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 2gug_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVLCVLYDD PVDGYPKTYA RDDLPKIDHY PGGQTLPTPK AIDFTPGQLL DATA SEQUENCE GSVSGELGLR KYLESNGHTL VVTSDKDGPD SVFERELVDA DVVISQPFWP DATA SEQUENCE AYLTPERIAK AKNLKLALTA GIGSDHVDLQ SAIDRNVTVA EVTYCNSISV DATA SEQUENCE AEHVVMMILS LVRNYLPSHE WARKGGWNIA DCVSHAYDLE AMHVGTVAAG DATA SEQUENCE RIGLAVLRRL APFDVHLHYT DRHRLPESVE KELNLTWHAT REDMYPVCDV DATA SEQUENCE VTLNCPXXXX XXHMINDETL KLFKRGAYIV NTARGKLCDR DAVARALESG DATA SEQUENCE RLAGYAGDVW FPQPAPKDHP WRTMPYNGMT PHISGTTLTA QARYAAGTRE DATA SEQUENCE ILEXFFEGRP IRDEYLIVQG GALA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.694 177.584 0.183 0.000 1.274 1 A CA 0.000 52.197 52.037 0.267 0.000 0.836 1 A CB 0.000 19.227 19.000 0.379 0.000 0.831 2 K N 1.551 122.041 120.400 0.149 0.000 2.265 2 K HA 0.630 4.948 4.320 -0.004 0.000 0.267 2 K C -1.343 175.323 176.600 0.110 0.000 0.994 2 K CA -0.332 56.019 56.287 0.106 0.000 0.860 2 K CB 1.277 33.822 32.500 0.075 0.000 1.099 2 K HN 0.532 nan 8.250 nan 0.000 0.448 3 V N 5.662 125.637 119.914 0.101 0.000 2.417 3 V HA 0.328 4.446 4.120 -0.004 0.000 0.291 3 V C -0.664 175.481 176.094 0.085 0.000 1.024 3 V CA -1.026 61.332 62.300 0.096 0.000 0.861 3 V CB 1.294 33.187 31.823 0.116 0.000 0.985 3 V HN 0.610 nan 8.190 nan 0.000 0.436 4 L N 6.091 127.369 121.223 0.091 0.000 2.319 4 L HA 0.655 4.992 4.340 -0.004 0.000 0.281 4 L C -0.622 176.329 176.870 0.134 0.000 1.005 4 L CA -0.077 54.837 54.840 0.123 0.000 0.828 4 L CB 1.115 43.263 42.059 0.149 0.000 1.227 4 L HN 0.813 nan 8.230 nan 0.000 0.415 5 C N 6.183 125.548 119.300 0.108 0.000 2.316 5 C HA 0.748 5.205 4.460 -0.004 0.000 0.324 5 C C -0.418 174.604 174.990 0.054 0.000 1.226 5 C CA -0.525 58.532 59.018 0.066 0.000 1.450 5 C CB 0.326 28.096 27.740 0.049 0.000 2.123 5 C HN 0.640 nan 8.230 nan 0.000 0.454 6 V N 7.804 127.730 119.914 0.020 0.000 2.439 6 V HA 0.584 4.702 4.120 -0.004 0.000 0.282 6 V C 0.074 176.189 176.094 0.036 0.000 1.039 6 V CA -0.154 62.162 62.300 0.026 0.000 0.913 6 V CB 1.369 33.138 31.823 -0.089 0.000 0.983 6 V HN 0.798 nan 8.190 nan 0.000 0.460 7 L N 3.803 125.041 121.223 0.025 0.000 2.409 7 L HA 0.579 4.917 4.340 -0.004 0.000 0.255 7 L C -0.896 175.772 176.870 -0.337 0.000 1.027 7 L CA -1.091 53.661 54.840 -0.147 0.000 0.834 7 L CB 2.272 44.187 42.059 -0.240 0.000 1.426 7 L HN 0.715 nan 8.230 nan 0.000 0.411 8 Y N -1.531 118.560 120.300 -0.349 0.000 2.299 8 Y HA 0.313 4.861 4.550 -0.004 0.000 0.335 8 Y C 0.136 175.696 175.900 -0.567 0.000 1.287 8 Y CA -1.291 56.315 58.100 -0.824 0.000 1.424 8 Y CB -0.252 37.925 38.460 -0.472 0.000 1.326 8 Y HN 0.386 nan 8.280 nan 0.000 0.567 9 D N 1.576 121.727 120.400 -0.414 0.000 2.419 9 D HA -0.055 4.583 4.640 -0.004 0.000 0.236 9 D C -0.302 175.998 176.300 -0.001 0.000 1.165 9 D CA 0.240 54.125 54.000 -0.191 0.000 0.882 9 D CB 0.504 41.184 40.800 -0.201 0.000 1.201 9 D HN 0.569 nan 8.370 nan 0.000 0.443 10 D N 1.064 121.476 120.400 0.019 0.000 2.364 10 D HA 0.077 4.714 4.640 -0.004 0.000 0.236 10 D C -1.966 174.355 176.300 0.035 0.000 1.221 10 D CA -0.514 53.539 54.000 0.089 0.000 0.891 10 D CB -0.274 40.597 40.800 0.119 0.000 1.190 10 D HN 0.084 nan 8.370 nan 0.000 0.449 11 P HA -0.048 nan 4.420 nan 0.000 0.268 11 P C 1.179 178.469 177.300 -0.017 0.000 1.208 11 P CA -0.296 62.794 63.100 -0.017 0.000 0.777 11 P CB 0.508 32.184 31.700 -0.041 0.000 0.875 12 V N -0.972 118.925 119.914 -0.028 0.000 2.759 12 V HA -0.170 3.948 4.120 -0.004 0.000 0.256 12 V C 0.639 176.721 176.094 -0.020 0.000 1.080 12 V CA 1.891 64.177 62.300 -0.024 0.000 1.101 12 V CB -1.403 30.404 31.823 -0.027 0.000 0.698 12 V HN 0.410 nan 8.190 nan 0.000 0.477 13 D N 0.884 121.269 120.400 -0.026 0.000 2.336 13 D HA 0.479 5.116 4.640 -0.004 0.000 0.228 13 D C 1.012 177.297 176.300 -0.024 0.000 1.120 13 D CA 0.807 54.791 54.000 -0.027 0.000 0.839 13 D CB 0.014 40.792 40.800 -0.036 0.000 0.932 13 D HN 0.995 nan 8.370 nan 0.000 0.509 14 G N -0.058 108.737 108.800 -0.009 0.000 2.612 14 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.686 14 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.686 14 G C -1.163 173.758 174.900 0.034 0.000 1.274 14 G CA -1.137 43.976 45.100 0.022 0.000 0.849 14 G HN 0.166 nan 8.290 nan 0.000 0.595 15 Y N 1.905 122.179 120.300 -0.043 0.000 2.425 15 Y HA 0.489 5.036 4.550 -0.004 0.000 0.331 15 Y C -1.488 174.359 175.900 -0.089 0.000 1.157 15 Y CA -1.015 57.059 58.100 -0.043 0.000 1.372 15 Y CB 0.831 39.278 38.460 -0.022 0.000 1.253 15 Y HN 0.469 nan 8.280 nan 0.000 0.536 16 P HA 0.042 nan 4.420 nan 0.000 0.267 16 P C -0.208 176.783 177.300 -0.515 0.000 1.205 16 P CA -0.129 62.599 63.100 -0.619 0.000 0.765 16 P CB 0.917 32.025 31.700 -0.987 0.000 0.828 17 K N 1.087 121.296 120.400 -0.319 0.000 1.991 17 K HA 0.032 4.349 4.320 -0.004 0.000 0.207 17 K C 1.025 177.486 176.600 -0.231 0.000 1.045 17 K CA 1.536 57.716 56.287 -0.179 0.000 0.937 17 K CB -0.886 31.555 32.500 -0.098 0.000 0.720 17 K HN 0.599 nan 8.250 nan 0.000 0.438 18 T N -1.325 113.058 114.554 -0.286 0.000 2.932 18 T HA 0.587 4.935 4.350 -0.004 0.000 0.289 18 T C -0.276 174.171 174.700 -0.421 0.000 1.039 18 T CA -0.825 61.144 62.100 -0.218 0.000 1.024 18 T CB 1.195 70.014 68.868 -0.081 0.000 1.090 18 T HN -0.033 nan 8.240 nan 0.000 0.496 19 Y N -0.263 120.012 120.300 -0.043 0.000 2.496 19 Y HA 0.605 5.153 4.550 -0.003 0.000 0.331 19 Y C 1.834 177.716 175.900 -0.030 0.000 1.140 19 Y CA -0.884 57.187 58.100 -0.048 0.000 1.166 19 Y CB 1.059 39.491 38.460 -0.047 0.000 1.249 19 Y HN 0.861 nan 8.280 nan 0.000 0.479 20 A N 2.013 124.913 122.820 0.134 0.000 1.915 20 A HA -0.198 4.120 4.320 -0.004 0.000 0.220 20 A C 1.016 178.641 177.584 0.068 0.000 1.198 20 A CA 2.109 54.191 52.037 0.075 0.000 0.647 20 A CB -0.628 18.407 19.000 0.058 0.000 0.825 20 A HN 0.778 nan 8.150 nan 0.000 0.456 21 R N -2.558 117.987 120.500 0.076 0.000 2.930 21 R HA 0.575 4.913 4.340 -0.004 0.000 0.257 21 R C -1.070 175.255 176.300 0.043 0.000 1.107 