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 1l0q_1_A DATA FIRST_RESID 1 DATA SEQUENCE STFAYIANSE SDNISVIDVT SNKVTATIPV GSNPXGAVIS PDGTKVYVAN DATA SEQUENCE AHSNDVSIID TATNNVIATV PAGSSPQGVA VSPDGKQVYV TNXASSTLSV DATA SEQUENCE IDTTSNTVAG TVKTGKSPLG LALSPDGKKL YVTNNGDKTV SVINTVTKAV DATA SEQUENCE INTVSVGRSP KGIAVTPDGT KVYVANFDSX SISVIDTVTN SVIDTVKVEA DATA SEQUENCE APSGIAVNPE GTKAYVTNVD KYFNTVSXID TGTNKITARI PVGPDPAGIA DATA SEQUENCE VTPDGKKVYV ALSFXNTVSV IDTATNTITA TXAVGKNPYA SGQFIGSIPV DATA SEQUENCE QPVYPSADFK SNITSGYIFL SEPVQFTDLS KDATEWKWDF GDGSSSKKQN DATA SEQUENCE PTHTYSETGI YTVRLTVSNS NGTDSQISTV NVVLKGSPTP S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.732 174.600 0.219 0.000 1.055 1 S CA 0.000 58.327 58.200 0.211 0.000 1.107 1 S CB 0.000 63.391 63.200 0.318 0.000 0.593 2 T N 2.671 117.179 114.554 -0.078 0.000 2.795 2 T HA 0.765 5.097 4.350 -0.030 0.000 0.282 2 T C -0.740 173.735 174.700 -0.375 0.000 0.980 2 T CA -0.075 61.980 62.100 -0.074 0.000 1.012 2 T CB 0.394 69.196 68.868 -0.111 0.000 0.936 2 T HN 0.296 nan 8.240 nan 0.000 0.457 3 F N 0.936 120.894 119.950 0.014 0.000 2.613 3 F HA 0.716 5.225 4.527 -0.030 0.000 0.314 3 F C 0.088 175.843 175.800 -0.075 0.000 1.075 3 F CA -1.220 56.737 58.000 -0.073 0.000 0.945 3 F CB 1.642 40.574 39.000 -0.112 0.000 1.310 3 F HN 0.603 nan 8.300 nan 0.000 0.467 4 A N 1.074 123.864 122.820 -0.050 0.000 2.337 4 A HA 0.790 5.092 4.320 -0.030 0.000 0.329 4 A C -2.113 175.410 177.584 -0.102 0.000 1.146 4 A CA -0.485 51.586 52.037 0.057 0.000 0.800 4 A CB 0.478 19.431 19.000 -0.079 0.000 1.220 4 A HN 0.635 nan 8.150 nan 0.000 0.472 5 Y N 2.797 123.253 120.300 0.260 0.000 2.376 5 Y HA 0.404 4.937 4.550 -0.028 0.000 0.326 5 Y C -0.182 175.715 175.900 -0.004 0.000 0.970 5 Y CA -0.939 57.236 58.100 0.124 0.000 1.248 5 Y CB 1.209 39.739 38.460 0.118 0.000 1.117 5 Y HN 0.401 nan 8.280 nan 0.000 0.476 6 I N 3.186 123.756 120.570 0.001 0.000 2.321 6 I HA 0.408 4.561 4.170 -0.030 0.000 0.291 6 I C 0.428 176.518 176.117 -0.045 0.000 0.998 6 I CA -1.049 60.178 61.300 -0.121 0.000 1.227 6 I CB 0.947 38.874 38.000 -0.122 0.000 1.368 6 I HN 0.638 nan 8.210 nan 0.000 0.466 7 A N 7.223 130.018 122.820 -0.042 0.000 2.350 7 A HA 0.332 4.634 4.320 -0.030 0.000 0.293 7 A C 0.167 177.762 177.584 0.020 0.000 1.231 7 A CA -0.506 51.537 52.037 0.009 0.000 0.883 7 A CB -0.333 18.686 19.000 0.031 0.000 1.133 7 A HN 0.686 nan 8.150 nan 0.000 0.533 8 N N 2.798 121.503 118.700 0.008 0.000 2.602 8 N HA 0.055 4.777 4.740 -0.030 0.000 0.238 8 N C 1.369 176.891 175.510 0.019 0.000 1.084 8 N CA 0.557 53.610 53.050 0.005 0.000 0.952 8 N CB 1.326 39.802 38.487 -0.019 0.000 1.244 8 N HN 0.779 nan 8.380 nan 0.000 0.512 9 S N 1.205 116.947 115.700 0.069 0.000 2.387 9 S HA -0.163 4.290 4.470 -0.030 0.000 0.230 9 S C 1.104 175.688 174.600 -0.027 0.000 1.035 9 S CA 1.025 59.239 58.200 0.024 0.000 1.014 9 S CB 0.068 63.310 63.200 0.070 0.000 0.836 9 S HN 0.357 nan 8.310 nan 0.000 0.466 10 E N 1.099 121.295 120.200 -0.007 0.000 2.479 10 E HA 0.164 4.496 4.350 -0.030 0.000 0.193 10 E C 1.059 177.643 176.600 -0.027 0.000 1.049 10 E CA 0.612 56.996 56.400 -0.027 0.000 0.870 10 E CB 0.429 30.117 29.700 -0.020 0.000 0.944 10 E HN 0.820 nan 8.360 nan 0.000 0.492 11 S N -0.437 115.248 115.700 -0.025 0.000 2.701 11 S HA 0.089 4.541 4.470 -0.030 0.000 0.242 11 S C 0.088 174.676 174.600 -0.020 0.000 1.025 11 S CA -0.444 57.742 58.200 -0.024 0.000 1.016 11 S CB 0.387 63.571 63.200 -0.027 0.000 0.977 11 S HN -0.131 nan 8.310 nan 0.000 0.546 12 D N 2.670 123.058 120.400 -0.021 0.000 2.737 12 D HA -0.141 4.481 4.640 -0.030 0.000 0.233 12 D C -0.189 176.105 176.300 -0.010 0.000 1.155 12 D CA 1.598 55.588 54.000 -0.017 0.000 0.667 12 D CB -1.772 39.020 40.800 -0.013 0.000 1.060 12 D HN 0.820 nan 8.370 nan 0.000 0.427 13 N N -1.176 117.519 118.700 -0.009 0.000 2.774 13 N HA 0.607 5.330 4.740 -0.030 0.000 0.264 13 N C -1.097 174.416 175.510 0.004 0.000 1.415 13 N CA -0.874 52.174 53.050 -0.004 0.000 0.815 13 N CB 0.980 39.460 38.487 -0.010 0.000 1.514 13 N HN -0.107 nan 8.380 nan 0.000 0.523 14 I N 0.516 121.095 120.570 0.015 0.000 2.406 14 I HA 0.351 4.503 4.170 -0.030 0.000 0.290 14 I C -0.357 175.769 176.117 0.015 0.000 0.999 14 I CA -0.556 60.764 61.300 0.033 0.000 1.124 14 I CB 1.365 39.416 38.000 0.085 0.000 1.289 14 I HN 0.506 nan 8.210 nan 0.000 0.441 15 S N 5.089 120.785 115.700 -0.007 0.000 2.475 15 S HA 0.483 4.936 4.470 -0.030 0.000 0.281 15 S C 0.031 174.586 174.600 -0.076 0.000 1.198 15 S CA -0.512 57.666 58.200 -0.037 0.000 1.063 15 S CB 1.453 64.628 63.200 -0.041 0.000 0.972 15 S HN 0.316 nan 8.310 nan 0.000 0.486 16 V N 5.481 125.325 119.914 -0.117 0.000 2.439 16 V HA 0.503 4.605 4.120 -0.030 0.000 0.282 16 V C -0.124 175.898 176.094 -0.120 0.000 1.039 16 V CA -0.449 61.698 62.300 -0.254 0.000 0.913 16 V CB 0.959 32.634 31.823 -0.247 0.000 0.983 16 V HN 0.750 nan 8.190 nan 0.000 0.460 17 I N 3.140 123.663 120.570 -0.077 0.000 2.533 17 I HA 0.346 4.499 4.170 -0.030 0.000 0.290 17 I C -0.605 175.502 176.117 -0.017 0.000 1.056 17 I CA -0.599 60.701 61.300 -0.001 0.000 1.057 17 I CB 2.220 40.243 38.000 0.039 0.000 1.240 17 I HN 0.495 nan 8.210 nan 0.000 0.423 18 D N 5.542 125.874 120.400 -0.113 0.000 2.344 18 D HA 0.059 4.681 4.640 -0.030 0.000 0.253 18 D C 1.134 177.258 176.300 -0.292 0.000 1.255 18 D CA -0.109 53.601 54.000 -0.483 0.000 0.894 18 D CB 1.578 42.200 40.800 -0.296 0.000 1.067 18 D HN 0.444 nan 8.370 nan 0.000 0.492 19 V N 2.168 121.870 119.914 -0.353 0.000 3.078 19 V HA -0.108 3.994 4.120 -0.030 0.000 0.265 19 V C 1.589 177.635 176.094 -0.080 0.000 1.122 19 V CA 1.380 63.594 62.300 -0.143 0.000 1.141 19 V CB -0.677 30.994 31.823 -0.254 0.000 0.735 19 V HN 0.418 nan 8.190 nan 0.000 0.498 20 T N 1.458 115.914 114.554 -0.163 0.000 2.937 20 T HA -0.013 4.319 4.350 -0.030 0.000 0.260 20 T C 1.754 176.414 174.700 -0.065 0.000 1.051 20 T CA 1.703 63.741 62.100 -0.104 0.000 1.141 20 T CB -0.153 68.640 68.868 -0.125 0.000 0.879 20 T HN 0.830 nan 8.240 nan 0.000 0.459 21 S N 0.472 116.127 115.700 -0.075 0.000 2.559 21 S HA 0.162 4.614 4.470 -0.030 0.000 0.226 21 S C 0.468 175.047 174.600 -0.035 0.000 1.000 21 S CA -0.428 57.742 58.200 -0.050 0.000 0.948 21 S CB -0.110 63.057 63.200 -0.054 0.000 0.870 21 S HN 0.297 nan 8.310 nan 0.000 0.497 22 N N 1.477 120.171 118.700 -0.010 0.000 2.708 22 N HA -0.150 4.573 4.740 -0.030 0.000 0.249 22 N C -0.810 174.696 175.510 -0.007 0.000 1.097 22 N CA 1.059 54.124 53.050 0.026 0.000 0.710 22 N CB -1.338 37.142 38.487 -0.011 0.000 1.032 22 N HN 0.661 nan 8.380 nan 0.000 0.551 23 K N -0.063 120.318 120.400 -0.032 0.000 2.164 23 K HA 0.503 4.805 4.320 -0.030 0.000 0.258 23 K C -0.055 176.507 176.600 -0.062 0.000 0.951 23 K CA -0.767 55.488 56.287 -0.052 0.000 0.844 23 K CB 2.110 34.567 32.500 -0.071 0.000 1.099 23 K HN -0.169 nan 8.250 nan 0.000 0.435 24 V N 2.958 122.830 119.914 -0.069 0.000 2.470 24 V HA -0.007 4.096 4.120 -0.030 0.000 0.276 24 V C 1.321 177.325 176.094 -0.150 0.000 1.040 24 V CA 0.304 62.553 62.300 -0.085 0.000 1.008 24 V CB 0.832 32.612 31.823 -0.072 0.000 0.990 24 V HN 1.025 nan 8.190 nan 0.000 0.477 25 T N 1.164 115.588 114.554 -0.215 0.000 3.023 25 T HA 0.631 4.963 4.350 -0.030 0.000 0.253 25 T C 0.318 174.790 174.700 -0.379 0.000 1.038 25 T CA 0.449 62.275 62.100 -0.456 0.000 0.962 25 T CB 0.468 68.794 68.868 -0.903 0.000 1.018 25 T HN 1.069 nan 8.240 nan 0.000 0.521 26 A N 0.186 122.898 122.820 -0.180 0.000 2.583 26 A HA 0.624 4.926 4.320 -0.030 0.000 0.292 26 A C -1.017 176.538 177.584 -0.049 0.000 1.045 26 A CA -0.798 51.197 52.037 -0.070 0.000 0.672 26 A CB 0.991 20.015 19.000 0.041 0.000 1.283 26 A HN 0.095 nan 8.150 nan 0.000 0.419 27 T N 1.721 116.258 114.554 -0.029 0.000 2.847 27 T HA 0.563 4.895 4.350 -0.030 0.000 0.291 27 T C -0.722 173.973 174.700 -0.008 0.000 0.998 27 T CA 0.028 62.114 62.100 -0.023 0.000 0.967 27 T CB 0.288 69.136 68.868 -0.034 0.000 0.954 27 T HN 0.454 nan 8.240 nan 0.000 0.441 28 I N 5.779 126.352 120.570 0.006 0.000 2.330 28 I HA 0.325 4.477 4.170 -0.030 0.000 0.289 28 I C -2.233 173.886 176.117 0.003 0.000 1.001 28 I CA -2.730 58.576 61.300 0.009 0.000 1.193 28 I CB 1.748 39.765 38.000 0.029 0.000 1.345 28 I HN 0.272 nan 8.210 nan 0.000 0.461 29 P HA 0.081 nan 4.420 nan 0.000 0.268 29 P C -0.131 177.166 177.300 -0.005 0.000 1.204 29 P CA 0.064 63.160 63.100 -0.007 0.000 0.768 29 P CB 1.005 32.699 31.700 -0.011 0.000 0.842 30 V N 1.449 121.361 119.914 -0.003 0.000 5.412 30 V HA 0.838 4.940 4.120 -0.030 0.000 0.289 30 V C 0.789 176.882 176.094 -0.001 0.000 1.523 30 V CA -0.181 62.117 62.300 -0.002 0.000 0.771 30 V CB -0.052 31.773 31.823 0.002 0.000 1.379 30 V HN 0.552 nan 8.190 nan 0.000 0.431 31 G N -0.234 108.567 108.800 0.002 0.000 2.531 31 G HA2 0.477 4.420 3.960 -0.030 0.000 0.253 31 G HA3 0.477 4.420 3.960 -0.030 0.000 0.253 31 G C -0.340 174.563 174.900 0.005 0.000 1.439 31 G CA -0.224 44.881 45.100 0.007 0.000 1.056 31 G HN 0.705 nan 8.290 nan 0.000 0.555 32 S N 0.146 115.856 115.700 0.016 0.000 2.438 32 S HA 0.334 4.787 4.470 -0.030 0.000 0.293 32 S C -0.111 174.466 174.600 -0.038 0.000 1.141 32 S CA -0.244 57.965 58.200 0.015 0.000 1.080 32 S CB 0.591 63.839 63.200 0.080 0.000 0.978 32 S HN 0.559 nan 8.310 nan 0.000 0.479 33 N N 1.903 120.529 118.700 -0.122 0.000 2.708 33 N HA -0.112 4.610 4.740 -0.030 0.000 0.255 33 N C -2.653 172.780 175.510 -0.127 0.000 1.046 33 N CA 0.400 53.315 53.050 -0.225 0.000 0.715 33 N CB -0.903 37.231 38.487 -0.588 0.000 0.895 33 N HN 0.378 nan 8.380 nan 0.000 0.545 37 A N 0.224 123.113 122.820 0.116 0.000 2.414 37 A HA 0.965 5.267 4.320 -0.030 0.000 0.306 37 A C -1.000 176.705 177.584 0.201 0.000 1.054 37 A CA -0.785 51.335 52.037 0.139 0.000 0.724 37 A CB 2.242 21.332 19.000 0.150 0.000 1.267 37 A HN 1.720 nan 8.150 nan 0.000 0.418 38 V N 2.405 122.420 119.914 0.168 0.000 2.932 38 V HA 0.465 4.567 4.120 -0.030 0.000 0.307 38 V C -0.733 175.429 176.094 0.113 0.000 1.147 38 V CA -0.384 62.022 62.300 0.176 0.000 0.951 38 V CB 2.021 33.951 31.823 0.177 0.000 1.031 38 V HN 0.928 nan 8.190 nan 0.000 0.426 39 I N 3.051 123.662 120.570 0.069 0.000 2.437 39 I HA 0.580 4.732 4.170 -0.030 0.000 0.298 39 I C 0.788 176.951 176.117 0.077 0.000 0.984 39 I CA -0.038 61.258 61.300 -0.006 0.000 1.214 39 I CB 1.950 39.916 38.000 -0.057 0.000 1.365 39 I HN 0.900 nan 8.210 nan 0.000 0.469 40 S N 6.181 121.941 115.700 0.100 0.000 2.579 40 S HA 0.281 4.733 4.470 -0.030 0.000 0.275 40 S C -1.861 172.777 174.600 0.063 0.000 1.345 40 S CA -0.778 57.493 58.200 0.117 0.000 1.031 40 S CB 0.841 64.132 63.200 0.152 0.000 0.892 40 S HN 0.542 nan 8.310 nan 0.000 0.529 41 P HA -0.177 nan 4.420 nan 0.000 0.216 41 P C 0.843 178.165 177.300 0.036 0.000 1.154 41 P CA 1.776 64.901 63.100 0.042 0.000 0.865 41 P CB -0.171 31.552 31.700 0.040 0.000 0.789 42 D N -2.173 118.247 120.400 0.035 0.000 2.347 42 D HA 0.044 4.667 4.640 -0.030 0.000 0.215 42 D C 1.372 177.687 176.300 0.026 0.000 0.976 42 D CA 0.926 54.943 54.000 0.028 0.000 0.884 42 D CB -1.158 39.656 40.800 0.023 0.000 0.915 42 D HN 0.225 nan 8.370 nan 0.000 0.526 43 G N -0.182 108.632 108.800 0.024 0.000 2.143 43 G HA2 -0.336 3.606 3.960 -0.030 0.000 0.248 43 G HA3 -0.336 3.606 3.960 -0.030 0.000 0.248 43 G C 1.060 175.951 174.900 -0.015 0.000 0.991 43 G CA 1.078 46.188 45.100 0.016 0.000 0.689 43 G HN 0.623 nan 8.290 nan 0.000 0.522 44 T N -3.412 111.129 114.554 -0.022 0.000 3.044 44 T HA 0.406 4.739 4.350 -0.030 0.000 0.255 44 T C 0.923 175.562 174.700 -0.101 0.000 1.073 44 T CA 1.108 63.180 62.100 -0.047 0.000 1.125 44 T CB 0.591 69.443 68.868 -0.026 0.000 0.908 44 T HN 0.283 nan 8.240 nan 0.000 0.480 45 K N 0.834 121.165 120.400 -0.115 0.000 2.385 45 K HA 0.745 5.048 4.320 -0.030 0.000 0.248 45 K C -1.502 174.891 176.600 -0.345 0.000 0.955 45 K CA -0.796 55.336 56.287 -0.259 0.000 0.816 45 K CB 2.867 35.196 32.500 -0.285 0.000 1.250 45 K HN 0.013 nan 8.250 nan 0.000 0.434 46 V N 2.459 122.053 119.914 -0.535 0.000 2.588 46 V HA 0.411 4.513 4.120 -0.030 0.000 0.304 46 V C -1.390 174.374 176.094 -0.551 0.000 1.042 46 V CA -0.873 61.149 62.300 -0.462 0.000 0.877 46 V CB 1.321 32.796 31.823 -0.580 0.000 0.996 46 V HN 0.559 nan 8.190 nan 0.000 0.425 47 Y N 2.987 123.241 120.300 -0.077 0.000 2.352 47 Y HA 0.692 5.224 4.550 -0.029 0.000 0.339 47 Y C -0.014 175.879 175.900 -0.011 0.000 0.992 47 Y CA -0.912 57.165 58.100 -0.038 0.000 1.100 47 Y CB 2.057 40.500 38.460 -0.027 0.000 1.192 47 Y HN 0.336 nan 8.280 nan 0.000 0.458 48 V N 2.902 122.875 119.914 0.098 0.000 2.444 48 V HA 0.648 4.750 4.120 -0.030 0.000 0.294 48 V C -0.216 175.918 176.094 0.066 0.000 1.022 48 V CA -1.190 61.152 62.300 0.071 0.000 0.850 48 V CB 1.446 33.289 31.823 0.033 0.000 0.992 48 V HN 0.894 nan 8.190 nan 0.000 0.426 49 A N 4.520 127.375 122.820 0.059 0.000 2.350 49 A HA 0.459 4.761 4.320 -0.030 0.000 0.293 49 A C 0.230 177.825 177.584 0.018 