174.910 176.300 0.237 0.000 0.979 29 R CA -0.717 55.452 56.100 0.114 0.000 0.928 29 R CB 1.801 32.227 30.300 0.210 0.000 1.191 29 R HN 0.539 nan 8.270 nan 0.000 0.471 30 Y N 1.451 121.875 120.300 0.207 0.000 2.345 30 Y HA 0.289 4.839 4.550 -0.001 0.000 0.331 30 Y C 0.444 176.488 175.900 0.239 0.000 0.959 30 Y CA -1.169 57.046 58.100 0.192 0.000 1.204 30 Y CB 1.347 39.905 38.460 0.165 0.000 1.135 30 Y HN 0.469 nan 8.280 nan 0.000 0.477 31 R N 2.227 122.928 120.500 0.334 0.000 3.651 31 R HA -0.229 4.110 4.340 -0.001 0.000 0.292 31 R C 0.971 177.362 176.300 0.153 0.000 1.161 31 R CA 0.892 57.144 56.100 0.255 0.000 0.787 31 R CB -1.999 28.499 30.300 0.331 0.000 1.249 31 R HN 1.251 nan 8.270 nan 0.000 0.476 32 G N -1.439 107.395 108.800 0.057 0.000 2.268 32 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.240 32 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.240 32 G C -0.005 174.742 174.900 -0.255 0.000 1.010 32 G CA 0.404 45.404 45.100 -0.166 0.000 0.618 32 G HN 0.350 nan 8.290 nan 0.000 0.516 33 Y N 2.692 123.049 120.300 0.096 0.000 2.335 33 Y HA 0.446 4.995 4.550 -0.001 0.000 0.331 33 Y C 0.995 176.922 175.900 0.044 0.000 1.094 33 Y CA -0.800 57.346 58.100 0.077 0.000 1.253 33 Y CB 0.538 39.057 38.460 0.097 0.000 1.203 33 Y HN 0.125 nan 8.280 nan 0.000 0.508 34 N N 3.708 122.487 118.700 0.132 0.000 2.453 34 N HA 0.064 4.803 4.740 -0.001 0.000 0.253 34 N C 1.238 176.737 175.510 -0.018 0.000 1.252 34 N CA 0.026 53.101 53.050 0.041 0.000 0.917 34 N CB 1.020 39.520 38.487 0.022 0.000 1.117 34 N HN 0.677 nan 8.380 nan 0.000 0.442 35 I N 0.302 120.797 120.570 -0.125 0.000 2.163 35 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 35 I C 1.613 177.657 176.117 -0.122 0.000 1.085 35 I CA 1.406 62.591 61.300 -0.192 0.000 1.347 35 I CB -0.452 37.402 38.000 -0.243 0.000 1.044 35 I HN 0.385 nan 8.210 nan 0.000 0.408 36 E N 1.767 121.898 120.200 -0.115 0.000 2.086 36 E HA -0.257 4.092 4.350 -0.001 0.000 0.205 36 E C 1.871 178.389 176.600 -0.137 0.000 1.027 36 E CA 2.033 58.355 56.400 -0.131 0.000 0.830 36 E CB -0.408 29.225 29.700 -0.112 0.000 0.751 36 E HN 0.541 nan 8.360 nan 0.000 0.456 37 D N 0.043 120.415 120.400 -0.045 0.000 2.117 37 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 37 D C 2.114 178.426 176.300 0.020 0.000 0.987 37 D CA 1.013 55.027 54.000 0.024 0.000 0.829 37 D CB -0.224 40.693 40.800 0.195 0.000 0.961 37 D HN 0.212 nan 8.370 nan 0.000 0.460 38 L N 0.761 122.001 121.223 0.027 0.000 2.056 38 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 38 L C 2.721 179.582 176.870 -0.015 0.000 1.078 38 L CA 0.625 55.486 54.840 0.035 0.000 0.749 38 L CB -0.721 41.378 42.059 0.068 0.000 0.901 38 L HN -0.047 nan 8.230 nan 0.000 0.433 39 V N -0.316 119.553 119.914 -0.076 0.000 2.427 39 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 39 V C 2.302 178.312 176.094 -0.141 0.000 1.051 39 V CA 1.899 64.138 62.300 -0.101 0.000 1.048 39 V CB -0.442 31.294 31.823 -0.145 0.000 0.666 39 V HN 0.443 nan 8.190 nan 0.000 0.456 40 N N -0.187 118.362 118.700 -0.252 0.000 2.043 40 N HA -0.144 4.595 4.740 -0.001 0.000 0.193 40 N C 1.721 177.018 175.510 -0.355 0.000 1.037 40 N CA 2.729 55.520 53.050 -0.431 0.000 0.851 40 N CB -0.458 37.510 38.487 -0.866 0.000 1.027 40 N HN 0.786 nan 8.380 nan 0.000 0.422 41 Y N -0.747 119.546 120.300 -0.012 0.000 2.558 41 Y HA 0.356 4.906 4.550 -0.001 0.000 0.273 41 Y C 1.697 177.592 175.900 -0.009 0.000 1.100 41 Y CA -0.225 57.869 58.100 -0.010 0.000 1.276 41 Y CB 0.280 38.733 38.460 -0.011 0.000 1.196 41 Y HN -0.033 nan 8.280 nan 0.000 0.527 42 G N 0.042 108.924 108.800 0.137 0.000 2.753 42 G HA2 0.448 4.407 3.960 -0.001 0.000 0.285 42 G HA3 0.448 4.407 3.960 -0.001 0.000 0.285 42 G C -0.554 174.388 174.900 0.070 0.000 1.344 42 G CA -0.277 44.871 45.100 0.080 0.000 1.050 42 G HN 0.130 nan 8.290 nan 0.000 0.532 43 S N -2.046 113.695 115.700 0.068 0.000 2.786 43 S HA 0.332 4.801 4.470 -0.001 0.000 0.307 43 S C 0.952 175.631 174.600 0.132 0.000 1.121 43 S CA -0.467 57.793 58.200 0.101 0.000 0.975 43 S CB 1.047 64.305 63.200 0.098 0.000 1.220 43 S HN 0.590 nan 8.310 nan 0.000 0.550 44 Y N 1.260 121.574 120.300 0.023 0.000 2.181 44 Y HA -0.035 4.515 4.550 -0.001 0.000 0.288 44 Y C 2.114 177.979 175.900 -0.059 0.000 1.146 44 Y CA 2.201 60.286 58.100 -0.024 0.000 1.164 44 Y CB -0.907 37.522 38.460 -0.053 0.000 0.982 44 Y HN 0.839 nan 8.280 nan 0.000 0.515 45 E N 0.186 120.315 120.200 -0.117 0.000 2.085 45 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 45 E C 2.213 178.741 176.600 -0.119 0.000 0.994 45 E CA 1.673 57.970 56.400 -0.172 0.000 0.801 45 E CB -0.269 29.415 29.700 -0.026 0.000 0.743 45 E HN 0.637 nan 8.360 nan 0.000 0.453 46 E N -0.302 119.864 120.200 -0.056 0.000 2.150 46 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 46 E C 1.439 178.030 176.600 -0.014 0.000 0.985 46 E CA 1.388 57.771 56.400 -0.030 0.000 0.814 46 E CB 0.131 29.813 29.700 -0.031 0.000 0.752 46 E HN 0.204 nan 8.360 nan 0.000 0.466 47 T N 0.999 115.524 114.554 -0.049 0.000 2.904 47 T HA -0.053 4.296 4.350 -0.001 0.000 0.267 47 T C 1.836 176.444 174.700 -0.153 0.000 1.059 47 T CA 0.795 62.871 62.100 -0.039 0.000 1.137 47 T CB -0.060 68.845 68.868 0.062 0.000 0.879 47 T HN 0.164 nan 8.240 nan 0.000 0.467 48 I N -0.102 120.280 120.570 -0.312 0.000 2.113 48 I HA -0.171 3.998 4.170 -0.001 0.000 0.238 48 I C 2.205 178.274 176.117 -0.080 0.000 1.070 48 I CA 1.492 62.605 61.300 -0.310 0.000 1.332 48 I CB -0.440 37.307 38.000 -0.422 0.000 1.044 48 I HN 0.157 nan 8.210 nan 0.000 0.402 49 Y N 1.218 121.470 120.300 -0.081 0.000 2.069 49 Y HA -0.362 4.187 4.550 -0.001 0.000 0.278 49 Y C 2.444 178.397 175.900 0.089 0.000 1.175 49 Y CA 2.083 60.209 58.100 0.045 0.000 1.134 49 Y CB -0.276 38.138 38.460 -0.077 0.000 0.965 49 Y HN 0.109 nan 8.280 nan 0.000 0.498 50 L N -0.410 120.930 121.223 0.196 0.000 2.017 50 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 50 L C 2.112 179.002 176.870 0.035 0.000 1.073 50 L CA 1.866 56.781 54.840 0.124 0.000 0.745 50 L CB -0.801 41.292 42.059 0.057 0.000 0.894 50 L HN 0.268 nan 8.230 nan 0.000 0.432 51 M N -1.035 118.547 119.600 -0.029 0.000 2.086 51 M HA -0.169 4.310 4.480 -0.001 0.000 0.261 51 M C 2.337 178.569 176.300 -0.113 0.000 1.067 51 M CA 1.789 57.036 55.300 -0.088 0.000 1.116 51 M CB -1.044 31.464 32.600 -0.154 0.000 1.348 51 M HN 0.313 nan 8.290 nan 0.000 0.407 52 L N -2.123 119.010 121.223 -0.151 0.000 2.068 52 L HA -0.179 4.161 4.340 -0.001 0.000 0.204 52 L C 2.081 178.724 176.870 -0.379 0.000 1.076 52 L CA 1.192 55.870 54.840 -0.270 0.000 0.753 52 L CB -0.712 41.143 42.059 -0.339 0.000 0.910 52 L HN 0.210 nan 8.230 nan 0.000 0.439 53 Y N -0.255 119.825 120.300 -0.368 0.000 2.482 53 Y HA 0.209 4.758 4.550 -0.001 0.000 0.270 53 Y C 1.801 177.606 175.900 -0.157 0.000 1.152 53 Y CA 0.492 58.375 58.100 -0.362 0.000 1.292 53 Y CB 0.130 38.123 38.460 -0.779 0.000 1.070 53 Y HN 0.292 nan 8.280 nan 0.000 0.528 54 G N 0.432 109.252 108.800 0.032 0.000 2.157 54 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.248 54 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.248 54 G C 0.189 175.179 174.900 0.150 0.000 0.979 54 G CA 0.522 45.670 45.100 0.080 0.000 0.650 54 G HN 0.385 nan 8.290 nan 0.000 0.529 55 K N -0.784 119.733 120.400 0.196 0.000 2.617 55 K HA 0.599 4.918 4.320 -0.001 0.000 0.293 55 K C -0.886 175.837 176.600 0.206 0.000 1.034 55 K CA -1.128 55.283 56.287 0.207 0.000 0.884 55 K CB 0.573 33.189 32.500 0.194 0.000 1.541 55 K HN 0.278 nan 8.250 nan 0.000 0.409 56 L N 2.469 123.716 121.223 0.040 0.000 2.416 56 L HA 0.293 4.632 4.340 -0.001 0.000 0.272 56 L C -1.868 174.904 176.870 -0.163 0.000 1.161 56 L CA -1.757 53.034 54.840 -0.083 0.000 0.845 56 L CB 0.643 42.592 42.059 -0.183 0.000 1.119 56 L HN 0.485 nan 8.230 nan 0.000 0.464 57 P HA 0.058 nan 4.420 nan 0.000 0.271 57 P C -0.337 176.722 177.300 -0.402 0.000 1.220 57 P CA -0.431 62.206 63.100 -0.771 0.000 0.768 57 P CB 0.589 31.756 31.700 -0.889 0.000 0.848 58 T N -0.015 114.334 114.554 -0.342 0.000 2.900 58 T HA 0.060 4.409 4.350 -0.001 0.000 0.307 58 T C 1.393 175.968 174.700 -0.209 0.000 1.065 58 T CA -0.444 61.533 62.100 -0.204 0.000 1.105 58 T CB 0.630 69.410 68.868 -0.146 0.000 0.979 58 T HN 0.313 nan 8.240 nan 0.000 0.544 59 K N 0.938 121.252 120.400 -0.144 0.000 2.144 59 K HA -0.207 4.113 4.320 -0.001 0.000 0.209 59 K C 2.225 178.754 176.600 -0.119 0.000 1.047 59 K CA 1.927 58.142 56.287 -0.120 0.000 0.927 59 K CB -0.109 32.343 32.500 -0.081 0.000 0.716 59 K HN 0.758 nan 8.250 nan 0.000 0.454 60 K N 0.554 120.885 120.400 -0.115 0.000 2.314 60 K HA -0.041 4.278 4.320 -0.001 0.000 0.198 60 K C 1.378 177.904 176.600 -0.123 0.000 1.045 60 K CA 1.097 57.327 56.287 -0.095 0.000 0.988 60 K CB -0.007 32.452 32.500 -0.067 0.000 0.783 60 K HN 0.172 nan 8.250 nan 0.000 0.484 61 E N 1.191 121.275 120.200 -0.195 0.000 2.051 61 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 61 E C 2.062 178.489 176.600 -0.287 0.000 0.991 61 E CA 1.228 57.467 56.400 -0.269 0.000 0.799 61 E CB -0.194 29.224 29.700 -0.471 0.000 0.748 61 E HN 0.257 nan 8.360 nan 0.000 0.449 62 L N 1.352 122.377 121.223 -0.331 0.000 2.131 62 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 62 L C 2.130 178.941 176.870 -0.099 0.000 1.092 62 L CA 1.202 55.909 54.840 -0.222 0.000 0.759 62 L CB -0.127 41.810 42.059 -0.202 0.000 0.903 62 L HN 0.090 nan 8.230 nan 0.000 0.435 63 N N -0.028 118.621 118.700 -0.085 0.000 2.270 63 N HA -0.187 4.552 4.740 -0.001 0.000 0.181 63 N C 1.385 176.882 175.510 -0.020 0.000 1.016 63 N CA 1.594 54.622 53.050 -0.037 0.000 0.870 63 N CB -0.143 38.324 38.487 -0.033 0.000 0.979 63 N HN 0.422 nan 8.380 nan 0.000 0.431 64 D N 0.599 120.980 120.400 -0.031 0.000 2.084 64 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 64 D C 2.057 178.363 176.300 0.009 0.000 0.985 64 D CA 0.647 54.642 54.000 -0.009 0.000 0.826 64 D CB -0.529 40.264 40.800 -0.012 0.000 0.978 64 D HN 0.243 nan 8.370 nan 0.000 0.456 65 L N 1.689 122.919 121.223 0.012 0.000 1.997 65 L HA -0.255 4.084 4.340 -0.001 0.000 0.216 65 L C 2.086 178.974 176.870 0.031 0.000 1.074 65 L CA 1.984 56.850 54.840 0.043 0.000 0.763 65 L CB -0.409 41.702 42.059 0.086 0.000 0.890 65 L HN -0.127 nan 8.230 nan 0.000 0.434 66 K N -0.586 119.831 120.400 0.027 0.000 2.059 66 K HA -0.248 4.071 4.320 -0.001 0.000 0.212 66 K C 2.064 178.698 176.600 0.056 0.000 1.050 66 K CA 1.715 58.033 56.287 0.051 0.000 0.927 66 K CB -0.534 31.995 32.500 0.049 0.000 0.714 66 K HN 0.595 nan 8.250 nan 0.000 0.447 67 A N 1.604 124.448 122.820 0.039 0.000 1.877 67 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 67 A C 2.069 179.668 177.584 0.025 0.000 1.186 67 A CA 1.901 53.961 52.037 0.038 0.000 0.620 67 A CB -0.424 18.593 19.000 0.028 0.000 0.822 67 A HN 0.165 nan 8.150 nan 0.000 0.443 68 K N -0.016 120.395 120.400 0.018 0.000 2.001 68 K HA -0.137 4.182 4.320 -0.001 0.000 0.214 68 K C 1.803 178.385 176.600 -0.030 0.000 1.050 68 K CA 1.835 58.125 56.287 0.006 0.000 0.934 68 K CB -0.706 31.807 32.500 0.021 0.000 0.718 68 K HN 0.452 nan 8.250 nan 0.000 0.443 69 L N 0.746 121.949 121.223 -0.034 0.000 1.976 69 L HA -0.356 3.983 4.340 -0.001 0.000 0.223 69 L C 2.192 178.902 176.870 -0.267 0.000 1.081 69 L CA 1.814 56.582 54.840 -0.119 0.000 0.784 69 L CB -0.889 41.172 42.059 0.004 0.000 0.896 69 L HN 0.357 nan 8.230 nan 0.000 0.438 70 N N -0.093 118.565 118.700 -0.070 0.000 2.184 70 N HA -0.231 4.509 4.740 -0.001 0.000 0.190 70 N C 1.628 177.156 175.510 0.029 0.000 1.011 70 N CA 1.372 54.455 53.050 0.055 0.000 0.867 70 N CB -0.229 38.342 38.487 0.139 0.000 0.993 70 N HN 0.474 nan 8.380 nan 0.000 0.433 71 E N -0.037 120.154 120.200 -0.015 0.000 2.481 71 E HA -0.029 4.320 4.350 -0.001 0.000 0.195 71 E C 0.177 176.770 176.600 -0.012 0.000 1.047 71 E CA 0.365 56.770 56.400 0.008 0.000 0.867 71 E CB 0.289 29.994 29.700 0.009 0.000 0.858 71 E HN 0.257 nan 8.360 nan 0.000 0.513 72 E N -0.931 119.207 120.200 -0.104 0.000 2.693 72 E HA 0.056 4.405 4.350 -0.001 