21 R CA -0.355 55.772 56.100 0.045 0.000 0.999 21 R CB 0.653 30.966 30.300 0.023 0.000 1.209 21 R HN -0.037 nan 8.270 nan 0.000 0.486 22 D N -0.435 119.979 120.400 0.023 0.000 2.360 22 D HA 0.121 4.759 4.640 -0.004 0.000 0.210 22 D C -0.818 175.480 176.300 -0.004 0.000 1.047 22 D CA 0.750 54.761 54.000 0.018 0.000 0.854 22 D CB 0.196 41.008 40.800 0.020 0.000 0.936 22 D HN 0.604 nan 8.370 nan 0.000 0.514 23 D N -1.480 118.912 120.400 -0.014 0.000 2.809 23 D HA 0.254 4.891 4.640 -0.004 0.000 0.336 23 D C -1.105 175.179 176.300 -0.025 0.000 1.367 23 D CA -0.713 53.273 54.000 -0.024 0.000 0.815 23 D CB 0.813 41.603 40.800 -0.017 0.000 1.381 23 D HN -0.198 nan 8.370 nan 0.000 0.471 24 L N -0.611 120.598 121.223 -0.024 0.000 2.333 24 L HA 0.695 5.033 4.340 -0.004 0.000 0.269 24 L C -2.139 174.720 176.870 -0.019 0.000 1.010 24 L CA -1.915 52.912 54.840 -0.021 0.000 0.818 24 L CB 1.411 43.457 42.059 -0.021 0.000 1.306 24 L HN 0.322 nan 8.230 nan 0.000 0.430 25 P HA 0.040 nan 4.420 nan 0.000 0.268 25 P C -0.777 176.504 177.300 -0.032 0.000 1.208 25 P CA -0.234 62.853 63.100 -0.022 0.000 0.777 25 P CB 0.486 32.174 31.700 -0.019 0.000 0.875 26 K N 2.357 122.734 120.400 -0.038 0.000 2.322 26 K HA 0.298 4.615 4.320 -0.004 0.000 0.283 26 K C -0.566 175.989 176.600 -0.074 0.000 1.042 26 K CA -0.160 56.096 56.287 -0.052 0.000 0.958 26 K CB 0.082 32.553 32.500 -0.047 0.000 0.984 26 K HN 0.374 nan 8.250 nan 0.000 0.473 27 I N 3.697 124.206 120.570 -0.101 0.000 2.433 27 I HA 0.033 4.201 4.170 -0.004 0.000 0.292 27 I C 0.993 176.990 176.117 -0.200 0.000 1.001 27 I CA -0.473 60.730 61.300 -0.161 0.000 1.119 27 I CB 1.767 39.664 38.000 -0.171 0.000 1.289 27 I HN 0.820 nan 8.210 nan 0.000 0.438 28 D N 4.665 124.913 120.400 -0.253 0.000 2.085 28 D HA -0.070 4.568 4.640 -0.004 0.000 0.199 28 D C 0.251 176.461 176.300 -0.150 0.000 0.981 28 D CA 1.592 55.493 54.000 -0.165 0.000 0.834 28 D CB 0.475 41.205 40.800 -0.116 0.000 0.992 28 D HN 0.652 nan 8.370 nan 0.000 0.457 29 H N -3.335 115.599 119.070 -0.227 0.000 2.984 29 H HA 0.260 4.815 4.556 -0.002 0.000 0.277 29 H C -1.203 173.883 175.328 -0.403 0.000 1.502 29 H CA -0.799 55.070 56.048 -0.299 0.000 1.195 29 H CB 0.088 29.759 29.762 -0.150 0.000 1.866 29 H HN -0.116 nan 8.280 nan 0.000 0.594 30 Y N -0.380 119.848 120.300 -0.120 0.000 2.420 30 Y HA 0.329 4.876 4.550 -0.004 0.000 0.334 30 Y C -2.120 173.652 175.900 -0.213 0.000 1.094 30 Y CA -2.739 55.105 58.100 -0.426 0.000 1.126 30 Y CB 0.688 38.469 38.460 -1.132 0.000 1.217 30 Y HN 0.294 nan 8.280 nan 0.000 0.462 31 P HA -0.003 nan 4.420 nan 0.000 0.255 31 P C 0.648 178.045 177.300 0.162 0.000 1.151 31 P CA 2.111 65.292 63.100 0.134 0.000 0.767 31 P CB -0.035 31.784 31.700 0.198 0.000 0.736 32 G N 3.024 111.912 108.800 0.147 0.000 2.179 32 G HA2 -0.053 3.905 3.960 -0.004 0.000 0.220 32 G HA3 -0.053 3.905 3.960 -0.004 0.000 0.220 32 G C 0.859 175.807 174.900 0.079 0.000 0.990 32 G CA 0.113 45.286 45.100 0.123 0.000 0.646 32 G HN 0.980 nan 8.290 nan 0.000 0.517 33 G N -0.725 108.113 108.800 0.064 0.000 2.217 33 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.246 33 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.246 33 G C 0.419 175.337 174.900 0.029 0.000 0.990 33 G CA 1.281 46.362 45.100 -0.033 0.000 0.627 33 G HN 1.693 nan 8.290 nan 0.000 0.522 34 Q N 2.138 121.999 119.800 0.101 0.000 2.283 34 Q HA 0.358 4.695 4.340 -0.004 0.000 0.301 34 Q C 1.122 177.215 176.000 0.155 0.000 1.063 34 Q CA 0.931 56.829 55.803 0.158 0.000 0.952 34 Q CB 0.211 29.113 28.738 0.273 0.000 1.166 34 Q HN 0.646 nan 8.270 nan 0.000 0.381 35 T N 1.276 115.889 114.554 0.099 0.000 2.849 35 T HA 0.343 4.690 4.350 -0.004 0.000 0.284 35 T C 0.302 175.011 174.700 0.014 0.000 1.004 35 T CA -0.958 61.156 62.100 0.023 0.000 1.021 35 T CB 0.684 69.563 68.868 0.017 0.000 1.013 35 T HN 0.467 nan 8.240 nan 0.000 0.527 36 L N 2.113 123.257 121.223 -0.132 0.000 2.473 36 L HA 0.328 4.666 4.340 -0.004 0.000 0.268 36 L C -1.892 175.047 176.870 0.116 0.000 1.215 36 L CA -1.441 53.341 54.840 -0.097 0.000 0.823 36 L CB -0.561 41.385 42.059 -0.189 0.000 1.099 36 L HN 0.580 nan 8.230 nan 0.000 0.483 37 P HA 0.059 nan 4.420 nan 0.000 0.267 37 P C -0.866 176.527 177.300 0.154 0.000 1.201 37 P CA 0.038 63.297 63.100 0.265 0.000 0.775 37 P CB 0.284 32.133 31.700 0.249 0.000 0.854 38 T N -0.791 113.857 114.554 0.158 0.000 3.514 38 T HA 0.366 4.714 4.350 -0.004 0.000 0.259 38 T C -2.437 172.309 174.700 0.076 0.000 1.466 38 T CA -1.848 60.305 62.100 0.089 0.000 1.562 38 T CB -0.318 68.591 68.868 0.069 0.000 0.924 38 T HN 0.202 nan 8.240 nan 0.000 0.678 39 P HA 0.372 nan 4.420 nan 0.000 0.276 39 P C 0.633 177.930 177.300 -0.004 0.000 1.261 39 P CA -0.601 62.510 63.100 0.019 0.000 0.800 39 P CB 1.512 33.199 31.700 -0.021 0.000 1.066 40 K N -0.214 120.178 120.400 -0.014 0.000 2.148 40 K HA 0.183 4.501 4.320 -0.004 0.000 0.204 40 K C 0.790 177.370 176.600 -0.033 0.000 1.050 40 K CA 1.146 57.429 56.287 -0.006 0.000 0.942 40 K CB -0.028 32.482 32.500 0.017 0.000 0.724 40 K HN 0.606 nan 8.250 nan 0.000 0.446 41 A N 0.491 123.268 122.820 -0.071 0.000 2.601 41 A HA 0.552 4.870 4.320 -0.004 0.000 0.291 41 A C -1.466 176.026 177.584 -0.152 0.000 1.075 41 A CA -1.022 50.958 52.037 -0.096 0.000 0.671 41 A CB 0.810 19.771 19.000 -0.065 0.000 1.277 41 A HN 0.196 nan 8.150 nan 0.000 0.417 42 I N -2.118 118.321 120.570 -0.218 0.000 2.797 42 I HA 0.707 4.875 4.170 -0.004 0.000 0.307 42 I C -0.905 175.047 176.117 -0.275 0.000 1.033 42 I CA -0.654 60.443 61.300 -0.338 0.000 1.071 42 I CB 2.342 39.862 38.000 -0.799 0.000 1.255 42 I HN 0.385 nan 8.210 nan 0.000 0.445 43 D N 3.976 124.279 120.400 -0.161 0.000 2.772 43 D HA 0.291 4.929 4.640 -0.004 0.000 0.272 43 D C -0.966 175.375 176.300 0.069 0.000 1.314 43 D CA 0.302 54.286 54.000 -0.028 0.000 0.835 43 D CB 0.436 41.286 40.800 0.084 0.000 1.080 43 D HN 0.459 nan 8.370 nan 0.000 0.482 44 F N -1.843 118.108 119.950 0.001 0.000 2.664 44 F HA 0.566 5.091 4.527 -0.004 0.000 0.317 44 F C -0.515 175.272 175.800 -0.022 0.000 1.108 44 F CA -1.131 56.867 58.000 -0.003 0.000 0.957 44 F CB 0.750 39.744 39.000 -0.009 0.000 1.365 44 F HN -0.405 nan 8.300 nan 0.000 0.475 45 T N 2.039 116.732 114.554 0.232 0.000 2.756 45 T HA 0.443 4.790 4.350 -0.004 0.000 0.290 45 T C -2.847 171.980 174.700 0.212 0.000 0.985 45 T CA -1.375 60.781 62.100 0.093 0.000 0.955 45 T CB 1.080 69.973 68.868 0.043 0.000 0.930 45 T HN 0.287 nan 8.240 nan 0.000 0.451 46 P HA 0.249 nan 4.420 nan 0.000 0.261 46 P C 1.093 178.384 177.300 -0.013 0.000 1.183 46 P CA 0.952 64.173 63.100 0.202 0.000 0.761 46 P CB 0.351 32.124 31.700 0.123 0.000 0.785 47 G N 1.794 110.522 108.800 -0.120 0.000 2.352 47 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.204 47 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.204 47 G C 0.115 174.641 174.900 -0.622 0.000 1.004 47 G CA -0.500 44.430 45.100 -0.284 0.000 0.648 47 G HN 0.537 nan 8.290 nan 0.000 0.491 48 Q N 0.086 119.543 119.800 -0.571 0.000 2.454 48 Q HA 0.475 4.813 4.340 -0.004 0.000 0.247 48 Q C -0.027 175.786 176.000 -0.313 0.000 1.028 48 Q CA -0.298 55.108 55.803 -0.661 0.000 0.910 48 Q CB 1.414 30.066 28.738 -0.144 0.000 1.276 48 Q HN 0.407 nan 8.270 nan 0.000 0.489 49 L N 2.579 123.783 121.223 -0.033 0.000 2.315 49 L HA 0.091 4.429 4.340 -0.004 0.000 0.283 49 L C -0.213 176.717 176.870 0.099 0.000 1.089 49 L CA 0.844 55.715 54.840 0.051 0.000 0.833 49 L CB 0.150 42.252 42.059 0.072 0.000 1.170 49 L HN 0.667 nan 8.230 nan 0.000 0.442 50 L N 4.230 125.406 121.223 -0.078 0.000 2.642 50 L HA 0.328 4.666 4.340 -0.004 0.000 0.233 50 L C 1.761 178.532 176.870 -0.165 0.000 1.077 50 L CA 0.584 55.325 54.840 -0.166 0.000 0.879 50 L CB 0.101 41.908 42.059 -0.421 0.000 1.151 50 L HN 0.807 nan 8.230 nan 0.000 0.495 51 G N -0.223 108.458 108.800 -0.199 0.000 3.088 51 G HA2 0.026 3.984 3.960 -0.004 0.000 0.217 51 G HA3 0.026 3.984 3.960 -0.004 0.000 0.217 51 G C 0.583 174.882 174.900 -1.002 0.000 1.159 51 G CA 0.344 45.191 45.100 -0.421 0.000 0.760 51 G HN 0.311 nan 8.290 nan 0.000 0.550 52 S N -0.487 114.895 115.700 -0.529 0.000 2.687 52 S HA 0.368 4.835 4.470 -0.004 0.000 0.283 52 S C 1.717 176.198 174.600 -0.199 0.000 1.170 52 S CA 0.008 57.996 58.200 -0.355 0.000 1.008 52 S CB 1.619 64.861 63.200 0.069 0.000 1.026 52 S HN 0.580 nan 8.310 nan 0.000 0.541 53 V N -0.100 119.714 119.914 -0.166 0.000 2.317 53 V HA -0.166 3.951 4.120 -0.004 0.000 0.251 53 V C 1.842 177.845 176.094 -0.152 0.000 1.065 53 V CA 2.351 64.571 62.300 -0.135 0.000 1.049 53 V CB -1.784 29.976 31.823 -0.105 0.000 0.651 53 V HN 0.847 nan 8.190 nan 0.000 0.450 54 S N 0.883 116.458 115.700 -0.207 0.000 2.496 54 S HA 0.186 4.654 4.470 -0.004 0.000 0.224 54 S C 1.897 176.164 174.600 -0.555 0.000 0.996 54 S CA 0.859 58.788 58.200 -0.451 0.000 0.927 54 S CB -0.017 62.749 63.200 -0.724 0.000 0.774 54 S HN 0.854 nan 8.310 nan 0.000 0.524 55 G N 1.060 109.695 108.800 -0.275 0.000 2.430 55 G HA2 -0.008 3.950 3.960 -0.004 0.000 0.216 55 G HA3 -0.008 3.950 3.960 -0.004 0.000 0.216 55 G C 0.289 175.138 174.900 -0.086 0.000 1.146 55 G CA 0.100 45.150 45.100 -0.083 0.000 0.793 55 G HN 0.527 nan 8.290 nan 0.000 0.537 56 E N -0.741 119.399 120.200 -0.099 0.000 2.660 56 E HA -0.231 4.116 4.350 -0.004 0.000 0.260 56 E C 0.679 177.264 176.600 -0.025 0.000 1.122 56 E CA 0.376 56.743 56.400 -0.056 0.000 0.755 56 E CB -1.718 27.961 29.700 -0.035 0.000 1.345 56 E HN 0.498 nan 8.360 nan 0.000 0.421 57 L N -2.447 118.736 121.223 -0.066 0.000 4.111 57 L HA -0.365 3.973 4.340 -0.004 0.000 0.428 57 L C 1.207 178.055 176.870 -0.037 0.000 1.149 57 L CA 0.982 55.773 54.840 -0.082 0.000 0.981 57 L CB -2.096 39.962 42.059 -0.001 0.000 1.914 57 L HN 0.646 nan 8.230 nan 0.000 1.016 58 G N -0.651 108.156 108.800 0.011 0.000 2.225 58 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.267 58 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.267 58 G C 0.598 175.629 174.900 0.219 0.000 1.024 58 G CA 0.533 45.730 45.100 0.162 0.000 0.784 58 G HN 0.482 nan 8.290 nan 0.000 0.507 59 L N -1.394 119.938 121.223 0.182 0.000 2.554 59 L HA 0.261 4.599 4.340 -0.004 0.000 0.225 59 L C 2.677 179.688 176.870 0.235 0.000 1.104 59 L CA 0.542 55.545 54.840 0.272 0.000 0.866 59 L CB -0.209 42.001 42.059 0.252 0.000 1.047 59 L HN 0.305 nan 8.230 nan 0.000 0.468 60 R N 1.517 122.102 120.500 0.142 0.000 2.096 60 R HA -0.235 4.103 4.340 -0.004 0.000 0.229 60 R C 2.377 178.732 176.300 0.092 0.000 1.134 60 R CA 2.134 58.288 56.100 0.091 0.000 0.917 60 R CB -0.143 30.187 30.300 0.050 0.000 0.832 60 R HN 0.143 nan 8.270 nan 0.000 0.430 61 K N -0.623 119.842 120.400 0.108 0.000 2.044 61 K HA -0.277 4.041 4.320 -0.004 0.000 0.210 61 K C 2.206 178.877 176.600 0.117 0.000 1.049 61 K CA 2.027 58.370 56.287 0.094 0.000 0.927 61 K CB -0.502 32.057 32.500 0.099 0.000 0.713 61 K HN 0.352 nan 8.250 nan 0.000 0.443 62 Y N 1.356 121.697 120.300 0.069 0.000 2.114 62 Y HA -0.172 4.376 4.550 -0.003 0.000 0.284 62 Y C 1.797 177.757 175.900 0.101 0.000 1.143 62 Y CA 1.540 59.690 58.100 0.083 0.000 1.135 62 Y CB -0.462 38.062 38.460 0.106 0.000 0.980 62 Y HN 0.023 nan 8.280 nan 0.000 0.499 63 L N 0.222 121.216 121.223 -0.381 0.000 2.017 63 L HA -0.210 4.127 4.340 -0.004 0.000 0.208 63 L C 2.526 179.282 176.870 -0.190 0.000 1.073 63 L CA 2.040 56.640 54.840 -0.399 0.000 0.745 63 L CB -0.567 41.428 42.059 -0.106 0.000 0.894 63 L HN 0.315 nan 8.230 nan 0.000 0.432 64 E N -0.300 119.840 120.200 -0.101 0.000 2.072 64 E HA -0.192 4.156 4.350 -0.004 0.000 0.191 64 E C 2.205 178.737 176.600 -0.114 0.000 0.985 64 E CA 1.438 57.789 56.400 -0.082 0.000 0.801 64 E CB -0.078 29.602 29.700 -0.033 0.000 0.750 64 E HN 0.475 nan 8.360 nan 0.000 0.452 65 S N 0.845 116.492 115.700 -0.089 0.000 2.469 65 S HA -0.097 4.371 4.470 -0.004 0.000 0.238 65 S C 1.297 175.812 174.600 -0.142 0.000 0.998 65 S CA 0.807 58.961 58.200 -0.078 0.000 0.957 65 S CB -0.169 63.022 63.200 -0.016 0.000 0.764 65 S HN 0.181 nan 8.310 nan 0.000 0.514 66 N N 0.773 119.324 118.700 -0.250 