0.000 1.231 49 A CA -0.369 51.693 52.037 0.040 0.000 0.883 49 A CB -0.254 18.767 19.000 0.036 0.000 1.133 49 A HN 0.779 nan 8.150 nan 0.000 0.533 50 N N 2.940 121.652 118.700 0.019 0.000 2.558 50 N HA 0.280 5.002 4.740 -0.030 0.000 0.233 50 N C 1.194 176.718 175.510 0.023 0.000 1.038 50 N CA 0.484 53.541 53.050 0.011 0.000 0.934 50 N CB 1.604 40.102 38.487 0.018 0.000 1.175 50 N HN 0.693 nan 8.380 nan 0.000 0.512 51 A N 1.894 124.717 122.820 0.006 0.000 1.892 51 A HA -0.212 4.090 4.320 -0.030 0.000 0.218 51 A C 1.551 179.239 177.584 0.172 0.000 1.188 51 A CA 1.417 53.486 52.037 0.053 0.000 0.631 51 A CB -0.622 18.383 19.000 0.008 0.000 0.822 51 A HN 0.722 nan 8.150 nan 0.000 0.447 52 H N -0.910 118.147 119.070 -0.021 0.000 2.548 52 H HA 0.042 4.581 4.556 -0.029 0.000 0.268 52 H C 1.635 176.956 175.328 -0.011 0.000 0.975 52 H CA 0.620 56.658 56.048 -0.016 0.000 1.195 52 H CB 0.240 29.994 29.762 -0.015 0.000 1.397 52 H HN 0.678 nan 8.280 nan 0.000 0.572 53 S N -0.016 115.749 115.700 0.109 0.000 2.568 53 S HA 0.004 4.456 4.470 -0.030 0.000 0.232 53 S C 0.294 174.915 174.600 0.035 0.000 0.975 53 S CA -0.542 57.691 58.200 0.055 0.000 0.949 53 S CB 0.028 63.254 63.200 0.043 0.000 0.829 53 S HN 0.269 nan 8.310 nan 0.000 0.479 54 N N 3.174 121.897 118.700 0.038 0.000 2.699 54 N HA -0.147 4.576 4.740 -0.030 0.000 0.256 54 N C -0.835 174.687 175.510 0.020 0.000 0.993 54 N CA 1.877 54.941 53.050 0.024 0.000 0.759 54 N CB -1.440 37.055 38.487 0.013 0.000 0.906 54 N HN 0.942 nan 8.380 nan 0.000 0.541 55 D N -3.444 116.971 120.400 0.024 0.000 2.759 55 D HA 0.655 5.277 4.640 -0.030 0.000 0.321 55 D C -0.755 175.562 176.300 0.029 0.000 1.267 55 D CA -0.711 53.302 54.000 0.022 0.000 0.933 55 D CB 0.944 41.755 40.800 0.018 0.000 1.431 55 D HN -0.148 nan 8.370 nan 0.000 0.504 56 V N 0.121 120.057 119.914 0.036 0.000 2.588 56 V HA 0.630 4.732 4.120 -0.030 0.000 0.304 56 V C -0.393 175.731 176.094 0.050 0.000 1.042 56 V CA -0.742 61.593 62.300 0.057 0.000 0.877 56 V CB 1.628 33.502 31.823 0.085 0.000 0.996 56 V HN 0.643 nan 8.190 nan 0.000 0.425 57 S N 5.052 120.773 115.700 0.035 0.000 2.554 57 S HA 0.695 5.147 4.470 -0.030 0.000 0.278 57 S C -0.330 174.244 174.600 -0.044 0.000 1.242 57 S CA -0.398 57.801 58.200 -0.002 0.000 1.051 57 S CB 0.993 64.186 63.200 -0.012 0.000 0.986 57 S HN 0.531 nan 8.310 nan 0.000 0.502 58 I N 3.315 123.827 120.570 -0.097 0.000 2.406 58 I HA 0.457 4.610 4.170 -0.030 0.000 0.290 58 I C -0.700 175.274 176.117 -0.238 0.000 0.999 58 I CA -0.420 60.726 61.300 -0.257 0.000 1.124 58 I CB 1.213 39.096 38.000 -0.195 0.000 1.289 58 I HN 0.409 nan 8.210 nan 0.000 0.441 59 I N 4.756 125.135 120.570 -0.319 0.000 2.530 59 I HA 0.262 4.414 4.170 -0.030 0.000 0.297 59 I C -0.402 175.571 176.117 -0.240 0.000 1.011 59 I CA -0.609 60.558 61.300 -0.221 0.000 1.107 59 I CB 2.060 39.956 38.000 -0.173 0.000 1.285 59 I HN 0.500 nan 8.210 nan 0.000 0.436 60 D N 4.006 124.310 120.400 -0.160 0.000 2.359 60 D HA 0.071 4.693 4.640 -0.030 0.000 0.230 60 D C 1.224 177.451 176.300 -0.122 0.000 1.118 60 D CA -0.245 53.672 54.000 -0.138 0.000 0.844 60 D CB 1.455 42.193 40.800 -0.103 0.000 1.059 60 D HN 0.706 nan 8.370 nan 0.000 0.493 61 T N 1.155 115.628 114.554 -0.135 0.000 2.977 61 T HA -0.098 4.234 4.350 -0.030 0.000 0.271 61 T C 1.608 176.242 174.700 -0.110 0.000 1.105 61 T CA 0.956 62.995 62.100 -0.101 0.000 1.116 61 T CB 0.031 68.841 68.868 -0.096 0.000 0.878 61 T HN 0.308 nan 8.240 nan 0.000 0.509 62 A N 1.623 124.377 122.820 -0.110 0.000 2.072 62 A HA 0.182 4.485 4.320 -0.030 0.000 0.216 62 A C 2.430 179.925 177.584 -0.149 0.000 1.156 62 A CA 1.286 53.248 52.037 -0.125 0.000 0.701 62 A CB -0.431 18.513 19.000 -0.092 0.000 0.816 62 A HN 0.697 nan 8.150 nan 0.000 0.458 63 T N -5.751 108.729 114.554 -0.123 0.000 3.058 63 T HA 0.149 4.481 4.350 -0.030 0.000 0.278 63 T C 0.413 175.058 174.700 -0.091 0.000 0.974 63 T CA 0.391 62.421 62.100 -0.116 0.000 0.893 63 T CB -0.120 68.695 68.868 -0.088 0.000 1.138 63 T HN 0.267 nan 8.240 nan 0.000 0.529 64 N N 1.599 120.256 118.700 -0.072 0.000 2.708 64 N HA -0.148 4.575 4.740 -0.030 0.000 0.251 64 N C -0.955 174.539 175.510 -0.027 0.000 1.123 64 N CA 0.741 53.778 53.050 -0.021 0.000 0.739 64 N CB -2.012 36.480 38.487 0.009 0.000 1.113 64 N HN 0.734 nan 8.380 nan 0.000 0.561 65 N N -0.565 118.105 118.700 -0.050 0.000 2.399 65 N HA 0.373 5.095 4.740 -0.030 0.000 0.295 65 N C -0.280 175.194 175.510 -0.059 0.000 1.048 65 N CA -0.668 52.353 53.050 -0.048 0.000 0.886 65 N CB 1.728 40.185 38.487 -0.050 0.000 1.185 65 N HN -0.176 nan 8.380 nan 0.000 0.487 66 V N 4.000 123.884 119.914 -0.050 0.000 2.446 66 V HA 0.006 4.108 4.120 -0.030 0.000 0.276 66 V C 1.408 177.470 176.094 -0.054 0.000 1.030 66 V CA 0.289 62.554 62.300 -0.058 0.000 1.033 66 V CB -0.113 31.685 31.823 -0.041 0.000 0.993 66 V HN 0.677 nan 8.190 nan 0.000 0.477 67 I N 2.299 122.829 120.570 -0.066 0.000 3.941 67 I HA 0.708 4.860 4.170 -0.030 0.000 0.321 67 I C 0.681 176.773 176.117 -0.041 0.000 1.284 67 I CA 0.365 61.633 61.300 -0.053 0.000 1.226 67 I CB 0.319 38.282 38.000 -0.062 0.000 1.045 67 I HN 0.565 nan 8.210 nan 0.000 0.420 68 A N 0.251 123.047 122.820 -0.041 0.000 2.586 68 A HA 0.736 5.038 4.320 -0.030 0.000 0.291 68 A C -0.810 176.765 177.584 -0.015 0.000 1.062 68 A CA -0.425 51.598 52.037 -0.022 0.000 0.666 68 A CB 1.132 20.125 19.000 -0.012 0.000 1.281 68 A HN 0.072 nan 8.150 nan 0.000 0.421 69 T N 1.179 115.731 114.554 -0.002 0.000 2.965 69 T HA 0.530 4.862 4.350 -0.030 0.000 0.306 69 T C -1.024 173.684 174.700 0.013 0.000 0.991 69 T CA -0.299 61.805 62.100 0.006 0.000 1.001 69 T CB 1.070 69.939 68.868 0.002 0.000 0.984 69 T HN 0.808 nan 8.240 nan 0.000 0.446 70 V N 6.482 126.411 119.914 0.024 0.000 2.394 70 V HA 0.457 4.559 4.120 -0.030 0.000 0.282 70 V C -1.994 174.109 176.094 0.015 0.000 1.031 70 V CA -2.266 60.046 62.300 0.019 0.000 0.881 70 V CB 1.361 33.199 31.823 0.026 0.000 0.982 70 V HN 0.637 nan 8.190 nan 0.000 0.451 71 P HA 0.356 nan 4.420 nan 0.000 0.271 71 P C -0.437 176.865 177.300 0.004 0.000 1.216 71 P CA 0.165 63.269 63.100 0.007 0.000 0.776 71 P CB 1.737 33.438 31.700 0.003 0.000 0.881 72 A N 3.407 126.231 122.820 0.007 0.000 3.509 72 A HA 0.828 5.130 4.320 -0.030 0.000 0.188 72 A C 0.618 178.205 177.584 0.005 0.000 1.116 72 A CA -0.084 51.956 52.037 0.005 0.000 0.859 72 A CB 0.078 19.084 19.000 0.010 0.000 1.471 72 A HN 0.525 nan 8.150 nan 0.000 0.606 73 G N -0.844 107.960 108.800 0.006 0.000 2.531 73 G HA2 0.439 4.382 3.960 -0.030 0.000 0.253 73 G HA3 0.439 4.382 3.960 -0.030 0.000 0.253 73 G C -0.036 174.867 174.900 0.006 0.000 1.439 73 G CA 0.307 45.410 45.100 0.005 0.000 1.056 73 G HN 0.751 nan 8.290 nan 0.000 0.555 74 S N -0.592 115.110 115.700 0.003 0.000 2.439 74 S HA 0.387 4.839 4.470 -0.030 0.000 0.282 74 S C 0.613 175.217 174.600 0.006 0.000 1.170 74 S CA 0.779 58.980 58.200 0.001 0.000 1.054 74 S CB 0.070 63.267 63.200 -0.005 0.000 0.956 74 S HN 1.448 nan 8.310 nan 0.000 0.490 75 S N 4.675 120.384 115.700 0.015 0.000 3.727 75 S HA -0.074 4.379 4.470 -0.030 0.000 0.444 75 S C -2.621 171.989 174.600 0.016 0.000 0.867 75 S CA -0.515 57.701 58.200 0.026 0.000 1.324 75 S CB -0.847 62.365 63.200 0.019 0.000 0.890 75 S HN 0.587 nan 8.310 nan 0.000 0.599 76 P HA 0.187 nan 4.420 nan 0.000 0.268 76 P C 0.525 177.827 177.300 0.003 0.000 1.205 76 P CA 0.040 63.150 63.100 0.015 0.000 0.771 76 P CB 0.626 32.339 31.700 0.021 0.000 0.858 77 Q N 1.085 120.887 119.800 0.003 0.000 2.620 77 Q HA 0.255 4.578 4.340 -0.030 0.000 0.232 77 Q C 0.952 176.958 176.000 0.009 0.000 0.836 77 Q CA 0.767 56.560 55.803 -0.016 0.000 0.938 77 Q CB 0.199 28.922 28.738 -0.026 0.000 1.242 77 Q HN 0.587 nan 8.270 nan 0.000 0.624 78 G N 0.349 109.168 108.800 0.033 0.000 2.498 78 G HA2 0.602 4.544 3.960 -0.030 0.000 0.312 78 G HA3 0.602 4.544 3.960 -0.030 0.000 0.312 78 G C -1.268 173.676 174.900 0.073 0.000 1.230 78 G CA -0.247 44.889 45.100 0.060 0.000 0.968 78 G HN -0.040 nan 8.290 nan 0.000 0.481 79 V N -0.272 119.698 119.914 0.093 0.000 2.925 79 V HA 0.884 4.986 4.120 -0.030 0.000 0.311 79 V C -0.114 176.047 176.094 0.111 0.000 1.104 79 V CA -0.451 61.906 62.300 0.095 0.000 0.954 79 V CB 1.846 33.727 31.823 0.096 0.000 1.022 79 V HN 1.357 nan 8.190 nan 0.000 0.427 80 A N 2.892 125.787 122.820 0.125 0.000 2.539 80 A HA 0.936 5.239 4.320 -0.030 0.000 0.296 80 A C -1.585 176.087 177.584 0.146 0.000 1.073 80 A CA -0.576 51.549 52.037 0.146 0.000 0.700 80 A CB 2.181 21.273 19.000 0.153 0.000 1.296 80 A HN 0.727 nan 8.150 nan 0.000 0.405 81 V N 1.909 121.888 119.914 0.108 0.000 2.487 81 V HA 0.519 4.622 4.120 -0.030 0.000 0.298 81 V C 0.708 176.870 176.094 0.113 0.000 1.028 81 V CA -0.292 62.028 62.300 0.034 0.000 0.860 81 V CB 1.636 33.455 31.823 -0.007 0.000 0.991 81 V HN 1.213 nan 8.190 nan 0.000 0.427 82 S N 4.753 120.535 115.700 0.136 0.000 2.566 82 S HA 0.139 4.591 4.470 -0.030 0.000 0.280 82 S C -1.654 172.992 174.600 0.076 0.000 1.343 82 S CA -0.460 57.836 58.200 0.160 0.000 1.036 82 S CB 0.538 63.818 63.200 0.132 0.000 0.866 82 S HN 0.590 nan 8.310 nan 0.000 0.526 83 P HA -0.135 nan 4.420 nan 0.000 0.218 83 P C 0.636 177.958 177.300 0.036 0.000 1.146 83 P CA 1.641 64.769 63.100 0.047 0.000 0.813 83 P CB -0.127 31.598 31.700 0.042 0.000 0.778 84 D N -3.026 117.393 120.400 0.031 0.000 2.360 84 D HA 0.134 4.756 4.640 -0.030 0.000 0.210 84 D C 1.427 177.737 176.300 0.017 0.000 1.047 84 D CA 0.629 54.642 54.000 0.021 0.000 0.854 84 D CB -0.888 39.922 40.800 0.016 0.000 0.936 84 D HN 0.170 nan 8.370 nan 0.000 0.514 85 G N 0.613 109.421 108.800 0.013 0.000 2.179 85 G HA2 -0.387 3.555 3.960 -0.030 0.000 0.260 85 G HA3 -0.387 3.555 3.960 -0.030 0.000 0.260 85 G C 1.051 175.933 174.900 -0.030 0.000 0.977 85 G CA 0.483 45.585 45.100 0.004 0.000 0.641 85 G HN 0.435 nan 8.290 nan 0.000 0.533 86 K N -0.350 120.026 120.400 -0.039 0.000 2.365 86 K HA 0.118 4.420 4.320 -0.030 0.000 0.197 86 K C 1.014 177.538 176.600 -0.128 0.000 1.042 86 K CA 0.774 57.026 56.287 -0.059 0.000 0.987 86 K CB 0.118 32.597 32.500 -0.035 0.000 0.779 86 K HN 0.523 nan 8.250 nan 0.000 0.484 87 Q N 0.645 120.328 119.800 -0.195 0.000 2.347 87 Q HA 0.354 4.677 4.340 -0.030 0.000 0.271 87 Q C -1.375 174.264 176.000 -0.603 0.000 1.064 87 Q CA -0.645 54.927 55.803 -0.385 0.000 0.800 87 Q CB 3.026 31.519 28.738 -0.407 0.000 1.304 87 Q HN -0.153 nan 8.270 nan 0.000 0.438 88 V N 2.728 122.234 119.914 -0.679 0.000 2.459 88 V HA 0.426 4.528 4.120 -0.030 0.000 0.295 88 V C -1.191 174.505 176.094 -0.664 0.000 1.029 88 V CA -0.674 61.230 62.300 -0.659 0.000 0.874 88 V CB 0.821 32.228 31.823 -0.693 0.000 0.985 88 V HN 0.601 nan 8.190 nan 0.000 0.438 89 Y N 3.121 123.345 120.300 -0.126 0.000 2.360 89 Y HA 0.737 5.269 4.550 -0.030 0.000 0.337 89 Y C -0.020 175.851 175.900 -0.048 0.000 1.039 89 Y CA -0.988 57.069 58.100 -0.071 0.000 1.109 89 Y CB 1.877 40.306 38.460 -0.050 0.000 1.201 89 Y HN 0.335 nan 8.280 nan 0.000 0.458 90 V N 1.836 121.808 119.914 0.097 0.000 2.638 90 V HA 0.413 4.516 4.120 -0.030 0.000 0.306 90 V C -0.434 175.694 176.094 0.058 0.000 1.052 90 V CA -1.166 61.170 62.300 0.061 0.000 0.885 90 V CB 2.078 33.916 31.823 0.025 0.000 0.999 90 V HN 0.855 nan 8.190 nan 0.000 0.424 91 T N 1.410 115.994 114.554 0.050 0.000 2.817 91 T HA 0.526 4.859 4.350 -0.030 0.000 0.293 91 T C -0.221 174.493 174.700 0.023 0.000 0.964 91 T CA -0.675 61.447 62.100 0.036 0.000 1.085 91 T CB 0.851 69.738 68.868 0.033 0.000 0.921 91 T HN 0.575 nan 8.240 nan 0.000 0.502 95 S N 0.180 115.880 115.700 -0.001 0.000 2.556 95 S HA 0.338 4.790 4.470 -0.030 0.000 0.216 95 S C 0.636 175.237 174.600 0.001 0.000 0.970 95 S CA 0.937 59.136 58.200 -0.001 0.000 0.912 95 S CB -0.261 62.938 63.200 -0.001 0.000 0.790 95 S HN 1.287 nan 8.310 nan 0.000 0.504 96 S N 1.744 117.446 115.700 0.003 0.000 3.550 96 S HA -0.127 4.325 4.470 -0.030 0.000 0.372 96 S C 0.319 174.922 174.600 0.005 0.000 0.966 96 S CA 0.913 59.115 58.200 0.004 0.000 1.229 96 S CB -2.354 60.848 63.200 0.003 0.000 0.917 96 S HN 1.136 nan 8.310 nan 0.000 0.496 97 T N -1.822 112.736 114.554 0.007 0.000 2.865 97 T HA 0.794 5.127 4.350 -0.030 0.000 0.294 97 T C -0.845 173.864 174.700 0.016 0.000 1.119 97 T CA -1.109 60.997 62.100 0.009 0.000 1.007 97 T CB 1.983 70.856 68.868 0.007 0.000 1.225 97 T HN 0.273 nan 8.240 nan 0.000 0.515 98 L N 1.179 122.415 121.223 0.021 0.000 2.356 98 L HA 0.727 5.049 4.340 -0.030 0.000 0.277 98 L C -0.526 176.367 176.870 0.038 0.000 0.996 98 L CA -0.187 54.676 54.840 0.038 0.000 0.822 98 L CB 2.155 44.243 42.059 0.048 0.000 1.256 98 L HN 0.869 nan 8.230 nan 0.000 0.413 99 S N 3.425 119.145 115.700 0.033 0.000 2.508 99 S HA 0.635 5.087 4.470 -0.030 0.000 0.284 99 S C -0.618 173.977 174.600 -0.008 0.000 1.192 99 S CA -0.568 57.636 58.200 0.008 0.000 1.070 99 S CB 1.559 64.755 63.200 -0.006 0.000 1.004 99 S HN 0.410 nan 8.310 nan 0.000 0.493 100 V N 4.876 124.766 119.914 -0.040 0.000 2.357 100 V HA 0.432 4.534 4.120 -0.030 0.000 0.284 100 V C -0.291 175.704 176.094 -0.165 0.000 1.018 100 V CA -0.474 61.748 62.300 -0.131 0.000 0.841 100 V CB 0.899 32.682 31.823 -0.066 0.000 0.991 100 V HN 0.768 nan 8.190 nan 0.000 0.437 101 I N 3.863 124.282 120.570 -0.252 0.000 2.354 101 I HA 0.346 4.499 4.170 -0.030 0.000 0.292 101 I C -0.069 175.922 176.117 -0.211 0.000 0.989 101 I CA -0.405 60.779 61.300 -0.192 0.000 1.188 101 I CB 1.692 39.590 38.000 -0.169 0.000 1.342 101 I HN 0.541 nan 8.210 nan 0.000 0.457 102 D N 4.840 125.161 120.400 -0.131 0.000 2.317 102 D HA 0.043 4.665 4.640 -0.030 0.000 0.252 102 D C 1.119 177.373 176.300 -0.076 0.000 1.174 102 D CA -0.074 53.864 54.000 -0.104 0.000 0.866 102 D CB 1.512 42.273 40.800 -0.066 0.000 1.127 102 D HN 0.694 nan 8.370 nan 0.000 0.467 103 T N -0.439 114.069 114.554 -0.076 0.000 3.113 103 T HA -0.107 4.225 4.350 -0.030 0.000 0.256 103 T C 1.652 176.353 174.700 0.001 0.000 1.131 103 T CA 1.047 63.136 62.100 -0.018 0.000 1.074 103 T CB -0.165 68.702 68.868 -0.001 0.000 0.944 103 T HN 0.416 nan 8.240 nan 0.000 0.516 104 T N -0.108 114.437 114.554 -0.014 0.000 3.067 104 T HA 0.066 4.398 4.350 -0.030 0.000 0.261 104 T C 1.933 176.629 174.700 -0.007 0.000 1.110 104 T CA 0.863 62.958 62.100 -0.008 0.000 1.113 104 T CB -0.338 68.522 68.868 -0.012 0.000 0.917 104 T HN 0.548 nan 8.240 nan 0.000 0.499 105 S N 0.237 115.930 115.700 -0.011 0.000 2.687 105 S HA 0.202 4.654 4.470 -0.030 0.000 0.247 105 S C 0.347 174.944 174.600 -0.006 0.000 1.050 105 S CA -0.410 57.784 58.200 -0.009 0.000 1.063 105 S CB -0.327 62.864 63.200 -0.014 0.000 1.039 105 S HN 0.342 nan 8.310 nan 0.000 0.580 106 N N 2.797 121.497 118.700 -0.001 0.000 2.688 106 N HA -0.120 4.602 4.740 -0.030 0.000 0.258 106 N C -0.312 175.197 175.510 -0.001 0.000 1.016 106 N CA 1.705 54.761 53.050 0.011 0.000 0.747 106 N CB -1.782 36.720 38.487 0.026 0.000 0.895 106 N HN 0.955 nan 8.380 nan 0.000 0.543 107 T N -5.007 109.536 114.554 -0.017 0.000 2.864 107 T HA 0.561 4.893 4.350 -0.030 0.000 0.299 107 T C -0.015 174.665 174.700 -0.034 0.000 1.166 107 T CA -0.874 61.215 62.100 -0.020 0.000 1.007 107 T CB 2.121 70.979 68.868 -0.017 0.000 1.219 107 T HN -0.123 nan 8.240 nan 0.000 0.506 108 V N 1.943 121.840 119.914 -0.029 0.000 2.479 108 V HA 0.499 4.601 4.120 -0.030 0.000 0.281 108 V C 1.179 177.252 176.094 -0.036 0.000 1.031 108 V CA 0.320 62.598 62.300 -0.036 0.000 1.038 108 V CB 0.381 32.189 31.823 -0.024 0.000 0.981 108 V HN 1.199 nan 8.190 nan 0.000 0.478 109 A N 4.121 126.912 122.820 -0.047 0.000 2.470 109 A HA 0.727 5.029 4.320 -0.030 0.000 0.251 109 A C 0.801 178.368 177.584 -0.029 0.000 1.245 109 A CA 0.462 52.476 52.037 -0.039 0.000 0.932 109 A CB 0.157 19.128 19.000 -0.049 0.000 1.037 109 A HN 1.172 nan 8.150 nan 0.000 0.522 110 G N -1.749 107.035 108.800 -0.026 0.000 2.442 110 G HA2 0.470 4.412 3.960 -0.030 0.000 0.296 110 G HA3 0.470 4.412 3.960 -0.030 0.000 0.296 110 G C -1.258 173.639 174.900 -0.005 0.000 1.564 110 G CA -0.222 44.871 45.100 -0.012 0.000 0.828 110 G HN 0.123 nan 8.290 nan 0.000 0.571 111 T N 0.490 115.045 114.554 0.002 0.000 2.937 111 T HA 0.571 4.903 4.350 -0.030 0.000 0.297 111 T C -0.581 174.124 174.700 0.008 0.000 0.991 111 T CA -0.394 61.709 62.100 0.006 0.000 0.990 111 T CB 1.699 70.568 68.868 0.001 0.000 0.991 111 T HN 0.643 nan 8.240 nan 0.000 0.440 112 V N 4.115 124.037 119.914 0.014 0.000 2.459 112 V HA 0.428 4.530 4.120 -0.030 0.000 0.295 112 V C 0.148 176.245 176.094 0.005 0.000 1.029 112 V CA -1.079 61.226 62.300 0.009 0.000 0.874 112 V CB 1.762 33.591 31.823 0.010 0.000 0.985 112 V HN 0.709 nan 8.190 nan 0.000 0.438 113 K N 3.349 123.750 120.400 0.001 0.000 2.349 113 K HA 0.365 4.667 4.320 -0.030 0.000 0.288 113 K C 0.594 177.193 176.600 -0.002 0.000 1.058 113 K CA -0.131 56.156 56.287 0.000 0.000 0.953 113 K CB 0.924 33.423 32.500 -0.001 0.000 0.997 113 K HN 0.949 nan 8.250 nan 0.000 0.477 114 T N -0.633 113.922 114.554 0.001 0.000 2.898 114 T HA 0.449 4.781 4.350 -0.030 0.000 0.283 114 T C 0.915 175.616 174.700 0.002 0.000 1.059 114 T CA -0.758 61.342 62.100 -0.000 0.000 0.958 114 T CB 0.795 69.665 68.868 0.004 0.000 1.594 114 T HN 0.468 nan 8.240 nan 0.000 0.598 115 G N -0.384 108.418 108.800 0.005 0.000 2.553 115 G HA2 0.434 4.376 3.960 -0.030 0.000 0.278 115 G HA3 0.434 4.376 3.960 -0.030 0.000 0.278 115 G C -0.635 174.270 174.900 0.008 0.000 1.349 115 G CA -0.922 44.182 45.100 0.007 0.000 1.037 115 G HN 0.800 nan 8.290 nan 0.000 0.508 116 K N 0.053 120.458 120.400 0.009 0.000 2.298 116 K HA 0.289 4.591 4.320 -0.030 0.000 0.280 116 K C 0.644 177.249 176.600 0.009 0.000 1.032 116 K CA 0.395 56.687 56.287 0.008 0.000 0.958 116 K CB 0.992 33.497 32.500 0.009 0.000 0.978 116 K HN 0.540 nan 8.250 nan 0.000 0.472 117 S N 2.452 118.155 115.700 0.006 0.000 3.356 117 S HA -0.080 4.373 4.470 -0.030 0.000 0.376 117 S C -2.198 172.406 174.600 0.005 0.000 0.924 117 S CA -0.591 57.611 58.200 0.003 0.000 1.316 117 S CB -0.845 62.356 63.200 0.002 0.000 0.922 117 S HN 0.450 nan 8.310 nan 0.000 0.553 118 P HA 0.228 nan 4.420 nan 0.000 0.269 118 P C 0.450 177.756 177.300 0.011 0.000 1.209 118 P CA -0.409 62.699 63.100 0.013 0.000 0.776 118 P CB 1.330 33.039 31.700 0.015 0.000 0.876 119 L N 2.461 123.694 121.223 0.017 0.000 2.681 119 L HA 0.491 4.814 4.340 -0.030 0.000 0.163 119 L C 0.854 177.742 176.870 0.030 0.000 1.188 119 L CA 1.177 56.024 54.840 0.012 0.000 0.944 119 L CB -0.559 41.499 42.059 -0.002 0.000 1.835 119 L HN 0.473 nan 8.230 nan 0.000 0.510 120 G N 1.221 110.046 108.800 0.042 0.000 2.448 120 G HA2 0.577 4.519 3.960 -0.030 0.000 0.285 120 G HA3 0.577 4.519 3.960 -0.030 0.000 0.285 120 G C -1.292 173.648 174.900 0.067 0.000 1.176 120 G CA -0.002 45.135 45.100 0.062 0.000 0.852 120 G HN 0.606 nan 8.290 nan 0.000 0.530 121 L N -1.093 120.176 121.223 0.077 0.000 2.505 121 L HA 0.928 5.250 4.340 -0.030 0.000 0.259 121 L C -0.777 176.145 176.870 0.086 0.000 0.952 121 L CA -1.259 53.626 54.840 0.074 0.000 0.840 121 L CB 2.098 44.188 42.059 0.052 0.000 1.358 121 L HN 0.859 nan 8.230 nan 0.000 0.409 122 A N 2.820 125.704 122.820 0.106 0.000 2.459 122 A HA 0.756 5.058 4.320 -0.030 0.000 0.296 122 A C -1.733 175.945 177.584 0.157 0.000 1.039 122 A CA -0.438 51.668 52.037 0.115 0.000 0.698 122 A CB 1.942 21.006 19.000 0.106 0.000 1.261 122 A HN 0.635 nan 8.150 nan 0.000 0.405 123 L N 2.153 123.427 121.223 0.085 0.000 2.334 123 L HA 0.598 4.920 4.340 -0.030 0.000 0.277 123 L C 1.056 177.997 176.870 0.118 0.000 1.075 123 L CA 0.299 55.166 54.840 0.045 0.000 0.804 123 L CB 1.540 43.586 42.059 -0.022 0.000 1.174 123 L HN 0.891 nan 8.230 nan 0.000 0.438 124 S N 3.731 119.522 115.700 0.152 0.000 2.579 124 S HA 0.259 4.712 4.470 -0.030 0.000 0.275 124 S C -1.862 172.784 174.600 0.076 0.000 1.345 124 S CA -0.754 57.541 58.200 0.158 0.000 1.031 124 S CB 0.324 63.628 63.200 0.173 0.000 0.892 124 S HN 0.597 nan 8.310 nan 0.000 0.529 125 P HA -0.126 nan 4.420 nan 0.000 0.217 125 P C 0.714 178.037 177.300 0.038 0.000 1.148 125 P CA 1.470 64.597 63.100 0.044 0.000 0.828 125 P CB -0.132 31.590 31.700 0.037 0.000 0.783 126 D N -2.349 118.072 120.400 0.037 0.000 2.349 126 D HA 0.082 4.704 4.640 -0.030 0.000 0.215 126 D C 1.481 177.796 176.300 0.025 0.000 1.016 126 D CA 0.748 54.764 54.000 0.028 0.000 0.870 126 D CB -0.988 39.827 40.800 0.024 0.000 0.917 126 D HN 0.201 nan 8.370 nan 0.000 0.524 127 G N 0.611 109.425 108.800 0.024 0.000 2.179 127 G HA2 -0.395 3.548 3.960 -0.030 0.000 0.260 127 G HA3 -0.395 3.548 3.960 -0.030 0.000 0.260 127 G C 1.093 175.985 174.900 -0.014 0.000 0.977 127 G CA 0.570 45.679 45.100 0.016 0.000 0.641 127 G HN 0.465 nan 8.290 nan 0.000 0.533 128 K N -0.537 119.851 120.400 -0.020 0.000 2.243 128 K HA 0.094 4.396 4.320 -0.030 0.000 0.201 128 K C 0.705 177.241 176.600 -0.107 0.000 1.051 128 K CA 0.698 56.960 56.287 -0.042 0.000 0.970 128 K CB 0.061 32.547 32.500 -0.023 0.000 0.755 128 K HN 0.144 nan 8.250 nan 0.000 0.465 129 K N 1.348 121.667 120.400 -0.135 0.000 2.292 129 K HA 0.306 4.609 4.320 -0.030 0.000 0.257 129 K C -1.062 175.285 176.600 -0.422 0.000 0.940 129 K CA -0.791 55.313 56.287 -0.305 0.000 0.811 129 K CB 2.005 34.303 32.500 -0.336 0.000 1.120 129 K HN -0.100 nan 8.250 nan 0.000 0.428 130 L N 2.898 123.793 121.223 -0.547 0.000 2.329 130 L HA 0.479 4.802 4.340 -0.030 0.000 0.279 130 L C -1.568 174.963 176.870 -0.565 0.000 1.014 130 L CA -0.512 54.050 54.840 -0.464 0.000 0.814 130 L CB 0.935 42.696 42.059 -0.498 0.000 1.257 130 L HN 0.428 nan 8.230 nan 0.000 0.424 131 Y N 4.084 124.327 120.300 -0.094 0.000 2.328 131 Y HA 0.656 5.189 4.550 -0.030 0.000 0.336 131 Y C -0.358 175.520 175.900 -0.036 0.000 0.960 131 Y CA -0.893 57.175 58.100 -0.052 0.000 1.134 131 Y CB 1.895 40.334 38.460 -0.034 0.000 1.166 131 Y HN 0.274 nan 8.280 nan 0.000 0.464 132 V N 2.803 122.764 119.914 0.079 0.000 2.448 132 V HA 0.378 4.480 4.120 -0.030 0.000 0.295 132 V C -0.231 175.900 176.094 0.061 0.000 1.025 132 V CA -1.073 61.259 62.300 0.053 0.000 0.859 132 V CB 1.939 33.769 31.823 0.013 0.000 0.988 132 V HN 0.847 nan 8.190 nan 0.000 0.431 133 T N 1.302 115.893 114.554 0.061 0.000 2.749 133 T HA 0.320 4.652 4.350 -0.030 0.000 0.295 133 T C -0.017 174.707 174.700 0.039 0.000 0.936 133 T CA -0.705 61.428 62.100 0.055 0.000 1.060 133 T CB 0.179 69.083 68.868 0.059 0.000 0.904 133 T HN 0.523 nan 8.240 nan 0.000 0.500 134 N N 4.197 122.918 118.700 0.034 0.000 2.602 134 N HA 0.074 4.796 4.740 -0.030 0.000 0.238 134 N C 1.105 176.632 175.510 0.027 0.000 1.084 134 N CA -0.258 52.807 53.050 0.025 0.000 0.952 134 N CB 0.767 39.267 38.487 0.022 0.000 1.244 134 N HN 0.736 nan 8.380 nan 0.000 0.512 135 N N 1.933 120.647 118.700 0.023 0.000 2.205 135 N HA -0.129 4.593 4.740 -0.030 0.000 0.186 135 N C 1.005 176.530 175.510 0.025 0.000 1.015 135 N CA 0.867 53.931 53.050 0.023 0.000 0.862 135 N CB 0.215 38.704 38.487 0.004 0.000 0.986 135 N HN 0.466 nan 8.380 nan 0.000 0.429 136 G N -1.011 107.801 108.800 0.019 0.000 3.609 136 G HA2 0.086 4.028 3.960 -0.030 0.000 0.280 136 G HA3 0.086 4.028 3.960 -0.030 0.000 0.280 136 G C 0.042 174.954 174.900 0.021 0.000 1.155 136 G CA -0.198 44.914 45.100 0.020 0.000 0.876 136 G HN 0.203 nan 8.290 nan 0.000 0.535 137 D N 0.064 120.478 120.400 0.023 0.000 2.497 137 D HA 0.095 4.717 4.640 -0.030 0.000 0.256 137 D C 0.938 177.252 176.300 0.024 0.000 1.273 137 D CA -0.162 53.851 54.000 0.021 0.000 0.812 137 D CB 0.170 40.980 40.800 0.017 0.000 1.190 137 D HN 0.149 nan 8.370 nan 0.000 0.524 138 K N 0.196 120.615 120.400 0.031 0.000 3.129 138 K HA -0.146 4.156 4.320 -0.030 0.000 0.273 138 K C -0.411 176.207 176.600 0.029 0.000 1.123 138 K CA 1.170 57.476 56.287 0.033 0.000 0.800 138 K CB -2.324 30.193 32.500 0.028 0.000 1.238 138 K HN 0.408 nan 8.250 nan 0.000 0.492 139 T N -4.126 110.446 114.554 0.030 0.000 2.816 139 T HA 0.673 5.005 4.350 -0.030 0.000 0.299 139 T C -0.495 174.227 174.700 0.036 0.000 1.230 139 T CA -0.941 61.176 62.100 0.029 0.000 1.007 139 T CB 2.541 71.423 68.868 0.022 0.000 1.289 139 T HN -0.089 nan 8.240 nan 0.000 0.508 140 V N 1.560 121.499 119.914 0.042 0.000 2.540 140 V HA 0.617 4.719 4.120 -0.030 0.000 0.302 140 V C -0.129 175.995 176.094 0.049 0.000 1.035 140 V CA -0.715 61.620 62.300 0.059 0.000 0.873 140 V CB 2.059 33.934 31.823 0.086 0.000 0.992 140 V HN 1.097 nan 8.190 nan 0.000 0.428 141 S N 3.417 119.136 115.700 0.032 0.000 2.480 141 S HA 0.546 4.999 4.470 -0.030 0.000 0.286 141 S C -0.296 174.278 174.600 -0.044 0.000 1.180 141 S CA -0.470 57.728 58.200 -0.004 0.000 1.075 141 S CB 1.549 64.739 63.200 -0.016 0.000 0.996 141 S HN 0.464 nan 8.310 nan 0.000 0.487 142 V N 5.390 125.256 119.914 -0.079 0.000 2.328 142 V HA 0.406 4.508 4.120 -0.030 0.000 0.278 142 V C -0.223 175.745 176.094 -0.212 0.000 1.021 142 V CA -0.379 61.791 62.300 -0.216 0.000 0.838 142 V CB 0.397 32.132 31.823 -0.146 0.000 0.999 142 V HN 0.752 nan 8.190 nan 0.000 0.447 143 I N 4.352 124.759 120.570 -0.273 0.000 2.412 143 I HA 0.377 4.529 4.170 -0.030 0.000 0.296 143 I C 0.303 176.295 176.117 -0.209 0.000 0.987 143 I CA -0.496 60.689 61.300 -0.192 0.000 1.180 143 I CB 1.659 39.564 38.000 -0.158 0.000 1.340 143 I HN 0.485 nan 8.210 nan 0.000 0.455 144 N N 4.295 122.916 118.700 -0.132 0.000 2.402 144 N HA 0.017 4.739 4.740 -0.030 0.000 0.252 144 N C 1.080 176.548 175.510 -0.070 0.000 1.118 144 N CA -0.010 52.980 53.050 -0.101 0.000 0.945 144 N CB 1.129 39.577 38.487 -0.064 0.000 1.147 144 N HN 0.768 nan 8.380 nan 0.000 0.495 145 T N 0.166 114.672 114.554 -0.079 0.000 2.929 145 T HA -0.082 4.251 4.350 -0.030 0.000 0.271 145 T C 1.748 176.470 174.700 0.036 0.000 1.085 145 T CA 0.849 62.944 62.100 -0.008 0.000 1.125 145 T CB -0.040 68.822 68.868 -0.010 0.000 0.874 145 T HN 0.179 nan 8.240 nan 0.000 0.494 146 V N 2.537 122.454 119.914 0.006 0.000 2.379 146 V HA -0.053 4.049 4.120 -0.030 0.000 0.243 146 V C 3.119 179.216 