0.000 0.214 72 E C 0.312 176.869 176.600 -0.072 0.000 0.990 72 E CA -0.130 56.221 56.400 -0.083 0.000 1.047 72 E CB 0.230 29.871 29.700 -0.098 0.000 1.039 72 E HN 0.383 nan 8.360 nan 0.000 0.475 73 Y N 1.130 121.487 120.300 0.094 0.000 2.365 73 Y HA 0.050 4.599 4.550 -0.001 0.000 0.293 73 Y C 1.391 177.336 175.900 0.074 0.000 1.119 73 Y CA 0.299 58.454 58.100 0.091 0.000 1.203 73 Y CB 0.381 38.885 38.460 0.074 0.000 1.026 73 Y HN -0.004 nan 8.280 nan 0.000 0.549 74 E N 1.509 121.831 120.200 0.204 0.000 2.465 74 E HA 0.125 4.474 4.350 -0.001 0.000 0.260 74 E C -0.849 175.813 176.600 0.103 0.000 0.980 74 E CA -0.177 56.300 56.400 0.128 0.000 0.927 74 E CB 0.628 30.382 29.700 0.090 0.000 0.934 74 E HN 0.061 nan 8.360 nan 0.000 0.459 75 V N 2.265 122.229 119.914 0.083 0.000 2.604 75 V HA 0.565 4.684 4.120 -0.001 0.000 0.305 75 V C -2.469 173.644 176.094 0.031 0.000 1.043 75 V CA -2.445 59.889 62.300 0.057 0.000 0.888 75 V CB 1.257 33.117 31.823 0.061 0.000 0.995 75 V HN 0.592 nan 8.190 nan 0.000 0.429 76 P HA 0.047 nan 4.420 nan 0.000 0.264 76 P C 0.430 177.731 177.300 0.003 0.000 1.179 76 P CA 0.329 63.431 63.100 0.003 0.000 0.763 76 P CB 0.520 32.213 31.700 -0.011 0.000 0.806 77 Q N 1.867 121.666 119.800 -0.002 0.000 2.291 77 Q HA -0.213 4.127 4.340 -0.001 0.000 0.206 77 Q C 1.258 177.256 176.000 -0.004 0.000 0.976 77 Q CA 1.767 57.565 55.803 -0.008 0.000 0.875 77 Q CB -0.276 28.451 28.738 -0.018 0.000 0.927 77 Q HN 0.400 nan 8.270 nan 0.000 0.450 78 E N -0.936 119.262 120.200 -0.004 0.000 2.077 78 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 78 E C 1.923 178.526 176.600 0.006 0.000 0.989 78 E CA 1.358 57.757 56.400 -0.002 0.000 0.800 78 E CB -0.347 29.348 29.700 -0.008 0.000 0.746 78 E HN 0.193 nan 8.360 nan 0.000 0.452 79 V N 0.993 120.908 119.914 0.001 0.000 2.287 79 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 79 V C 2.238 178.361 176.094 0.048 0.000 1.053 79 V CA 1.730 64.035 62.300 0.009 0.000 1.027 79 V CB -0.624 31.196 31.823 -0.005 0.000 0.646 79 V HN 0.222 nan 8.190 nan 0.000 0.447 80 L N -0.175 121.081 121.223 0.056 0.000 2.046 80 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 80 L C 2.351 179.303 176.870 0.137 0.000 1.077 80 L CA 1.546 56.452 54.840 0.109 0.000 0.747 80 L CB -0.894 41.198 42.059 0.055 0.000 0.896 80 L HN 0.298 nan 8.230 nan 0.000 0.432 81 D N -0.520 119.917 120.400 0.061 0.000 2.123 81 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 81 D C 2.228 178.584 176.300 0.094 0.000 0.992 81 D CA 1.551 55.590 54.000 0.066 0.000 0.833 81 D CB -0.346 40.468 40.800 0.022 0.000 0.954 81 D HN 0.189 nan 8.370 nan 0.000 0.455 82 T N 0.727 115.320 114.554 0.066 0.000 2.684 82 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 82 T C 2.147 176.880 174.700 0.056 0.000 1.036 82 T CA 0.665 62.794 62.100 0.047 0.000 1.148 82 T CB -0.250 68.633 68.868 0.025 0.000 0.863 82 T HN 0.145 nan 8.240 nan 0.000 0.436 83 I N -0.545 120.075 120.570 0.083 0.000 2.252 83 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 83 I C 1.819 177.935 176.117 -0.002 0.000 1.102 83 I CA 1.335 62.661 61.300 0.043 0.000 1.385 83 I CB -0.220 37.819 38.000 0.065 0.000 1.064 83 I HN 0.265 nan 8.210 nan 0.000 0.414 84 Y N 0.214 120.508 120.300 -0.010 0.000 2.561 84 Y HA -0.024 4.525 4.550 -0.001 0.000 0.291 84 Y C 2.101 177.991 175.900 -0.016 0.000 1.141 84 Y CA 0.716 58.807 58.100 -0.015 0.000 1.303 84 Y CB -0.176 38.275 38.460 -0.016 0.000 1.015 84 Y HN 0.117 nan 8.280 nan 0.000 0.547 85 L N -0.913 120.362 121.223 0.088 0.000 2.313 85 L HA -0.068 4.271 4.340 -0.001 0.000 0.214 85 L C 0.683 177.554 176.870 0.002 0.000 1.119 85 L CA 0.138 55.003 54.840 0.041 0.000 0.809 85 L CB -0.201 41.877 42.059 0.031 0.000 0.933 85 L HN 0.113 nan 8.230 nan 0.000 0.449 86 M N 0.139 119.726 119.600 -0.022 0.000 2.228 86 M HA 0.264 4.743 4.480 -0.001 0.000 0.326 86 M C -2.135 174.126 176.300 -0.065 0.000 1.122 86 M CA -2.551 52.724 55.300 -0.041 0.000 1.161 86 M CB -0.847 31.725 32.600 -0.047 0.000 1.437 86 M HN -0.304 nan 8.290 nan 0.000 0.465 87 P HA 0.037 nan 4.420 nan 0.000 0.265 87 P C 0.343 177.580 177.300 -0.106 0.000 1.193 87 P CA 0.125 63.182 63.100 -0.071 0.000 0.765 87 P CB 0.201 31.864 31.700 -0.061 0.000 0.823 88 K N 2.846 123.176 120.400 -0.117 0.000 2.211 88 K HA -0.201 4.118 4.320 -0.001 0.000 0.204 88 K C 0.575 177.070 176.600 -0.175 0.000 1.047 88 K CA 1.681 57.873 56.287 -0.158 0.000 0.935 88 K CB -0.258 32.157 32.500 -0.142 0.000 0.728 88 K HN 0.264 nan 8.250 nan 0.000 0.452 89 E N 1.065 121.181 120.200 -0.140 0.000 2.494 89 E HA 0.150 4.499 4.350 -0.001 0.000 0.193 89 E C 0.206 176.726 176.600 -0.133 0.000 1.074 89 E CA 0.405 56.718 56.400 -0.146 0.000 0.867 89 E CB 0.141 29.780 29.700 -0.102 0.000 0.924 89 E HN 0.454 nan 8.360 nan 0.000 0.502 90 A N 1.527 124.275 122.820 -0.120 0.000 2.425 90 A HA 0.054 4.373 4.320 -0.001 0.000 0.242 90 A C 0.442 177.968 177.584 -0.097 0.000 1.077 90 A CA -0.411 51.572 52.037 -0.090 0.000 0.781 90 A CB 0.240 19.196 19.000 -0.073 0.000 1.020 90 A HN 0.177 nan 8.150 nan 0.000 0.494 91 D N 0.876 121.239 120.400 -0.062 0.000 2.400 91 D HA 0.238 4.878 4.640 -0.001 0.000 0.238 91 D C 1.176 177.464 176.300 -0.019 0.000 1.157 91 D CA 0.638 54.614 54.000 -0.039 0.000 0.889 91 D CB 1.150 41.939 40.800 -0.018 0.000 1.199 91 D HN 0.446 nan 8.370 nan 0.000 0.436 92 A N 3.942 126.776 122.820 0.022 0.000 1.970 92 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 92 A C 2.142 179.759 177.584 0.055 0.000 1.170 92 A CA 0.501 52.575 52.037 0.061 0.000 0.645 92 A CB -0.230 18.864 19.000 0.155 0.000 0.816 92 A HN 0.631 nan 8.150 nan 0.000 0.447 93 I N 0.288 120.886 120.570 0.047 0.000 2.394 93 I HA -0.136 4.033 4.170 -0.001 0.000 0.251 93 I C 2.591 178.729 176.117 0.036 0.000 1.136 93 I CA 1.188 62.519 61.300 0.051 0.000 1.425 93 I CB -1.924 36.103 38.000 0.046 0.000 1.079 93 I HN 0.317 nan 8.210 nan 0.000 0.425 94 G N 1.046 109.857 108.800 0.018 0.000 2.421 94 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.216 94 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.216 94 G C 1.820 176.724 174.900 0.006 0.000 1.171 94 G CA 0.427 45.530 45.100 0.005 0.000 0.775 94 G HN 0.329 nan 8.290 nan 0.000 0.543 95 L N -0.300 120.926 121.223 0.004 0.000 2.083 95 L HA -0.035 4.305 4.340 -0.001 0.000 0.209 95 L C 2.788 179.673 176.870 0.025 0.000 1.083 95 L CA 0.125 54.966 54.840 0.002 0.000 0.752 95 L CB -0.401 41.650 42.059 -0.012 0.000 0.899 95 L HN 0.119 nan 8.230 nan 0.000 0.433 96 L N 0.091 121.341 121.223 0.045 0.000 1.994 96 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 96 L C 2.520 179.422 176.870 0.053 0.000 1.071 96 L CA 1.686 56.566 54.840 0.066 0.000 0.745 96 L CB -1.104 41.009 42.059 0.091 0.000 0.892 96 L HN 0.303 nan 8.230 nan 0.000 0.431 97 E N -0.764 119.459 120.200 0.038 0.000 2.108 97 E HA -0.259 4.090 4.350 -0.001 0.000 0.203 97 E C 2.170 178.779 176.600 0.014 0.000 1.022 97 E CA 2.183 58.595 56.400 0.020 0.000 0.823 97 E CB 0.008 29.714 29.700 0.010 0.000 0.744 97 E HN 0.275 nan 8.360 nan 0.000 0.456 98 V N 0.136 120.056 119.914 0.011 0.000 2.287 98 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 98 V C 2.329 178.425 176.094 0.004 0.000 1.053 98 V CA 2.012 64.314 62.300 0.004 0.000 1.027 98 V CB -0.947 30.878 31.823 0.002 0.000 0.646 98 V HN 0.514 nan 8.190 nan 0.000 0.447 99 G N 0.082 108.892 108.800 0.016 0.000 2.408 99 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 99 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 99 G C 1.729 176.624 174.900 -0.008 0.000 1.150 99 G CA 1.564 46.672 45.100 0.014 0.000 0.776 99 G HN 0.578 nan 8.290 nan 0.000 0.542 100 T N -0.341 114.225 114.554 0.020 0.000 2.896 100 T HA 0.267 4.616 4.350 -0.001 0.000 0.263 100 T C 2.615 177.305 174.700 -0.017 0.000 1.050 100 T CA 1.355 63.473 62.100 0.031 0.000 1.140 100 T CB -0.266 68.661 68.868 0.098 0.000 0.877 100 T HN 0.286 nan 8.240 nan 0.000 0.457 101 A N 2.071 124.885 122.820 -0.011 0.000 1.902 101 A HA 0.299 4.618 4.320 -0.001 0.000 0.217 101 A C 2.795 180.347 177.584 -0.054 0.000 1.181 101 A CA 1.831 53.856 52.037 -0.019 0.000 0.623 101 A CB -1.411 17.584 19.000 -0.008 0.000 0.818 101 A HN 0.662 nan 8.150 nan 0.000 0.443 102 A N -0.142 122.643 122.820 -0.059 0.000 1.865 102 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 102 A C 2.170 179.667 177.584 -0.145 0.000 1.191 102 A CA 1.602 53.594 52.037 -0.073 0.000 0.623 102 A CB -0.772 18.200 19.000 -0.047 0.000 0.826 102 A HN 0.471 nan 8.150 nan 0.000 0.444 103 L N -0.715 120.358 121.223 -0.250 0.000 2.079 103 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 103 L C 3.065 179.598 176.870 -0.562 0.000 1.081 103 L CA 1.065 55.594 54.840 -0.519 0.000 0.752 103 L CB -0.496 41.025 42.059 -0.898 0.000 0.896 103 L HN 0.475 nan 8.230 nan 0.000 0.433 104 A N -0.207 122.423 122.820 -0.316 0.000 1.902 104 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 104 A C 2.485 180.046 177.584 -0.037 0.000 1.181 104 A CA 2.022 54.017 52.037 -0.069 0.000 0.623 104 A CB -0.602 18.420 19.000 0.037 0.000 0.818 104 A HN 0.523 nan 8.150 nan 0.000 0.443 105 S N -0.934 114.733 115.700 -0.055 0.000 2.496 105 S HA 0.124 4.594 4.470 -0.001 0.000 0.224 105 S C 1.643 176.225 174.600 -0.030 0.000 0.996 105 S CA 0.818 59.005 58.200 -0.023 0.000 0.927 105 S CB -0.451 62.740 63.200 -0.015 0.000 0.774 105 S HN 0.437 nan 8.310 nan 0.000 0.524 106 I N 1.653 122.184 120.570 -0.065 0.000 2.876 106 I HA 0.048 4.218 4.170 -0.001 0.000 0.264 106 I C 1.122 177.224 176.117 -0.025 0.000 1.204 106 I CA 0.732 62.002 61.300 -0.050 0.000 1.485 106 I CB -0.086 37.867 38.000 -0.078 0.000 1.103 106 I HN 0.242 nan 8.210 nan 0.000 0.446 107 D N 1.352 121.740 120.400 -0.020 0.000 3.008 107 D HA -0.033 4.607 4.640 -0.001 0.000 0.242 107 D C 1.341 177.693 176.300 0.086 0.000 1.222 107 D CA 0.173 54.205 54.000 0.053 0.000 0.883 107 D CB -0.023 40.847 40.800 0.116 0.000 1.110 107 D HN -0.040 nan 8.370 nan 0.000 0.455 108 K N 0.066 120.503 120.400 0.061 0.000 2.589 108 K HA -0.143 4.176 4.320 -0.001 0.000 0.195 108 K C 0.512 177.158 176.600 0.077 0.000 1.040 108 K CA 0.449 56.776 56.287 0.066 0.000 0.950 108 K CB -0.240 32.285 32.500 0.041 0.000 0.781 108 K HN 0.408 nan 8.250 nan 0.000 0.486 109 N N 0.308 119.063 118.700 0.093 0.000 2.908 109 N HA 0.043 4.783 4.740 -0.001 0.000 0.316 109 N C -1.567 174.011 175.510 0.115 0.000 1.619 109 N CA -0.241 52.854 53.050 0.075 0.000 1.045 109 N CB 0.209 38.729 38.487 0.054 0.000 1.357 109 N HN -0.104 nan 8.380 nan 0.000 0.501 110 F N 1.213 121.142 119.950 -0.036 0.000 2.532 110 F HA 0.531 5.057 4.527 -0.001 0.000 0.321 110 F C -0.988 174.751 175.800 -0.103 0.000 1.089 110 F CA -0.708 57.236 58.000 -0.093 0.000 0.926 110 F CB 1.605 40.530 39.000 -0.126 0.000 1.168 110 F HN -0.123 nan 8.300 nan 0.000 0.459 111 K N 5.335 124.831 120.400 -1.506 0.000 2.637 111 K HA 0.271 4.591 4.320 -0.001 0.000 0.248 111 K C -1.569 174.364 176.600 -1.112 0.000 0.971 111 K CA -0.281 55.427 56.287 -0.966 0.000 0.858 111 K CB 0.883 33.114 32.500 -0.448 0.000 1.170 111 K HN 0.657 nan 8.250 nan 0.000 0.443 112 W N 3.913 124.819 121.300 -0.657 0.000 2.226 112 W HA -0.054 4.605 4.660 -0.001 0.000 0.352 112 W C 0.488 176.873 176.519 -0.222 0.000 1.277 112 W CA 0.733 57.914 57.345 -0.273 0.000 1.305 112 W CB 0.392 29.813 29.460 -0.065 0.000 1.193 112 W HN 0.545 nan 8.180 nan 0.000 0.596 113 K N 0.644 121.174 120.400 0.215 0.000 3.148 113 K HA -0.283 4.037 4.320 -0.001 0.000 0.267 113 K C 0.123 176.716 176.600 -0.013 0.000 0.996 113 K CA 1.015 57.356 56.287 0.091 0.000 0.737 113 K CB -0.880 31.658 32.500 0.064 0.000 1.308 113 K HN 0.648 nan 8.250 nan 0.000 0.470 114 E N -0.338 119.823 120.200 -0.065 0.000 3.249 114 E HA 0.085 4.434 4.350 -0.001 0.000 0.184 114 E C 0.213 176.782 176.600 -0.052 0.000 1.163 114 E CA -0.197 56.154 56.400 -0.082 0.000 1.353 114 E CB 0.422 30.039 29.700 -0.139 0.000 1.466 114 E HN 0.325 nan 8.360 nan 0.000 0.502 115 N N 1.103 119.767 118.700 -0.061 0.000 2.646 115 N HA 0.042 4.782 4.740 -0.001 