0.000 2.235 66 N HA 0.213 4.951 4.740 -0.004 0.000 0.209 66 N C 0.997 176.147 175.510 -0.601 0.000 1.122 66 N CA 0.525 53.347 53.050 -0.380 0.000 0.845 66 N CB 0.666 38.905 38.487 -0.413 0.000 1.004 66 N HN 0.658 nan 8.380 nan 0.000 0.499 67 G N 1.192 109.744 108.800 -0.413 0.000 2.159 67 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.256 67 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.256 67 G C 0.006 174.675 174.900 -0.385 0.000 0.977 67 G CA 0.049 44.929 45.100 -0.366 0.000 0.652 67 G HN 0.462 nan 8.290 nan 0.000 0.531 68 H N 0.233 119.171 119.070 -0.219 0.000 2.505 68 H HA 0.551 5.105 4.556 -0.004 0.000 0.355 68 H C 0.153 175.416 175.328 -0.108 0.000 1.179 68 H CA 0.485 56.417 56.048 -0.193 0.000 1.343 68 H CB 0.957 30.540 29.762 -0.298 0.000 1.501 68 H HN 0.101 nan 8.280 nan 0.000 0.569 69 T N 2.181 116.789 114.554 0.091 0.000 2.875 69 T HA 0.304 4.652 4.350 -0.004 0.000 0.284 69 T C -0.153 174.585 174.700 0.063 0.000 0.995 69 T CA -0.604 61.529 62.100 0.055 0.000 1.060 69 T CB 0.618 69.512 68.868 0.042 0.000 0.967 69 T HN 0.207 nan 8.240 nan 0.000 0.476 70 L N 4.961 126.213 121.223 0.049 0.000 2.342 70 L HA 0.624 4.962 4.340 -0.004 0.000 0.276 70 L C -1.094 175.803 176.870 0.046 0.000 0.997 70 L CA -0.520 54.353 54.840 0.054 0.000 0.838 70 L CB 1.205 43.297 42.059 0.055 0.000 1.224 70 L HN 0.393 nan 8.230 nan 0.000 0.416 71 V N 6.123 126.069 119.914 0.054 0.000 2.350 71 V HA 0.446 4.564 4.120 -0.004 0.000 0.276 71 V C -0.136 175.994 176.094 0.060 0.000 1.028 71 V CA -0.549 61.782 62.300 0.053 0.000 0.860 71 V CB 1.549 33.407 31.823 0.058 0.000 0.990 71 V HN 0.525 nan 8.190 nan 0.000 0.453 72 V N 4.673 124.611 119.914 0.040 0.000 2.398 72 V HA 0.626 4.744 4.120 -0.004 0.000 0.286 72 V C 0.191 176.306 176.094 0.034 0.000 1.026 72 V CA -0.013 62.304 62.300 0.029 0.000 0.868 72 V CB 1.807 33.628 31.823 -0.004 0.000 0.982 72 V HN 0.944 nan 8.190 nan 0.000 0.443 73 T N 2.101 116.688 114.554 0.054 0.000 2.900 73 T HA 0.364 4.712 4.350 -0.004 0.000 0.303 73 T C 0.656 175.405 174.700 0.082 0.000 1.142 73 T CA 0.221 62.364 62.100 0.072 0.000 1.007 73 T CB 1.940 70.880 68.868 0.120 0.000 1.156 73 T HN 0.774 nan 8.240 nan 0.000 0.490 74 S N 1.434 117.182 115.700 0.081 0.000 2.524 74 S HA 0.208 4.676 4.470 -0.004 0.000 0.215 74 S C 0.249 175.064 174.600 0.359 0.000 0.986 74 S CA -0.115 58.180 58.200 0.158 0.000 0.911 74 S CB -0.005 63.141 63.200 -0.091 0.000 0.805 74 S HN 0.654 nan 8.310 nan 0.000 0.501 75 D N 2.702 123.239 120.400 0.228 0.000 2.422 75 D HA 0.263 4.901 4.640 -0.004 0.000 0.227 75 D C 0.749 177.180 176.300 0.219 0.000 1.190 75 D CA -0.055 54.072 54.000 0.213 0.000 0.905 75 D CB 0.553 41.443 40.800 0.149 0.000 1.034 75 D HN 0.556 nan 8.370 nan 0.000 0.507 76 K N 1.387 121.897 120.400 0.185 0.000 2.517 76 K HA 0.191 4.509 4.320 -0.004 0.000 0.210 76 K C -0.670 175.997 176.600 0.111 0.000 1.166 76 K CA -0.467 55.891 56.287 0.117 0.000 1.030 76 K CB 0.638 33.050 32.500 -0.148 0.000 0.974 76 K HN 0.089 nan 8.250 nan 0.000 0.585 77 D N 1.995 122.451 120.400 0.093 0.000 2.233 77 D HA 0.390 5.028 4.640 -0.004 0.000 0.240 77 D C 0.475 176.830 176.300 0.091 0.000 1.074 77 D CA 0.723 54.766 54.000 0.073 0.000 0.838 77 D CB 1.581 42.393 40.800 0.021 0.000 1.124 77 D HN 0.423 nan 8.370 nan 0.000 0.475 78 G N 3.551 112.407 108.800 0.093 0.000 2.781 78 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.683 78 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.683 78 G C -2.230 172.718 174.900 0.080 0.000 1.390 78 G CA -0.890 44.253 45.100 0.072 0.000 0.850 78 G HN 0.329 nan 8.290 nan 0.000 0.557 79 P HA 0.155 nan 4.420 nan 0.000 0.231 79 P C 0.583 177.901 177.300 0.029 0.000 1.168 79 P CA 1.140 64.260 63.100 0.033 0.000 0.779 79 P CB 0.216 31.927 31.700 0.018 0.000 0.844 80 D N -0.657 119.765 120.400 0.038 0.000 2.395 80 D HA 0.051 4.689 4.640 -0.004 0.000 0.226 80 D C 0.470 176.801 176.300 0.053 0.000 1.146 80 D CA 0.289 54.310 54.000 0.036 0.000 0.830 80 D CB 0.010 40.829 40.800 0.031 0.000 0.958 80 D HN 0.218 nan 8.370 nan 0.000 0.501 81 S N -1.057 114.688 115.700 0.074 0.000 2.646 81 S HA 0.242 4.710 4.470 -0.004 0.000 0.276 81 S C 1.608 176.270 174.600 0.103 0.000 1.222 81 S CA -0.779 57.486 58.200 0.107 0.000 1.014 81 S CB 2.174 65.471 63.200 0.161 0.000 0.991 81 S HN -0.121 nan 8.310 nan 0.000 0.533 82 V N 1.103 121.087 119.914 0.117 0.000 2.380 82 V HA -0.167 3.951 4.120 -0.004 0.000 0.251 82 V C 1.908 178.088 176.094 0.143 0.000 1.063 82 V CA 2.330 64.695 62.300 0.109 0.000 1.055 82 V CB -1.314 30.574 31.823 0.108 0.000 0.657 82 V HN 0.881 nan 8.190 nan 0.000 0.455 83 F N 1.222 121.201 119.950 0.049 0.000 2.051 83 F HA -0.189 4.336 4.527 -0.004 0.000 0.296 83 F C 2.491 178.313 175.800 0.035 0.000 1.122 83 F CA 2.388 60.414 58.000 0.044 0.000 1.201 83 F CB -0.436 38.593 39.000 0.047 0.000 0.978 83 F HN 0.199 nan 8.300 nan 0.000 0.472 84 E N -0.005 120.116 120.200 -0.132 0.000 2.072 84 E HA -0.268 4.080 4.350 -0.004 0.000 0.191 84 E C 2.396 178.881 176.600 -0.192 0.000 0.985 84 E CA 1.171 57.406 56.400 -0.276 0.000 0.801 84 E CB -0.225 29.439 29.700 -0.060 0.000 0.750 84 E HN 0.455 nan 8.360 nan 0.000 0.452 85 R N 0.621 121.071 120.500 -0.084 0.000 2.120 85 R HA -0.125 4.213 4.340 -0.004 0.000 0.234 85 R C 1.629 177.887 176.300 -0.069 0.000 1.123 85 R CA 1.713 57.780 56.100 -0.055 0.000 0.975 85 R CB -0.026 30.266 30.300 -0.012 0.000 0.866 85 R HN 0.075 nan 8.270 nan 0.000 0.446 86 E N 0.415 120.566 120.200 -0.081 0.000 2.442 86 E HA -0.061 4.287 4.350 -0.004 0.000 0.195 86 E C 1.712 178.243 176.600 -0.116 0.000 1.030 86 E CA 0.195 56.558 56.400 -0.061 0.000 0.869 86 E CB 0.085 29.781 29.700 -0.007 0.000 0.857 86 E HN 0.287 nan 8.360 nan 0.000 0.505 87 L N 1.610 122.685 121.223 -0.246 0.000 2.027 87 L HA -0.160 4.178 4.340 -0.004 0.000 0.206 87 L C 2.483 179.257 176.870 -0.160 0.000 1.074 87 L CA 1.520 56.171 54.840 -0.315 0.000 0.745 87 L CB -0.961 40.736 42.059 -0.605 0.000 0.898 87 L HN 0.046 nan 8.230 nan 0.000 0.433 88 V N -0.805 119.033 119.914 -0.127 0.000 2.357 88 V HA -0.301 3.817 4.120 -0.004 0.000 0.257 88 V C 1.624 177.694 176.094 -0.039 0.000 1.082 88 V CA 2.333 64.591 62.300 -0.070 0.000 1.078 88 V CB -1.417 30.375 31.823 -0.053 0.000 0.663 88 V HN 0.756 nan 8.190 nan 0.000 0.455 89 D N 0.188 120.570 120.400 -0.031 0.000 2.440 89 D HA 0.392 5.030 4.640 -0.004 0.000 0.216 89 D C 0.687 176.994 176.300 0.012 0.000 1.150 89 D CA 0.355 54.353 54.000 -0.003 0.000 0.832 89 D CB 0.062 40.865 40.800 0.005 0.000 0.992 89 D HN 0.812 nan 8.370 nan 0.000 0.502 90 A N 0.649 123.467 122.820 -0.002 0.000 2.440 90 A HA 0.190 4.508 4.320 -0.004 0.000 0.251 90 A C 0.821 178.427 177.584 0.036 0.000 1.089 90 A CA -0.253 51.797 52.037 0.021 0.000 0.779 90 A CB 0.496 19.501 19.000 0.007 0.000 1.022 90 A HN 0.053 nan 8.150 nan 0.000 0.492 91 D N 0.659 121.102 120.400 0.071 0.000 2.271 91 D HA 0.097 4.734 4.640 -0.004 0.000 0.206 91 D C -0.189 176.114 176.300 0.003 0.000 0.967 91 D CA 1.247 55.304 54.000 0.096 0.000 0.867 91 D CB 0.447 41.371 40.800 0.207 0.000 0.960 91 D HN 0.264 nan 8.370 nan 0.000 0.509 92 V N 1.509 121.410 119.914 -0.022 0.000 2.668 92 V HA 0.263 4.380 4.120 -0.004 0.000 0.304 92 V C -0.318 175.764 176.094 -0.021 0.000 1.071 92 V CA -0.804 61.422 62.300 -0.125 0.000 0.894 92 V CB 2.812 34.522 31.823 -0.190 0.000 1.008 92 V HN -0.268 nan 8.190 nan 0.000 0.425 93 V N 5.955 125.861 119.914 -0.014 0.000 2.495 93 V HA 0.588 4.706 4.120 -0.004 0.000 0.298 93 V C -0.392 175.717 176.094 0.025 0.000 1.031 93 V CA -0.400 61.947 62.300 0.077 0.000 0.871 93 V CB 1.879 33.818 31.823 0.192 0.000 0.988 93 V HN 0.716 nan 8.190 nan 0.000 0.432 94 I N 4.489 125.079 120.570 0.033 0.000 2.465 94 I HA 0.735 4.903 4.170 -0.004 0.000 0.291 94 I C 0.010 176.108 176.117 -0.032 0.000 1.014 94 I CA -0.118 61.180 61.300 -0.003 0.000 1.093 94 I CB 2.106 40.106 38.000 -0.000 0.000 1.267 94 I HN 0.752 nan 8.210 nan 0.000 0.431 95 S N 4.291 119.946 115.700 -0.075 0.000 2.638 95 S HA 0.617 5.084 4.470 -0.004 0.000 0.274 95 S C -1.235 173.235 174.600 -0.217 0.000 1.157 95 S CA -1.004 57.099 58.200 -0.161 0.000 0.826 95 S CB 2.005 65.029 63.200 -0.294 0.000 1.139 95 S HN 0.595 nan 8.310 nan 0.000 0.474 96 Q N 0.252 119.926 119.800 -0.211 0.000 2.266 96 Q HA 0.431 4.768 4.340 -0.004 0.000 0.261 96 Q C -2.219 173.539 176.000 -0.403 0.000 0.985 96 Q CA -2.418 53.248 55.803 -0.229 0.000 0.873 96 Q CB 1.473 30.254 28.738 0.072 0.000 1.306 96 Q HN 0.395 nan 8.270 nan 0.000 0.447 97 P HA -0.144 nan 4.420 nan 0.000 0.226 97 P C -0.070 176.797 177.300 -0.721 0.000 1.146 97 P CA 1.231 63.914 63.100 -0.695 0.000 0.773 97 P CB 0.173 31.415 31.700 -0.764 0.000 0.772 98 F N -3.582 116.281 119.950 -0.146 0.000 2.710 98 F HA 0.116 4.640 4.527 -0.004 0.000 0.298 98 F C 1.179 177.128 175.800 0.248 0.000 1.137 98 F CA 0.352 58.304 58.000 -0.081 0.000 1.444 98 F CB -0.158 38.822 39.000 -0.034 0.000 1.111 98 F HN 0.034 nan 8.300 nan 0.000 0.580 99 W N 3.680 124.993 121.300 0.020 0.000 1.660 99 W HA 0.207 4.865 4.660 -0.004 0.000 0.312 99 W C -3.210 173.161 176.519 -0.246 0.000 0.987 99 W CA -1.463 55.865 57.345 -0.029 0.000 1.268 99 W CB 1.178 30.706 29.460 0.113 0.000 1.360 99 W HN -0.238 nan 8.180 nan 0.000 0.352 100 P HA 0.301 nan 4.420 nan 0.000 0.285 100 P C -0.390 176.357 177.300 -0.922 0.000 1.259 100 P CA 0.003 62.601 63.100 -0.836 0.000 0.794 100 P CB 1.810 32.916 31.700 -0.991 0.000 0.940 101 A N 4.385 126.746 122.820 -0.765 0.000 2.366 101 A HA 0.335 4.652 4.320 -0.004 0.000 0.322 101 A C -0.448 176.878 177.584 -0.430 0.000 1.397 101 A CA -0.540 51.011 52.037 -0.810 0.000 0.984 101 A CB -0.804 17.403 19.000 -1.322 0.000 1.149 101 A HN 0.409 nan 8.150 nan 0.000 0.540 102 Y N 1.551 121.794 120.300 -0.096 0.000 2.620 102 Y HA 0.143 4.690 4.550 -0.004 0.000 0.330 102 Y C 0.541 176.532 175.900 0.153 0.000 1.186 102 Y CA 0.553 58.695 58.100 0.070 0.000 1.467 102 Y CB 0.409 38.889 38.460 0.034 0.000 1.262 102 Y HN 0.507 nan 8.280 nan 0.000 0.550 103 L N 5.117 126.498 121.223 0.265 0.000 2.360 103 L HA 0.258 4.596 4.340 -0.004 0.000 0.265 103 L C 0.298 177.250 176.870 0.138 0.000 1.066 103 L CA -0.624 54.333 54.840 0.196 0.000 0.929 103 L CB 0.048 42.172 42.059 0.107 0.000 1.306 103 L HN 0.709 nan 8.230 nan 0.000 0.434 104 T N -1.372 113.270 114.554 0.147 0.000 2.849 104 T HA 0.267 4.615 4.350 -0.004 0.000 0.284 104 T C -1.830 172.902 174.700 0.052 0.000 1.004 104 T CA -1.690 60.459 62.100 0.082 0.000 1.021 104 T CB 1.244 70.153 68.868 0.068 0.000 1.013 104 T HN 0.126 nan 8.240 nan 0.000 0.527 105 P HA -0.128 nan 4.420 nan 0.000 0.216 105 P C 1.563 178.873 177.300 0.016 0.000 1.150 105 P CA 0.944 64.054 63.100 0.017 0.000 0.837 105 P CB 0.058 31.763 31.700 0.008 0.000 0.786 106 E N -0.056 120.154 120.200 0.018 0.000 2.150 106 E HA -0.139 4.208 4.350 -0.004 0.000 0.193 106 E C 1.973 178.581 176.600 0.013 0.000 0.985 106 E CA 1.078 57.485 56.400 0.012 0.000 0.814 106 E CB -0.942 28.764 29.700 0.010 0.000 0.752 106 E HN 0.306 nan 8.360 nan 0.000 0.466 107 R N 0.337 120.856 120.500 0.031 0.000 2.075 107 R HA 0.072 4.410 4.340 -0.004 0.000 0.232 107 R C 2.649 178.954 176.300 0.009 0.000 1.126 107 R CA 1.147 57.261 56.100 0.025 0.000 0.963 107 R CB -0.357 29.997 30.300 0.089 0.000 0.858 107 R HN 0.163 nan 8.270 nan 0.000 0.435 108 I N 0.542 121.127 120.570 0.024 0.000 2.226 108 I HA -0.257 3.910 4.170 -0.004 0.000 0.245 108 I C 2.533 178.652 176.117 0.003 0.000 1.100 108 I CA 1.236 62.545 61.300 0.015 0.000 1.374 108 I CB -0.289 37.722 38.000 0.018 0.000 1.057 108 I HN 0.192 nan 8.210 nan 0.000 0.413 109 A N 0.039 122.861 122.820 0.003 0.000 1.933 109 A HA -0.193 4.125 4.320 -0.004 0.000 0.218 109 A C 2.310 179.890 177.584 -0.007 0.000 1.175 109 A CA 1.413 53.450 52.037 -0.000 0.000 0.628 109 A CB -0.341 18.660 19.000 0.001 0.000 0.814 109 A HN 0.204 nan 8.150 nan 0.000 0.444 110 K N -0.167 120.225 120.400 -0.014 0.000 2.366 110 K HA 0.104 4.422 4.320 -0.004 0.000 0.198 110 K C 0.666 177.245 176.600 -0.035 0.000 1.044 110 