176.094 0.005 0.000 1.035 146 V CA 1.960 64.266 62.300 0.010 0.000 1.035 146 V CB -0.805 31.018 31.823 0.000 0.000 0.673 146 V HN 0.792 nan 8.190 nan 0.000 0.457 147 T N -3.214 111.337 114.554 -0.005 0.000 3.081 147 T HA 0.034 4.366 4.350 -0.030 0.000 0.255 147 T C 0.832 175.529 174.700 -0.004 0.000 1.113 147 T CA 0.161 62.257 62.100 -0.007 0.000 1.082 147 T CB -0.227 68.633 68.868 -0.013 0.000 0.939 147 T HN 0.528 nan 8.240 nan 0.000 0.506 148 K N 0.707 121.107 120.400 -0.001 0.000 3.096 148 K HA -0.098 4.204 4.320 -0.030 0.000 0.266 148 K C -0.074 176.521 176.600 -0.009 0.000 1.043 148 K CA 0.342 56.633 56.287 0.006 0.000 0.758 148 K CB -2.484 30.026 32.500 0.017 0.000 1.260 148 K HN 0.699 nan 8.250 nan 0.000 0.481 149 A N 0.070 122.876 122.820 -0.023 0.000 2.435 149 A HA 0.626 4.928 4.320 -0.030 0.000 0.304 149 A C -0.053 177.506 177.584 -0.043 0.000 1.064 149 A CA -0.694 51.327 52.037 -0.026 0.000 0.727 149 A CB 1.672 20.659 19.000 -0.022 0.000 1.284 149 A HN 0.062 nan 8.150 nan 0.000 0.415 150 V N 3.113 123.004 119.914 -0.038 0.000 2.415 150 V HA 0.101 4.204 4.120 -0.030 0.000 0.267 150 V C 1.202 177.271 176.094 -0.042 0.000 1.042 150 V CA 0.635 62.907 62.300 -0.048 0.000 1.000 150 V CB 0.074 31.877 31.823 -0.033 0.000 1.015 150 V HN 0.789 nan 8.190 nan 0.000 0.478 151 I N 1.472 122.009 120.570 -0.054 0.000 3.603 151 I HA 0.344 4.496 4.170 -0.030 0.000 0.297 151 I C 0.776 176.874 176.117 -0.031 0.000 1.269 151 I CA 0.594 61.869 61.300 -0.041 0.000 1.361 151 I CB 0.136 38.107 38.000 -0.048 0.000 1.063 151 I HN 0.605 nan 8.210 nan 0.000 0.448 152 N N 0.307 118.988 118.700 -0.032 0.000 2.555 152 N HA 0.209 4.931 4.740 -0.030 0.000 0.265 152 N C -1.550 173.955 175.510 -0.007 0.000 1.135 152 N CA -0.212 52.829 53.050 -0.015 0.000 0.925 152 N CB 2.365 40.849 38.487 -0.005 0.000 1.662 152 N HN -0.099 nan 8.380 nan 0.000 0.489 153 T N 1.751 116.306 114.554 0.002 0.000 2.893 153 T HA 0.322 4.654 4.350 -0.030 0.000 0.324 153 T C -0.111 174.598 174.700 0.016 0.000 1.082 153 T CA -0.341 61.764 62.100 0.008 0.000 0.983 153 T CB 0.764 69.635 68.868 0.005 0.000 1.005 153 T HN 0.216 nan 8.240 nan 0.000 0.475 154 V N 3.329 123.259 119.914 0.027 0.000 2.498 154 V HA 0.363 4.465 4.120 -0.030 0.000 0.279 154 V C 0.819 176.926 176.094 0.022 0.000 1.048 154 V CA -0.621 61.695 62.300 0.026 0.000 0.967 154 V CB 1.539 33.385 31.823 0.039 0.000 0.988 154 V HN 0.871 nan 8.190 nan 0.000 0.473 155 S N 4.653 120.361 115.700 0.014 0.000 2.474 155 S HA 0.548 5.000 4.470 -0.030 0.000 0.276 155 S C -0.159 174.449 174.600 0.013 0.000 1.227 155 S CA -0.372 57.836 58.200 0.013 0.000 1.050 155 S CB 0.577 63.783 63.200 0.009 0.000 0.939 155 S HN 0.801 nan 8.310 nan 0.000 0.490 156 V N 3.305 123.229 119.914 0.018 0.000 3.998 156 V HA 0.959 5.061 4.120 -0.030 0.000 0.297 156 V C 1.020 177.128 176.094 0.023 0.000 1.378 156 V CA -0.357 61.954 62.300 0.019 0.000 0.949 156 V CB 0.210 32.048 31.823 0.026 0.000 1.258 156 V HN 0.830 nan 8.190 nan 0.000 0.471 157 G N -0.483 108.335 108.800 0.031 0.000 2.510 157 G HA2 0.498 4.440 3.960 -0.030 0.000 0.280 157 G HA3 0.498 4.440 3.960 -0.030 0.000 0.280 157 G C -0.403 174.524 174.900 0.044 0.000 1.386 157 G CA -1.058 44.063 45.100 0.034 0.000 1.047 157 G HN 0.740 nan 8.290 nan 0.000 0.527 158 R N -0.212 120.318 120.500 0.049 0.000 2.340 158 R HA 0.344 4.666 4.340 -0.030 0.000 0.300 158 R C 0.442 176.798 176.300 0.094 0.000 1.069 158 R CA 0.517 56.654 56.100 0.061 0.000 0.984 158 R CB 1.037 31.369 30.300 0.054 0.000 1.003 158 R HN 0.676 nan 8.270 nan 0.000 0.459 159 S N 2.220 117.975 115.700 0.091 0.000 3.608 159 S HA -0.068 4.384 4.470 -0.030 0.000 0.382 159 S C -2.141 172.534 174.600 0.125 0.000 0.945 159 S CA -0.452 57.814 58.200 0.111 0.000 1.256 159 S CB -0.590 62.714 63.200 0.172 0.000 0.913 159 S HN 0.528 nan 8.310 nan 0.000 0.518 160 P HA 0.267 nan 4.420 nan 0.000 0.275 160 P C 0.281 177.627 177.300 0.078 0.000 1.227 160 P CA -0.241 62.914 63.100 0.091 0.000 0.781 160 P CB 1.113 32.855 31.700 0.069 0.000 0.906 161 K N 1.762 122.216 120.400 0.091 0.000 3.248 161 K HA 0.285 4.587 4.320 -0.030 0.000 0.255 161 K C 1.162 177.809 176.600 0.078 0.000 1.395 161 K CA -0.298 56.026 56.287 0.063 0.000 1.139 161 K CB -0.518 32.007 32.500 0.040 0.000 2.091 161 K HN 0.482 nan 8.250 nan 0.000 0.408 162 G N 1.895 110.756 108.800 0.100 0.000 2.491 162 G HA2 0.345 4.287 3.960 -0.030 0.000 0.238 162 G HA3 0.345 4.287 3.960 -0.030 0.000 0.238 162 G C -0.696 174.268 174.900 0.106 0.000 1.277 162 G CA 0.020 45.185 45.100 0.109 0.000 0.851 162 G HN 0.362 nan 8.290 nan 0.000 0.573 163 I N 0.493 121.125 120.570 0.103 0.000 2.743 163 I HA 0.641 4.793 4.170 -0.030 0.000 0.292 163 I C -0.732 175.440 176.117 0.091 0.000 1.343 163 I CA -0.753 60.603 61.300 0.094 0.000 1.038 163 I CB 1.929 39.979 38.000 0.083 0.000 1.311 163 I HN 0.841 nan 8.210 nan 0.000 0.426 164 A N 6.019 128.892 122.820 0.088 0.000 2.594 164 A HA 0.793 5.095 4.320 -0.030 0.000 0.295 164 A C -1.901 175.717 177.584 0.056 0.000 1.071 164 A CA -0.521 51.563 52.037 0.079 0.000 0.685 164 A CB 1.879 20.934 19.000 0.093 0.000 1.285 164 A HN 0.407 nan 8.150 nan 0.000 0.405 165 V N 1.536 121.465 119.914 0.025 0.000 2.547 165 V HA 0.605 4.707 4.120 -0.030 0.000 0.299 165 V C 0.874 176.995 176.094 0.045 0.000 1.040 165 V CA -0.108 62.182 62.300 -0.017 0.000 0.913 165 V CB 1.752 33.543 31.823 -0.053 0.000 0.992 165 V HN 1.143 nan 8.190 nan 0.000 0.449 166 T N 2.201 116.792 114.554 0.062 0.000 2.900 166 T HA 0.163 4.496 4.350 -0.030 0.000 0.307 166 T C -1.790 172.935 174.700 0.042 0.000 1.065 166 T CA -1.120 61.024 62.100 0.074 0.000 1.105 166 T CB 0.762 69.687 68.868 0.095 0.000 0.979 166 T HN 0.480 nan 8.240 nan 0.000 0.544 167 P HA -0.104 nan 4.420 nan 0.000 0.217 167 P C 1.001 178.317 177.300 0.027 0.000 1.148 167 P CA 1.199 64.316 63.100 0.030 0.000 0.828 167 P CB -0.078 31.638 31.700 0.026 0.000 0.783 168 D N -2.057 118.359 120.400 0.026 0.000 2.340 168 D HA 0.085 4.707 4.640 -0.030 0.000 0.220 168 D C 1.342 177.653 176.300 0.018 0.000 1.039 168 D CA 0.553 54.566 54.000 0.021 0.000 0.866 168 D CB -1.192 39.620 40.800 0.019 0.000 0.913 168 D HN 0.163 nan 8.370 nan 0.000 0.523 169 G N 0.274 109.085 108.800 0.018 0.000 2.179 169 G HA2 -0.358 3.584 3.960 -0.030 0.000 0.257 169 G HA3 -0.358 3.584 3.960 -0.030 0.000 0.257 169 G C 1.049 175.945 174.900 -0.006 0.000 1.010 169 G CA 1.203 46.309 45.100 0.011 0.000 0.736 169 G HN 0.603 nan 8.290 nan 0.000 0.513 170 T N -3.299 111.247 114.554 -0.013 0.000 3.044 170 T HA 0.399 4.731 4.350 -0.030 0.000 0.255 170 T C 0.888 175.543 174.700 -0.075 0.000 1.073 170 T CA 1.221 63.304 62.100 -0.029 0.000 1.125 170 T CB 0.584 69.443 68.868 -0.015 0.000 0.908 170 T HN 0.535 nan 8.240 nan 0.000 0.480 171 K N 0.337 120.681 120.400 -0.094 0.000 2.435 171 K HA 0.728 5.030 4.320 -0.030 0.000 0.251 171 K C -1.851 174.610 176.600 -0.232 0.000 0.954 171 K CA -0.910 55.259 56.287 -0.198 0.000 0.820 171 K CB 3.282 35.645 32.500 -0.229 0.000 1.292 171 K HN -0.111 nan 8.250 nan 0.000 0.436 172 V N 2.691 122.383 119.914 -0.370 0.000 2.483 172 V HA 0.328 4.430 4.120 -0.030 0.000 0.297 172 V C -1.429 174.460 176.094 -0.342 0.000 1.027 172 V CA -0.861 61.240 62.300 -0.332 0.000 0.855 172 V CB 0.856 32.363 31.823 -0.527 0.000 0.995 172 V HN 0.594 nan 8.190 nan 0.000 0.424 173 Y N 3.386 123.633 120.300 -0.089 0.000 2.320 173 Y HA 0.615 5.147 4.550 -0.029 0.000 0.334 173 Y C 0.179 176.067 175.900 -0.021 0.000 1.055 173 Y CA -0.590 57.484 58.100 -0.043 0.000 1.143 173 Y CB 1.831 40.276 38.460 -0.024 0.000 1.193 173 Y HN 0.362 nan 8.280 nan 0.000 0.477 174 V N 3.293 123.266 119.914 0.099 0.000 2.444 174 V HA 0.603 4.705 4.120 -0.030 0.000 0.294 174 V C -0.240 175.915 176.094 0.103 0.000 1.022 174 V CA -1.245 61.105 62.300 0.084 0.000 0.850 174 V CB 1.384 33.231 31.823 0.041 0.000 0.992 174 V HN 0.884 nan 8.190 nan 0.000 0.426 175 A N 4.005 126.896 122.820 0.118 0.000 2.347 175 A HA 0.481 4.783 4.320 -0.030 0.000 0.287 175 A C 0.187 177.852 177.584 0.135 0.000 1.199 175 A CA -0.246 51.868 52.037 0.129 0.000 0.851 175 A CB -0.412 18.678 19.000 0.151 0.000 1.118 175 A HN 0.919 nan 8.150 nan 0.000 0.525 176 N N 2.566 121.335 118.700 0.116 0.000 2.645 176 N HA 0.258 4.981 4.740 -0.030 0.000 0.233 176 N C 0.274 175.870 175.510 0.144 0.000 1.058 176 N CA -0.366 52.755 53.050 0.118 0.000 0.942 176 N CB 0.382 38.912 38.487 0.071 0.000 1.210 176 N HN 0.699 nan 8.380 nan 0.000 0.512 177 F N 1.915 121.887 119.950 0.037 0.000 2.091 177 F HA -0.254 4.255 4.527 -0.030 0.000 0.299 177 F C 1.588 177.405 175.800 0.029 0.000 1.103 177 F CA 1.830 59.852 58.000 0.036 0.000 1.228 177 F CB 0.302 39.326 39.000 0.040 0.000 0.984 177 F HN 0.424 nan 8.300 nan 0.000 0.477 178 D N -0.758 119.732 120.400 0.152 0.000 2.323 178 D HA 0.041 4.664 4.640 -0.030 0.000 0.209 178 D C 1.103 177.395 176.300 -0.013 0.000 0.973 178 D CA 0.469 54.492 54.000 0.039 0.000 0.874 178 D CB 0.060 40.928 40.800 0.112 0.000 0.930 178 D HN 0.138 nan 8.370 nan 0.000 0.521 182 I N 1.708 122.308 120.570 0.050 0.000 2.478 182 I HA 0.420 4.572 4.170 -0.030 0.000 0.287 182 I C -0.353 175.799 176.117 0.058 0.000 1.042 182 I CA -0.494 60.853 61.300 0.079 0.000 1.067 182 I CB 2.221 40.292 38.000 0.119 0.000 1.233 182 I HN 0.653 nan 8.210 nan 0.000 0.431 183 S N 4.717 120.439 115.700 0.036 0.000 2.562 183 S HA 0.524 4.976 4.470 -0.030 0.000 0.275 183 S C -0.202 174.349 174.600 -0.082 0.000 1.281 183 S CA -0.570 57.622 58.200 -0.013 0.000 1.045 183 S CB 1.718 64.911 63.200 -0.012 0.000 0.962 183 S HN 0.315 nan 8.310 nan 0.000 0.503 184 V N 4.427 124.250 119.914 -0.151 0.000 2.409 184 V HA 0.456 4.558 4.120 -0.030 0.000 0.291 184 V C -0.359 175.582 176.094 -0.256 0.000 1.020 184 V CA -0.507 61.589 62.300 -0.341 0.000 0.848 184 V CB 1.071 32.686 31.823 -0.346 0.000 0.990 184 V HN 0.747 nan 8.190 nan 0.000 0.430 185 I N 3.391 123.786 120.570 -0.291 0.000 2.377 185 I HA 0.372 4.524 4.170 -0.030 0.000 0.293 185 I C -0.407 175.593 176.117 -0.195 0.000 0.987 185 I CA -0.514 60.669 61.300 -0.195 0.000 1.185 185 I CB 1.951 39.853 38.000 -0.163 0.000 1.341 185 I HN 0.563 nan 8.210 nan 0.000 0.455 186 D N 4.168 124.495 120.400 -0.122 0.000 2.339 186 D HA 0.048 4.670 4.640 -0.030 0.000 0.241 186 D C 1.335 177.601 176.300 -0.058 0.000 1.183 186 D CA -0.287 53.659 54.000 -0.090 0.000 0.859 186 D CB 1.259 42.024 40.800 -0.059 0.000 1.067 186 D HN 0.689 nan 8.370 nan 0.000 0.484 187 T N 0.510 115.026 114.554 -0.062 0.000 2.929 187 T HA -0.142 4.191 4.350 -0.030 0.000 0.271 187 T C 1.892 176.616 174.700 0.040 0.000 1.085 187 T CA 0.914 63.017 62.100 0.006 0.000 1.125 187 T CB -0.313 68.558 68.868 0.006 0.000 0.874 187 T HN 0.217 nan 8.240 nan 0.000 0.494 188 V N 2.619 122.540 119.914 0.011 0.000 2.427 188 V HA -0.087 4.015 4.120 -0.030 0.000 0.248 188 V C 2.918 179.020 176.094 0.014 0.000 1.051 188 V CA 2.072 64.380 62.300 0.013 0.000 1.048 188 V CB -0.836 30.988 31.823 0.002 0.000 0.666 188 V HN 0.887 nan 8.190 nan 0.000 0.456 189 T N -4.937 109.622 114.554 0.009 0.000 3.040 189 T HA 0.190 4.523 4.350 -0.030 0.000 0.266 189 T C 0.560 175.269 174.700 0.015 0.000 1.005 189 T CA 0.378 62.483 62.100 0.008 0.000 0.906 189 T CB -0.422 68.445 68.868 -0.001 0.000 1.082 189 T HN 0.504 nan 8.240 nan 0.000 0.531 190 N N 0.507 119.223 118.700 0.027 0.000 2.754 190 N HA -0.151 4.571 4.740 -0.030 0.000 0.248 190 N C -0.710 174.809 175.510 0.015 0.000 1.093 190 N CA 0.483 53.559 53.050 0.044 0.000 0.699 190 N CB -1.186 37.338 38.487 0.061 0.000 1.016 190 N HN 0.395 nan 8.380 nan 0.000 0.552 191 S N 0.101 115.797 115.700 -0.007 0.000 2.472 191 S HA 0.504 4.957 4.470 -0.030 0.000 0.303 191 S C 0.182 174.761 174.600 -0.036 0.000 1.099 191 S CA -0.691 57.499 58.200 -0.016 0.000 1.077 191 S CB 1.383 64.574 63.200 -0.016 0.000 1.031 191 S HN 0.130 nan 8.310 nan 0.000 0.487 192 V N 6.916 126.811 119.914 -0.033 0.000 2.439 192 V HA 0.135 4.238 4.120 -0.030 0.000 0.271 192 V C 1.212 177.278 176.094 -0.047 0.000 1.040 192 V CA 0.240 62.511 62.300 -0.048 0.000 1.002 192 V CB 0.287 32.090 31.823 -0.033 0.000 1.000 192 V HN 0.857 nan 8.190 nan 0.000 0.477 193 I N 0.522 121.052 120.570 -0.066 0.000 3.941 193 I HA 0.511 4.663 4.170 -0.030 0.000 0.321 193 I C 0.380 176.469 176.117 -0.048 0.000 1.284 193 I CA 0.293 61.561 61.300 -0.054 0.000 1.226 193 I CB 0.511 38.474 38.000 -0.061 0.000 1.045 193 I HN 0.626 nan 8.210 nan 0.000 0.420 194 D N -0.014 120.353 120.400 -0.055 0.000 2.706 194 D HA 0.345 4.968 4.640 -0.030 0.000 0.227 194 D C -1.324 174.959 176.300 -0.030 0.000 1.233 194 D CA -0.201 53.778 54.000 -0.036 0.000 0.768 194 D CB 2.082 42.864 40.800 -0.029 0.000 1.490 194 D HN -0.019 nan 8.370 nan 0.000 0.458 195 T N 1.834 116.381 114.554 -0.011 0.000 2.864 195 T HA 0.438 4.771 4.350 -0.030 0.000 0.299 195 T C -0.676 174.031 174.700 0.011 0.000 1.011 195 T CA -0.530 61.570 62.100 0.000 0.000 0.975 195 T CB 1.214 70.081 