0.000 0.296 115 N C -0.530 174.969 175.510 -0.018 0.000 1.886 115 N CA -0.028 53.005 53.050 -0.030 0.000 0.855 115 N CB 0.656 39.131 38.487 -0.020 0.000 1.336 115 N HN -0.009 nan 8.380 nan 0.000 0.496 116 D N 1.070 121.468 120.400 -0.003 0.000 2.127 116 D HA -0.239 4.400 4.640 -0.001 0.000 0.190 116 D C 1.507 177.770 176.300 -0.061 0.000 1.000 116 D CA 1.626 55.634 54.000 0.012 0.000 0.839 116 D CB 0.223 41.096 40.800 0.122 0.000 0.955 116 D HN 0.407 nan 8.370 nan 0.000 0.446 117 K N 0.395 120.714 120.400 -0.135 0.000 2.044 117 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 117 K C 2.174 178.690 176.600 -0.139 0.000 1.049 117 K CA 1.338 57.472 56.287 -0.255 0.000 0.927 117 K CB -0.133 32.034 32.500 -0.555 0.000 0.713 117 K HN 0.229 nan 8.250 nan 0.000 0.443 118 E N 0.822 120.985 120.200 -0.062 0.000 2.106 118 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 118 E C 1.929 178.513 176.600 -0.027 0.000 0.984 118 E CA 1.077 57.474 56.400 -0.005 0.000 0.806 118 E CB 0.184 29.897 29.700 0.021 0.000 0.750 118 E HN -0.040 nan 8.360 nan 0.000 0.458 119 K N 0.776 121.152 120.400 -0.040 0.000 2.057 119 K HA -0.031 4.288 4.320 -0.001 0.000 0.206 119 K C 1.771 178.289 176.600 -0.137 0.000 1.050 119 K CA 1.407 57.651 56.287 -0.072 0.000 0.935 119 K CB -0.670 31.812 32.500 -0.030 0.000 0.715 119 K HN 0.187 nan 8.250 nan 0.000 0.439 120 A N 0.535 123.276 122.820 -0.131 0.000 1.902 120 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 120 A C 2.319 179.846 177.584 -0.095 0.000 1.181 120 A CA 1.597 53.556 52.037 -0.130 0.000 0.623 120 A CB -0.634 18.302 19.000 -0.106 0.000 0.818 120 A HN 0.311 nan 8.150 nan 0.000 0.443 121 I N 0.715 121.241 120.570 -0.073 0.000 2.208 121 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 121 I C 2.896 178.991 176.117 -0.037 0.000 1.097 121 I CA 1.754 63.025 61.300 -0.049 0.000 1.363 121 I CB -0.201 37.793 38.000 -0.011 0.000 1.051 121 I HN 0.517 nan 8.210 nan 0.000 0.413 122 S N 0.759 116.437 115.700 -0.036 0.000 2.423 122 S HA -0.074 4.395 4.470 -0.001 0.000 0.231 122 S C 1.947 176.556 174.600 0.015 0.000 1.014 122 S CA 0.785 58.977 58.200 -0.014 0.000 0.965 122 S CB -0.638 62.563 63.200 0.002 0.000 0.785 122 S HN 0.439 nan 8.310 nan 0.000 0.495 123 I N 1.009 121.558 120.570 -0.034 0.000 2.406 123 I HA -0.048 4.121 4.170 -0.001 0.000 0.249 123 I C 2.373 178.542 176.117 0.087 0.000 1.122 123 I CA 0.965 62.260 61.300 -0.008 0.000 1.431 123 I CB -0.442 37.435 38.000 -0.205 0.000 1.087 123 I HN 0.281 nan 8.210 nan 0.000 0.424 124 I N 1.307 121.914 120.570 0.062 0.000 2.163 124 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 124 I C 2.846 179.149 176.117 0.309 0.000 1.085 124 I CA 1.592 62.969 61.300 0.129 0.000 1.347 124 I CB -0.393 37.607 38.000 -0.000 0.000 1.044 124 I HN 0.184 nan 8.210 nan 0.000 0.408 125 A N 0.654 123.623 122.820 0.248 0.000 1.898 125 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 125 A C 2.250 180.027 177.584 0.321 0.000 1.181 125 A CA 1.662 53.862 52.037 0.271 0.000 0.620 125 A CB -0.402 18.482 19.000 -0.194 0.000 0.819 125 A HN 0.321 nan 8.150 nan 0.000 0.442 126 K N -0.896 119.643 120.400 0.231 0.000 2.217 126 K HA 0.052 4.372 4.320 -0.001 0.000 0.202 126 K C 2.008 178.760 176.600 0.254 0.000 1.051 126 K CA 1.074 57.507 56.287 0.242 0.000 0.952 126 K CB -0.162 32.469 32.500 0.218 0.000 0.736 126 K HN 0.326 nan 8.250 nan 0.000 0.453 127 M N 0.448 120.206 119.600 0.263 0.000 2.117 127 M HA -0.098 4.381 4.480 -0.001 0.000 0.262 127 M C 2.369 178.816 176.300 0.245 0.000 1.065 127 M CA 1.472 56.915 55.300 0.238 0.000 1.114 127 M CB -0.796 31.934 32.600 0.218 0.000 1.361 127 M HN 0.220 nan 8.290 nan 0.000 0.408 128 A N -0.149 122.856 122.820 0.308 0.000 1.892 128 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 128 A C 2.254 180.020 177.584 0.302 0.000 1.188 128 A CA 2.495 54.680 52.037 0.246 0.000 0.631 128 A CB -1.208 17.813 19.000 0.034 0.000 0.822 128 A HN 0.492 nan 8.150 nan 0.000 0.447 129 T N 0.394 115.107 114.554 0.265 0.000 2.708 129 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 129 T C 1.826 176.633 174.700 0.177 0.000 1.037 129 T CA 1.401 63.616 62.100 0.192 0.000 1.146 129 T CB -0.402 68.586 68.868 0.199 0.000 0.865 129 T HN 0.366 nan 8.240 nan 0.000 0.435 130 L N 0.722 122.055 121.223 0.184 0.000 1.955 130 L HA -0.146 4.193 4.340 -0.001 0.000 0.213 130 L C 2.711 179.684 176.870 0.173 0.000 1.072 130 L CA 1.350 56.285 54.840 0.159 0.000 0.755 130 L CB -0.882 41.265 42.059 0.147 0.000 0.888 130 L HN 0.152 nan 8.230 nan 0.000 0.432 131 V N 0.129 120.169 119.914 0.209 0.000 2.282 131 V HA -0.354 3.765 4.120 -0.001 0.000 0.249 131 V C 2.749 179.012 176.094 0.281 0.000 1.057 131 V CA 1.942 64.388 62.300 0.243 0.000 1.032 131 V CB -1.159 30.816 31.823 0.254 0.000 0.645 131 V HN 0.537 nan 8.190 nan 0.000 0.447 132 A N 0.444 123.435 122.820 0.285 0.000 1.883 132 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 132 A C 2.066 179.717 177.584 0.111 0.000 1.186 132 A CA 2.142 54.204 52.037 0.042 0.000 0.624 132 A CB -0.663 18.275 19.000 -0.103 0.000 0.822 132 A HN 0.622 nan 8.150 nan 0.000 0.444 133 N N -0.156 118.621 118.700 0.127 0.000 2.457 133 N HA -0.044 4.695 4.740 -0.001 0.000 0.180 133 N C 1.596 177.173 175.510 0.111 0.000 1.050 133 N CA 1.107 54.242 53.050 0.142 0.000 0.906 133 N CB -0.035 38.559 38.487 0.178 0.000 0.968 133 N HN 0.288 nan 8.380 nan 0.000 0.445 134 V N 0.888 120.874 119.914 0.120 0.000 2.427 134 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 134 V C 2.090 178.267 176.094 0.139 0.000 1.051 134 V CA 1.218 63.567 62.300 0.081 0.000 1.048 134 V CB -0.634 31.254 31.823 0.109 0.000 0.666 134 V HN 0.245 nan 8.190 nan 0.000 0.456 135 Y N 1.871 122.223 120.300 0.086 0.000 2.114 135 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 135 Y C 2.679 178.631 175.900 0.087 0.000 1.143 135 Y CA 1.681 59.863 58.100 0.136 0.000 1.135 135 Y CB -0.453 38.066 38.460 0.099 0.000 0.980 135 Y HN 0.148 nan 8.280 nan 0.000 0.499 136 R N -0.039 120.362 120.500 -0.166 0.000 2.091 136 R HA -0.220 4.119 4.340 -0.001 0.000 0.238 136 R C 2.342 178.538 176.300 -0.175 0.000 1.136 136 R CA 1.840 57.791 56.100 -0.247 0.000 0.959 136 R CB -0.528 29.757 30.300 -0.025 0.000 0.856 136 R HN 0.341 nan 8.270 nan 0.000 0.437 137 R N 1.794 122.158 120.500 -0.226 0.000 2.148 137 R HA -0.054 4.285 4.340 -0.001 0.000 0.227 137 R C 1.516 177.634 176.300 -0.302 0.000 1.103 137 R CA 1.454 57.249 56.100 -0.508 0.000 0.983 137 R CB 0.039 29.749 30.300 -0.983 0.000 0.874 137 R HN 0.077 nan 8.270 nan 0.000 0.451 138 K N -0.176 120.110 120.400 -0.190 0.000 2.365 138 K HA 0.021 4.341 4.320 -0.001 0.000 0.197 138 K C 0.844 177.379 176.600 -0.108 0.000 1.042 138 K CA 0.516 56.698 56.287 -0.174 0.000 0.987 138 K CB 0.401 32.775 32.500 -0.209 0.000 0.779 138 K HN 0.155 nan 8.250 nan 0.000 0.484 139 E N -0.271 119.859 120.200 -0.116 0.000 2.481 139 E HA 0.056 4.405 4.350 -0.001 0.000 0.198 139 E C 0.851 177.400 176.600 -0.085 0.000 1.027 139 E CA 0.143 56.485 56.400 -0.096 0.000 0.900 139 E CB 0.886 30.440 29.700 -0.244 0.000 0.993 139 E HN 0.421 nan 8.360 nan 0.000 0.482 140 G N 2.084 110.831 108.800 -0.088 0.000 2.143 140 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.248 140 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.248 140 G C 0.243 175.155 174.900 0.020 0.000 0.991 140 G CA 0.241 45.323 45.100 -0.029 0.000 0.689 140 G HN 0.178 nan 8.290 nan 0.000 0.522 141 N N 0.388 119.089 118.700 0.003 0.000 2.434 141 N HA 0.389 5.128 4.740 -0.001 0.000 0.266 141 N C 0.527 176.102 175.510 0.108 0.000 1.223 141 N CA -0.281 52.783 53.050 0.023 0.000 0.972 141 N CB 0.589 39.052 38.487 -0.040 0.000 1.207 141 N HN 0.113 nan 8.380 nan 0.000 0.525 142 K N 1.196 121.612 120.400 0.027 0.000 2.219 142 K HA 0.261 4.580 4.320 -0.001 0.000 0.258 142 K C -2.092 174.485 176.600 -0.037 0.000 1.008 142 K CA -1.205 55.052 56.287 -0.051 0.000 0.928 142 K CB -0.232 32.220 32.500 -0.081 0.000 0.983 142 K HN 0.415 nan 8.250 nan 0.000 0.484 143 P HA 0.197 nan 4.420 nan 0.000 0.271 143 P C -0.679 176.594 177.300 -0.046 0.000 1.218 143 P CA -0.125 62.935 63.100 -0.066 0.000 0.780 143 P CB 0.687 32.271 31.700 -0.193 0.000 0.901 144 R N 2.710 123.201 120.500 -0.015 0.000 2.574 144 R HA 0.496 4.835 4.340 -0.001 0.000 0.288 144 R C -0.676 175.607 176.300 -0.028 0.000 1.004 144 R CA -0.667 55.414 56.100 -0.032 0.000 0.895 144 R CB 1.132 31.404 30.300 -0.046 0.000 1.191 144 R HN 0.367 nan 8.270 nan 0.000 0.444 145 I N 5.136 125.691 120.570 -0.027 0.000 2.353 145 I HA 0.350 4.519 4.170 -0.001 0.000 0.293 145 I C -1.996 174.074 176.117 -0.077 0.000 0.992 145 I CA -2.642 58.648 61.300 -0.017 0.000 1.268 145 I CB 1.397 39.410 38.000 0.022 0.000 1.387 145 I HN 0.460 nan 8.210 nan 0.000 0.478 146 P HA 0.108 nan 4.420 nan 0.000 0.264 146 P C -0.650 176.475 177.300 -0.291 0.000 1.193 146 P CA 0.165 63.024 63.100 -0.402 0.000 0.763 146 P CB 0.535 31.645 31.700 -0.983 0.000 0.810 147 E N 4.467 124.553 120.200 -0.190 0.000 2.227 147 E HA 0.383 4.733 4.350 -0.001 0.000 0.268 147 E C -2.239 174.374 176.600 0.023 0.000 0.990 147 E CA -2.251 54.131 56.400 -0.031 0.000 0.856 147 E CB -0.070 29.627 29.700 -0.005 0.000 1.159 147 E HN 0.332 nan 8.360 nan 0.000 0.401 148 P HA -0.040 nan 4.420 nan 0.000 0.266 148 P C -0.837 176.536 177.300 0.121 0.000 1.195 148 P CA 0.275 63.491 63.100 0.193 0.000 0.768 148 P CB 0.714 32.508 31.700 0.157 0.000 0.838 149 S N 0.988 116.775 115.700 0.144 0.000 2.727 149 S HA 0.326 4.796 4.470 -0.001 0.000 0.278 149 S C 0.296 174.972 174.600 0.126 0.000 1.186 149 S CA -0.529 57.735 58.200 0.107 0.000 0.836 149 S CB 0.532 63.780 63.200 0.080 0.000 1.186 149 S HN 0.315 nan 8.310 nan 0.000 0.499 150 D N 1.168 121.630 120.400 0.104 0.000 2.219 150 D HA 0.125 4.765 4.640 -0.001 0.000 0.205 150 D C 1.090 177.469 176.300 0.132 0.000 0.970 150 D CA 1.423 55.483 54.000 0.100 0.000 0.851 150 D CB -0.394 40.452 40.800 0.077 0.000 0.943 150 D HN 0.745 nan 8.370 nan 0.000 0.488 151 S N -2.190 113.609 115.700 0.165 0.000 2.651 151 S HA 0.440 4.909 4.470 -0.001 0.000 0.279 151 S C 0.047 174.835 174.600 0.314 0.000 1.148 151 S CA -0.989 57.347 58.200 0.227 0.000 0.837 151 S CB 0.704 64.027 63.200 0.205 0.000 1.138 151 S HN -0.018 nan 8.310 nan 0.000 0.478 152 F N 1.582 121.668 119.950 0.226 0.000 2.187 152 F HA 0.261 4.788 4.527 -0.001 0.000 0.295 152 F C 2.419 178.373 175.800 0.257 0.000 1.091 152 F CA 1.440 59.617 58.000 0.295 0.000 1.308 152 F CB -0.681 38.519 39.000 0.334 0.000 1.030 152 F HN 0.799 nan 8.300 nan 0.000 0.487 153 A N 0.794 123.887 122.820 0.456 0.000 1.883 153 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 153 A C 2.225 179.948 177.584 0.231 0.000 1.186 153 A CA 2.154 54.386 52.037 0.325 0.000 0.624 153 A CB -0.984 18.192 19.000 0.293 0.000 0.822 153 A HN 0.495 nan 8.150 nan 0.000 0.444 154 K N -0.310 120.200 120.400 0.183 0.000 2.009 154 K HA -0.152 4.167 4.320 -0.001 0.000 0.210 154 K C 2.293 178.930 176.600 0.062 0.000 1.049 154 K CA 1.842 58.201 56.287 0.121 0.000 0.929 154 K CB -0.362 32.201 32.500 0.105 0.000 0.714 154 K HN 0.364 nan 8.250 nan 0.000 0.440 155 S N 0.146 115.857 115.700 0.018 0.000 2.368 155 S HA -0.205 4.264 4.470 -0.001 0.000 0.226 155 S C 1.585 176.076 174.600 -0.182 0.000 1.044 155 S CA 1.715 59.828 58.200 -0.146 0.000 1.062 155 S CB -0.527 62.496 63.200 -0.295 0.000 0.931 155 S HN 0.450 nan 8.310 nan 0.000 0.440 156 F N 2.057 121.821 119.950 -0.309 0.000 2.102 156 F HA -0.039 4.487 4.527 -0.001 0.000 0.298 156 F C 1.828 177.577 175.800 -0.085 0.000 1.105 156 F CA 1.267 59.114 58.000 -0.254 0.000 1.239 156 F CB -0.423 38.408 39.000 -0.282 0.000 0.991 156 F HN 0.104 nan 8.300 nan 0.000 0.474 157 L N -0.530 120.706 121.223 0.022 0.000 2.083 157 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 157 L C 2.428 179.279 176.870 -0.032 0.000 1.083 157 L CA 0.798 55.649 54.840 0.020 0.000 0.752 157 L CB -0.891 41.311 42.059 0.237 0.000 0.899 157 L HN 0.234 nan 8.230 nan 0.000 0.433 158 L N 0.112 121.315 121.223 -0.035 0.000 2.046 158 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 158 L C 2.705 179.515 176.870 -0.101 0.000 1.077 158 L CA 1.973 56.792 54.840 -0.035 0.000 0.747 158 L CB -0.717 41.319 42.059 -0.037 0.000 0.896 158 L HN 0.174 nan 8.230 nan 0.000 0.432 159 A N -1.904 120.803 122.820 -0.188 0.000 1.873 159 A HA -0.174 4.146 4.320 -0.001 0.000 0.215 159 A C 2.401 179.840 177.584 -0.242 0.000 1.186 159 A CA 1.941 53.858 52.037 -0.201 0.000 0.616 159 A CB -0.810 18.052 19.000 -0.231 0.000 0.823 159 A HN 0.465 nan 8.150 nan 0.000 0.442 160 S N -0.642 114.793 115.700 -0.443 0.000 2.343 160 S HA -0.093 4.376 4.470 -0.001 0.000 0.219 160 S C 1.597 175.902 174.600 -0.493 0.000 1.033 160 S CA 1.775 59.625 58.200 -0.583 0.000 1.014 160 S CB -0.538 61.955 63.200 -1.179 0.000 0.915 160 S HN 0.594 nan 8.310 nan 0.000 0.435 161 F N 0.638 120.539 119.950 -0.081 0.000 2.505 161 F HA 0.450 4.976 4.527 -0.001 0.000 0.289 161 F C 1.437 177.208 175.800 -0.048 0.000 1.101 161 F CA 0.240 58.208 58.000 -0.053 0.000 1.446 161 F CB -0.176 38.753 39.000 -0.118 0.000 1.123 161 F HN 0.199 nan 8.300 nan 0.000 0.564 162 A N 1.555 124.424 122.820 0.081 0.000 2.800 162 A HA -0.245 4.074 4.320 -0.001 0.000 0.292 162 A C 0.391 178.009 177.584 0.055 0.000 1.474 162 A CA 1.028 53.088 52.037 0.037 0.000 0.744 162 A CB -2.050 16.958 19.000 0.013 0.000 1.044 162 A HN 0.565 nan 8.150 nan 0.000 0.489 163 R N -0.434 120.109 120.500 0.072 0.000 2.515 163 R HA 0.481 4.820 4.340 -0.001 0.000 0.278 163 R C -0.630 175.690 176.300 0.034 0.000 1.107 163 R CA -0.359 55.765 56.100 0.041 0.000 0.945 163 R CB 0.972 31.289 30.300 0.029 0.000 1.219 163 R HN 0.480 nan 8.270 nan 0.000 0.434 164 E N 5.588 125.796 120.200 0.014 0.000 2.351 164 E HA 0.164 4.513 4.350 -0.001 0.000 0.266 164 E C -1.867 174.738 176.600 0.008 0.000 1.031 164 E CA -1.179 55.231 56.400 0.016 0.000 0.911 164 E CB 0.799 30.505 29.700 0.010 0.000 0.986 164 E HN 0.354 nan 8.360 nan 0.000 0.446 165 P HA 0.115 nan 4.420 nan 0.000 0.275 165 P C -0.667 176.640 177.300 0.013 0.000 1.266 165 P CA -0.515 62.595 63.100 0.018 0.000 0.793 165 P CB 0.778 32.516 31.700 0.062 0.000 1.074 166 T N -4.526 110.032 114.554 0.007 0.000 2.950 166 T HA 0.282 4.631 4.350 -0.001 0.000 0.288 166 T C 1.262 175.975 174.700 0.022 0.000 1.035 166 T CA -0.349 61.755 62.100 0.007 0.000 1.028 166 T CB 0.245 69.108 68.868 -0.008 0.000 1.109 166 T HN 0.279 nan 8.240 nan 0.000 0.514 167 T N 1.639 116.206 114.554 0.020 0.000 2.620 167 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 167 T C 1.360 176.075 174.700 0.026 0.000 1.044 167 T CA 2.235 64.351 62.100 0.026 0.000 1.161 167 T CB -0.763 68.115 68.868 0.018 0.000 0.862 167 T HN 0.746 nan 8.240 nan 0.000 0.438 168 D N 0.807 121.214 120.400 0.012 0.000 2.116 168 D HA -0.090 4.550 4.640 -0.001 0.000 0.193 168 D C 2.298 178.612 176.300 0.024 0.000 0.998 168 D CA 1.171 55.175 54.000 0.008 0.000 0.836 168 D CB -0.364 40.431 40.800 -0.009 0.000 0.951 168 D HN 0.574 nan 8.370 nan 0.000 0.449 169 E N 0.253 120.470 120.200 0.028 0.000 2.023 169 E HA -0.148 4.201 4.350 -0.001 0.000 0.196 169 E C 2.457 179.117 176.600 0.100 0.000 1.003 169 E CA 0.675 57.108 56.400 0.055 0.000 0.809 169 E CB -0.201 29.517 29.700 0.030 0.000 0.755 169 E HN 0.309 nan 8.360 nan 0.000 0.449 170 I N 1.430 122.057 120.570 0.095 0.000 2.248 170 I HA -0.307 3.863 4.170 -0.001 0.000 0.248 170 I C 2.392 178.581 176.117 0.119 0.000 1.107 170 I CA 1.233 62.607 61.300 0.123 0.000 1.373 170 I CB -0.430 37.633 38.000 0.105 0.000 1.055 170 I HN 0.142 nan 8.210 nan 0.000 0.418 171 N N 0.978 119.727 118.700 0.082 0.000 2.142 171 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 171 N C 1.828 177.372 175.510 0.058 0.000 1.023 171 N CA 1.616 54.704 53.050 0.062 0.000 0.852 171 N CB -0.066 38.440 38.487 0.032 0.000 0.998 171 N HN 0.321 nan 8.380 nan 0.000 0.424 172 A N 0.033 122.892 122.820 0.065 0.000 1.873 172 A HA -0.077 4.242 4.320 -0.001 0.000 0.215 172 A C 2.192 179.847 177.584 0.118 0.000 1.186 172 A CA 1.501 53.576 52.037 0.064 0.000 0.616 172 A CB -0.697 18.340 19.000 0.062 0.000 0.823 172 A HN 0.406 nan 8.150 nan 0.000 0.442 173 M N 0.520 120.233 119.600 0.189 0.000 2.065 173 M HA -0.171 4.308 4.480 -0.001 0.000 0.259 173 M C 1.656 178.059 176.300 0.172 0.000 1.069 173 M CA 2.501 57.956 55.300 0.258 0.000 1.110 173 M CB -0.784 32.020 32.600 0.340 0.000 1.328 173 M HN 0.513 nan 8.290 nan 0.000 0.405 174 D N -0.692 119.803 120.400 0.157 0.000 2.149 174 D HA -0.198 4.442 4.640 -0.001 0.000 0.198 174 D C 1.587 177.929 176.300 0.071 0.000 0.990 174 D CA 1.353 55.437 54.000 0.140 0.000 0.839 174 D CB 0.122 41.021 40.800 0.165 0.000 0.948 174 D HN 0.200 nan 8.370 nan 0.000 0.460 175 K N 0.219 120.634 120.400 0.026 0.000 2.167 175 K HA 0.129 4.448 4.320 -0.001 0.000 0.203 175 K C 2.096 178.623 176.600 -0.122 0.000 1.052 175 K CA 0.879 57.135 56.287 -0.053 0.000 0.956 175 K CB -0.702 31.732 32.500 -0.110 0.000 0.735 175 K HN 0.224 nan 8.250 nan 0.000 0.451 176 A N 1.838 124.623 122.820 -0.058 0.000 1.892 176 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 176 A C 2.327 179.930 177.584 0.030 0.000 1.188 176 A CA 1.437 53.489 52.037 0.025 0.000 0.631 176 A CB -0.779 18.398 19.000 0.294 0.000 0.822 176 A HN 0.191 nan 8.150 nan 0.000 0.447 177 L N -0.770 120.401 121.223 -0.087 0.000 2.017 177 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 177 L C 2.525 179.269 176.870 -0.211 0.000 1.073 177 L CA 1.535 56.133 54.840 -0.404 0.000 0.745 177 L CB -0.640 40.784 42.059 -1.059 0.000 0.894 177 L HN 0.380 nan 8.230 nan 0.000 0.432 178 I N -0.310 120.274 120.570 0.024 0.000 2.179 178 I HA -0.312 3.858 4.170 -0.001 0.000 0.242 178 I C 2.420 178.659 176.117 0.204 0.000 1.088 178 I CA 1.381 62.815 61.300 0.223 0.000 1.357 178 I CB -0.314 37.787 38.000 0.168 0.000 1.051 178 I HN 0.189 nan 8.210 nan 0.000 0.409 179 L N -0.893 120.336 121.223 0.009 0.000 2.191 179 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 179 L C 1.864 178.805 176.870 0.120 0.000 1.103 179 L CA 1.480 56.283 54.840 -0.061 0.000 0.769 179 L CB -0.362 41.426 42.059 -0.452 0.000 0.908 179 L HN 0.306 nan 8.230 nan 0.000 0.438 180 Y N -1.419 118.968 120.300 0.145 0.000 2.458 180 Y HA -0.014 4.535 4.550 -0.001 0.000 0.256 180 Y C 2.333 178.205 175.900 -0.046 0.000 1.159 180 Y CA -0.453 57.713 58.100 0.111 0.000 1.261 180 Y CB 0.313 38.810 38.460 0.061 0.000 1.119 180 Y HN 0.057 nan 8.280 nan 0.000 0.524 181 T N 0.016 114.671 114.554 0.168 0.000 2.653 181 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 181 T C 0.249 174.888 174.700 -0.101 0.000 1.035 181 T CA 1.897 63.983 62.100 -0.024 0.000 1.154 181 T CB -0.207 68.625 68.868 -0.061 0.000 0.862 181 T HN 0.253 nan 8.240 nan 0.000 0.441 182 D N -1.754 118.683 120.400 0.061 0.000 2.655 182 D HA 0.506 5.145 4.640 -0.001 0.000 0.229 182 D C -1.562 175.004 176.300 0.443 0.000 1.229 182 D CA -0.603 53.487 54.000 0.149 0.000 0.807 182 D CB 1.306 42.120 40.800 0.024 0.000 1.514 182 D HN 0.201 nan 8.370 nan 0.000 0.444 183 H N 1.292 120.521 119.070 0.264 0.000 3.319 183 H HA 0.262 4.817 4.556 -0.001 0.000 0.315 183 H C -0.854 174.600 175.328 0.211 0.000 1.434 183 H CA -0.053 56.160 56.048 0.274 0.000 1.602 183 H CB 0.172 30.141 29.762 0.346 0.000 2.265 183 H HN 0.570 nan 8.280 nan 0.000 0.368 184 E N 0.491 120.681 120.200 -0.016 0.000 4.986 184 E HA -0.182 4.167 4.350 -0.001 0.000 0.189 184 E C -1.037 175.580 176.600 0.029 0.000 1.463 184 E CA 1.074 57.477 56.400 0.005 0.000 2.419 184 E CB -0.563 29.169 29.700 0.054 0.000 2.049 184 E HN 0.197 nan 8.360 nan 0.000 0.476 185 V N 1.961 121.870 119.914 -0.007 0.000 2.315 185 V HA 0.311 4.430 4.120 -0.001 0.000 0.265 185 V C -1.797 174.278 176.094 -0.031 0.000 1.019 185 V CA -0.923 61.345 62.300 -0.053 0.000 0.824 185 V CB 0.304 32.067 31.823 -0.100 0.000 1.072 185 V HN 0.404 nan 8.190 nan 0.000 0.448 186 P HA 0.364 nan 4.420 nan 0.000 0.297 186 P C 1.081 178.297 177.300 -0.139 0.000 1.303 186 P CA -0.167 62.866 63.100 -0.112 0.000 0.753 186 P CB 1.127 32.750 31.700 -0.128 0.000 1.281 187 A N 0.137 122.778 122.820 -0.297 0.000 1.933 187 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 187 A C 2.256 179.830 177.584 -0.017 0.000 1.175 187 A CA 2.415 54.362 52.037 -0.150 0.000 0.628 187 A CB -1.828 17.081 19.000 -0.152 0.000 0.814 187 A HN 0.664 nan 8.150 nan 0.000 0.444 188 S N -0.708 115.091 115.700 0.164 0.000 2.356 188 S HA -0.159 4.310 4.470 -0.001 0.000 0.223 188 S C 1.857 176.443 174.600 -0.023 0.000 1.032 188 S CA 1.945 60.254 58.200 0.182 0.000 1.005 188 S CB -1.235 62.326 63.200 0.601 0.000 0.867 188 S HN 0.498 nan 8.310 nan 0.000 0.449 189 T N 2.023 116.674 114.554 0.162 0.000 2.812 189 T HA -0.038 4.312 4.350 -0.001 0.000 0.264 189 T C 2.028 176.673 174.700 -0.091 0.000 1.042 189 T CA 1.749 63.895 62.100 0.077 0.000 1.140 189 T CB -0.989 67.939 68.868 0.099 0.000 0.870 189 T HN 0.543 nan 8.240 nan 0.000 0.445 190 T N 2.183 116.682 114.554 -0.091 0.000 2.684 190 T HA -0.063 4.286 4.350 -0.001 0.000 0.267 190 T C 2.415 177.030 174.700 -0.140 0.000 1.036 190 T CA 1.276 63.299 62.100 -0.128 0.000 1.148 190 T CB -0.548 68.257 68.868 -0.104 0.000 0.863 190 T HN 0.444 nan 8.240 nan 0.000 0.436 191 A N 1.296 124.040 122.820 -0.127 0.000 1.930 191 A HA 0.243 4.563 4.320 -0.001 0.000 0.217 191 A C 2.647 180.134 177.584 -0.162 0.000 1.175 191 A CA 1.668 53.626 52.037 -0.131 0.000 0.627 191 A CB -1.040 17.892 19.000 -0.114 0.000 0.815 191 A HN 0.499 nan 8.150 nan 0.000 0.443 192 A N -0.151 122.538 122.820 -0.218 0.000 1.940 192 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 192 A C 2.133 179.634 177.584 -0.139 0.000 1.176 192 A CA 1.603 53.524 52.037 -0.193 0.000 0.631 192 A CB -0.596 18.258 19.000 -0.243 0.000 0.814 192 A HN 0.471 nan 8.150 nan 0.000 0.446 193 L N -0.728 120.376 121.223 -0.199 0.000 2.056 193 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 193 L C 2.515 179.204 176.870 -0.302 0.000 1.078 193 L CA 1.060 55.696 54.840 -0.341 0.000 0.749 193 L CB -0.613 41.132 42.059 -0.523 0.000 0.901 193 L HN 0.224 nan 8.230 nan 0.000 0.433 194 V N 0.135 119.926 119.914 -0.205 0.000 2.287 194 V HA -0.340 3.779 4.120 -0.001 0.000 0.248 194 V C 2.765 178.818 176.094 -0.067 0.000 1.053 194 V CA 1.950 64.173 62.300 -0.128 0.000 1.027 194 V CB -1.087 30.679 31.823 -0.095 0.000 0.646 194 V HN 0.498 nan 8.190 nan 0.000 0.447 195 A N 0.084 122.874 122.820 -0.051 0.000 1.858 195 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 195 A C 2.441 180.061 177.584 0.061 0.000 1.190 195 A CA 2.192 54.234 52.037 0.008 0.000 0.617 195 A CB -0.979 18.027 19.000 0.009 0.000 0.827 195 A HN 0.595 nan 8.150 nan 0.000 0.443 196 A N 0.318 123.174 122.820 0.059 0.000 1.978 196 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 196 A C 2.455 180.076 177.584 0.060 0.000 1.170 196 A CA 2.351 54.442 52.037 0.090 0.000 0.636 196 A CB -1.044 17.995 19.000 0.065 0.000 0.810 196 A HN 1.139 nan 8.150 nan 0.000 0.448 197 S N -0.049 115.689 115.700 0.063 0.000 2.440 197 S HA -0.172 4.297 4.470 -0.001 0.000 0.238 197 S C 1.727 176.434 174.600 0.178 0.000 1.010 197 S CA 2.014 60.299 58.200 0.141 0.000 0.972 197 S CB -1.205 62.022 63.200 0.044 0.000 0.774 197 S HN 0.866 nan 8.310 nan 0.000 0.501 198 T N -0.840 113.791 114.554 0.129 0.000 3.107 198 T HA 0.390 4.739 4.350 -0.001 0.000 0.249 198 T C 0.835 175.622 174.700 0.145 0.000 1.096 198 T CA 0.215 62.392 62.100 0.128 0.000 1.012 198 T CB -0.762 68.162 68.868 0.093 0.000 0.977 198 T HN 0.551 nan 8.240 nan 0.000 0.527 199 L N 0.643 121.955 121.223 0.148 0.000 3.981 199 L HA -0.169 4.170 4.340 -0.001 0.000 0.403 199 L C 0.756 177.897 176.870 0.452 0.000 1.192 199 L CA 0.012 54.963 54.840 0.186 0.000 0.910 199 L CB -2.837 39.291 42.059 0.115 0.000 2.088 199 L HN 0.506 nan 8.230 nan 0.000 0.769 200 S N 0.729 116.646 115.700 0.363 0.000 2.606 200 S HA 0.205 4.675 4.470 -0.001 0.000 0.257 200 S C 0.550 175.414 174.600 0.440 0.000 1.327 200 S CA 0.120 58.510 58.200 0.317 0.000 0.984 200 S CB 0.754 