K CA 0.698 56.969 56.287 -0.026 0.000 0.973 110 K CB -0.233 32.246 32.500 -0.036 0.000 0.767 110 K HN 0.383 nan 8.250 nan 0.000 0.475 111 A N 2.272 125.072 122.820 -0.033 0.000 2.805 111 A HA 0.100 4.418 4.320 -0.004 0.000 0.301 111 A C 0.839 178.414 177.584 -0.014 0.000 1.557 111 A CA -0.154 51.860 52.037 -0.038 0.000 1.254 111 A CB 0.106 19.084 19.000 -0.037 0.000 1.114 111 A HN -0.027 nan 8.150 nan 0.000 0.553 112 K N 1.105 121.498 120.400 -0.011 0.000 2.155 112 K HA -0.043 4.275 4.320 -0.004 0.000 0.203 112 K C 0.469 177.078 176.600 0.015 0.000 1.052 112 K CA 1.001 57.290 56.287 0.002 0.000 0.948 112 K CB 0.031 32.532 32.500 0.002 0.000 0.728 112 K HN 0.592 nan 8.250 nan 0.000 0.448 113 N N 0.778 119.489 118.700 0.018 0.000 2.336 113 N HA -0.012 4.726 4.740 -0.004 0.000 0.189 113 N C -0.016 175.521 175.510 0.046 0.000 1.113 113 N CA -0.153 52.920 53.050 0.039 0.000 0.858 113 N CB -0.031 38.486 38.487 0.050 0.000 0.970 113 N HN 0.012 nan 8.380 nan 0.000 0.471 114 L N 1.465 122.703 121.223 0.024 0.000 2.615 114 L HA -0.038 4.300 4.340 -0.004 0.000 0.271 114 L C 1.019 177.906 176.870 0.028 0.000 1.183 114 L CA 0.831 55.680 54.840 0.016 0.000 0.933 114 L CB 0.266 42.327 42.059 0.003 0.000 1.199 114 L HN -0.018 nan 8.230 nan 0.000 0.487 115 K N 3.944 124.360 120.400 0.026 0.000 2.329 115 K HA 0.274 4.592 4.320 -0.004 0.000 0.198 115 K C -0.670 175.896 176.600 -0.057 0.000 1.085 115 K CA -0.068 56.259 56.287 0.065 0.000 0.961 115 K CB 0.434 33.089 32.500 0.258 0.000 0.971 115 K HN 0.403 nan 8.250 nan 0.000 0.502 116 L N 0.413 121.496 121.223 -0.234 0.000 2.439 116 L HA 0.521 4.858 4.340 -0.004 0.000 0.270 116 L C -1.890 174.848 176.870 -0.221 0.000 0.972 116 L CA -0.680 53.953 54.840 -0.346 0.000 0.836 116 L CB 1.863 43.421 42.059 -0.834 0.000 1.255 116 L HN 0.001 nan 8.230 nan 0.000 0.404 117 A N 6.182 128.920 122.820 -0.138 0.000 2.277 117 A HA 0.643 4.961 4.320 -0.004 0.000 0.318 117 A C -1.232 176.299 177.584 -0.088 0.000 1.339 117 A CA -0.369 51.618 52.037 -0.083 0.000 0.875 117 A CB 0.415 19.380 19.000 -0.058 0.000 1.158 117 A HN 0.747 nan 8.150 nan 0.000 0.514 118 L N 2.854 124.031 121.223 -0.077 0.000 2.287 118 L HA 0.453 4.791 4.340 -0.004 0.000 0.287 118 L C -0.263 176.584 176.870 -0.038 0.000 1.022 118 L CA -0.292 54.500 54.840 -0.080 0.000 0.814 118 L CB 1.842 43.837 42.059 -0.108 0.000 1.217 118 L HN 0.658 nan 8.230 nan 0.000 0.420 119 T N 4.184 118.714 114.554 -0.040 0.000 2.723 119 T HA 0.300 4.648 4.350 -0.004 0.000 0.297 119 T C 0.399 175.020 174.700 -0.132 0.000 0.925 119 T CA -0.371 61.706 62.100 -0.039 0.000 1.030 119 T CB 1.013 69.881 68.868 -0.001 0.000 0.905 119 T HN 0.654 nan 8.240 nan 0.000 0.502 120 A N 3.775 126.489 122.820 -0.177 0.000 2.797 120 A HA 0.646 4.964 4.320 -0.004 0.000 0.296 120 A C 1.193 178.320 177.584 -0.761 0.000 1.580 120 A CA 0.306 52.170 52.037 -0.289 0.000 1.277 120 A CB -1.098 17.838 19.000 -0.107 0.000 1.101 120 A HN 1.259 nan 8.150 nan 0.000 0.562 121 G N 0.565 109.014 108.800 -0.584 0.000 2.236 121 G HA2 0.121 4.078 3.960 -0.004 0.000 0.231 121 G HA3 0.121 4.078 3.960 -0.004 0.000 0.231 121 G C -0.917 173.879 174.900 -0.173 0.000 1.334 121 G CA -0.383 44.460 45.100 -0.429 0.000 1.137 121 G HN 0.751 nan 8.290 nan 0.000 0.482 122 I N 1.555 122.046 120.570 -0.131 0.000 2.569 122 I HA 0.632 4.799 4.170 -0.004 0.000 0.296 122 I C 0.856 176.942 176.117 -0.051 0.000 1.028 122 I CA 0.633 61.894 61.300 -0.065 0.000 1.082 122 I CB 1.724 39.704 38.000 -0.033 0.000 1.264 122 I HN 2.236 nan 8.210 nan 0.000 0.429 123 G N 4.086 112.871 108.800 -0.025 0.000 2.681 123 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.220 123 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.220 123 G C -0.046 174.854 174.900 0.001 0.000 1.353 123 G CA -0.036 45.059 45.100 -0.008 0.000 0.872 123 G HN 1.098 nan 8.290 nan 0.000 0.557 124 S N -1.814 113.879 115.700 -0.011 0.000 3.088 124 S HA 0.309 4.777 4.470 -0.004 0.000 0.249 124 S C 0.666 175.207 174.600 -0.098 0.000 0.877 124 S CA 0.940 59.071 58.200 -0.115 0.000 1.184 124 S CB 0.812 63.944 63.200 -0.114 0.000 1.170 124 S HN 0.558 nan 8.310 nan 0.000 0.603 125 D N 3.266 123.695 120.400 0.048 0.000 2.203 125 D HA -0.180 4.458 4.640 -0.004 0.000 0.199 125 D C 1.524 177.909 176.300 0.141 0.000 0.997 125 D CA 2.122 56.175 54.000 0.088 0.000 0.863 125 D CB -0.412 40.454 40.800 0.110 0.000 0.928 125 D HN 0.991 nan 8.370 nan 0.000 0.458 126 H N -2.206 116.889 119.070 0.042 0.000 2.539 126 H HA 0.408 4.962 4.556 -0.004 0.000 0.269 126 H C -0.197 175.207 175.328 0.127 0.000 0.980 126 H CA -0.318 55.807 56.048 0.129 0.000 1.152 126 H CB 0.182 29.811 29.762 -0.222 0.000 1.407 126 H HN -0.143 nan 8.280 nan 0.000 0.564 127 V N 1.724 121.452 119.914 -0.310 0.000 2.448 127 V HA 0.031 4.149 4.120 -0.004 0.000 0.295 127 V C -0.107 175.934 176.094 -0.088 0.000 1.025 127 V CA -1.042 61.116 62.300 -0.236 0.000 0.859 127 V CB 1.756 33.362 31.823 -0.361 0.000 0.988 127 V HN 0.434 nan 8.190 nan 0.000 0.431 128 D N 4.522 124.905 120.400 -0.028 0.000 2.348 128 D HA 0.124 4.762 4.640 -0.004 0.000 0.259 128 D C 1.123 177.410 176.300 -0.023 0.000 1.296 128 D CA -0.055 53.937 54.000 -0.013 0.000 0.931 128 D CB 0.967 41.770 40.800 0.004 0.000 1.067 128 D HN 0.490 nan 8.370 nan 0.000 0.503 129 L N 2.931 124.138 121.223 -0.027 0.000 2.083 129 L HA -0.221 4.116 4.340 -0.004 0.000 0.209 129 L C 2.484 179.346 176.870 -0.012 0.000 1.083 129 L CA 0.760 55.586 54.840 -0.024 0.000 0.752 129 L CB -0.439 41.607 42.059 -0.022 0.000 0.899 129 L HN 0.393 nan 8.230 nan 0.000 0.433 130 Q N 0.680 120.476 119.800 -0.008 0.000 2.045 130 Q HA -0.191 4.146 4.340 -0.004 0.000 0.206 130 Q C 2.356 178.355 176.000 -0.002 0.000 0.991 130 Q CA 2.527 58.329 55.803 -0.003 0.000 0.851 130 Q CB -0.393 28.343 28.738 -0.002 0.000 0.911 130 Q HN 0.405 nan 8.270 nan 0.000 0.418 131 S N 0.135 115.834 115.700 -0.002 0.000 2.400 131 S HA -0.144 4.324 4.470 -0.004 0.000 0.232 131 S C 1.901 176.501 174.600 0.001 0.000 1.025 131 S CA 1.000 59.200 