68.868 -0.001 0.000 0.962 195 T HN 0.223 nan 8.240 nan 0.000 0.448 196 V N 4.266 124.196 119.914 0.027 0.000 2.406 196 V HA 0.331 4.433 4.120 -0.030 0.000 0.272 196 V C 0.621 176.725 176.094 0.018 0.000 1.043 196 V CA -0.784 61.533 62.300 0.028 0.000 0.915 196 V CB 0.992 32.846 31.823 0.051 0.000 0.988 196 V HN 0.709 nan 8.190 nan 0.000 0.466 197 K N 4.611 125.014 120.400 0.006 0.000 2.322 197 K HA 0.523 4.825 4.320 -0.030 0.000 0.283 197 K C -0.504 176.091 176.600 -0.007 0.000 1.042 197 K CA -0.354 55.931 56.287 -0.003 0.000 0.958 197 K CB 1.135 33.629 32.500 -0.009 0.000 0.984 197 K HN 0.659 nan 8.250 nan 0.000 0.473 198 V N 0.627 120.533 119.914 -0.013 0.000 3.001 198 V HA 0.327 4.429 4.120 -0.030 0.000 0.314 198 V C 0.729 176.803 176.094 -0.033 0.000 1.099 198 V CA -0.692 61.597 62.300 -0.018 0.000 0.989 198 V CB 1.805 33.623 31.823 -0.009 0.000 1.040 198 V HN 0.929 nan 8.190 nan 0.000 0.434 199 E N 1.077 121.256 120.200 -0.034 0.000 2.150 199 E HA 0.146 4.478 4.350 -0.030 0.000 0.193 199 E C 0.896 177.461 176.600 -0.059 0.000 0.985 199 E CA 1.667 58.038 56.400 -0.048 0.000 0.814 199 E CB 0.279 29.951 29.700 -0.046 0.000 0.752 199 E HN 0.945 nan 8.360 nan 0.000 0.466 200 A N 0.307 123.093 122.820 -0.056 0.000 3.423 200 A HA 0.755 5.057 4.320 -0.030 0.000 0.226 200 A C -1.120 176.376 177.584 -0.147 0.000 1.055 200 A CA -0.188 51.798 52.037 -0.085 0.000 0.786 200 A CB 0.569 19.543 19.000 -0.044 0.000 1.400 200 A HN 0.061 nan 8.150 nan 0.000 0.673 201 A N 2.014 124.687 122.820 -0.245 0.000 2.391 201 A HA 0.621 4.923 4.320 -0.030 0.000 0.316 201 A C -2.516 174.967 177.584 -0.168 0.000 1.381 201 A CA -1.531 50.216 52.037 -0.484 0.000 0.998 201 A CB -0.554 17.673 19.000 -1.288 0.000 1.147 201 A HN 0.410 nan 8.150 nan 0.000 0.545 202 P HA 0.083 nan 4.420 nan 0.000 0.271 202 P C 0.331 177.811 177.300 0.301 0.000 1.220 202 P CA 0.317 63.490 63.100 0.121 0.000 0.768 202 P CB 1.938 33.691 31.700 0.088 0.000 0.848 203 S N 2.274 118.147 115.700 0.289 0.000 3.393 203 S HA 0.358 4.810 4.470 -0.030 0.000 0.209 203 S C 0.851 175.562 174.600 0.184 0.000 0.897 203 S CA 0.496 58.874 58.200 0.297 0.000 0.825 203 S CB -0.488 62.887 63.200 0.291 0.000 0.898 203 S HN 0.581 nan 8.310 nan 0.000 0.615 204 G N 1.060 109.960 108.800 0.167 0.000 2.437 204 G HA2 0.688 4.630 3.960 -0.030 0.000 0.319 204 G HA3 0.688 4.630 3.960 -0.030 0.000 0.319 204 G C -1.200 173.785 174.900 0.143 0.000 1.158 204 G CA -0.525 44.668 45.100 0.154 0.000 0.899 204 G HN 0.486 nan 8.290 nan 0.000 0.502 205 I N 0.093 120.744 120.570 0.135 0.000 2.656 205 I HA 0.607 4.760 4.170 -0.030 0.000 0.292 205 I C -0.354 175.828 176.117 0.109 0.000 1.144 205 I CA -0.950 60.418 61.300 0.114 0.000 1.038 205 I CB 2.513 40.577 38.000 0.106 0.000 1.244 205 I HN 0.663 nan 8.210 nan 0.000 0.420 206 A N 5.202 128.084 122.820 0.104 0.000 2.437 206 A HA 0.748 5.050 4.320 -0.030 0.000 0.293 206 A C -1.260 176.386 177.584 0.103 0.000 1.038 206 A CA -0.486 51.607 52.037 0.095 0.000 0.708 206 A CB 1.588 20.639 19.000 0.086 0.000 1.251 206 A HN 0.357 nan 8.150 nan 0.000 0.409 207 V N 3.658 123.607 119.914 0.057 0.000 2.481 207 V HA 0.298 4.400 4.120 -0.030 0.000 0.286 207 V C 0.347 176.487 176.094 0.076 0.000 1.042 207 V CA -0.886 61.436 62.300 0.036 0.000 0.928 207 V CB 1.353 33.181 31.823 0.008 0.000 0.986 207 V HN 1.024 nan 8.190 nan 0.000 0.462 208 N N 5.785 124.556 118.700 0.118 0.000 2.444 208 N HA 0.192 4.914 4.740 -0.030 0.000 0.255 208 N C -2.064 173.477 175.510 0.052 0.000 1.255 208 N CA -1.940 51.178 53.050 0.113 0.000 0.933 208 N CB 0.091 38.694 38.487 0.193 0.000 1.143 208 N HN 0.185 nan 8.380 nan 0.000 0.453 209 P HA -0.171 nan 4.420 nan 0.000 0.217 209 P C 0.435 177.748 177.300 0.023 0.000 1.148 209 P CA 1.729 64.841 63.100 0.020 0.000 0.834 209 P CB 0.132 31.839 31.700 0.011 0.000 0.783 210 E N -2.069 118.147 120.200 0.027 0.000 2.371 210 E HA 0.111 4.444 4.350 -0.030 0.000 0.194 210 E C 1.454 178.066 176.600 0.019 0.000 1.012 210 E CA 0.595 57.008 56.400 0.021 0.000 0.860 210 E CB -0.424 29.289 29.700 0.022 0.000 0.811 210 E HN 0.181 nan 8.360 nan 0.000 0.502 211 G N 1.604 110.416 108.800 0.020 0.000 2.148 211 G HA2 -0.360 3.582 3.960 -0.030 0.000 0.254 211 G HA3 -0.360 3.582 3.960 -0.030 0.000 0.254 211 G C 1.141 176.041 174.900 0.000 0.000 0.981 211 G CA 0.947 46.056 45.100 0.016 0.000 0.670 211 G HN 0.436 nan 8.290 nan 0.000 0.528 212 T N -2.806 111.743 114.554 -0.008 0.000 3.009 212 T HA 0.374 4.706 4.350 -0.030 0.000 0.258 212 T C 0.927 175.581 174.700 -0.076 0.000 1.063 212 T CA 1.347 63.432 62.100 -0.026 0.000 1.139 212 T CB 0.465 69.325 68.868 -0.013 0.000 0.890 212 T HN 0.508 nan 8.240 nan 0.000 0.471 213 K N 0.570 120.908 120.400 -0.103 0.000 2.426 213 K HA 0.758 5.061 4.320 -0.030 0.000 0.251 213 K C -1.584 174.840 176.600 -0.293 0.000 0.941 213 K CA -0.928 55.215 56.287 -0.240 0.000 0.808 213 K CB 2.552 34.864 32.500 -0.312 0.000 1.265 213 K HN 0.206 nan 8.250 nan 0.000 0.432 214 A N 2.333 124.888 122.820 -0.440 0.000 2.330 214 A HA 0.582 4.884 4.320 -0.030 0.000 0.313 214 A C -1.594 175.749 177.584 -0.402 0.000 1.124 214 A CA -0.606 51.211 52.037 -0.367 0.000 0.774 214 A CB 0.323 18.989 19.000 -0.557 0.000 1.198 214 A HN 0.609 nan 8.150 nan 0.000 0.465 215 Y N 1.314 121.564 120.300 -0.083 0.000 2.320 215 Y HA 0.509 5.041 4.550 -0.029 0.000 0.334 215 Y C 0.216 176.109 175.900 -0.012 0.000 1.055 215 Y CA -0.507 57.572 58.100 -0.035 0.000 1.143 215 Y CB 1.701 40.157 38.460 -0.007 0.000 1.193 215 Y HN 0.391 nan 8.280 nan 0.000 0.477 216 V N 2.221 122.205 119.914 0.117 0.000 2.656 216 V HA 0.434 4.536 4.120 -0.030 0.000 0.307 216 V C -0.314 175.850 176.094 0.116 0.000 1.051 216 V CA -1.170 61.190 62.300 0.100 0.000 0.893 216 V CB 2.029 33.884 31.823 0.054 0.000 0.999 216 V HN 0.841 nan 8.190 nan 0.000 0.426 217 T N 1.173 115.804 114.554 0.128 0.000 2.771 217 T HA 0.482 4.814 4.350 -0.030 0.000 0.291 217 T C -0.364 174.412 174.700 0.125 0.000 0.954 217 T CA -0.744 61.431 62.100 0.125 0.000 1.045 217 T CB 0.507 69.455 68.868 0.134 0.000 0.917 217 T HN 0.593 nan 8.240 nan 0.000 0.484 218 N N 2.550 121.311 118.700 0.102 0.000 2.372 218 N HA 0.415 5.137 4.740 -0.030 0.000 0.285 218 N C -1.011 174.548 175.510 0.083 0.000 1.008 218 N CA -0.559 52.540 53.050 0.082 0.000 0.880 218 N CB 2.358 40.876 38.487 0.052 0.000 1.239 218 N HN 0.432 nan 8.380 nan 0.000 0.484 219 V N 1.856 121.819 119.914 0.082 0.000 2.439 219 V HA 0.403 4.505 4.120 -0.030 0.000 0.282 219 V C 0.061 176.156 176.094 0.003 0.000 1.039 219 V CA -0.202 62.147 62.300 0.081 0.000 0.913 219 V CB 1.410 33.371 31.823 0.230 0.000 0.983 219 V HN 0.686 nan 8.190 nan 0.000 0.460 220 D N 3.387 123.798 120.400 0.018 0.000 2.746 220 D HA 0.106 4.728 4.640 -0.030 0.000 0.211 220 D C -0.816 175.486 176.300 0.002 0.000 1.242 220 D CA -0.749 53.266 54.000 0.024 0.000 0.790 220 D CB 1.846 42.702 40.800 0.093 0.000 1.744 220 D HN 0.410 nan 8.370 nan 0.000 0.520 221 K N 3.514 123.875 120.400 -0.065 0.000 2.405 221 K HA 0.040 4.342 4.320 -0.030 0.000 0.276 221 K C 0.014 176.508 176.600 -0.176 0.000 1.099 221 K CA 0.944 57.060 56.287 -0.286 0.000 1.120 221 K CB -0.755 31.533 32.500 -0.354 0.000 0.877 221 K HN 0.585 nan 8.250 nan 0.000 0.472 222 Y N 0.969 121.206 120.300 -0.105 0.000 3.724 222 Y HA -0.340 4.192 4.550 -0.031 0.000 0.385 222 Y C 0.184 175.810 175.900 -0.456 0.000 1.290 222 Y CA 0.910 58.837 58.100 -0.288 0.000 1.965 222 Y CB -1.473 36.768 38.460 -0.365 0.000 0.866 222 Y HN 0.535 nan 8.280 nan 0.000 0.436 223 F N 2.160 122.169 119.950 0.098 0.000 2.664 223 F HA 0.324 4.834 4.527 -0.027 0.000 0.322 223 F C 0.251 176.063 175.800 0.020 0.000 1.324 223 F CA -0.735 57.297 58.000 0.054 0.000 1.154 223 F CB 0.233 39.260 39.000 0.045 0.000 1.236 223 F HN -0.057 nan 8.300 nan 0.000 0.532 224 N N 1.648 120.410 118.700 0.103 0.000 2.488 224 N HA 0.348 5.070 4.740 -0.030 0.000 0.274 224 N C 0.233 175.788 175.510 0.076 0.000 1.111 224 N CA 0.289 53.382 53.050 0.071 0.000 0.974 224 N CB 1.725 40.225 38.487 0.022 0.000 1.089 224 N HN 0.342 nan 8.380 nan 0.000 0.465 225 T N -2.657 111.945 114.554 0.079 0.000 2.841 225 T HA 0.444 4.776 4.350 -0.030 0.000 0.296 225 T C -0.827 173.918 174.700 0.076 0.000 1.166 225 T CA -0.745 61.400 62.100 0.075 0.000 1.007 225 T CB 1.130 70.046 68.868 0.080 0.000 1.253 225 T HN 0.019 nan 8.240 nan 0.000 0.511 226 V N 3.124 123.086 119.914 0.079 0.000 2.313 226 V HA 0.566 4.668 4.120 -0.030 0.000 0.278 226 V C 0.690 176.846 176.094 0.105 0.000 1.017 226 V CA -0.420 61.942 62.300 0.104 0.000 0.823 226 V CB 0.641 32.532 31.823 0.114 0.000 1.010 226 V HN 1.201 nan 8.190 nan 0.000 0.443 230 D N 3.840 124.157 120.400 -0.139 0.000 2.382 230 D HA 0.103 4.725 4.640 -0.030 0.000 0.259 230 D C 1.534 177.796 176.300 -0.064 0.000 1.224 230 D CA 0.308 54.248 54.000 -0.100 0.000 0.894 230 D CB 1.153 41.917 40.800 -0.059 0.000 1.127 230 D HN 0.668 nan 8.370 nan 0.000 0.487 231 T N 0.315 114.830 114.554 -0.066 0.000 3.025 231 T HA -0.044 4.288 4.350 -0.030 0.000 0.270 231 T C 1.755 176.492 174.700 0.062 0.000 1.126 231 T CA 0.626 62.740 62.100 0.023 0.000 1.105 231 T CB -0.049 68.831 68.868 0.021 0.000 0.884 231 T HN 0.381 nan 8.240 nan 0.000 0.522 232 G N 1.146 109.958 108.800 0.020 0.000 2.539 232 G HA2 0.065 4.007 3.960 -0.030 0.000 0.215 232 G HA3 0.065 4.007 3.960 -0.030 0.000 0.215 232 G C 1.627 176.539 174.900 0.019 0.000 1.141 232 G CA 0.958 46.070 45.100 0.020 0.000 0.806 232 G HN 0.664 nan 8.290 nan 0.000 0.533 233 T N -3.468 111.095 114.554 0.015 0.000 2.955 233 T HA 0.111 4.444 4.350 -0.030 0.000 0.251 233 T C 0.947 175.663 174.700 0.026 0.000 1.002 233 T CA 0.481 62.589 62.100 0.013 0.000 0.970 233 T CB 0.096 68.963 68.868 -0.000 0.000 1.091 233 T HN 0.079 nan 8.240 nan 0.000 0.495 234 N N 1.153 119.880 118.700 0.044 0.000 2.756 234 N HA -0.108 4.614 4.740 -0.030 0.000 0.248 234 N C -0.979 174.554 175.510 0.037 0.000 1.062 234 N CA 0.754 53.851 53.050 0.079 0.000 0.696 234 N CB -1.184 37.361 38.487 0.097 0.000 0.946 234 N HN 0.608 nan 8.380 nan 0.000 0.548 235 K N 0.136 120.539 120.400 0.004 0.000 2.482 235 K HA 0.504 4.807 4.320 -0.030 0.000 0.251 235 K C 0.186 176.767 176.600 -0.032 0.000 0.936 235 K CA -0.511 55.770 56.287 -0.009 0.000 0.791 235 K CB 1.857 34.351 32.500 -0.009 0.000 1.213 235 K HN 0.085 nan 8.250 nan 0.000 0.428 236 I N 2.662 123.213 120.570 -0.031 0.000 2.683 236 I HA -0.087 4.065 4.170 -0.030 0.000 0.286 236 I C 1.231 177.322 176.117 -0.042 0.000 1.175 236 I CA 0.763 62.036 61.300 -0.045 0.000 1.429 236 I CB 0.799 38.781 38.000 -0.031 0.000 1.371 236 I HN 0.839 nan 8.210 nan 0.000 0.569 237 T N 1.728 116.248 114.554 -0.056 0.000 3.003 237 T HA 0.588 4.920 4.350 -0.030 0.000 0.261 237 T C 0.170 174.850 174.700 -0.032 0.000 1.003 237 T CA 0.028 62.102 62.100 -0.044 0.000 0.917 237 T CB 0.558 69.394 68.868 -0.053 0.000 1.084 237 T HN 0.710 nan 8.240 nan 0.000 0.522 238 A N 0.898 123.698 122.820 -0.033 0.000 2.599 238 A HA 0.753 5.056 4.320 -0.030 0.000 0.294 238 A C -1.549 176.036 177.584 0.002 0.000 1.055 238 A CA -1.199 50.832 52.037 -0.010 0.000 0.683 238 A CB 1.234 20.233 19.000 -0.003 0.000 1.278 238 A HN 0.271 nan 8.150 nan 0.000 0.412 239 R N 0.557 121.069 120.500 0.020 0.000 2.575 239 R HA 0.678 5.000 4.340 -0.030 0.000 0.293 239 R C -1.469 174.860 176.300 0.048 0.000 0.983 239 R CA -0.536 55.586 56.100 0.036 0.000 0.887 239 R CB 2.116 32.437 30.300 0.035 0.000 1.184 239 R HN 0.619 nan 8.270 nan 0.000 0.445 240 I N 3.581 124.187 120.570 0.060 0.000 2.382 240 I HA 0.321 4.473 4.170 -0.030 0.000 0.286 240 I C -2.315 173.834 176.117 0.053 0.000 1.002 240 I CA -2.606 58.727 61.300 0.055 0.000 1.135 240 I CB 2.190 40.227 38.000 0.060 0.000 1.288 240 I HN 0.203 nan 8.210 nan 0.000 0.448 241 P HA 0.098 nan 4.420 nan 0.000 0.268 241 P C -0.733 176.582 177.300 0.025 0.000 1.204 241 P CA -0.029 63.097 63.100 0.042 0.000 0.768 241 P CB 0.754 32.474 31.700 0.033 0.000 0.842 242 V N 0.062 119.989 119.914 0.022 0.000 3.181 242 V HA 0.873 4.976 4.120 -0.030 0.000 0.308 242 V C 0.355 176.449 176.094 0.001 0.000 1.214 242 V CA -0.982 61.324 62.300 0.010 0.000 1.053 242 V CB 1.219 33.053 31.823 0.019 0.000 1.069 242 V HN 0.626 nan 8.190 nan 0.000 0.441 243 G N 0.721 109.519 108.800 -0.002 0.000 2.716 243 G HA2 0.471 4.413 3.960 -0.030 0.000 0.251 243 G HA3 0.471 4.413 3.960 -0.030 0.000 0.251 243 G C -2.306 172.584 174.900 -0.016 0.000 1.224 243 G CA -0.825 44.273 45.100 -0.003 0.000 0.891 243 G HN 0.841 nan 8.290 nan 0.000 0.561 244 P HA 0.086 nan 4.420 nan 0.000 0.269 244 P C -0.183 177.079 177.300 -0.062 0.000 1.209 244 P CA 0.243 63.266 63.100 -0.128 0.000 0.776 244 P CB 0.571 32.065 31.700 -0.344 0.000 0.876 245 D N 0.178 120.537 120.400 -0.068 0.000 2.735 245 D HA -0.122 4.500 4.640 -0.030 0.000 0.235 245 D C -1.954 174.364 176.300 0.030 0.000 1.175 245 D CA 0.257 54.261 54.000 0.008 0.000 0.683 245 D CB -1.035 39.778 40.800 0.022 0.000 