64.068 63.200 0.191 0.000 0.941 200 S HN 0.485 nan 8.310 nan 0.000 0.576 201 D N 0.878 121.412 120.400 0.223 0.000 2.398 201 D HA 0.044 4.683 4.640 -0.001 0.000 0.247 201 D C 1.312 177.531 176.300 -0.136 0.000 1.227 201 D CA -0.394 53.590 54.000 -0.027 0.000 0.980 201 D CB 0.413 41.176 40.800 -0.063 0.000 1.106 201 D HN 0.620 nan 8.370 nan 0.000 0.493 202 M N -0.652 118.603 119.600 -0.575 0.000 2.200 202 M HA -0.104 4.375 4.480 -0.001 0.000 0.265 202 M C 2.027 178.162 176.300 -0.275 0.000 1.066 202 M CA 1.151 56.197 55.300 -0.424 0.000 1.127 202 M CB -0.325 31.858 32.600 -0.694 0.000 1.379 202 M HN 0.453 nan 8.290 nan 0.000 0.420 203 Y N -0.158 120.011 120.300 -0.218 0.000 2.242 203 Y HA -0.168 4.382 4.550 -0.001 0.000 0.291 203 Y C 2.807 178.663 175.900 -0.074 0.000 1.137 203 Y CA 1.181 59.212 58.100 -0.115 0.000 1.181 203 Y CB -0.427 37.969 38.460 -0.106 0.000 0.989 203 Y HN 0.187 nan 8.280 nan 0.000 0.527 204 S N -0.540 115.214 115.700 0.090 0.000 2.383 204 S HA -0.178 4.291 4.470 -0.001 0.000 0.227 204 S C 2.157 176.767 174.600 0.017 0.000 1.026 204 S CA 1.431 59.663 58.200 0.054 0.000 0.981 204 S CB -0.346 62.893 63.200 0.064 0.000 0.818 204 S HN 0.425 nan 8.310 nan 0.000 0.472 205 S N 1.927 117.637 115.700 0.015 0.000 2.383 205 S HA 0.051 4.520 4.470 -0.001 0.000 0.227 205 S C 1.791 176.317 174.600 -0.123 0.000 1.026 205 S CA 0.765 58.951 58.200 -0.022 0.000 0.981 205 S CB -0.419 62.812 63.200 0.053 0.000 0.818 205 S HN 0.351 nan 8.310 nan 0.000 0.472 206 L N 1.250 122.419 121.223 -0.089 0.000 2.046 206 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 206 L C 2.748 179.516 176.870 -0.170 0.000 1.077 206 L CA 1.303 56.054 54.840 -0.148 0.000 0.747 206 L CB -1.194 40.878 42.059 0.022 0.000 0.896 206 L HN 0.328 nan 8.230 nan 0.000 0.432 207 T N -0.114 114.401 114.554 -0.065 0.000 2.684 207 T HA -0.240 4.109 4.350 -0.001 0.000 0.267 207 T C 1.982 176.621 174.700 -0.101 0.000 1.036 207 T CA 1.431 63.500 62.100 -0.051 0.000 1.148 207 T CB -0.319 68.544 68.868 -0.009 0.000 0.863 207 T HN 0.477 nan 8.240 nan 0.000 0.436 208 A N 1.599 124.351 122.820 -0.114 0.000 1.883 208 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 208 A C 2.684 180.145 177.584 -0.204 0.000 1.186 208 A CA 2.147 54.107 52.037 -0.128 0.000 0.624 208 A CB -1.276 17.657 19.000 -0.111 0.000 0.822 208 A HN 0.533 nan 8.150 nan 0.000 0.444 209 A N -0.398 122.191 122.820 -0.384 0.000 1.883 209 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 209 A C 2.175 179.508 177.584 -0.418 0.000 1.186 209 A CA 1.599 53.265 52.037 -0.617 0.000 0.624 209 A CB -0.649 17.390 19.000 -1.602 0.000 0.822 209 A HN 0.491 nan 8.150 nan 0.000 0.444 210 L N -0.994 120.021 121.223 -0.347 0.000 2.141 210 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 210 L C 3.011 179.860 176.870 -0.035 0.000 1.094 210 L CA 0.863 55.644 54.840 -0.098 0.000 0.763 210 L CB -0.484 41.557 42.059 -0.031 0.000 0.908 210 L HN 0.464 nan 8.230 nan 0.000 0.437 211 A N -0.050 122.736 122.820 -0.055 0.000 1.929 211 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 211 A C 2.493 180.077 177.584 -0.000 0.000 1.176 211 A CA 1.442 53.466 52.037 -0.022 0.000 0.628 211 A CB -0.452 18.530 19.000 -0.030 0.000 0.816 211 A HN 0.370 nan 8.150 nan 0.000 0.444 212 A N -0.656 122.164 122.820 0.001 0.000 1.970 212 A HA 0.100 4.419 4.320 -0.001 0.000 0.216 212 A C 2.015 179.687 177.584 0.146 0.000 1.170 212 A CA 1.402 53.473 52.037 0.056 0.000 0.645 212 A CB -0.474 18.555 19.000 0.048 0.000 0.816 212 A HN 0.614 nan 8.150 nan 0.000 0.447 213 L N 0.081 121.385 121.223 0.135 0.000 2.201 213 L HA -0.061 4.278 4.340 -0.001 0.000 0.212 213 L C 2.123 179.001 176.870 0.012 0.000 1.105 213 L CA 2.321 57.205 54.840 0.073 0.000 0.775 213 L CB -0.458 41.656 42.059 0.092 0.000 0.913 213 L HN 0.444 nan 8.230 nan 0.000 0.440 214 K N -0.222 120.199 120.400 0.034 0.000 2.211 214 K HA 0.004 4.323 4.320 -0.001 0.000 0.203 214 K C 1.013 177.625 176.600 0.020 0.000 1.050 214 K CA 0.593 56.891 56.287 0.018 0.000 0.945 214 K CB -0.445 32.065 32.500 0.016 0.000 0.732 214 K HN 0.436 nan 8.250 nan 0.000 0.451 215 G N 1.861 110.686 108.800 0.041 0.000 2.484 215 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.235 215 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.235 215 G C -1.681 173.239 174.900 0.033 0.000 1.282 215 G CA -1.020 44.102 45.100 0.037 0.000 0.857 215 G HN 0.176 nan 8.290 nan 0.000 0.571 216 P HA -0.073 nan 4.420 nan 0.000 0.225 216 P C 1.347 178.658 177.300 0.018 0.000 1.148 216 P CA 0.752 63.857 63.100 0.009 0.000 0.779 216 P CB 0.212 31.913 31.700 0.001 0.000 0.780 217 L N -1.964 119.279 121.223 0.033 0.000 2.627 217 L HA 0.089 4.428 4.340 -0.001 0.000 0.232 217 L C 1.913 178.838 176.870 0.092 0.000 1.150 217 L CA 0.346 55.208 54.840 0.037 0.000 0.917 217 L CB -0.625 41.444 42.059 0.017 0.000 1.104 217 L HN 0.115 nan 8.230 nan 0.000 0.445 218 H N -0.814 118.236 119.070 -0.032 0.000 1.775 218 H HA 0.253 4.808 4.556 -0.001 0.000 0.164 218 H C 0.929 176.206 175.328 -0.084 0.000 0.968 218 H CA 0.436 56.461 56.048 -0.039 0.000 1.007 218 H CB 0.011 29.774 29.762 0.003 0.000 0.967 218 H HN 0.046 nan 8.280 nan 0.000 0.327 219 G N -1.175 107.566 108.800 -0.099 0.000 2.588 219 G HA2 0.396 4.355 3.960 -0.001 0.000 0.281 219 G HA3 0.396 4.355 3.960 -0.001 0.000 0.281 219 G C 0.799 175.634 174.900 -0.110 0.000 1.236 219 G CA -0.008 44.977 45.100 -0.193 0.000 0.969 219 G HN 1.064 nan 8.290 nan 0.000 0.504 220 G N -1.551 107.186 108.800 -0.104 0.000 2.184 220 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.264 220 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.264 220 G C 1.447 176.325 174.900 -0.037 0.000 0.975 220 G CA 1.386 46.456 45.100 -0.050 0.000 0.642 220 G HN 1.661 nan 8.290 nan 0.000 0.536 221 A N 0.783 123.562 122.820 -0.068 0.000 1.849 221 A HA 0.222 4.541 4.320 -0.001 0.000 0.217 221 A C 2.935 180.523 177.584 0.007 0.000 1.202 221 A CA 3.553 55.568 52.037 -0.037 0.000 0.629 221 A CB -1.269 17.684 19.000 -0.077 0.000 0.834 221 A HN 1.891 nan 8.150 nan 0.000 0.447 222 A N -0.633 122.199 122.820 0.020 0.000 1.948 222 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 222 A C 1.841 179.537 177.584 0.185 0.000 1.177 222 A CA 2.155 54.239 52.037 0.079 0.000 0.636 222 A CB -0.610 18.425 19.000 0.058 0.000 0.815 222 A HN 0.614 nan 8.150 nan 0.000 0.449 223 E N -0.737 119.587 120.200 0.207 0.000 2.204 223 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 223 E C 1.935 178.545 176.600 0.017 0.000 0.989 223 E CA 1.182 57.661 56.400 0.133 0.000 0.824 223 E CB -0.058 29.653 29.700 0.017 0.000 0.756 223 E HN 0.603 nan 8.360 nan 0.000 0.477 224 E N -0.093 120.101 120.200 -0.011 0.000 2.170 224 E HA 0.062 4.411 4.350 -0.001 0.000 0.191 224 E C 1.726 178.250 176.600 -0.126 0.000 0.981 224 E CA 0.905 57.274 56.400 -0.050 0.000 0.830 224 E CB -0.161 29.528 29.700 -0.019 0.000 0.775 224 E HN 0.244 nan 8.360 nan 0.000 0.470 225 A N 0.111 122.846 122.820 -0.141 0.000 1.832 225 A HA -0.155 4.164 4.320 -0.001 0.000 0.214 225 A C 2.147 179.205 177.584 -0.876 0.000 1.200 225 A CA 1.330 53.167 52.037 -0.333 0.000 0.610 225 A CB -1.117 17.761 19.000 -0.204 0.000 0.842 225 A HN 0.363 nan 8.150 nan 0.000 0.444 226 F N 0.860 120.246 119.950 -0.940 0.000 2.120 226 F HA -0.208 4.319 4.527 -0.001 0.000 0.300 226 F C 2.252 177.509 175.800 -0.904 0.000 1.095 226 F CA 2.179 59.490 58.000 -1.149 0.000 1.249 226 F CB -0.107 38.709 39.000 -0.307 0.000 0.995 226 F HN 0.139 nan 8.300 nan 0.000 0.480 227 K N -0.256 119.888 120.400 -0.426 0.000 2.160 227 K HA -0.256 4.063 4.320 -0.001 0.000 0.206 227 K C 2.041 178.383 176.600 -0.430 0.000 1.047 227 K CA 1.888 57.964 56.287 -0.352 0.000 0.930 227 K CB -0.270 32.126 32.500 -0.172 0.000 0.720 227 K HN 0.489 nan 8.250 nan 0.000 0.450 228 Q N -0.299 119.192 119.800 -0.514 0.000 2.050 228 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 228 Q C 2.025 177.686 176.000 -0.566 0.000 0.980 228 Q CA 1.827 57.349 55.803 -0.468 0.000 0.840 228 Q CB -0.258 28.240 28.738 -0.400 0.000 0.898 228 Q HN 0.381 nan 8.270 nan 0.000 0.424 229 F N 0.541 120.129 119.950 -0.604 0.000 2.126 229 F HA -0.211 4.315 4.527 -0.001 0.000 0.299 229 F C 2.161 177.651 175.800 -0.516 0.000 1.096 229 F CA 0.420 58.062 58.000 -0.597 0.000 1.255 229 F CB -0.437 38.172 39.000 -0.652 0.000 0.997 229 F HN 0.013 nan 8.300 nan 0.000 0.479 230 I N 0.417 120.672 120.570 -0.526 0.000 2.286 230 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 230 I C 2.509 178.517 176.117 -0.181 0.000 1.115 230 I CA 1.473 62.559 61.300 -0.357 0.000 1.392 230 I CB -0.553 37.188 38.000 -0.432 0.000 1.065 230 I HN 0.225 nan 8.210 nan 0.000 0.418 231 E N 1.708 121.770 120.200 -0.229 0.000 2.077 231 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 231 E C 2.308 178.807 176.600 -0.168 0.000 0.989 231 E CA 1.320 57.630 56.400 -0.149 0.000 0.800 231 E CB 0.027 29.656 29.700 -0.119 0.000 0.746 231 E HN 0.471 nan 8.360 nan 0.000 0.452 232 I N -0.383 119.990 120.570 -0.328 0.000 2.113 232 I HA -0.181 3.989 4.170 -0.001 0.000 0.238 232 I C 2.248 178.312 176.117 -0.087 0.000 1.070 232 I CA 1.290 62.430 61.300 -0.266 0.000 1.332 232 I CB -0.675 37.125 38.000 -0.333 0.000 1.044 232 I HN 0.521 nan 8.210 nan 0.000 0.402 233 G N 0.948 109.720 108.800 -0.047 0.000 4.365 233 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.214 233 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.214 233 G C 0.141 175.035 174.900 -0.009 0.000 1.450 233 G CA 0.417 45.525 45.100 0.013 0.000 0.937 233 G HN 0.549 nan 8.290 nan 0.000 0.625 234 D N 1.078 121.466 120.400 -0.021 0.000 2.457 234 D HA 0.682 5.321 4.640 -0.001 0.000 0.240 234 D C -1.371 174.913 176.300 -0.027 0.000 1.041 234 D CA -1.638 52.345 54.000 -0.029 0.000 0.861 234 D CB 2.069 42.858 40.800 -0.018 0.000 1.394 234 D HN 0.056 nan 8.370 nan 0.000 0.473 235 P HA -0.104 nan 4.420 nan 0.000 0.220 235 P C 0.587 177.884 177.300 -0.005 0.000 1.144 235 P CA 0.758 63.841 63.100 -0.028 0.000 0.800 235 P CB 0.133 31.816 31.700 -0.029 0.000 0.772 236 N N -0.841 117.860 118.700 0.003 0.000 2.550 236 N HA -0.037 4.703 4.740 -0.001 0.000 0.186 236 N C 1.263 176.794 175.510 0.035 0.000 1.110 236 N CA 0.634 53.694 53.050 0.016 0.000 0.912 236 N CB -0.051 38.444 38.487 0.013 0.000 0.968 236 N HN 0.186 nan 8.380 nan 0.000 0.448 237 R N -0.166 120.359 120.500 0.041 0.000 2.334 237 R HA 0.203 4.542 4.340 -0.001 0.000 0.212 237 R C 1.838 178.214 176.300 0.127 0.000 0.897 237 R CA -0.046 56.102 56.100 0.080 0.000 1.056 237 R CB -0.525 29.822 30.300 0.077 0.000 1.046 237 R HN -0.010 nan 8.270 nan 0.000 0.513 238 V N 2.019 121.988 119.914 0.092 0.000 2.222 238 V HA -0.332 3.787 4.120 -0.001 0.000 0.252 238 V C 2.582 178.825 176.094 0.249 0.000 1.060 238 V CA 1.998 64.385 62.300 0.143 0.000 1.027 238 V CB -0.402 31.461 31.823 0.067 0.000 0.644 238 V HN 0.270 nan 8.190 nan 0.000 0.448 239 Q N -0.176 119.723 119.800 0.165 0.000 2.077 239 Q HA -0.230 4.109 4.340 -0.001 0.000 0.206 239 Q C 2.193 178.326 176.000 0.222 0.000 0.989 239 Q CA 2.023 57.937 55.803 0.185 0.000 0.853 239 Q CB -0.670 28.126 28.738 0.096 0.000 0.907 239 Q HN 0.733 nan 8.270 nan 0.000 0.418 240 N N -0.198 118.608 118.700 0.177 0.000 2.025 240 N HA -0.191 4.548 4.740 -0.001 0.000 0.194 240 N C 1.364 176.991 175.510 0.195 0.000 1.044 240 N CA 1.272 54.411 53.050 0.149 0.000 0.851 240 N CB -0.952 37.606 38.487 0.118 0.000 1.036 240 N HN 0.369 nan 8.380 nan 0.000 0.422 241 W N 1.236 122.574 121.300 0.064 0.000 2.333 241 W HA -0.198 4.461 4.660 -0.001 0.000 0.316 241 W C 2.250 178.802 176.519 0.056 0.000 1.215 241 W CA 1.312 58.687 57.345 0.050 0.000 1.278 241 W CB -0.742 28.751 29.460 0.056 0.000 1.154 241 W HN 0.027 nan 8.180 nan 0.000 0.486 242 F N 1.631 121.810 119.950 0.382 0.000 2.087 242 F HA -0.347 4.179 4.527 -0.001 0.000 0.299 242 F C 2.398 178.178 175.800 -0.032 0.000 1.100 242 F CA 2.667 60.779 58.000 0.187 0.000 1.226 242 F CB -1.173 37.936 39.000 0.183 0.000 0.983 242 F HN 0.018 nan 8.300 nan 0.000 0.479 