58.200 0.001 0.000 0.993 131 S CB -0.545 62.657 63.200 0.004 0.000 0.808 131 S HN 0.566 nan 8.310 nan 0.000 0.478 132 A N 1.205 124.022 122.820 -0.005 0.000 1.929 132 A HA 0.071 4.388 4.320 -0.004 0.000 0.216 132 A C 2.054 179.638 177.584 0.000 0.000 1.176 132 A CA 0.843 52.876 52.037 -0.006 0.000 0.628 132 A CB -0.534 18.455 19.000 -0.019 0.000 0.816 132 A HN 0.467 nan 8.150 nan 0.000 0.444 133 I N -0.119 120.451 120.570 0.001 0.000 2.133 133 I HA -0.207 3.961 4.170 -0.004 0.000 0.238 133 I C 1.912 178.034 176.117 0.008 0.000 1.074 133 I CA 1.440 62.743 61.300 0.005 0.000 1.342 133 I CB -0.478 37.525 38.000 0.005 0.000 1.053 133 I HN 0.203 nan 8.210 nan 0.000 0.404 134 D N 0.767 121.171 120.400 0.006 0.000 2.149 134 D HA -0.182 4.456 4.640 -0.004 0.000 0.194 134 D C 1.920 178.226 176.300 0.010 0.000 1.001 134 D CA 1.217 55.221 54.000 0.007 0.000 0.849 134 D CB -0.255 40.548 40.800 0.006 0.000 0.939 134 D HN 0.129 nan 8.370 nan 0.000 0.449 135 R N 0.662 121.168 120.500 0.009 0.000 2.391 135 R HA 0.057 4.395 4.340 -0.004 0.000 0.249 135 R C 0.178 176.488 176.300 0.017 0.000 0.957 135 R CA -0.192 55.915 56.100 0.012 0.000 1.093 135 R CB -0.577 29.729 30.300 0.010 0.000 1.156 135 R HN 0.120 nan 8.270 nan 0.000 0.526 136 N N 0.813 119.524 118.700 0.018 0.000 2.716 136 N HA -0.172 4.566 4.740 -0.004 0.000 0.250 136 N C -0.983 174.545 175.510 0.030 0.000 1.033 136 N CA 0.483 53.547 53.050 0.025 0.000 0.727 136 N CB -0.780 37.724 38.487 0.029 0.000 0.950 136 N HN -0.063 nan 8.380 nan 0.000 0.541 137 V N 0.992 120.918 119.914 0.019 0.000 2.465 137 V HA 0.263 4.381 4.120 -0.004 0.000 0.279 137 V C 0.964 177.061 176.094 0.006 0.000 1.045 137 V CA -0.341 61.966 62.300 0.011 0.000 0.938 137 V CB 1.805 33.625 31.823 -0.005 0.000 0.986 137 V HN 0.161 nan 8.190 nan 0.000 0.467 138 T N 4.646 119.203 114.554 0.005 0.000 2.817 138 T HA 0.476 4.824 4.350 -0.004 0.000 0.293 138 T C -0.248 174.429 174.700 -0.037 0.000 0.964 138 T CA -0.184 61.917 62.100 0.002 0.000 1.085 138 T CB 1.175 70.064 68.868 0.036 0.000 0.921 138 T HN 0.402 nan 8.240 nan 0.000 0.502 139 V N 2.782 122.680 119.914 -0.026 0.000 2.409 139 V HA 0.788 4.906 4.120 -0.004 0.000 0.291 139 V C 0.047 176.128 176.094 -0.020 0.000 1.020 139 V CA -0.843 61.431 62.300 -0.043 0.000 0.848 139 V CB 1.166 32.959 31.823 -0.050 0.000 0.990 139 V HN 1.071 nan 8.190 nan 0.000 0.430 140 A N 4.557 127.357 122.820 -0.034 0.000 2.413 140 A HA 0.980 5.297 4.320 -0.004 0.000 0.307 140 A C -0.577 176.984 177.584 -0.039 0.000 1.087 140 A CA -0.665 51.368 52.037 -0.007 0.000 0.750 140 A CB 1.784 20.781 19.000 -0.005 0.000 1.296 140 A HN 0.932 nan 8.150 nan 0.000 0.423 141 E N -0.101 120.082 120.200 -0.027 0.000 2.369 141 E HA 0.594 4.942 4.350 -0.004 0.000 0.270 141 E C -1.587 174.932 176.600 -0.135 0.000 0.909 141 E CA -0.977 55.387 56.400 -0.061 0.000 0.775 141 E CB 1.892 31.584 29.700 -0.014 0.000 1.270 141 E HN 0.216 nan 8.360 nan 0.000 0.445 142 V N 2.366 122.186 119.914 -0.156 0.000 2.174 142 V HA 0.123 4.241 4.120 -0.004 0.000 0.259 142 V C -0.006 176.112 176.094 0.039 0.000 1.261 142 V CA -0.430 61.747 62.300 -0.204 0.000 1.137 142 V CB -0.284 31.483 31.823 -0.094 0.000 1.290 142 V HN 0.711 nan 8.190 nan 0.000 0.486 143 T N 2.683 117.338 114.554 0.168 0.000 2.939 143 T HA 0.030 4.377 4.350 -0.004 0.000 0.312 143 T C 0.734 175.500 174.700 0.109 0.000 1.064 143 T CA 0.749 62.938 62.100 0.149 0.000 1.136 143 T CB -0.018 68.983 68.868 0.222 0.000 1.035 143 T HN 0.709 nan 8.240 nan 0.000 0.538 144 Y N -0.960 119.234 120.300 -0.175 0.000 4.784 144 Y HA -0.367 4.181 4.550 -0.003 0.000 0.278 144 Y C 2.218 177.820 175.900 -0.496 0.000 0.980 144 Y CA 0.916 58.718 58.100 -0.497 0.000 1.845 144 Y CB -2.300 35.502 38.460 -1.097 0.000 1.177 144 Y HN 0.965 nan 8.280 nan 0.000 0.460 145 C N 0.772 120.095 119.300 0.038 0.000 2.410 145 C HA -0.112 4.346 4.460 -0.004 0.000 0.281 145 C C 1.680 176.835 174.990 0.276 0.000 1.318 145 C CA 1.558 60.722 59.018 0.243 0.000 1.776 145 C CB -0.930 27.009 27.740 0.332 0.000 1.942 145 C HN 0.783 nan 8.230 nan 0.000 0.508 146 N N -0.314 118.514 118.700 0.213 0.000 2.307 146 N HA 0.117 4.855 4.740 -0.004 0.000 0.248 146 N C 0.641 176.249 175.510 0.164 0.000 1.322 146 N CA 0.423 53.602 53.050 0.216 0.000 0.861 146 N CB -0.849 37.799 38.487 0.268 0.000 1.303 146 N HN 0.389 nan 8.380 nan 0.000 0.498 147 S N 0.682 116.461 115.700 0.132 0.000 2.383 147 S HA -0.043 4.425 4.470 -0.004 0.000 0.229 147 S C 1.575 176.269 174.600 0.157 0.000 1.030 147 S CA 0.741 58.995 58.200 0.090 0.000 1.002 147 S CB -0.068 63.097 63.200 -0.058 0.000 0.829 147 S HN 0.226 nan 8.310 nan 0.000 0.467 148 I N 2.027 122.728 120.570 0.219 0.000 2.439 148 I HA -0.026 4.142 4.170 -0.004 0.000 0.251 148 I C 2.304 178.512 176.117 0.151 0.000 1.139 148 I CA 0.746 62.161 61.300 0.193 0.000 1.438 148 I CB -1.698 36.424 38.000 0.203 0.000 1.085 148 I HN 0.166 nan 8.210 nan 0.000 0.427 149 S N 0.781 116.570 115.700 0.148 0.000 2.356 149 S HA -0.112 4.356 4.470 -0.004 0.000 0.223 149 S C 2.251 176.926 174.600 0.124 0.000 1.032 149 S CA 1.277 59.548 58.200 0.120 0.000 1.005 149 S CB -0.443 62.819 63.200 0.103 0.000 0.867 149 S HN 0.287 nan 8.310 nan 0.000 0.449 150 V N 2.184 122.173 119.914 0.126 0.000 2.358 150 V HA -0.152 3.966 4.120 -0.004 0.000 0.246 150 V C 2.683 178.866 176.094 0.148 0.000 1.047 150 V CA 1.527 63.907 62.300 0.133 0.000 1.035 150 V CB -1.367 30.533 31.823 0.127 0.000 0.658 150 V HN 0.533 nan 8.190 nan 0.000 0.452 151 A N -0.031 122.865 122.820 0.126 0.000 1.908 151 A HA -0.251 4.067 4.320 -0.004 0.000 0.218 151 A C 2.193 179.839 177.584 0.104 0.000 1.181 151 A CA 1.950 54.052 52.037 0.107 0.000 0.627 151 A CB -0.465 18.599 19.000 0.107 0.000 0.818 151 A HN 0.634 nan 8.150 nan 0.000 0.445 152 E N -1.394 118.878 120.200 0.120 0.000 2.058 152 E HA -0.259 4.089 4.350 -0.004 0.000 0.194 152 E C 2.017 178.684 176.600 0.112 0.000 0.997 152 E CA 1.535 58.000 56.400 0.108 0.000 0.801 152 E CB -0.341 29.428 29.700 0.115 0.000 0.746 