1.008 245 D HN 0.257 nan 8.370 nan 0.000 0.416 246 P HA 0.309 nan 4.420 nan 0.000 0.269 246 P C -0.151 177.196 177.300 0.078 0.000 1.209 246 P CA 0.110 63.237 63.100 0.046 0.000 0.776 246 P CB 1.627 33.363 31.700 0.061 0.000 0.876 247 A N 3.108 125.967 122.820 0.066 0.000 2.085 247 A HA 0.641 4.943 4.320 -0.030 0.000 0.202 247 A C 0.984 178.653 177.584 0.142 0.000 2.124 247 A CA 0.520 52.626 52.037 0.115 0.000 1.584 247 A CB -0.614 18.464 19.000 0.130 0.000 1.136 247 A HN 0.553 nan 8.150 nan 0.000 0.493 248 G N -0.474 108.417 108.800 0.151 0.000 2.664 248 G HA2 0.453 4.395 3.960 -0.030 0.000 0.242 248 G HA3 0.453 4.395 3.960 -0.030 0.000 0.242 248 G C -0.476 174.572 174.900 0.247 0.000 1.225 248 G CA 0.524 45.747 45.100 0.205 0.000 0.849 248 G HN 1.144 nan 8.290 nan 0.000 0.581 249 I N -0.596 120.179 120.570 0.341 0.000 2.785 249 I HA 0.618 4.770 4.170 -0.030 0.000 0.293 249 I C -0.984 175.273 176.117 0.233 0.000 1.446 249 I CA -0.780 60.706 61.300 0.311 0.000 1.028 249 I CB 1.849 39.964 38.000 0.192 0.000 1.349 249 I HN 0.914 nan 8.210 nan 0.000 0.438 250 A N 5.829 128.703 122.820 0.091 0.000 2.574 250 A HA 0.781 5.084 4.320 -0.030 0.000 0.297 250 A C -1.906 175.577 177.584 -0.167 0.000 1.062 250 A CA -0.521 51.389 52.037 -0.213 0.000 0.686 250 A CB 1.882 20.339 19.000 -0.905 0.000 1.285 250 A HN 0.436 nan 8.150 nan 0.000 0.403 251 V N 1.767 121.574 119.914 -0.177 0.000 2.532 251 V HA 0.571 4.673 4.120 -0.030 0.000 0.295 251 V C 0.896 176.898 176.094 -0.153 0.000 1.041 251 V CA -0.027 62.175 62.300 -0.162 0.000 0.926 251 V CB 1.749 33.495 31.823 -0.128 0.000 0.992 251 V HN 1.132 nan 8.190 nan 0.000 0.457 252 T N 2.938 117.421 114.554 -0.119 0.000 2.900 252 T HA 0.165 4.498 4.350 -0.030 0.000 0.307 252 T C -1.244 173.408 174.700 -0.080 0.000 1.065 252 T CA -1.179 60.850 62.100 -0.119 0.000 1.105 252 T CB 0.917 69.736 68.868 -0.083 0.000 0.979 252 T HN 0.584 nan 8.240 nan 0.000 0.544 253 P HA -0.152 nan 4.420 nan 0.000 0.218 253 P C 0.767 178.052 177.300 -0.025 0.000 1.146 253 P CA 1.365 64.441 63.100 -0.040 0.000 0.813 253 P CB -0.070 31.613 31.700 -0.029 0.000 0.778 254 D N -1.564 118.820 120.400 -0.027 0.000 2.340 254 D HA 0.091 4.713 4.640 -0.030 0.000 0.220 254 D C 1.492 177.785 176.300 -0.011 0.000 1.039 254 D CA 0.478 54.468 54.000 -0.016 0.000 0.866 254 D CB -1.135 39.655 40.800 -0.017 0.000 0.913 254 D HN 0.231 nan 8.370 nan 0.000 0.523 255 G N 0.710 109.499 108.800 -0.018 0.000 2.175 255 G HA2 -0.426 3.517 3.960 -0.030 0.000 0.265 255 G HA3 -0.426 3.517 3.960 -0.030 0.000 0.265 255 G C 1.075 175.966 174.900 -0.014 0.000 0.979 255 G CA 0.788 45.882 45.100 -0.010 0.000 0.663 255 G HN 0.484 nan 8.290 nan 0.000 0.533 256 K N -0.500 119.889 120.400 -0.018 0.000 2.262 256 K HA 0.113 4.416 4.320 -0.030 0.000 0.200 256 K C 1.078 177.663 176.600 -0.024 0.000 1.049 256 K CA 0.761 57.040 56.287 -0.014 0.000 0.979 256 K CB 0.205 32.701 32.500 -0.008 0.000 0.773 256 K HN 0.362 nan 8.250 nan 0.000 0.474 257 K N 0.833 121.220 120.400 -0.021 0.000 2.385 257 K HA 0.437 4.739 4.320 -0.030 0.000 0.248 257 K C -1.217 175.369 176.600 -0.024 0.000 0.955 257 K CA -0.730 55.559 56.287 0.003 0.000 0.816 257 K CB 3.048 35.621 32.500 0.122 0.000 1.250 257 K HN -0.274 nan 8.250 nan 0.000 0.434 258 V N 2.694 122.574 119.914 -0.056 0.000 2.487 258 V HA 0.324 4.426 4.120 -0.030 0.000 0.298 258 V C -1.422 174.703 176.094 0.053 0.000 1.028 258 V CA -0.823 61.420 62.300 -0.094 0.000 0.860 258 V CB 0.987 32.619 31.823 -0.319 0.000 0.991 258 V HN 0.585 nan 8.190 nan 0.000 0.427 259 Y N 3.356 123.640 120.300 -0.027 0.000 2.341 259 Y HA 0.676 5.209 4.550 -0.029 0.000 0.337 259 Y C 0.010 176.008 175.900 0.163 0.000 1.014 259 Y CA -0.754 57.405 58.100 0.098 0.000 1.111 259 Y CB 2.105 40.703 38.460 0.231 0.000 1.194 259 Y HN 0.348 nan 8.280 nan 0.000 0.462 260 V N 3.471 123.475 119.914 0.150 0.000 2.525 260 V HA 0.662 4.765 4.120 -0.030 0.000 0.299 260 V C -0.410 175.714 176.094 0.051 0.000 1.034 260 V CA -1.196 61.175 62.300 0.119 0.000 0.863 260 V CB 1.581 33.439 31.823 0.058 0.000 0.999 260 V HN 0.868 nan 8.190 nan 0.000 0.423 261 A N 6.280 129.115 122.820 0.025 0.000 2.309 261 A HA 0.749 5.051 4.320 -0.030 0.000 0.290 261 A C -0.388 177.139 177.584 -0.096 0.000 1.206 261 A CA -0.265 51.731 52.037 -0.069 0.000 0.850 261 A CB 0.117 19.029 19.000 -0.147 0.000 1.118 261 A HN 0.836 nan 8.150 nan 0.000 0.523 262 L N 4.044 125.210 121.223 -0.095 0.000 2.314 262 L HA 0.151 4.473 4.340 -0.030 0.000 0.275 262 L C 1.633 178.425 176.870 -0.131 0.000 1.068 262 L CA -0.234 54.560 54.840 -0.076 0.000 0.894 262 L CB 0.946 42.995 42.059 -0.017 0.000 1.275 262 L HN 1.013 nan 8.230 nan 0.000 0.432 263 S N 2.638 118.179 115.700 -0.265 0.000 2.374 263 S HA -0.210 4.242 4.470 -0.030 0.000 0.227 263 S C 0.838 175.351 174.600 -0.145 0.000 1.037 263 S CA 0.726 58.693 58.200 -0.388 0.000 1.024 263 S CB -0.289 62.444 63.200 -0.779 0.000 0.861 263 S HN 0.427 nan 8.310 nan 0.000 0.456 267 T N -3.282 111.228 114.554 -0.073 0.000 2.812 267 T HA 0.802 5.134 4.350 -0.030 0.000 0.294 267 T C -1.012 173.651 174.700 -0.062 0.000 1.159 267 T CA -0.686 61.377 62.100 -0.060 0.000 1.008 267 T CB 2.312 71.151 68.868 -0.048 0.000 1.289 267 T HN -0.210 nan 8.240 nan 0.000 0.514 268 V N 1.240 121.119 119.914 -0.058 0.000 2.577 268 V HA 0.627 4.729 4.120 -0.030 0.000 0.303 268 V C -0.226 175.800 176.094 -0.113 0.000 1.042 268 V CA -0.745 61.521 62.300 -0.057 0.000 0.872 268 V CB 1.946 33.770 31.823 0.002 0.000 0.998 268 V HN 1.078 nan 8.190 nan 0.000 0.423 269 S N 3.120 118.747 115.700 -0.122 0.000 2.508 269 S HA 0.679 5.131 4.470 -0.030 0.000 0.284 269 S C -0.335 174.092 174.600 -0.289 0.000 1.192 269 S CA -0.469 57.634 58.200 -0.161 0.000 1.070 269 S CB 1.678 64.824 63.200 -0.090 0.000 1.004 269 S HN 0.486 nan 8.310 nan 0.000 0.493 270 V N 4.986 124.696 119.914 -0.340 0.000 2.417 270 V HA 0.505 4.608 4.120 -0.030 0.000 0.291 270 V C -0.309 175.651 176.094 -0.223 0.000 1.024 270 V CA -0.520 61.512 62.300 -0.448 0.000 0.861 270 V CB 1.154 32.664 31.823 -0.522 0.000 0.985 270 V HN 0.748 nan 8.190 nan 0.000 0.436 271 I N 3.251 123.718 120.570 -0.173 0.000 2.474 271 I HA 0.388 4.540 4.170 -0.030 0.000 0.294 271 I C -0.416 175.653 176.117 -0.080 0.000 1.005 271 I CA -0.550 60.690 61.300 -0.100 0.000 1.113 271 I CB 2.040 39.994 38.000 -0.076 0.000 1.289 271 I HN 0.516 nan 8.210 nan 0.000 0.436 272 D N 4.071 124.442 120.400 -0.049 0.000 2.339 272 D HA 0.053 4.675 4.640 -0.030 0.000 0.241 272 D C 1.251 177.545 176.300 -0.010 0.000 1.183 272 D CA -0.124 53.858 54.000 -0.029 0.000 0.859 272 D CB 1.409 42.198 40.800 -0.018 0.000 1.067 272 D HN 0.704 nan 8.370 nan 0.000 0.484 273 T N 1.157 115.703 114.554 -0.014 0.000 3.007 273 T HA -0.026 4.306 4.350 -0.030 0.000 0.270 273 T C 1.658 176.394 174.700 0.061 0.000 1.107 273 T CA 0.820 62.943 62.100 0.038 0.000 1.118 273 T CB 0.104 68.993 68.868 0.034 0.000 0.889 273 T HN 0.292 nan 8.240 nan 0.000 0.506 274 A N 2.166 125.005 122.820 0.031 0.000 1.898 274 A HA 0.082 4.384 4.320 -0.030 0.000 0.214 274 A C 2.544 180.144 177.584 0.026 0.000 1.183 274 A CA 1.639 53.693 52.037 0.028 0.000 0.622 274 A CB -0.877 18.132 19.000 0.015 0.000 0.824 274 A HN 0.679 nan 8.150 nan 0.000 0.444 275 T N -4.219 110.347 114.554 0.020 0.000 3.092 275 T HA 0.184 4.516 4.350 -0.030 0.000 0.258 275 T C 0.288 175.003 174.700 0.024 0.000 1.031 275 T CA 0.370 62.481 62.100 0.018 0.000 0.925 275 T CB -0.869 68.004 68.868 0.008 0.000 1.036 275 T HN 0.546 nan 8.240 nan 0.000 0.544 276 N N 2.151 120.874 118.700 0.038 0.000 2.716 276 N HA -0.164 4.558 4.740 -0.030 0.000 0.250 276 N C -0.420 175.107 175.510 0.028 0.000 1.033 276 N CA 0.809 53.888 53.050 0.049 0.000 0.727 276 N CB -1.084 37.438 38.487 0.058 0.000 0.950 276 N HN 0.854 nan 8.380 nan 0.000 0.541 277 T N -2.454 112.106 114.554 0.011 0.000 2.907 277 T HA 0.645 4.977 4.350 -0.030 0.000 0.292 277 T C 0.064 174.753 174.700 -0.018 0.000 1.043 277 T CA -0.838 61.261 62.100 -0.001 0.000 1.003 277 T CB 1.979 70.844 68.868 -0.004 0.000 1.084 277 T HN 0.121 nan 8.240 nan 0.000 0.483 278 I N 3.124 123.681 120.570 -0.023 0.000 2.379 278 I HA 0.191 4.343 4.170 -0.030 0.000 0.290 278 I C 1.559 177.648 176.117 -0.047 0.000 1.063 278 I CA -0.420 60.854 61.300 -0.044 0.000 1.351 278 I CB 1.319 39.295 38.000 -0.040 0.000 1.410 278 I HN 1.012 nan 8.210 nan 0.000 0.505 279 T N 1.974 116.490 114.554 -0.064 0.000 3.040 279 T HA 0.579 4.911 4.350 -0.030 0.000 0.250 279 T C 0.319 174.978 174.700 -0.067 0.000 1.058 279 T CA -0.091 61.975 62.100 -0.057 0.000 0.988 279 T CB 0.409 69.246 68.868 -0.052 0.000 0.993 279 T HN 0.690 nan 8.240 nan 0.000 0.519 280 A N -0.116 122.650 122.820 -0.090 0.000 2.581 280 A HA 0.641 4.943 4.320 -0.030 0.000 0.294 280 A C -0.669 176.846 177.584 -0.115 0.000 1.035 280 A CA -0.764 51.217 52.037 -0.094 0.000 0.684 280 A CB 0.878 19.819 19.000 -0.098 0.000 1.282 280 A HN 0.176 nan 8.150 nan 0.000 0.417 284 V N -0.532 119.352 119.914 -0.051 0.000 5.412 284 V HA 1.032 5.134 4.120 -0.030 0.000 0.289 284 V C 1.000 177.061 176.094 -0.054 0.000 1.523 284 V CA -0.177 62.093 62.300 -0.050 0.000 0.771 284 V CB 0.110 31.902 31.823 -0.051 0.000 1.379 284 V HN 1.889 nan 8.190 nan 0.000 0.431 285 G N -0.407 108.361 108.800 -0.053 0.000 2.563 285 G HA2 0.470 4.412 3.960 -0.030 0.000 0.283 285 G HA3 0.470 4.412 3.960 -0.030 0.000 0.283 285 G C -0.594 174.270 174.900 -0.060 0.000 1.309 285 G CA -0.888 44.182 45.100 -0.050 0.000 1.022 285 G HN 0.727 nan 8.290 nan 0.000 0.501 286 K N 1.081 121.448 120.400 -0.055 0.000 2.276 286 K HA 0.158 4.460 4.320 -0.030 0.000 0.283 286 K C -0.092 176.474 176.600 -0.056 0.000 1.044 286 K CA -0.290 55.957 56.287 -0.065 0.000 0.944 286 K CB 0.531 32.997 32.500 -0.057 0.000 1.012 286 K HN 0.562 nan 8.250 nan 0.000 0.472 287 N N 1.960 120.608 118.700 -0.087 0.000 2.708 287 N HA -0.111 4.611 4.740 -0.030 0.000 0.255 287 N C -2.609 172.837 175.510 -0.107 0.000 1.046 287 N CA 0.085 53.083 53.050 -0.087 0.000 0.715 287 N CB -0.743 37.766 38.487 0.037 0.000 0.895 287 N HN 0.444 nan 8.380 nan 0.000 0.545 288 P HA 0.209 nan 4.420 nan 0.000 0.276 288 P C -0.986 176.082 177.300 -0.387 0.000 1.230 288 P CA 0.442 63.438 63.100 -0.173 0.000 0.776 288 P CB 0.385 31.991 31.700 -0.158 0.000 0.888 289 Y N 0.933 121.179 120.300 -0.089 0.000 2.421 289 Y HA 0.574 5.107 4.550 -0.028 0.000 0.339 289 Y C -0.076 175.726 175.900 -0.164 0.000 0.996 289 Y CA -0.820 57.227 58.100 -0.089 0.000 1.046 289 Y CB 2.303 40.729 38.460 -0.057 0.000 1.226 289 Y HN 0.445 nan 8.280 nan 0.000 0.445 290 A N 2.434 125.204 122.820 -0.083 0.000 2.651 290 A HA 0.685 4.987 4.320 -0.030 0.000 0.290 290 A C -1.066 176.513 177.584 -0.008 0.000 1.185 290 A CA -0.513 51.288 52.037 -0.393 0.000 0.746 290 A CB 0.528 18.732 19.000 -1.327 0.000 1.213 290 A HN 0.508 nan 8.150 nan 0.000 0.429 291 S N 0.631 116.442 115.700 0.184 0.000 2.593 291 S HA 0.853 5.305 4.470 -0.030 0.000 0.297 291 S C 0.911 175.733 174.600 0.371 0.000 1.112 291 S CA 0.500 58.873 58.200 0.288 0.000 1.043 291 S CB 1.485 64.793 63.200 0.180 0.000 1.054 291 S HN 2.338 nan 8.310 nan 0.000 0.516 292 G N 2.136 111.110 108.800 0.290 0.000 2.569 292 G HA2 -0.205 3.737 3.960 -0.030 0.000 0.259 292 G HA3 -0.205 3.737 3.960 -0.030 0.000 0.259 292 G C -0.808 174.182 174.900 0.149 0.000 1.263 292 G CA -0.451 44.769 45.100 0.200 0.000 0.928 292 G HN 0.623 nan 8.290 nan 0.000 0.572 293 Q N 1.149 121.006 119.800 0.096 0.000 2.815 293 Q HA 0.291 4.614 4.340 -0.030 0.000 0.235 293 Q C 0.870 176.916 176.000 0.078 0.000 1.354 293 Q CA 0.483 56.292 55.803 0.010 0.000 0.953 293 Q CB -0.701 28.059 28.738 0.037 0.000 1.613 293 Q HN 0.706 nan 8.270 nan 0.000 0.572 294 F N -1.049 118.955 119.950 0.090 0.000 2.641 294 F HA 0.446 4.955 4.527 -0.030 0.000 0.302 294 F C 0.069 175.965 175.800 0.159 0.000 1.098 294 F CA -0.603 57.475 58.000 0.130 0.000 1.318 294 F CB 0.324 39.408 39.000 0.140 0.000 1.035 294 F HN 0.019 nan 8.300 nan 0.000 0.551 295 I N 0.890 121.372 120.570 -0.147 0.000 2.608 295 I HA 0.817 4.969 4.170 -0.030 0.000 0.295 295 I C 0.128 176.238 176.117 -0.011 0.000 1.049 295 I CA -0.983 60.267 61.300 -0.084 0.000 1.063 295 I CB 1.929 39.729 38.000 -0.332 0.000 1.248 295 I HN 0.220 nan 8.210 nan 0.000 0.424 296 G N 2.548 111.398 108.800 0.083 0.000 2.387 296 G HA2 0.352 4.294 3.960 -0.030 0.000 0.294 296 G HA3 0.352 4.294 3.960 -0.030 0.000 0.294 296 G C -1.640 173.344 174.900 0.140 0.000 1.509 296 G CA -0.559 44.588 45.100 0.077 0.000 0.806 296 G HN 0.442 nan 8.290 nan 0.000 0.546 297 S N -0.182 115.577 115.700 0.099 0.000 2.565 297 S HA 0.630 5.082 4.470 -0.030 0.000 0.274 297 S C 0.500 175.183 174.600 0.137 0.000 1.309 297 S CA -0.442 57.834 58.200 0.127 0.000 1.043 297 S CB 0.805 64.048 63.200 0.073 0.000 0.939 297 S HN 0.877 nan 8.310 nan 0.000 0.504 298 I N 0.517 121.196 120.570 0.181 0.000 2.493 298 I HA 0.512 4.665 4.170 -0.030 0.000 0.298 298 I C -1.915 174.254 176.117 0.087 0.000 0.998 298 I CA -2.637 58.733 61.300 0.118 0.000 1.137 298 I CB 2.004 40.071 38.000 0.113 0.000 1.310 298 I HN 0.363 nan 8.210 nan 0.000 0.445 299 P HA -0.024 nan 4.420 nan 0.000 0.219 299 P C 0.324 177.638 177.300 0.022 0.000 1.150 299 P CA 0.850 63.969 63.100 0.032 0.000 0.814 299 P CB 0.323 32.033 31.700 0.017 0.000 0.787 300 V N 1.252 121.169 119.914 0.004 0.000 2.444 300 V HA 0.273 4.375 4.120 -0.030 0.000 0.294 300 V C -0.026 176.041 176.094 -0.046 0.000 1.022 300 V CA -0.744 61.544 62.300 -0.019 0.000 0.850 300 V CB 1.743 33.543 31.823 -0.039 0.000 0.992 300 V HN 0.008 nan 8.190 nan 0.000 0.426 301 Q N 6.174 125.950 119.800 -0.039 0.000 2.274 301 Q HA 0.392 4.714 4.340 -0.030 0.000 0.256 301 Q C -2.364 173.498 176.000 -0.229 0.000 0.927 301 Q CA -1.749 53.997 55.803 -0.094 0.000 0.939 301 Q CB 1.742 30.501 28.738 0.036 0.000 1.201 301 Q HN 0.493 nan 8.270 nan 0.000 0.426 302 P HA -0.045 nan 4.420 nan 0.000 0.267 302 P C -0.834 176.091 177.300 -0.625 0.000 1.200 302 P CA -0.112 62.678 63.100 -0.517 0.000 0.772 302 P CB 0.503 31.822 31.700 -0.635 0.000 0.855 303 V N 4.307 124.001 119.914 -0.367 0.000 2.377 303 V HA 0.004 4.107 4.120 -0.030 0.000 0.254 303 V C 0.221 176.200 176.094 -0.192 0.000 1.060 303 V CA 0.235 62.402 62.300 -0.221 0.000 1.068 303 V CB -1.944 29.812 31.823 -0.113 0.000 1.113 303 V HN 0.384 nan 8.190 nan 0.000 0.484 304 Y N 6.864 127.152 120.300 -0.021 0.000 2.299 304 Y HA 0.338 4.872 4.550 -0.028 0.000 0.326 304 Y C -1.368 174.514 175.900 -0.030 0.000 1.164 304 Y CA -2.416 55.667 58.100 -0.028 0.000 1.234 304 Y CB 1.048 39.504 38.460 -0.006 0.000 1.219 304 Y HN 0.422 nan 8.280 nan 0.000 0.497 305 P HA -0.001 nan 4.420 nan 0.000 0.274 305 P C -0.840 176.483 177.300 0.038 0.000 1.237 305 P CA -0.330 62.791 63.100 0.034 0.000 0.793 305 P CB 1.498 33.174 31.700 -0.041 0.000 0.977 306 S N 0.643 116.360 115.700 0.028 0.000 2.733 306 S HA 0.564 5.016 4.470 -0.030 0.000 0.307 306 S C -0.296 174.320 174.600 0.027 0.000 1.127 306 S CA -0.672 57.545 58.200 0.028 0.000 1.097 306 S CB -0.241 62.985 63.200 0.043 0.000 1.003 306 S HN 0.600 nan 8.310 nan 0.000 0.477 307 A N 3.805 126.630 122.820 0.007 0.000 2.488 307 A HA 0.585 4.887 4.320 -0.030 0.000 0.249 307 A C 0.016 177.636 177.584 0.061 0.000 1.083 307 A CA 0.103 52.155 52.037 0.024 0.000 0.768 307 A CB 0.146 19.136 19.000 -0.017 0.000 1.017 307 A HN 0.836 nan 8.150 nan 0.000 0.496 308 D N 0.261 120.739 120.400 0.130 0.000 2.722 308 D HA 0.559 5.181 4.640 -0.030 0.000 0.231 308 D C -1.030 175.441 176.300 0.285 0.000 1.218 308 D CA -0.163 53.907 54.000 0.117 0.000 0.753 308 D CB 0.849 41.687 40.800 0.062 0.000 1.471 308 D HN 0.738 nan 8.370 nan 0.000 0.455 309 F N -0.165 119.869 119.950 0.140 0.000 2.817 309 F HA 0.750 5.256 4.527 -0.035 0.000 0.317 309 F C -1.705 174.242 175.800 0.245 0.000 1.168 309 F CA -1.028 57.121 58.000 0.248 0.000 0.911 309 F CB 0.847 40.090 39.000 0.405 0.000 1.337 309 F HN 0.393 nan 8.300 nan 0.000 0.464 310 K N 0.477 121.198 120.400 0.536 0.000 2.495 310 K HA 0.879 5.182 4.320 -0.030 0.000 0.268 310 K C -1.554 175.315 176.600 0.449 0.000 1.008 310 K CA -0.565 55.916 56.287 0.323 0.000 0.882 310 K CB 2.204 34.795 32.500 0.152 0.000 1.443 310 K HN 1.058 nan 8.250 nan 0.000 0.447 311 S N -1.584 114.249 115.700 0.222 0.000 2.740 311 S HA 0.266 4.718 4.470 -0.030 0.000 0.300 311 S C 0.093 174.652 174.600 -0.068 0.000 1.147 311 S CA -0.736 57.469 58.200 0.009 0.000 0.871 311 S CB 0.887 64.034 63.200 -0.089 0.000 1.173 311 S HN 0.864 nan 8.310 nan 0.000 0.510 312 N N -0.588 118.012 118.700 -0.166 0.000 2.398 312 N HA 0.129 4.851 4.740 -0.030 0.000 0.188 312 N C -0.216 175.205 175.510 -0.149 0.000 1.122 312 N CA -0.236 52.732 53.050 -0.136 0.000 0.866 312 N CB -0.304 38.094 38.487 -0.149 0.000 0.970 312 N HN 0.522 nan 8.380 nan 0.000 0.462 313 I N 2.451 122.927 120.570 -0.156 0.000 2.581 313 I HA -0.051 4.101 4.170 -0.030 0.000 0.285 313 I C 1.405 177.424 176.117 -0.164 0.000 1.129 313 I CA -0.056 61.140 61.300 -0.174 0.000 1.397 313 I CB 1.067 38.992 38.000 -0.126 0.000 1.399 313 I HN 0.274 nan 8.210 nan 0.000 0.537 314 T N -0.387 114.033 114.554 -0.223 0.000 3.044 314 T HA -0.048 4.284 4.350 -0.030 0.000 0.237 314 T C 1.572 176.129 174.700 -0.239 0.000 1.001 314 T CA 0.516 62.502 62.100 -0.190 0.000 1.160 314 T CB -0.243 68.527 68.868 -0.163 0.000 0.889 314 T HN 0.547 nan 8.240 nan 0.000 0.442 315 S N 1.302 116.749 115.700 -0.422 0.000 2.595 315 S HA 0.347 4.799 4.470 -0.030 0.000 0.235 315 S C 2.012 176.389 174.600 -0.371 0.000 0.974 315 S CA 0.476 58.369 58.200 -0.511 0.000 0.942 315 S CB -0.796 61.749 63.200 -1.090 0.000 0.766 315 S HN 1.252 nan 8.310 nan 0.000 0.536 316 G N 0.571 109.206 108.800 -0.276 0.000 2.217 316 G HA2 -0.267 3.675 3.960 -0.030 0.000 0.246 316 G HA3 -0.267 3.675 3.960 -0.030 0.000 0.246 316 G C -0.068 174.828 174.900 -0.006 0.000 0.990 316 G CA 0.310 45.363 45.100 -0.078 0.000 0.627 316 G HN 0.866 nan 8.290 nan 0.000 0.522 317 Y N -1.492 118.758 120.300 -0.084 0.000 2.705 317 Y HA 0.885 5.415 4.550 -0.033 0.000 0.332 317 Y C -0.617 175.166 175.900 -0.195 0.000 1.157 317 Y CA -2.332 55.706 58.100 -0.104 0.000 1.091 317 Y CB 1.184 39.590 38.460 -0.089 0.000 1.301 317 Y HN 0.555 nan 8.280 nan 0.000 0.488 318 I N 0.712 121.328 120.570 0.078 0.000 2.841 318 I HA 0.477 4.629 4.170 -0.030 0.000 0.298 318 I C -1.733 174.409 176.117 0.043 0.000 1.304 318 I CA -1.101 60.136 61.300 -0.104 0.000 1.019 318 I CB 1.723 39.682 38.000 -0.069 0.000 1.282 318 I HN 0.656 nan 8.210 nan 0.000 0.432 319 F N 5.728 125.767 119.950 0.148 0.000 2.410 319 F HA 0.346 4.854 4.527 -0.032 0.000 0.334 319 F C 0.243 176.083 175.800 0.067 0.000 1.134 319 F CA -0.863 57.199 58.000 0.104 0.000 1.227 319 F CB 0.818 39.869 39.000 0.085 0.000 1.194 319 F HN 0.318 nan 8.300 nan 0.000 0.571 320 L N 2.210 123.600 121.223 0.279 0.000 2.525 320 L HA -0.008 4.314 4.340 -0.030 0.000 0.278 320 L C 0.877 177.818 176.870 0.118 0.000 1.218 320 L CA 0.727 55.664 54.840 0.162 0.000 0.878 320 L CB 0.221 42.349 42.059 0.114 0.000 1.127 320 L HN 0.772 nan 8.230 nan 0.000 0.492 321 S N 0.879 116.625 115.700 0.077 0.000 3.270 321 S HA -0.258 4.195 4.470 -0.030 0.000 0.293 321 S C 0.332 174.942 174.600 0.016 0.000 1.278 321 S CA 1.353 59.565 58.200 0.019 0.000 1.038 321 S CB -1.529 61.677 63.200 0.010 0.000 1.218 321 S HN 0.874 nan 8.310 nan 0.000 0.659 322 E N 2.589 122.824 120.200 0.057 0.000 2.167 322 E HA 0.278 4.611 4.350 -0.030 0.000 0.284 322 E C -2.085 174.504 176.600 -0.019 0.000 1.016 322 E CA -2.234 54.192 56.400 0.042 0.000 0.817 322 E CB 0.838 30.602 29.700 0.107 0.000 1.080 322 E HN 0.147 nan 8.360 nan 0.000 0.397 323 P HA -0.031 nan 4.420 nan 0.000 0.268 323 P C -0.716 176.502 177.300 -0.136 0.000 1.205 323 P CA -0.129 62.902 63.100 -0.114 0.000 0.771 323 P CB 0.947 32.579 31.700 -0.113 0.000 0.858 324 V N 3.590 123.393 119.914 -0.185 0.000 2.417 324 V HA 0.234 4.336 4.120 -0.030 0.000 0.291 324 V C 0.273 176.103 176.094 -0.439 0.000 1.024 324 V CA -0.441 61.668 62.300 -0.318 0.000 0.861 324 V CB 1.288 32.911 31.823 -0.333 0.000 0.985 324 V HN 0.500 nan 8.190 nan 0.000 0.436 325 Q N 4.231 123.772 119.800 -0.432 0.000 2.368 325 Q HA 0.507 4.829 4.340 -0.030 0.000 0.256 325 Q C -1.456 174.297 176.000 -0.412 0.000 0.980 325 Q CA 0.019 55.623 55.803 -0.331 0.000 0.887 325 Q CB 0.780 29.406 28.738 -0.186 0.000 1.221 325 Q HN 0.544 nan 8.270 nan 0.000 0.458 326 F N 1.895 121.736 119.950 -0.180 0.000 2.420 326 F HA 0.465 4.972 4.527 -0.033 0.000 0.342 326 F C 0.387 176.120 175.800 -0.110 0.000 1.113 326 F CA -0.548 57.345 58.000 -0.179 0.000 1.059 326 F CB 2.058 40.653 39.000 -0.674 0.000 1.128 326 F HN 0.288 nan 8.300 nan 0.000 0.475 327 T N 2.366 117.092 114.554 0.287 0.000 2.791 327 T HA 0.127 4.459 4.350 -0.030 0.000 0.288 327 T C -0.925 174.018 174.700 0.406 0.000 0.999 327 T CA -0.673 61.571 62.100 0.240 0.000 0.952 327 T CB 0.790 69.752 68.868 0.157 0.000 0.938 327 T HN 0.466 nan 8.240 nan 0.000 0.444 328 D N 2.730 123.354 120.400 0.374 0.000 2.425 328 D HA 0.129 4.751 4.640 -0.030 0.000 0.247 328 D C 0.381 176.873 176.300 0.320 0.000 1.147 328 D CA 0.018 54.279 54.000 0.434 0.000 0.879 328 D CB 0.559 41.572 40.800 0.354 0.000 1.179 328 D HN 0.416 nan 8.370 nan 0.000 0.456 329 L N 2.262 123.679 121.223 0.323 0.000 3.229 329 L HA 0.209 4.532 4.340 -0.030 0.000 0.286 329 L C 0.312 177.298 176.870 0.193 0.000 1.239 329 L CA -0.363 54.609 54.840 0.220 0.000 1.035 329 L CB 0.331 42.498 42.059 0.180 0.000 1.408 329 L HN 0.223 nan 8.230 nan 0.000 0.593 330 S N 0.736 116.578 115.700 0.237 0.000 2.579 330 S HA 0.268 4.720 4.470 -0.030 0.000 0.275 330 S C 0.128 174.816 174.600 0.148 0.000 1.345 330 S CA -0.042 58.265 58.200 0.178 0.000 1.031 330 S CB 1.013 64.325 63.200 0.187 0.000 0.892 330 S HN 0.177 nan 8.310 nan 0.000 0.529 331 K N 1.368 121.824 120.400 0.094 0.000 2.244 331 K HA 0.279 4.581 4.320 -0.030 0.000 0.260 331 K C -0.871 175.759 176.600 0.049 0.000 0.951 331 K CA -0.661 55.672 56.287 0.076 0.000 0.826 331 K CB 0.998 33.535 32.500 0.062 0.000 1.108 331 K HN 0.523 nan 8.250 nan 0.000 0.433 332 D N 0.550 120.977 120.400 0.045 0.000 2.723 332 D HA -0.183 4.439 4.640 -0.030 0.000 0.236 332 D C -0.868 175.409 176.300 -0.038 0.000 1.138 332 D CA 0.998 55.006 54.000 0.012 0.000 0.676 332 D CB -0.854 39.951 40.800 0.010 0.000 1.069 332 D HN 0.628 nan 8.370 nan 0.000 0.430 333 A N 0.002 122.787 122.820 -0.057 0.000 2.317 333 A HA 0.685 4.987 4.320 -0.030 0.000 0.327 333 A C 1.181 178.534 177.584 -0.386 0.000 1.178 333 A CA 0.265 52.149 52.037 -0.255 0.000 0.817 333 A CB 1.393 20.205 19.000 -0.313 0.000 1.189 333 A HN 0.180 nan 8.150 nan 0.000 0.489 334 T N -1.377 112.842 114.554 -0.559 0.000 2.975 334 T HA 0.296 4.629 4.350 -0.030 0.000 0.261 334 T C 0.238 174.455 174.700 -0.804 0.000 0.984 334 T CA 0.484 62.289 62.100 -0.491 0.000 0.911 334 T CB -0.125 68.625 68.868 -0.197 0.000 1.127 334 T HN 0.718 nan 8.240 nan 0.000 0.514 335 E N -0.200 119.381 120.200 -1.032 0.000 2.314 335 E HA 0.478 4.810 4.350 -0.030 0.000 0.272 335 E C -1.618 174.452 176.600 -0.883 0.000 0.884 335 E CA -1.060 54.914 56.400 -0.710 0.000 0.753 335 E CB 1.706 31.228 29.700 -0.296 0.000 1.213 335 E HN 0.338 nan 8.360 nan 0.000 0.432 336 W N 2.865 124.150 121.300 -0.024 0.000 2.844 336 W HA 0.484 5.125 4.660 -0.032 0.000 0.340 336 W C -0.557 175.907 176.519 -0.091 0.000 1.093 336 W CA -0.867 56.433 57.345 -0.074 0.000 1.212 336 W CB 2.186 31.675 29.460 0.049 0.000 1.422 336 W HN 0.434 nan 8.180 nan 0.000 0.515 337 K N 2.134 122.510 120.400 -0.039 0.000 2.716 337 K HA 0.269 4.571 4.320 -0.030 0.000 0.249 337 K C -1.830 174.604 176.600 -0.278 0.000 1.004 337 K CA -0.192 56.038 56.287 -0.096 0.000 0.968 337 K CB 0.448 32.873 32.500 -0.125 0.000 1.214 337 K HN 0.315 nan 8.250 nan 0.000 0.476 338 W N 2.533 123.644 121.300 -0.315 0.000 2.390 338 W HA 0.328 4.966 4.660 -0.035 0.000 0.312 338 W C -0.243 175.793 176.519 -0.805 0.000 1.123 338 W CA -0.254 56.723 57.345 -0.613 0.000 1.202 338 W CB 1.406 30.366 29.460 -0.833 0.000 1.251 338 W HN 0.500 nan 8.180 nan 0.000 0.511 339 D N 2.545 122.648 120.400 -0.496 0.000 2.440 339 D HA 0.273 4.895 4.640 -0.030 0.000 0.239 339 D C -0.083 175.982 176.300 -0.391 0.000 1.084 339 D CA -0.528 53.219 54.000 -0.421 0.000 0.843 339 D CB 0.623 41.305 40.800 -0.196 0.000 1.097 339 D HN 0.268 nan 8.370 nan 0.000 0.531 340 F N 2.235 122.114 119.950 -0.118 0.000 2.780 340 F HA 0.210 4.715 4.527 -0.037 0.000 0.299 340 F C 2.190 178.086 175.800 0.161 0.000 1.146 340 F CA 0.219 58.163 58.000 -0.094 0.000 1.428 340 F CB 0.445 39.132 39.000 -0.521 0.000 1.115 340 F HN 0.663 nan 8.300 nan 0.000 0.583 341 G N 1.101 110.058 108.800 0.261 0.000 2.143 341 G HA2 -0.317 3.625 3.960 -0.030 0.000 0.249 341 G HA3 -0.317 3.625 3.960 -0.030 0.000 0.249 341 G C 0.298 175.487 174.900 0.481 0.000 0.981 341 G CA 0.583 45.891 45.100 0.347 0.000 0.665 341 G HN 0.503 nan 8.290 nan 0.000 0.528 342 D N -1.413 119.207 120.400 0.367 0.000 2.563 342 D HA 0.429 5.051 4.640 -0.030 0.000 0.237 342 D C 1.552 177.978 176.300 0.211 0.000 1.282 342 D CA 0.541 54.755 54.000 0.357 0.000 0.816 342 D CB -0.312 40.628 40.800 0.233 0.000 1.066 342 D HN 1.478 nan 8.370 nan 0.000 0.501 343 G N 0.409 109.300 108.800 0.152 0.000 2.194 343 G HA2 -0.247 3.695 3.960 -0.030 0.000 0.236 343 G HA3 -0.247 3.695 3.960 -0.030 0.000 0.236 343 G C 0.364 175.303 174.900 0.066 0.000 0.987 343 G CA 0.306 45.464 45.100 0.096 0.000 0.635 343 G HN 0.894 nan 8.290 nan 0.000 0.520 344 S N -0.296 115.449 115.700 0.075 0.000 2.681 344 S HA 0.921 5.373 4.470 -0.030 0.000 0.299 344 S C 0.042 174.634 174.600 -0.014 0.000 1.113 344 S CA 0.676 58.916 58.200 0.068 0.000 1.013 344 S CB 2.609 65.887 63.200 0.131 0.000 1.076 344 S HN 1.865 nan 8.310 nan 0.000 0.534 345 S N 0.087 115.759 115.700 -0.046 0.000 2.776 345 S HA 0.873 5.325 4.470 -0.030 