243 N N -0.628 118.128 118.700 0.094 0.000 2.244 243 N HA -0.205 4.534 4.740 -0.001 0.000 0.183 243 N C 1.543 176.958 175.510 -0.159 0.000 1.016 243 N CA 1.138 54.181 53.050 -0.013 0.000 0.866 243 N CB -0.205 38.331 38.487 0.082 0.000 0.980 243 N HN 0.312 nan 8.380 nan 0.000 0.430 244 D N 0.774 121.062 120.400 -0.186 0.000 2.092 244 D HA -0.074 4.565 4.640 -0.001 0.000 0.203 244 D C 1.901 177.975 176.300 -0.377 0.000 0.978 244 D CA 1.025 54.881 54.000 -0.241 0.000 0.861 244 D CB 0.097 40.763 40.800 -0.222 0.000 1.005 244 D HN 0.070 nan 8.370 nan 0.000 0.450 245 K N 0.359 120.379 120.400 -0.633 0.000 1.984 245 K HA -0.043 4.276 4.320 -0.001 0.000 0.209 245 K C 2.230 178.479 176.600 -0.584 0.000 1.046 245 K CA 0.745 56.596 56.287 -0.726 0.000 0.934 245 K CB -0.666 31.010 32.500 -1.373 0.000 0.717 245 K HN 0.127 nan 8.250 nan 0.000 0.438 246 V N 1.051 120.539 119.914 -0.711 0.000 2.283 246 V HA -0.139 3.981 4.120 -0.001 0.000 0.239 246 V C 2.547 178.349 176.094 -0.486 0.000 1.035 246 V CA 0.941 62.881 62.300 -0.600 0.000 1.018 246 V CB -0.703 30.594 31.823 -0.876 0.000 0.658 246 V HN -0.083 nan 8.190 nan 0.000 0.459 247 V N 2.654 122.203 119.914 -0.607 0.000 2.232 247 V HA -0.379 3.740 4.120 -0.001 0.000 0.251 247 V C 2.415 178.391 176.094 -0.198 0.000 1.048 247 V CA 3.097 65.200 62.300 -0.328 0.000 1.029 247 V CB -1.206 30.492 31.823 -0.207 0.000 0.658 247 V HN 0.918 nan 8.190 nan 0.000 0.464 248 N N -0.032 118.563 118.700 -0.175 0.000 2.333 248 N HA -0.150 4.589 4.740 -0.001 0.000 0.178 248 N C 1.629 177.065 175.510 -0.125 0.000 1.018 248 N CA 1.314 54.290 53.050 -0.122 0.000 0.882 248 N CB -0.449 37.979 38.487 -0.099 0.000 0.984 248 N HN 0.632 nan 8.380 nan 0.000 0.434 249 Q N 0.640 120.341 119.800 -0.165 0.000 2.322 249 Q HA 0.139 4.479 4.340 -0.001 0.000 0.203 249 Q C -0.550 175.365 176.000 -0.142 0.000 0.923 249 Q CA -0.137 55.575 55.803 -0.152 0.000 0.949 249 Q CB -0.087 28.539 28.738 -0.188 0.000 1.039 249 Q HN 0.164 nan 8.270 nan 0.000 0.496 250 K N 1.627 121.948 120.400 -0.131 0.000 3.264 250 K HA -0.213 4.107 4.320 -0.001 0.000 0.267 250 K C -0.793 175.753 176.600 -0.090 0.000 0.886 250 K CA 0.231 56.466 56.287 -0.087 0.000 0.665 250 K CB -1.004 31.469 32.500 -0.045 0.000 1.447 250 K HN 0.392 nan 8.250 nan 0.000 0.464 251 N N 0.978 119.590 118.700 -0.146 0.000 2.424 251 N HA 0.086 4.825 4.740 -0.001 0.000 0.257 251 N C 0.183 175.637 175.510 -0.093 0.000 1.250 251 N CA -0.212 52.755 53.050 -0.138 0.000 0.946 251 N CB 0.569 38.926 38.487 -0.217 0.000 1.175 251 N HN 0.161 nan 8.380 nan 0.000 0.477 252 R N 1.607 122.062 120.500 -0.076 0.000 2.210 252 R HA 0.170 4.509 4.340 -0.001 0.000 0.338 252 R C -0.552 175.725 176.300 -0.039 0.000 1.062 252 R CA -0.717 55.335 56.100 -0.080 0.000 0.902 252 R CB 0.004 30.270 30.300 -0.057 0.000 1.050 252 R HN 0.352 nan 8.270 nan 0.000 0.461 253 L N 5.497 126.672 121.223 -0.080 0.000 2.513 253 L HA 0.054 4.393 4.340 -0.001 0.000 0.272 253 L C -0.118 176.806 176.870 0.091 0.000 1.187 253 L CA 1.036 55.892 54.840 0.026 0.000 0.895 253 L CB 0.659 42.652 42.059 -0.111 0.000 1.147 253 L HN 0.538 nan 8.230 nan 0.000 0.483 254 M N 4.810 124.521 119.600 0.185 0.000 2.209 254 M HA 0.403 4.882 4.480 -0.001 0.000 0.355 254 M C 1.085 177.607 176.300 0.370 0.000 1.171 254 M CA 0.134 55.547 55.300 0.188 0.000 1.069 254 M CB 0.652 33.308 32.600 0.093 0.000 1.622 254 M HN 0.798 nan 8.290 nan 0.000 0.459 255 G N 2.390 111.421 108.800 0.386 0.000 2.184 255 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.206 255 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.206 255 G C -0.613 174.588 174.900 0.503 0.000 0.995 255 G CA -0.613 44.820 45.100 0.556 0.000 0.651 255 G HN 0.510 nan 8.290 nan 0.000 0.511 256 F N 0.714 120.731 119.950 0.111 0.000 2.532 256 F HA 0.720 5.246 4.527 -0.001 0.000 0.321 256 F C 0.711 176.513 175.800 0.003 0.000 1.089 256 F CA -0.143 57.859 58.000 0.003 0.000 0.926 256 F CB 2.257 41.220 39.000 -0.061 0.000 1.168 256 F HN 1.102 nan 8.300 nan 0.000 0.459 257 G N 1.807 110.709 108.800 0.170 0.000 2.674 257 G HA2 0.241 4.200 3.960 -0.001 0.000 0.686 257 G HA3 0.241 4.200 3.960 -0.001 0.000 0.686 257 G C -2.075 172.941 174.900 0.194 0.000 1.195 257 G CA -1.023 44.163 45.100 0.143 0.000 0.776 257 G HN 1.057 nan 8.290 nan 0.000 0.654 258 H N -0.057 119.076 119.070 0.107 0.000 3.085 258 H HA 0.630 5.185 4.556 -0.001 0.000 0.356 258 H C 1.050 176.425 175.328 0.078 0.000 1.178 258 H CA -0.599 55.517 56.048 0.114 0.000 1.214 258 H CB 1.587 31.464 29.762 0.192 0.000 1.881 258 H HN 0.520 nan 8.280 nan 0.000 0.538 259 R N 1.818 122.298 120.500 -0.033 0.000 2.075 259 R HA -0.026 4.314 4.340 -0.001 0.000 0.232 259 R C 0.844 177.225 176.300 0.134 0.000 1.126 259 R CA 2.099 58.221 56.100 0.037 0.000 0.963 259 R CB -0.397 29.870 30.300 -0.054 0.000 0.858 259 R HN 0.484 nan 8.270 nan 0.000 0.435 260 V N -1.498 118.590 119.914 0.289 0.000 2.627 260 V HA 0.119 4.238 4.120 -0.001 0.000 0.239 260 V C 0.296 176.380 176.094 -0.018 0.000 1.077 260 V CA 0.143 62.467 62.300 0.040 0.000 1.103 260 V CB -0.236 31.509 31.823 -0.129 0.000 0.802 260 V HN 0.093 nan 8.190 nan 0.000 0.482 261 Y N 2.707 123.037 120.300 0.049 0.000 2.480 261 Y HA 0.160 4.709 4.550 -0.001 0.000 0.341 261 Y C 1.339 177.266 175.900 0.046 0.000 1.031 261 Y CA -0.212 57.854 58.100 -0.057 0.000 1.295 261 Y CB 0.486 38.799 38.460 -0.244 0.000 1.162 261 Y HN 0.224 nan 8.280 nan 0.000 0.523 262 K N 1.188 121.703 120.400 0.192 0.000 2.440 262 K HA 0.168 4.488 4.320 -0.001 0.000 0.206 262 K C 0.274 176.920 176.600 0.076 0.000 1.025 262 K CA -0.033 56.368 56.287 0.191 0.000 1.135 262 K CB 0.727 33.332 32.500 0.174 0.000 0.856 262 K HN 0.536 nan 8.250 nan 0.000 0.502 263 T N -0.652 113.811 114.554 -0.152 0.000 2.762 263 T HA 0.258 4.607 4.350 -0.001 0.000 0.272 263 T C -1.223 173.133 174.700 -0.573 0.000 0.982 263 T CA -0.696 61.008 62.100 -0.659 0.000 1.013 263 T CB 0.788 69.438 68.868 -0.364 0.000 1.309 263 T HN 0.195 nan 8.240 nan 0.000 0.572 264 Y N 1.437 121.309 120.300 -0.714 0.000 2.346 264 Y HA 0.298 4.847 4.550 -0.001 0.000 0.330 264 Y C 0.662 176.320 175.900 -0.403 0.000 1.178 264 Y CA -0.542 57.343 58.100 -0.358 0.000 1.331 264 Y CB 0.669 38.977 38.460 -0.252 0.000 1.253 264 Y HN 0.568 nan 8.280 nan 0.000 0.529 265 D N 7.821 128.071 120.400 -0.250 0.000 2.401 265 D HA 0.016 4.655 4.640 -0.001 0.000 0.254 265 D C -1.621 174.534 176.300 -0.243 0.000 1.192 265 D CA -1.737 51.975 54.000 -0.480 0.000 0.885 265 D CB 1.524 42.160 40.800 -0.273 0.000 1.147 265 D HN 0.390 nan 8.370 nan 0.000 0.478 266 P HA -0.203 nan 4.420 nan 0.000 0.215 266 P C 1.173 178.389 177.300 -0.141 0.000 1.157 266 P CA 1.398 64.354 63.100 -0.240 0.000 0.874 266 P CB -0.072 31.471 31.700 -0.263 0.000 0.790 267 R N -0.298 120.120 120.500 -0.136 0.000 2.307 267 R HA 0.205 4.544 4.340 -0.001 0.000 0.199 267 R C 1.812 178.136 176.300 0.041 0.000 1.000 267 R CA 1.019 57.058 56.100 -0.102 0.000 1.023 267 R CB -0.860 29.370 30.300 -0.116 0.000 0.908 267 R HN 0.036 nan 8.270 nan 0.000 0.473 268 A N 2.411 125.302 122.820 0.118 0.000 1.898 268 A HA -0.126 4.193 4.320 -0.001 0.000 0.214 268 A C 2.178 179.927 177.584 0.274 0.000 1.183 268 A CA 1.162 53.354 52.037 0.257 0.000 0.622 268 A CB -0.331 18.719 19.000 0.084 0.000 0.824 268 A HN 0.437 nan 8.150 nan 0.000 0.444 269 K N 0.263 120.823 120.400 0.267 0.000 2.009 269 K HA -0.153 4.166 4.320 -0.001 0.000 0.210 269 K C 1.762 178.339 176.600 -0.037 0.000 1.049 269 K CA 2.107 58.447 56.287 0.088 0.000 0.929 269 K CB -0.439 32.000 32.500 -0.100 0.000 0.714 269 K HN 0.451 nan 8.250 nan 0.000 0.440 270 I N 0.116 120.628 120.570 -0.095 0.000 2.315 270 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 270 I C 2.216 178.232 176.117 -0.169 0.000 1.117 270 I CA 1.131 62.325 61.300 -0.176 0.000 1.404 270 I CB -0.374 37.464 38.000 -0.270 0.000 1.071 270 I HN 0.149 nan 8.210 nan 0.000 0.419 271 F N 1.463 121.364 119.950 -0.082 0.000 2.134 271 F HA -0.243 4.284 4.527 -0.001 0.000 0.299 271 F C 2.732 178.486 175.800 -0.077 0.000 1.097 271 F CA 1.499 59.459 58.000 -0.066 0.000 1.264 271 F CB -0.150 38.854 39.000 0.007 0.000 1.001 271 F HN -0.067 nan 8.300 nan 0.000 0.479 272 K N 0.860 121.239 120.400 -0.035 0.000 2.032 272 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 272 K C 1.958 178.510 176.600 -0.080 0.000 1.048 272 K CA 1.576 57.684 56.287 -0.297 0.000 0.927 272 K CB -0.099 32.022 32.500 -0.631 0.000 0.712 272 K HN 0.193 nan 8.250 nan 0.000 0.441 273 K N 0.676 121.024 120.400 -0.087 0.000 2.001 273 K HA -0.192 4.127 4.320 -0.001 0.000 0.214 273 K C 2.240 178.788 176.600 -0.086 0.000 1.050 273 K CA 1.977 58.210 56.287 -0.089 0.000 0.934 273 K CB -0.446 31.994 32.500 -0.100 0.000 0.718 273 K HN 0.142 nan 8.250 nan 0.000 0.443 274 L N 0.708 121.893 121.223 -0.063 0.000 2.089 274 L HA -0.276 4.063 4.340 -0.001 0.000 0.213 274 L C 2.620 179.469 176.870 -0.035 0.000 1.079 274 L CA 1.419 56.235 54.840 -0.041 0.000 0.758 274 L CB -0.639 41.410 42.059 -0.015 0.000 0.891 274 L HN 0.298 nan 8.230 nan 0.000 0.433 275 A N -0.330 122.480 122.820 -0.017 0.000 1.930 275 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 275 A C 2.257 179.639 177.584 -0.336 0.000 1.175 275 A CA 1.180 53.171 52.037 -0.077 0.000 0.627 275 A CB -0.560 18.513 19.000 0.122 0.000 0.815 275 A HN 0.351 nan 8.150 nan 0.000 0.443 276 L N -1.108 119.869 121.223 -0.410 0.000 2.046 276 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 276 L C 2.764 179.494 176.870 -0.234 0.000 1.077 276 L CA 1.783 56.365 54.840 -0.431 0.000 0.747 276 L CB -0.738 41.163 42.059 -0.265 0.000 0.896 276 L HN 0.327 nan 8.230 nan 0.000 0.432 277 T N -0.325 114.137 114.554 -0.153 0.000 2.849 277 T HA -0.124 4.225 4.350 -0.001 0.000 0.270 277 T C 1.372 176.024 174.700 -0.080 0.000 1.066 277 T CA 1.309 63.352 62.100 -0.096 0.000 1.130 277 T CB -0.026 68.801 68.868 -0.069 0.000 0.864 277 T HN 0.144 nan 8.240 nan 0.000 0.481 278 L N -0.272 120.900 121.223 -0.084 0.000 2.966 278 L HA 0.404 4.743 4.340 -0.001 0.000 0.262 278 L C 1.728 178.567 176.870 -0.051 0.000 1.165 278 L CA 0.040 54.847 54.840 -0.053 0.000 0.978 278 L CB -0.048 41.996 42.059 -0.024 0.000 1.337 278 L HN 0.231 nan 8.230 nan 0.000 0.563 279 I N -2.641 117.878 120.570 -0.085 0.000 2.676 279 I HA -0.085 4.085 4.170 -0.001 0.000 0.259 279 I C 1.898 177.994 176.117 -0.035 0.000 1.194 279 I CA 0.805 62.075 61.300 -0.050 0.000 1.473 279 I CB -0.278 37.665 38.000 -0.095 0.000 1.096 279 I HN 0.080 nan 8.210 nan 0.000 0.443 280 E N 2.117 122.287 120.200 -0.049 0.000 2.048 280 E HA -0.305 4.044 4.350 -0.001 0.000 0.202 280 E C 2.160 178.745 176.600 -0.025 0.000 1.021 280 E CA 2.252 58.632 56.400 -0.034 0.000 0.825 280 E CB -0.510 29.168 29.700 -0.037 0.000 0.756 280 E HN 0.616 nan 8.360 nan 0.000 0.454 281 R N 0.930 121.411 120.500 -0.031 0.000 2.112 281 R HA -0.125 4.214 4.340 -0.001 0.000 0.242 281 R C 0.364 176.648 176.300 -0.027 0.000 1.137 281 R CA 1.770 57.850 56.100 -0.034 0.000 0.944 281 R CB -0.274 29.998 30.300 -0.046 0.000 0.857 281 R HN 0.118 nan 8.270 nan 0.000 0.435 282 N N -0.292 118.400 118.700 -0.013 0.000 2.500 282 N HA 0.181 4.920 4.740 -0.001 0.000 0.236 282 N C 0.008 175.540 175.510 0.036 0.000 1.022 282 N CA 0.104 53.159 53.050 0.009 0.000 0.935 282 N CB 1.536 40.035 38.487 0.020 0.000 1.147 282 N HN 0.409 nan 8.380 nan 0.000 0.512 283 A N 2.584 125.415 122.820 0.018 0.000 1.972 283 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 283 A C 1.772 179.357 177.584 0.001 0.000 1.169 283 A CA 1.240 53.282 52.037 0.008 0.000 0.635 283 A CB -0.073 18.924 19.000 -0.004 0.000 0.810 283 A HN 0.630 nan 8.150 nan 0.000 0.446 284 D N -0.187 120.238 120.400 0.042 0.000 2.144 284 D HA 0.007 4.647 4.640 -0.001 0.000 0.200 284 D C 2.217 178.573 176.300 0.094 0.000 0.978 284 D CA 1.239 55.258 54.000 0.032 0.000 0.833 284 D CB -0.152 40.789 40.800 0.235 0.000 0.961 284 D HN 0.346 nan 8.370 nan 0.000 0.470 285 A N 1.105 124.109 122.820 0.308 0.000 1.858 285 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 285 A C 2.247 180.000 177.584 0.282 0.000 1.190 285 A CA 1.732 54.032 52.037 0.438 0.000 0.617 285 A CB -0.612 18.591 19.000 0.339 0.000 0.827 285 A HN 0.191 nan 8.150 nan 0.000 0.443 286 R N -0.242 120.350 120.500 0.155 0.000 2.103 286 R HA -0.213 4.126 4.340 -0.001 0.000 0.242 286 R C 2.409 178.771 176.300 0.104 0.000 1.142 286 R CA 1.947 58.133 56.100 0.142 0.000 0.960 286 R CB -0.361 29.978 30.300 0.066 0.000 0.858 286 R HN 0.574 nan 8.270 nan 0.000 0.439 287 R N -0.468 120.009 120.500 -0.038 0.000 2.083 287 R HA -0.186 4.153 4.340 -0.001 0.000 0.237 287 R C 2.067 178.287 176.300 -0.133 0.000 1.137 287 R CA 2.117 58.129 56.100 -0.147 0.000 0.951 287 R CB -0.524 29.597 30.300 -0.298 0.000 0.851 287 R HN 0.390 nan 8.270 nan 0.000 0.434 288 Y N -1.083 119.222 120.300 0.009 0.000 2.242 288 Y HA -0.193 4.356 4.550 -0.001 0.000 0.291 288 Y C 2.068 177.837 175.900 -0.219 0.000 1.137 288 Y CA 0.639 58.663 58.100 -0.126 0.000 1.181 288 Y CB -0.226 38.169 38.460 -0.108 0.000 0.989 288 Y HN 0.131 nan 8.280 nan 0.000 0.527 289 F N 1.392 121.352 119.950 0.016 0.000 2.216 289 F HA -0.176 4.351 4.527 -0.001 0.000 0.300 289 F C 1.890 177.663 175.800 -0.045 0.000 1.085 289 F CA 1.510 59.508 58.000 -0.003 0.000 1.326 289 F CB -0.140 38.919 39.000 0.099 0.000 1.027 289 F HN 0.051 nan 8.300 nan 0.000 0.497 290 E N -0.062 120.134 120.200 -0.007 0.000 2.158 290 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 290 E C 2.208 178.703 176.600 -0.175 0.000 0.982 290 E CA 1.149 57.505 56.400 -0.074 0.000 0.823 290 E CB -0.118 29.590 29.700 0.012 0.000 0.766 290 E HN 0.415 nan 8.360 nan 0.000 0.468 291 I N 1.480 121.922 120.570 -0.214 0.000 2.202 291 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 291 I C 2.443 178.329 176.117 -0.386 0.000 1.091 291 I CA 1.204 62.357 61.300 -0.246 0.000 1.368 291 I CB -0.294 37.576 38.000 -0.216 0.000 1.058 291 I HN 0.043 nan 8.210 nan 0.000 0.410 292 A N -0.145 122.219 122.820 -0.760 0.000 1.841 292 A HA -0.342 3.977 4.320 -0.001 0.000 0.216 292 A C 2.330 179.763 177.584 -0.252 0.000 1.199 292 A CA 2.213 53.717 52.037 -0.887 0.000 0.621 292 A CB -1.031 17.105 19.000 -1.440 0.000 0.835 292 A HN 0.531 nan 8.150 nan 0.000 0.445 293 Q N -0.897 118.683 119.800 -0.366 0.000 2.197 293 Q HA -0.244 4.095 4.340 -0.001 0.000 0.207 293 Q C 1.709 177.680 176.000 -0.049 0.000 0.984 293 Q CA 1.841 57.542 55.803 -0.171 0.000 0.869 293 Q CB -0.042 28.492 28.738 -0.340 0.000 0.906 293 Q HN 0.482 nan 8.270 nan 0.000 0.426 294 K N 0.135 120.489 120.400 -0.077 0.000 2.116 294 K HA -0.079 4.241 4.320 -0.001 0.000 0.203 294 K C 2.038 178.623 176.600 -0.026 0.000 1.052 294 K CA 0.425 56.685 56.287 -0.045 0.000 0.952 294 K CB -0.366 32.104 32.500 -0.050 0.000 0.729 294 K HN 0.208 nan 8.250 nan 0.000 0.446 295 L N 2.259 123.498 121.223 0.026 0.000 2.056 295 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 295 L C 2.442 179.388 176.870 0.126 0.000 1.078 295 L CA 1.733 56.643 54.840 0.117 0.000 0.749 295 L CB -0.536 41.670 42.059 0.246 0.000 0.901 295 L HN 0.310 nan 8.230 nan 0.000 0.433 296 E N -0.441 119.883 120.200 0.207 0.000 2.085 296 E HA -0.326 4.023 4.350 -0.001 0.000 0.194 296 E C 2.005 178.705 176.600 0.167 0.000 0.994 296 E CA 1.500 58.020 56.400 0.200 0.000 0.801 296 E CB -0.185 29.612 29.700 0.162 0.000 0.743 296 E HN 0.674 nan 8.360 nan 0.000 0.453 297 E N 0.906 121.144 120.200 0.063 0.000 2.023 297 E HA -0.236 4.113 4.350 -0.001 0.000 0.196 297 E C 2.294 178.836 176.600 -0.097 0.000 1.003 297 E CA 2.054 58.455 56.400 0.002 0.000 0.809 297 E CB -0.378 29.308 29.700 -0.023 0.000 0.755 297 E HN 0.417 nan 8.360 nan 0.000 0.449 298 L N 0.284 121.353 121.223 -0.256 0.000 2.046 298 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 298 L C 2.781 179.360 176.870 -0.485 0.000 1.077 298 L CA 1.189 55.694 54.840 -0.558 0.000 0.747 298 L CB -1.181 40.172 42.059 -1.175 0.000 0.896 298 L HN 0.399 nan 8.230 nan 0.000 0.432 299 G N 0.818 109.437 108.800 -0.302 0.000 2.459 299 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 299 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 299 G C 1.632 176.623 174.900 0.151 0.000 1.183 299 G CA 0.849 45.884 45.100 -0.110 0.000 0.776 299 G HN 0.257 nan 8.290 nan 0.000 0.552 300 I N 0.286 121.024 120.570 0.281 0.000 2.208 300 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 300 I C 2.897 179.036 176.117 0.036 0.000 1.097 300 I CA 1.349 62.782 61.300 0.222 0.000 1.363 300 I CB -0.130 37.982 38.000 0.186 0.000 1.051 300 I HN 0.153 nan 8.210 nan 0.000 0.413 301 K N -0.078 120.301 120.400 -0.035 0.000 2.057 301 K HA -0.266 4.053 4.320 -0.001 0.000 0.207 301 K C 2.164 178.684 176.600 -0.133 0.000 1.049 301 K CA 1.527 57.764 56.287 -0.083 0.000 0.931 301 K CB -0.094 32.338 32.500 -0.114 0.000 0.714 301 K HN 0.165 nan 8.250 nan 0.000 0.440 302 Q N -0.433 119.232 119.800 -0.225 0.000 2.083 302 Q HA -0.034 4.306 4.340 -0.001 0.000 0.198 302 Q C 0.842 176.501 176.000 -0.569 0.000 0.969 302 Q CA 1.567 57.094 55.803 -0.460 0.000 0.838 302 Q CB 0.246 28.559 28.738 -0.708 0.000 0.900 302 Q HN 0.269 nan 8.270 nan 0.000 0.436 303 F N -1.015 118.951 119.950 0.028 0.000 2.688 303 F HA 0.240 4.767 4.527 -0.001 0.000 0.310 303 F C 1.854 177.588 175.800 -0.110 0.000 1.098 303 F CA 0.092 58.095 58.000 0.004 0.000 1.228 303 F CB 0.310 39.356 39.000 0.075 0.000 1.042 303 F HN 0.045 nan 8.300 nan 0.000 0.557 304 S N -0.150 115.495 115.700 -0.091 0.000 2.382 304 S HA -0.209 4.260 4.470 -0.001 0.000 0.228 304 S C 2.127 176.620 174.600 -0.179 0.000 1.027 304 S CA 1.479 59.421 58.200 -0.431 0.000 0.991 304 S CB -0.918 62.073 63.200 -0.349 0.000 0.823 304 S HN 0.364 nan 8.310 nan 0.000 0.469 305 S N 2.106 117.789 115.700 -0.029 0.000 2.399 305 S HA 0.001 4.470 4.470 -0.001 0.000 0.231 305 S C 1.658 176.305 174.600 0.078 0.000 1.022 305 S CA 1.135 59.359 58.200 0.039 0.000 0.983 305 S CB -0.445 62.773 63.200 0.031 0.000 0.803 305 S HN 0.475 nan 8.310 nan 0.000 0.480 306 K N 1.133 121.592 120.400 0.098 0.000 2.486 306 K HA 0.252 4.571 4.320 -0.001 0.000 0.194 306 K C 1.057 177.745 176.600 0.146 0.000 1.033 306 K CA 0.538 56.903 56.287 0.129 0.000 1.004 306 K CB -0.446 32.160 32.500 0.176 0.000 0.798 306 K HN 0.539 nan 8.250 nan 0.000 0.495 307 G N 1.226 110.122 108.800 0.160 0.000 2.248 307 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.263 307 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.263 307 G C -0.232 174.860 174.900 0.319 0.000 1.082 307 G CA -0.137 45.158 45.100 0.326 0.000 0.863 307 G HN 0.238 nan 8.290 nan 0.000 0.495 308 I N 0.539 121.196 120.570 0.144 0.000 2.464 308 I HA 0.458 4.628 4.170 -0.001 0.000 0.277 308 I C -0.363 175.802 176.117 0.081 0.000 1.040 308 I CA -1.000 60.406 61.300 0.176 0.000 1.153 308 I CB 0.713 38.798 38.000 0.141 0.000 1.274 308 I HN 0.071 nan 8.210 nan 0.000 0.469 309 Y N 5.298 125.587 120.300 -0.018 0.000 2.549 309 Y HA 0.533 5.082 4.550 -0.001 0.000 0.339 309 Y C -2.329 173.025 175.900 -0.910 0.000 1.053 309 Y CA -3.245 54.651 58.100 -0.341 0.000 1.105 309 Y CB 0.728 39.094 38.460 -0.157 0.000 1.258 309 Y HN 0.311 nan 8.280 nan 0.000 0.478 310 P HA -0.053 nan 4.420 nan 0.000 0.261 310 P C -0.908 175.965 177.300 -0.712 0.000 1.173 310 P CA 0.338 62.538 63.100 -1.501 0.000 0.760 310 P CB 0.240 31.086 31.700 -1.422 0.000 0.783 311 N N 0.278 118.807 118.700 -0.285 0.000 2.502 311 N HA 0.199 4.939 4.740 -0.001 0.000 0.280 311 N C 0.978 176.546 175.510 0.097 0.000 1.223 311 N CA -0.666 52.379 53.050 -0.008 0.000 0.966 311 N CB -0.409 38.215 38.487 0.228 0.000 1.203 311 N HN 0.166 nan 8.380 nan 0.000 0.565 312 T N -1.509 113.146 114.554 0.168 0.000 2.918 312 T HA -0.130 4.220 4.350 -0.001 0.000 0.271 312 T C 0.256 175.070 174.700 0.190 0.000 1.104 312 T CA 1.366 63.605 62.100 0.232 0.000 1.114 312 T CB -0.656 68.373 68.868 0.268 0.000 0.855 312 T HN 0.474 nan 8.240 nan 0.000 0.518 313 D N -0.495 120.026 120.400 0.202 0.000 2.349 313 D HA 0.073 4.712 4.640 -0.001 0.000 0.215 313 D C 1.300 177.677 176.300 0.128 0.000 1.016 313 D CA 0.157 54.242 54.000 0.142 0.000 0.870 313 D CB -0.144 40.738 40.800 0.136 0.000 0.917 313 D HN 0.473 nan 8.370 nan 0.000 0.524 314 F N -0.281 119.691 119.950 0.037 0.000 2.293 314 F HA -0.120 4.407 4.527 -0.001 0.000 0.297 314 F C 1.474 177.203 175.800 -0.117 0.000 1.089 314 F CA 1.174 59.180 58.000 0.009 0.000 1.377 314 F CB 0.173 39.161 39.000 -0.020 0.000 1.051 314 F HN -0.104 nan 8.300 nan 0.000 0.511 315 Y N -1.121 119.308 120.300 0.214 0.000 2.558 315 Y HA -0.019 4.530 4.550 -0.001 0.000 0.273 315 Y C 2.710 178.471 175.900 -0.232 0.000 1.100 315 Y CA 0.638 58.808 58.100 0.116 0.000 1.276 315 Y CB -0.550 38.062 38.460 0.254 0.000 1.196 315 Y HN 0.015 nan 8.280 nan 0.000 0.527 316 S N -0.075 115.241 115.700 -0.639 0.000 2.372 316 S HA -0.271 4.199 4.470 -0.001 0.000 0.227 316 S C 2.340 176.422 174.600 -0.864 0.000 1.044 316 S CA 1.531 58.942 58.200 -1.315 0.000 1.050 316 S CB -1.447 60.983 63.200 -1.283 0.000 0.901 316 S HN 0.491 nan 8.310 nan 0.000 0.447 317 G N 1.994 110.462 108.800 -0.554 0.000 2.476 317 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.218 317 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.218 317 G C 1.433 176.058 174.900 -0.458 0.000 1.164 317 G CA 1.152 45.746 45.100 -0.843 0.000 0.768 317 G HN 0.583 nan 8.290 nan 0.000 0.560 318 I N 0.273 120.870 120.570 0.046 0.000 2.208 318 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 318 I C 2.823 179.039 176.117 0.165 0.000 1.097 318 I CA 0.654 62.152 61.300 0.331 0.000 1.363 318 I CB -0.252 38.060 38.000 0.521 0.000 1.051 318 I HN 0.060 nan 8.210 nan 0.000 0.413 319 V N 0.713 120.594 119.914 -0.055 0.000 2.287 319 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 319 V C 2.210 178.296 176.094 -0.014 0.000 1.053 319 V CA 2.136 64.390 62.300 -0.077 0.000 1.027 319 V CB -0.772 30.951 31.823 -0.168 0.000 0.646 319 V HN 0.289 nan 8.190 nan 0.000 0.447 320 F N -1.320 118.632 119.950 0.003 0.000 2.134 320 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 320 F C 2.426 178.378 175.800 0.254 0.000 1.097 320 F CA 2.104 60.166 58.000 0.103 0.000 1.264 320 F CB -0.640 38.260 39.000 -0.167 0.000 1.001 320 F HN 0.130 nan 8.300 nan 0.000 0.479 321 Y N 1.084 121.514 120.300 0.216 0.000 2.181 321 Y HA -0.230 4.319 4.550 -0.001 0.000 0.288 321 Y C 2.371 178.393 175.900 0.202 0.000 1.146 321 Y CA 0.996 59.235 58.100 0.232 0.000 1.164 321 Y CB -0.724 37.838 38.460 0.170 0.000 0.982 321 Y HN -0.006 nan 8.280 nan 0.000 0.515 322 A N 0.014 122.967 122.820 0.222 0.000 1.972 322 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 322 A C 2.156 179.728 177.584 -0.021 0.000 1.169 322 A CA 1.728 53.815 52.037 0.082 0.000 0.635 322 A CB -1.095 17.979 19.000 0.124 0.000 0.810 322 A HN 0.544 nan 8.150 nan 0.000 0.446 323 L N -1.836 119.420 121.223 0.055 0.000 2.376 323 L HA 0.127 4.466 4.340 -0.001 0.000 0.219 323 L C 1.777 178.455 176.870 -0.320 0.000 1.133 323 L CA 0.730 55.561 54.840 -0.016 0.000 0.816 323 L CB -0.263 41.939 42.059 0.238 0.000 0.933 323 L HN 0.596 nan 8.230 nan 0.000 0.449 324 G N -1.121 107.506 108.800 -0.288 0.000 2.205 324 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.180 324 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.180 324 G C 0.047 174.812 174.900 -0.226 0.000 1.004 324 G CA -0.749 44.075 45.100 -0.460 0.000 0.670 324 G HN 0.119 nan 8.290 nan 0.000 0.496 325 F N 2.891 122.905 119.950 0.106 0.000 2.412 325 F HA 0.500 5.026 4.527 -0.001 0.000 0.348 325 F C -1.086 174.725 175.800 0.018 0.000 1.102 325 F CA -1.947 56.044 58.000 -0.014 0.000 1.196 325 F CB 1.227 40.233 39.000 0.009 0.000 1.144 325 F HN -0.111 nan 8.300 nan 0.000 0.541 326 P HA 0.053 nan 4.420 nan 0.000 0.274 326 P C 0.789 177.833 177.300 -0.426 0.000 1.246 326 P CA -0.279 62.755 63.100 -0.110 0.000 0.795 326 P CB 0.986 32.540 31.700 -0.244 0.000 1.006 327 V N 0.528 120.107 119.914 -0.558 0.000 2.380 327 V HA -0.289 3.831 4.120 -0.001 0.000 0.251 327 V C 2.364 177.924 176.094 -0.891 0.000 1.063 327 V