0.000 0.292 345 S C -0.691 173.836 174.600 -0.122 0.000 1.187 345 S CA -0.667 57.376 58.200 -0.262 0.000 0.834 345 S CB 1.201 64.293 63.200 -0.179 0.000 1.199 345 S HN 1.340 nan 8.310 nan 0.000 0.514 346 S N -1.078 114.530 115.700 -0.154 0.000 2.565 346 S HA 0.563 5.015 4.470 -0.030 0.000 0.269 346 S C -1.259 173.404 174.600 0.105 0.000 1.153 346 S CA -0.732 57.477 58.200 0.015 0.000 0.835 346 S CB 1.604 64.832 63.200 0.047 0.000 1.122 346 S HN 0.750 nan 8.310 nan 0.000 0.462 347 K N 0.991 121.468 120.400 0.129 0.000 2.402 347 K HA 0.258 4.560 4.320 -0.030 0.000 0.204 347 K C -0.219 176.524 176.600 0.239 0.000 1.056 347 K CA -0.160 56.243 56.287 0.194 0.000 1.069 347 K CB 0.550 33.127 32.500 0.128 0.000 0.888 347 K HN 0.389 nan 8.250 nan 0.000 0.546 348 K N 1.331 121.814 120.400 0.138 0.000 2.202 348 K HA 0.061 4.363 4.320 -0.030 0.000 0.264 348 K C 0.866 177.424 176.600 -0.070 0.000 1.010 348 K CA -0.094 56.194 56.287 0.001 0.000 0.940 348 K CB 1.082 33.541 32.500 -0.068 0.000 0.983 348 K HN 0.016 nan 8.250 nan 0.000 0.475 349 Q N 1.414 120.935 119.800 -0.465 0.000 2.050 349 Q HA -0.133 4.189 4.340 -0.030 0.000 0.202 349 Q C -0.176 175.650 176.000 -0.290 0.000 0.980 349 Q CA 1.333 56.574 55.803 -0.937 0.000 0.840 349 Q CB 0.302 28.257 28.738 -1.306 0.000 0.898 349 Q HN 0.459 nan 8.270 nan 0.000 0.424 350 N N 1.770 120.318 118.700 -0.253 0.000 2.904 350 N HA 0.298 5.020 4.740 -0.030 0.000 0.257 350 N C -2.636 172.732 175.510 -0.236 0.000 1.363 350 N CA -0.970 51.972 53.050 -0.180 0.000 0.856 350 N CB 1.573 39.995 38.487 -0.108 0.000 1.166 350 N HN 0.297 nan 8.380 nan 0.000 0.499 351 P HA 0.204 nan 4.420 nan 0.000 0.276 351 P C -0.214 176.998 177.300 -0.147 0.000 1.252 351 P CA -0.026 62.903 63.100 -0.285 0.000 0.802 351 P CB 1.372 32.839 31.700 -0.388 0.000 1.035 352 T N 0.536 115.028 114.554 -0.103 0.000 2.863 352 T HA 0.462 4.794 4.350 -0.030 0.000 0.285 352 T C -1.142 173.470 174.700 -0.147 0.000 1.009 352 T CA -0.050 61.985 62.100 -0.108 0.000 0.989 352 T CB 0.478 69.276 68.868 -0.117 0.000 1.004 352 T HN 0.549 nan 8.240 nan 0.000 0.455 353 H N 0.732 119.587 119.070 -0.358 0.000 2.996 353 H HA 0.622 5.159 4.556 -0.033 0.000 0.368 353 H C -0.896 174.174 175.328 -0.431 0.000 1.185 353 H CA -0.474 55.221 56.048 -0.587 0.000 1.160 353 H CB 1.724 30.712 29.762 -1.291 0.000 1.820 353 H HN 0.661 nan 8.280 nan 0.000 0.547 354 T N 1.738 115.635 114.554 -1.096 0.000 2.879 354 T HA 0.442 4.774 4.350 -0.030 0.000 0.290 354 T C -1.178 172.967 174.700 -0.925 0.000 0.993 354 T CA -0.751 60.940 62.100 -0.681 0.000 0.975 354 T CB 0.475 69.125 68.868 -0.364 0.000 0.981 354 T HN 0.346 nan 8.240 nan 0.000 0.439 355 Y N 1.821 121.851 120.300 -0.450 0.000 2.299 355 Y HA 0.404 4.938 4.550 -0.027 0.000 0.326 355 Y C 1.880 177.685 175.900 -0.158 0.000 1.164 355 Y CA -0.546 57.363 58.100 -0.318 0.000 1.234 355 Y CB 1.569 39.864 38.460 -0.275 0.000 1.219 355 Y HN 0.891 nan 8.280 nan 0.000 0.497 356 S N -0.352 115.366 115.700 0.031 0.000 2.548 356 S HA 0.243 4.695 4.470 -0.030 0.000 0.215 356 S C -0.006 174.659 174.600 0.108 0.000 0.976 356 S CA -0.130 58.097 58.200 0.046 0.000 0.908 356 S CB -0.031 63.182 63.200 0.022 0.000 0.781 356 S HN 0.727 nan 8.310 nan 0.000 0.519 357 E N 1.529 121.843 120.200 0.190 0.000 2.366 357 E HA 0.320 4.652 4.350 -0.030 0.000 0.278 357 E C -0.988 175.778 176.600 0.278 0.000 0.923 357 E CA -0.695 55.830 56.400 0.209 0.000 0.761 357 E CB 2.087 31.918 29.700 0.218 0.000 1.231 357 E HN 0.370 nan 8.360 nan 0.000 0.443 358 T N -0.644 114.021 114.554 0.186 0.000 2.856 358 T HA 0.594 4.926 4.350 -0.030 0.000 0.306 358 T C 0.626 175.408 174.700 0.137 0.000 1.062 358 T CA 0.219 62.417 62.100 0.163 0.000 1.083 358 T CB 1.116 70.039 68.868 0.092 0.000 0.984 358 T HN 0.768 nan 8.240 nan 0.000 0.542 359 G N 0.220 109.057 108.800 0.062 0.000 2.369 359 G HA2 0.316 4.259 3.960 -0.030 0.000 0.293 359 G HA3 0.316 4.259 3.960 -0.030 0.000 0.293 359 G C -1.669 173.075 174.900 -0.259 0.000 1.301 359 G CA -0.671 44.328 45.100 -0.169 0.000 0.913 359 G HN 1.096 nan 8.290 nan 0.000 0.540 360 I N 0.728 121.062 120.570 -0.394 0.000 2.330 360 I HA 0.705 4.857 4.170 -0.030 0.000 0.289 360 I C -1.060 174.832 176.117 -0.376 0.000 1.001 360 I CA -1.057 60.099 61.300 -0.240 0.000 1.193 360 I CB 0.505 38.437 38.000 -0.114 0.000 1.345 360 I HN 0.487 nan 8.210 nan 0.000 0.461 361 Y N 4.101 124.400 120.300 -0.002 0.000 2.446 361 Y HA 0.447 5.012 4.550 0.026 0.000 0.338 361 Y C 0.389 176.363 175.900 0.125 0.000 1.055 361 Y CA -0.815 57.330 58.100 0.075 0.000 1.101 361 Y CB 2.043 40.564 38.460 0.103 0.000 1.221 361 Y HN 0.339 nan 8.280 nan 0.000 0.460 362 T N 2.975 117.706 114.554 0.295 0.000 2.743 362 T HA 0.419 4.752 4.350 -0.030 0.000 0.292 362 T C -0.597 174.259 174.700 0.261 0.000 0.972 362 T CA -0.573 61.664 62.100 0.229 0.000 0.967 362 T CB 0.295 69.250 68.868 0.145 0.000 0.926 362 T HN 0.299 nan 8.240 nan 0.000 0.459 363 V N 5.156 125.246 119.914 0.293 0.000 2.350 363 V HA 0.475 4.577 4.120 -0.030 0.000 0.276 363 V C 0.393 176.587 176.094 0.168 0.000 1.028 363 V CA -0.774 61.678 62.300 0.254 0.000 0.860 363 V CB 0.945 32.990 31.823 0.370 0.000 0.990 363 V HN 0.698 nan 8.190 nan 0.000 0.453 364 R N 4.609 125.108 120.500 -0.001 0.000 2.514 364 R HA 0.710 5.033 4.340 -0.030 0.000 0.301 364 R C -1.597 174.514 176.300 -0.315 0.000 0.962 364 R CA -0.780 55.280 56.100 -0.067 0.000 0.882 364 R CB 1.633 31.896 30.300 -0.063 0.000 1.143 364 R HN 0.575 nan 8.270 nan 0.000 0.452 365 L N 3.237 124.235 121.223 -0.375 0.000 2.313 365 L HA 0.489 4.812 4.340 -0.030 0.000 0.283 365 L C -1.306 175.322 176.870 -0.404 0.000 1.013 365 L CA 0.151 54.540 54.840 -0.752 0.000 0.816 365 L CB 2.234 43.649 42.059 -1.074 0.000 1.236 365 L HN 0.657 nan 8.230 nan 0.000 0.419 366 T N 5.411 119.725 114.554 -0.401 0.000 2.791 366 T HA 0.594 4.927 4.350 -0.030 0.000 0.288 366 T C -0.427 174.111 174.700 -0.270 0.000 0.999 366 T CA -0.406 61.539 62.100 -0.257 0.000 0.952 366 T CB 1.087 69.835 68.868 -0.200 0.000 0.938 366 T HN 0.568 nan 8.240 nan 0.000 0.444 367 V N 1.106 120.875 119.914 -0.242 0.000 2.850 367 V HA 1.015 5.118 4.120 -0.030 0.000 0.315 367 V C -0.081 175.858 176.094 -0.258 0.000 1.064 367 V CA -0.767 61.346 62.300 -0.312 0.000 0.979 367 V CB 1.798 33.453 31.823 -0.280 0.000 1.039 367 V HN 0.850 nan 8.190 nan 0.000 0.452 368 S N 2.055 117.563 115.700 -0.321 0.000 2.596 368 S HA 0.795 5.247 4.470 -0.030 0.000 0.270 368 S C -1.184 173.280 174.600 -0.226 0.000 1.155 368 S CA -0.244 57.826 58.200 -0.217 0.000 0.827 368 S CB 2.078 65.173 63.200 -0.176 0.000 1.130 368 S HN 1.776 nan 8.310 nan 0.000 0.467 369 N N -0.209 118.412 118.700 -0.131 0.000 2.972 369 N HA 0.350 5.072 4.740 -0.030 0.000 0.262 369 N C 0.723 176.193 175.510 -0.068 0.000 1.478 369 N CA -0.134 52.849 53.050 -0.112 0.000 0.841 369 N CB 0.511 38.944 38.487 -0.090 0.000 1.512 369 N HN 0.671 nan 8.380 nan 0.000 0.548 370 S N -0.532 115.130 115.700 -0.063 0.000 2.441 370 S HA -0.235 4.218 4.470 -0.030 0.000 0.242 370 S C 0.671 175.248 174.600 -0.039 0.000 1.018 370 S CA 1.625 59.795 58.200 -0.050 0.000 0.988 370 S CB -0.960 62.209 63.200 -0.052 0.000 0.778 370 S HN 0.671 nan 8.310 nan 0.000 0.498 371 N N 0.699 119.380 118.700 -0.031 0.000 2.415 371 N HA 0.462 5.184 4.740 -0.030 0.000 0.174 371 N C 0.772 176.372 175.510 0.150 0.000 1.048 371 N CA 0.432 53.476 53.050 -0.011 0.000 0.895 371 N CB 0.635 39.033 38.487 -0.149 0.000 1.036 371 N HN 0.562 nan 8.380 nan 0.000 0.449 372 G N -1.218 107.670 108.800 0.147 0.000 2.364 372 G HA2 0.381 4.323 3.960 -0.030 0.000 0.286 372 G HA3 0.381 4.323 3.960 -0.030 0.000 0.286 372 G C -1.535 173.369 174.900 0.008 0.000 1.241 372 G CA -0.456 44.721 45.100 0.128 0.000 0.887 372 G HN -0.085 nan 8.290 nan 0.000 0.484 373 T N -0.173 114.341 114.554 -0.065 0.000 2.883 373 T HA 0.681 5.013 4.350 -0.030 0.000 0.301 373 T C -1.913 172.713 174.700 -0.123 0.000 1.158 373 T CA -0.261 61.779 62.100 -0.100 0.000 1.007 373 T CB 2.301 71.106 68.868 -0.104 0.000 1.186 373 T HN 0.726 nan 8.240 nan 0.000 0.499 374 D N -0.283 120.048 120.400 -0.114 0.000 2.655 374 D HA 0.641 5.263 4.640 -0.030 0.000 0.229 374 D C -1.337 174.904 176.300 -0.099 0.000 1.229 374 D CA -0.159 53.781 54.000 -0.101 0.000 0.807 374 D CB 2.158 42.914 40.800 -0.074 0.000 1.514 374 D HN 0.372 nan 8.370 nan 0.000 0.444 375 S N 0.836 116.488 115.700 -0.079 0.000 2.570 375 S HA 0.698 5.151 4.470 -0.030 0.000 0.286 375 S C -1.517 173.066 174.600 -0.028 0.000 1.099 375 S CA -0.593 57.564 58.200 -0.071 0.000 0.913 375 S CB 1.818 64.973 63.200 -0.075 0.000 1.085 375 S HN 0.454 nan 8.310 nan 0.000 0.480 376 Q N 2.165 121.971 119.800 0.010 0.000 2.331 376 Q HA 0.624 4.946 4.340 -0.030 0.000 0.272 376 Q C -1.740 174.364 176.000 0.173 0.000 1.062 376 Q CA -0.510 55.342 55.803 0.082 0.000 0.806 376 Q CB 0.905 29.728 28.738 0.142 0.000 1.312 376 Q HN 0.518 nan 8.270 nan 0.000 0.431 377 I N 1.343 121.990 120.570 0.128 0.000 2.750 377 I HA 0.728 4.880 4.170 -0.030 0.000 0.308 377 I C -0.530 175.702 176.117 0.192 0.000 1.016 377 I CA -0.592 60.810 61.300 0.170 0.000 1.098 377 I CB 1.878 39.931 38.000 0.089 0.000 1.279 377 I HN 0.692 nan 8.210 nan 0.000 0.454 378 S N 1.387 117.258 115.700 0.284 0.000 2.542 378 S HA 0.486 4.938 4.470 -0.030 0.000 0.276 378 S C -0.959 173.806 174.600 0.276 0.000 1.148 378 S CA -0.340 58.026 58.200 0.276 0.000 0.886 378 S CB 1.517 64.999 63.200 0.470 0.000 1.109 378 S HN 0.607 nan 8.310 nan 0.000 0.458 379 T N 3.043 117.718 114.554 0.200 0.000 2.767 379 T HA 0.568 4.900 4.350 -0.030 0.000 0.284 379 T C -0.762 174.054 174.700 0.192 0.000 0.973 379 T CA -0.365 61.842 62.100 0.178 0.000 0.996 379 T CB 1.092 70.026 68.868 0.110 0.000 0.927 379 T HN 0.408 nan 8.240 nan 0.000 0.456 380 V N 5.123 125.163 119.914 0.209 0.000 2.378 380 V HA 0.363 4.465 4.120 -0.030 0.000 0.288 380 V C -0.003 176.150 176.094 0.099 0.000 1.016 380 V CA -1.066 61.334 62.300 0.167 0.000 0.840 380 V CB 1.427 33.376 31.823 0.210 0.000 0.994 380 V HN 0.794 nan 8.190 nan 0.000 0.431 381 N N 3.674 122.424 118.700 0.084 0.000 2.439 381 N HA 0.364 5.086 4.740 -0.030 0.000 0.249 381 N C -0.802 174.759 175.510 0.085 0.000 1.003 381 N CA -0.171 52.927 53.050 0.080 0.000 0.942 381 N CB 2.221 40.772 38.487 0.106 0.000 1.115 381 N HN 0.387 nan 8.380 nan 0.000 0.505 382 V N 3.434 123.393 119.914 0.075 0.000 2.347 382 V HA 0.371 4.473 4.120 -0.030 0.000 0.280 382 V C 0.506 176.675 176.094 0.125 0.000 1.021 382 V CA -0.643 61.716 62.300 0.097 0.000 0.847 382 V CB 1.122 32.998 31.823 0.088 0.000 0.990 382 V HN 0.399 nan 8.190 nan 0.000 0.444 383 V N 3.393 123.406 119.914 0.165 0.000 3.141 383 V HA 0.696 4.798 4.120 -0.030 0.000 0.312 383 V C -0.566 175.658 176.094 0.216 0.000 1.157 383 V CA -1.100 61.284 62.300 0.140 0.000 1.041 383 V CB 2.153 34.010 31.823 0.057 0.000 1.071 383 V HN 0.568 nan 8.190 nan 0.000 0.441 384 L N 0.970 122.255 121.223 0.103 0.000 2.421 384 L HA 0.507 4.829 4.340 -0.030 0.000 0.263 384 L C 0.541 177.359 176.870 -0.087 0.000 1.122 384 L CA -0.714 54.139 54.840 0.022 0.000 0.804 384 L CB 0.957 43.004 42.059 -0.020 0.000 1.150 384 L HN 0.667 nan 8.230 nan 0.000 0.457 385 K N 0.974 121.159 120.400 -0.359 0.000 2.451 385 K HA 0.203 4.505 4.320 -0.030 0.000 0.280 385 K C 0.858 177.319 176.600 -0.232 0.000 1.020 385 K CA 0.853 56.802 56.287 -0.563 0.000 1.008 385 K CB 0.348 32.446 32.500 -0.671 0.000 0.917 385 K HN 0.885 nan 8.250 nan 0.000 0.478 386 G N 1.722 110.434 108.800 -0.147 0.000 2.217 386 G HA2 -0.265 3.677 3.960 -0.030 0.000 0.246 386 G HA3 -0.265 3.677 3.960 -0.030 0.000 0.246 386 G C 0.191 175.052 174.900 -0.064 0.000 0.990 386 G CA 0.061 45.110 45.100 -0.084 0.000 0.627 386 G HN 0.552 nan 8.290 nan 0.000 0.522 387 S N 1.826 117.487 115.700 -0.064 0.000 2.617 387 S HA 0.558 5.010 4.470 -0.030 0.000 0.269 387 S C -1.804 172.749 174.600 -0.078 0.000 1.292 387 S CA -0.654 57.513 58.200 -0.055 0.000 1.010 387 S CB 1.059 64.237 63.200 -0.037 0.000 0.944 387 S HN 0.286 nan 8.310 nan 0.000 0.536 388 P HA 0.085 nan 4.420 nan 0.000 0.265 388 P C -0.356 176.874 177.300 -0.117 0.000 1.187 388 P CA -0.012 63.046 63.100 -0.070 0.000 0.766 388 P CB 0.101 31.775 31.700 -0.043 0.000 0.820 389 T N 0.724 115.201 114.554 -0.129 0.000 2.928 389 T HA 0.577 4.909 4.350 -0.030 0.000 0.284 389 T C -1.999 172.678 174.700 -0.039 0.000 1.008 389 T CA -1.744 60.252 62.100 -0.173 0.000 1.057 389 T CB 0.289 69.047 68.868 -0.183 0.000 1.018 389 T HN 0.256 nan 8.240 nan 0.000 0.493 390 P HA 0.249 nan 4.420 nan 0.000 0.272 390 P C -0.082 177.249 177.300 0.052 0.000 1.240 390 P CA -0.478 62.651 63.100 0.047 0.000 0.791 390 P CB 0.489 32.239 31.700 0.082 0.000 0.978 391 S N 0.000 115.722 115.700 0.037 0.000 2.498 391 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 391 S CA 0.000 58.219 58.200 0.031 0.000 1.107 391 S CB 0.000 63.212 63.200 0.021 0.000 0.593 391 S HN 0.000 nan 8.310 nan 0.000 0.517