CA 2.417 63.981 62.300 -1.228 0.000 1.055 327 V CB -2.002 29.462 31.823 -0.598 0.000 0.657 327 V HN 0.633 nan 8.190 nan 0.000 0.455 328 Y N -1.595 118.509 120.300 -0.327 0.000 2.483 328 Y HA -0.057 4.492 4.550 -0.001 0.000 0.291 328 Y C 2.155 177.995 175.900 -0.101 0.000 1.143 328 Y CA 0.990 58.991 58.100 -0.165 0.000 1.289 328 Y CB -0.666 37.758 38.460 -0.061 0.000 0.983 328 Y HN 0.131 nan 8.280 nan 0.000 0.556 329 M N -0.607 118.784 119.600 -0.348 0.000 2.558 329 M HA -0.004 4.475 4.480 -0.001 0.000 0.255 329 M C 1.211 177.471 176.300 -0.066 0.000 1.113 329 M CA 0.309 55.512 55.300 -0.161 0.000 1.097 329 M CB -1.012 31.406 32.600 -0.304 0.000 1.426 329 M HN 0.294 nan 8.290 nan 0.000 0.488 330 F N 1.499 121.297 119.950 -0.253 0.000 2.024 330 F HA -0.267 4.259 4.527 -0.001 0.000 0.296 330 F C 2.622 178.277 175.800 -0.243 0.000 1.137 330 F CA 1.861 59.702 58.000 -0.264 0.000 1.200 330 F CB -2.021 36.907 39.000 -0.119 0.000 0.954 330 F HN 0.180 nan 8.300 nan 0.000 0.497 331 T N 0.232 114.814 114.554 0.046 0.000 2.778 331 T HA -0.171 4.178 4.350 -0.001 0.000 0.269 331 T C 2.158 176.864 174.700 0.010 0.000 1.050 331 T CA 1.399 63.487 62.100 -0.021 0.000 1.137 331 T CB -0.731 68.114 68.868 -0.037 0.000 0.860 331 T HN 0.326 nan 8.240 nan 0.000 0.468 332 A N 1.101 123.904 122.820 -0.028 0.000 1.930 332 A HA 0.072 4.392 4.320 -0.001 0.000 0.217 332 A C 2.303 179.791 177.584 -0.160 0.000 1.175 332 A CA 1.019 53.031 52.037 -0.042 0.000 0.627 332 A CB -0.742 18.247 19.000 -0.020 0.000 0.815 332 A HN 0.475 nan 8.150 nan 0.000 0.443 333 L N -1.952 119.068 121.223 -0.339 0.000 2.056 333 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 333 L C 2.474 179.134 176.870 -0.349 0.000 1.078 333 L CA 1.656 56.156 54.840 -0.568 0.000 0.749 333 L CB -0.530 40.778 42.059 -1.253 0.000 0.901 333 L HN 0.562 nan 8.230 nan 0.000 0.433 334 F N 0.875 120.570 119.950 -0.424 0.000 2.102 334 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 334 F C 2.446 178.019 175.800 -0.377 0.000 1.105 334 F CA 1.393 59.111 58.000 -0.470 0.000 1.239 334 F CB -0.254 38.356 39.000 -0.650 0.000 0.991 334 F HN -0.009 nan 8.300 nan 0.000 0.474 335 A N 0.706 123.410 122.820 -0.194 0.000 1.908 335 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 335 A C 2.113 179.507 177.584 -0.317 0.000 1.181 335 A CA 1.791 53.681 52.037 -0.244 0.000 0.627 335 A CB -1.326 17.742 19.000 0.114 0.000 0.818 335 A HN 0.554 nan 8.150 nan 0.000 0.445 336 L N -0.086 120.997 121.223 -0.234 0.000 1.989 336 L HA -0.142 4.198 4.340 -0.001 0.000 0.211 336 L C 2.589 179.302 176.870 -0.262 0.000 1.071 336 L CA 2.787 57.506 54.840 -0.201 0.000 0.749 336 L CB -1.096 40.784 42.059 -0.299 0.000 0.890 336 L HN 0.363 nan 8.230 nan 0.000 0.431 337 S N -0.698 114.789 115.700 -0.355 0.000 2.344 337 S HA -0.267 4.203 4.470 -0.001 0.000 0.217 337 S C 2.234 176.581 174.600 -0.423 0.000 1.033 337 S CA 1.465 59.450 58.200 -0.358 0.000 1.017 337 S CB -0.440 62.652 63.200 -0.180 0.000 0.941 337 S HN 0.503 nan 8.310 nan 0.000 0.430 338 R N 0.918 120.945 120.500 -0.788 0.000 2.293 338 R HA 0.033 4.372 4.340 -0.001 0.000 0.219 338 R C 2.004 177.679 176.300 -1.041 0.000 1.091 338 R CA 1.557 57.041 56.100 -1.026 0.000 1.004 338 R CB -1.237 28.116 30.300 -1.577 0.000 0.865 338 R HN 0.464 nan 8.270 nan 0.000 0.469 339 T N 0.984 115.149 114.554 -0.650 0.000 2.699 339 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 339 T C 1.501 176.172 174.700 -0.047 0.000 1.036 339 T CA 1.397 63.408 62.100 -0.149 0.000 1.147 339 T CB -0.329 68.584 68.868 0.075 0.000 0.862 339 T HN 0.172 nan 8.240 nan 0.000 0.446 340 L N 1.639 122.814 121.223 -0.081 0.000 1.997 340 L HA -0.069 4.270 4.340 -0.001 0.000 0.216 340 L C 2.606 179.436 176.870 -0.067 0.000 1.074 340 L CA 2.385 57.189 54.840 -0.059 0.000 0.763 340 L CB -1.395 40.641 42.059 -0.038 0.000 0.890 340 L HN 0.318 nan 8.230 nan 0.000 0.434 341 G N -1.600 107.121 108.800 -0.131 0.000 2.442 341 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.219 341 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.219 341 G C 1.247 176.261 174.900 0.190 0.000 1.141 341 G CA 0.771 45.847 45.100 -0.041 0.000 0.763 341 G HN 0.467 nan 8.290 nan 0.000 0.554 342 W N 0.881 122.230 121.300 0.081 0.000 2.353 342 W HA 0.077 4.736 4.660 -0.001 0.000 0.319 342 W C 2.650 179.224 176.519 0.092 0.000 1.207 342 W CA 0.419 57.819 57.345 0.092 0.000 1.291 342 W CB -1.338 28.150 29.460 0.046 0.000 1.159 342 W HN 0.155 nan 8.180 nan 0.000 0.478 343 L N 0.457 121.844 121.223 0.272 0.000 2.013 343 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 343 L C 2.652 179.597 176.870 0.124 0.000 1.073 343 L CA 1.906 56.838 54.840 0.154 0.000 0.753 343 L CB -1.519 40.572 42.059 0.054 0.000 0.890 343 L HN -0.094 nan 8.230 nan 0.000 0.432 344 A N -1.271 121.580 122.820 0.052 0.000 1.972 344 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 344 A C 2.181 179.764 177.584 -0.002 0.000 1.169 344 A CA 1.494 53.515 52.037 -0.026 0.000 0.635 344 A CB -0.727 18.194 19.000 -0.130 0.000 0.810 344 A HN 0.439 nan 8.150 nan 0.000 0.446 345 H N 0.153 119.284 119.070 0.102 0.000 2.333 345 H HA -0.069 4.486 4.556 -0.001 0.000 0.302 345 H C 2.239 177.648 175.328 0.134 0.000 1.075 345 H CA 1.797 57.914 56.048 0.114 0.000 1.348 345 H CB -0.239 29.598 29.762 0.125 0.000 1.393 345 H HN 0.724 nan 8.280 nan 0.000 0.509 346 I N -1.293 119.444 120.570 0.278 0.000 2.353 346 I HA -0.144 4.026 4.170 -0.001 0.000 0.248 346 I C 2.181 178.434 176.117 0.228 0.000 1.119 346 I CA 1.205 62.643 61.300 0.230 0.000 1.417 346 I CB -0.516 37.636 38.000 0.253 0.000 1.078 346 I HN 0.011 nan 8.210 nan 0.000 0.421 347 I N 1.783 122.509 120.570 0.260 0.000 2.202 347 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 347 I C 2.787 178.980 176.117 0.126 0.000 1.091 347 I CA 1.915 63.363 61.300 0.247 0.000 1.368 347 I CB -0.578 37.537 38.000 0.192 0.000 1.058 347 I HN 0.389 nan 8.210 nan 0.000 0.410 348 E N 0.815 121.076 120.200 0.101 0.000 2.085 348 E HA -0.302 4.047 4.350 -0.001 0.000 0.194 348 E C 2.305 178.959 176.600 0.090 0.000 0.994 348 E CA 1.542 57.983 56.400 0.069 0.000 0.801 348 E CB -0.253 29.474 29.700 0.046 0.000 0.743 348 E HN 0.468 nan 8.360 nan 0.000 0.453 349 Y N 0.670 120.980 120.300 0.016 0.000 2.114 349 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 349 Y C 2.174 178.044 175.900 -0.050 0.000 1.143 349 Y CA 1.865 59.957 58.100 -0.013 0.000 1.135 349 Y CB -0.369 38.083 38.460 -0.013 0.000 0.980 349 Y HN -0.066 nan 8.280 nan 0.000 0.499 350 V N 0.314 120.191 119.914 -0.063 0.000 2.427 350 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 350 V C 2.018 178.022 176.094 -0.150 0.000 1.051 350 V CA 2.311 64.480 62.300 -0.218 0.000 1.048 350 V CB -0.580 30.830 31.823 -0.689 0.000 0.666 350 V HN 0.412 nan 8.190 nan 0.000 0.456 351 E N -0.429 119.731 120.200 -0.068 0.000 2.216 351 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 351 E C 1.986 178.553 176.600 -0.054 0.000 0.988 351 E CA 1.114 57.491 56.400 -0.038 0.000 0.834 351 E CB 0.121 29.825 29.700 0.005 0.000 0.772 351 E HN 0.731 nan 8.360 nan 0.000 0.479 352 E N -0.296 119.860 120.200 -0.073 0.000 2.399 352 E HA 0.067 4.417 4.350 -0.001 0.000 0.206 352 E C 0.990 177.519 176.600 -0.118 0.000 0.812 352 E CA 0.093 56.450 56.400 -0.072 0.000 1.138 352 E CB 0.467 30.141 29.700 -0.043 0.000 1.140 352 E HN 0.024 nan 8.360 nan 0.000 0.536 353 Q N 0.675 120.345 119.800 -0.216 0.000 2.157 353 Q HA 0.108 4.447 4.340 -0.001 0.000 0.229 353 Q C -0.655 175.003 176.000 -0.571 0.000 0.827 353 Q CA -0.234 55.383 55.803 -0.311 0.000 1.055 353 Q CB 0.425 29.003 28.738 -0.266 0.000 1.157 353 Q HN 0.201 nan 8.270 nan 0.000 0.482 354 H N 1.916 120.662 119.070 -0.541 0.000 3.237 354 H HA -0.003 4.552 4.556 -0.001 0.000 0.270 354 H C -0.578 174.534 175.328 -0.361 0.000 0.900 354 H CA 1.104 56.818 56.048 -0.556 0.000 1.415 354 H CB 0.120 29.686 29.762 -0.327 0.000 1.484 354 H HN 0.025 nan 8.280 nan 0.000 0.540 355 R N 4.204 124.127 120.500 -0.961 0.000 2.651 355 R HA 0.226 4.565 4.340 -0.001 0.000 0.278 355 R C -1.257 174.796 176.300 -0.412 0.000 1.010 355 R CA -1.408 54.373 56.100 -0.531 0.000 0.896 355 R CB 1.736 31.913 30.300 -0.204 0.000 1.211 355 R HN 0.515 nan 8.270 nan 0.000 0.456 356 L N 3.576 124.650 121.223 -0.248 0.000 2.416 356 L HA 0.346 4.685 4.340 -0.001 0.000 0.272 356 L C -0.597 176.252 176.870 -0.035 0.000 1.161 356 L CA 0.428 55.220 54.840 -0.081 0.000 0.845 356 L CB 0.524 42.584 42.059 0.001 0.000 1.119 356 L HN 0.516 nan 8.230 nan 0.000 0.464 357 I N 5.948 126.507 120.570 -0.017 0.000 2.312 357 I HA 0.350 4.520 4.170 -0.001 0.000 0.291 357 I C -0.108 176.001 176.117 -0.013 0.000 1.031 357 I CA -0.094 61.195 61.300 -0.018 0.000 1.293 357 I CB 0.178 38.154 38.000 -0.040 0.000 1.403 357 I HN 0.614 nan 8.210 nan 0.000 0.484 358 R N 6.110 126.604 120.500 -0.010 0.000 2.734 358 R HA 0.432 4.772 4.340 -0.001 0.000 0.268 358 R C -2.686 173.611 176.300 -0.004 0.000 1.785 358 R CA -1.459 54.638 56.100 -0.005 0.000 1.461 358 R CB 0.091 30.391 30.300 -0.001 0.000 1.308 358 R HN 0.316 nan 8.270 nan 0.000 0.586 359 P HA 0.273 nan 4.420 nan 0.000 0.277 359 P C -0.539 176.762 177.300 0.002 0.000 1.276 359 P CA -0.641 62.456 63.100 -0.004 0.000 0.788 359 P CB 0.868 32.563 31.700 -0.009 0.000 1.114 360 R N -0.964 119.538 120.500 0.005 0.000 2.668 360 R HA 0.760 5.100 4.340 -0.001 0.000 0.279 360 R C -0.471 175.839 176.300 0.016 0.000 0.976 360 R CA -0.763 55.344 56.100 0.012 0.000 0.978 360 R CB 1.684 31.992 30.300 0.014 0.000 1.133 360 R HN 0.606 nan 8.270 nan 0.000 0.484 361 A N 1.746 124.583 122.820 0.028 0.000 2.356 361 A HA 0.597 4.916 4.320 -0.001 0.000 0.323 361 A C -1.463 176.153 177.584 0.053 0.000 1.119 361 A CA -0.661 51.399 52.037 0.037 0.000 0.790 361 A CB 1.250 20.279 19.000 0.048 0.000 1.273 361 A HN 0.529 nan 8.150 nan 0.000 0.452 362 L N 1.515 122.767 121.223 0.048 0.000 2.287 362 L HA 0.532 4.871 4.340 -0.001 0.000 0.287 362 L C -1.078 175.836 176.870 0.073 0.000 1.022 362 L CA -0.413 54.461 54.840 0.055 0.000 0.814 362 L CB 1.035 43.107 42.059 0.022 0.000 1.217 362 L HN 0.631 nan 8.230 nan 0.000 0.420 363 Y N 6.284 126.586 120.300 0.002 0.000 2.539 363 Y HA 0.489 5.038 4.550 -0.002 0.000 0.352 363 Y C -0.009 175.894 175.900 0.005 0.000 1.004 363 Y CA -0.171 57.931 58.100 0.004 0.000 1.278 363 Y CB 0.455 38.919 38.460 0.007 0.000 1.136 363 Y HN 0.586 nan 8.280 nan 0.000 0.528 364 V N 3.116 122.692 119.914 -0.564 0.000 3.602 364 V HA 1.024 5.143 4.120 -0.001 0.000 0.285 364 V C 0.494 176.107 176.094 -0.803 0.000 1.187 364 V CA -0.516 61.513 62.300 -0.452 0.000 0.940 364 V CB 0.691 32.374 31.823 -0.232 0.000 1.250 364 V HN 1.329 nan 8.190 nan 0.000 0.455 365 G N -0.390 108.135 108.800 -0.458 0.000 2.719 365 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.686 365 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.686 365 G C -2.601 172.198 174.900 -0.168 0.000 1.201 365 G CA -0.438 44.411 45.100 -0.417 0.000 0.768 365 G HN 1.052 nan 8.290 nan 0.000 0.629 366 P HA 0.029 nan 4.420 nan 0.000 0.259 366 P C 0.902 178.337 177.300 0.225 0.000 1.155 366 P CA 0.720 63.882 63.100 0.103 0.000 0.759 366 P CB 0.737 32.480 31.700 0.072 0.000 0.753 367 E N 3.248 123.557 120.200 0.183 0.000 2.047 367 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 367 E C -0.332 176.414 176.600 0.245 0.000 0.987 367 E CA 0.799 57.328 56.400 0.215 0.000 0.799 367 E CB 0.073 29.866 29.700 0.155 0.000 0.752 367 E HN 0.527 nan 8.360 nan 0.000 0.449 368 Y N 0.873 121.209 120.300 0.060 0.000 2.278 368 Y HA 0.263 4.813 4.550 0.001 0.000 0.328 368 Y C -1.063 174.857 175.900 0.032 0.000 1.166 368 Y CA -0.774 57.347 58.100 0.036 0.000 1.211 368 Y CB 0.564 39.037 38.460 0.021 0.000 1.167 368 Y HN -0.075 nan 8.280 nan 0.000 0.434 369 Q N 0.000 119.597 119.800 -0.338 0.000 2.315 369 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 369 Q CA 0.000 55.615 55.803 -0.314 0.000 1.022 369 Q CB 0.000 28.643 28.738 -0.158 0.000 1.108 369 Q HN 0.000 nan 8.270 nan 0.000 0.481