152 E HN 0.827 nan 8.360 nan 0.000 0.450 153 H N 0.410 119.503 119.070 0.039 0.000 2.387 153 H HA -0.099 4.455 4.556 -0.004 0.000 0.299 153 H C 2.010 177.342 175.328 0.005 0.000 1.099 153 H CA 1.394 57.460 56.048 0.030 0.000 1.315 153 H CB -0.054 29.738 29.762 0.050 0.000 1.380 153 H HN -0.067 nan 8.280 nan 0.000 0.513 154 V N -0.663 119.315 119.914 0.106 0.000 2.255 154 V HA -0.253 3.864 4.120 -0.004 0.000 0.247 154 V C 2.404 178.466 176.094 -0.054 0.000 1.051 154 V CA 1.778 64.087 62.300 0.015 0.000 1.018 154 V CB -0.532 31.313 31.823 0.037 0.000 0.641 154 V HN 0.313 nan 8.190 nan 0.000 0.445 155 V N -0.628 119.259 119.914 -0.046 0.000 2.548 155 V HA -0.289 3.828 4.120 -0.004 0.000 0.249 155 V C 2.236 178.244 176.094 -0.142 0.000 1.055 155 V CA 2.189 64.421 62.300 -0.113 0.000 1.065 155 V CB -0.568 31.208 31.823 -0.079 0.000 0.681 155 V HN 0.551 nan 8.190 nan 0.000 0.462 156 M N -0.370 119.173 119.600 -0.095 0.000 2.065 156 M HA -0.253 4.225 4.480 -0.004 0.000 0.259 156 M C 2.280 178.504 176.300 -0.125 0.000 1.069 156 M CA 2.203 57.441 55.300 -0.102 0.000 1.110 156 M CB -0.170 32.363 32.600 -0.112 0.000 1.328 156 M HN 0.237 nan 8.290 nan 0.000 0.405 157 M N -0.053 119.451 119.600 -0.159 0.000 2.149 157 M HA -0.232 4.246 4.480 -0.004 0.000 0.261 157 M C 2.037 178.255 176.300 -0.137 0.000 1.064 157 M CA 1.633 56.845 55.300 -0.146 0.000 1.102 157 M CB -0.641 31.860 32.600 -0.164 0.000 1.369 157 M HN 0.386 nan 8.290 nan 0.000 0.408 158 I N 0.097 120.570 120.570 -0.161 0.000 2.315 158 I HA -0.275 3.893 4.170 -0.004 0.000 0.248 158 I C 2.251 178.221 176.117 -0.245 0.000 1.117 158 I CA 1.203 62.382 61.300 -0.202 0.000 1.404 158 I CB -0.291 37.582 38.000 -0.212 0.000 1.071 158 I HN 0.282 nan 8.210 nan 0.000 0.419 159 L N -0.218 120.868 121.223 -0.228 0.000 2.056 159 L HA -0.166 4.172 4.340 -0.004 0.000 0.207 159 L C 2.649 179.441 176.870 -0.130 0.000 1.078 159 L CA 1.194 55.900 54.840 -0.222 0.000 0.749 159 L CB -0.378 41.550 42.059 -0.219 0.000 0.901 159 L HN 0.140 nan 8.230 nan 0.000 0.433 160 S N -0.244 115.423 115.700 -0.055 0.000 2.371 160 S HA -0.065 4.403 4.470 -0.004 0.000 0.224 160 S C 1.950 176.591 174.600 0.069 0.000 1.029 160 S CA 0.936 59.185 58.200 0.083 0.000 0.978 160 S CB -0.191 63.093 63.200 0.140 0.000 0.833 160 S HN 0.264 nan 8.310 nan 0.000 0.466 161 L N 1.000 122.219 121.223 -0.007 0.000 2.017 161 L HA -0.073 4.265 4.340 -0.004 0.000 0.208 161 L C 2.337 179.184 176.870 -0.039 0.000 1.073 161 L CA 1.018 55.882 54.840 0.039 0.000 0.745 161 L CB -0.659 41.416 42.059 0.028 0.000 0.894 161 L HN 0.217 nan 8.230 nan 0.000 0.432 162 V N -0.119 119.617 119.914 -0.297 0.000 2.379 162 V HA -0.205 3.913 4.120 -0.004 0.000 0.245 162 V C 2.211 178.281 176.094 -0.040 0.000 1.044 162 V CA 1.584 63.646 62.300 -0.396 0.000 1.036 162 V CB -0.532 30.994 31.823 -0.496 0.000 0.664 162 V HN 0.435 nan 8.190 nan 0.000 0.453 163 R N 0.240 120.725 120.500 -0.025 0.000 2.310 163 R HA 0.120 4.457 4.340 -0.004 0.000 0.202 163 R C 0.775 177.140 176.300 0.108 0.000 0.933 163 R CA 0.293 56.408 56.100 0.024 0.000 1.054 163 R CB -0.364 29.914 30.300 -0.038 0.000 0.985 163 R HN 0.495 nan 8.270 nan 0.000 0.489 164 N N -0.091 118.721 118.700 0.186 0.000 2.727 164 N HA -0.271 4.467 4.740 -0.004 0.000 0.249 164 N C 0.278 175.949 175.510 0.269 0.000 1.048 164 N CA 0.284 53.491 53.050 0.261 0.000 0.714 164 N CB -1.134 37.526 38.487 0.287 0.000 0.959 164 N HN 0.340 nan 8.380 nan 0.000 0.544 165 Y N 0.252 120.598 120.300 0.078 0.000 2.145 165 Y HA -0.046 4.502 4.550 -0.004 0.000 0.286 165 Y C 1.758 177.715 175.900 0.096 0.000 1.145 165 Y CA 2.098 60.235 58.100 0.061 0.000 1.148 165 Y CB -0.545 37.922 38.460 0.011 0.000 0.981 165 Y HN 0.390 nan 8.280 nan 0.000 0.507 166 L N -0.039 121.232 121.223 0.079 0.000 1.994 166 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 166 L C -0.276 176.604 176.870 0.016 0.000 1.071 166 L CA 1.527 56.328 54.840 -0.065 0.000 0.745 166 L CB -2.030 40.001 42.059 -0.048 0.000 0.892 166 L HN 0.142 nan 8.230 nan 0.000 0.431 167 P HA -0.089 nan 4.420 nan 0.000 0.217 167 P C 1.792 179.176 177.300 0.140 0.000 1.150 167 P CA 1.256 64.369 63.100 0.021 0.000 0.832 167 P CB 0.065 31.811 31.700 0.078 0.000 0.787 168 S N -1.140 114.718 115.700 0.264 0.000 2.365 168 S HA -0.248 4.220 4.470 -0.004 0.000 0.225 168 S C 1.960 176.723 174.600 0.272 0.000 1.039 168 S CA 1.769 60.160 58.200 0.319 0.000 1.033 168 S CB -1.178 62.184 63.200 0.270 0.000 0.887 168 S HN 0.337 nan 8.310 nan 0.000 0.447 169 H N 1.155 120.283 119.070 0.096 0.000 2.389 169 H HA 0.062 4.616 4.556 -0.004 0.000 0.299 169 H C 1.966 177.298 175.328 0.006 0.000 1.081 169 H CA 1.768 57.827 56.048 0.019 0.000 1.345 169 H CB -0.189 29.461 29.762 -0.187 0.000 1.393 169 H HN 0.421 nan 8.280 nan 0.000 0.520 170 E N -0.524 119.600 120.200 -0.127 0.000 2.110 170 E HA -0.202 4.145 4.350 -0.004 0.000 0.193 170 E C 1.856 178.344 176.600 -0.187 0.000 0.988 170 E CA 1.298 57.556 56.400 -0.237 0.000 0.804 170 E CB -0.254 29.291 29.700 -0.258 0.000 0.745 170 E HN 0.596 nan 8.360 nan 0.000 0.458 171 W N 0.768 122.024 121.300 -0.074 0.000 2.335 171 W HA -0.223 4.435 4.660 -0.004 0.000 0.311 171 W C 2.597 179.089 176.519 -0.044 0.000 1.213 171 W CA 0.975 58.294 57.345 -0.043 0.000 1.274 171 W CB -0.357 29.086 29.460 -0.029 0.000 1.148 171 W HN 0.100 nan 8.180 nan 0.000 0.498 172 A N 0.376 123.281 122.820 0.142 0.000 1.858 172 A HA -0.209 4.108 4.320 -0.004 0.000 0.216 172 A C 1.986 179.580 177.584 0.017 0.000 1.190 172 A CA 1.697 53.791 52.037 0.094 0.000 0.617 172 A CB -0.870 18.179 19.000 0.080 0.000 0.827 172 A HN 0.247 nan 8.150 nan 0.000 0.443 173 R N -0.511 119.894 120.500 -0.157 0.000 2.159 173 R HA -0.088 4.249 4.340 -0.004 0.000 0.237 173 R C 1.283 177.550 176.300 -0.055 0.000 1.131 173 R CA 1.561 57.567 56.100 -0.157 0.000 0.982 173 R CB -0.155 29.978 30.300 -0.278 0.000 0.868 173 R HN 0.465 nan 8.270 nan 0.000 0.453 174 K N -1.292 119.094 120.400 -0.023 0.000 2.372 174 K HA 0.101 4.418 4.320 -0.004 0.000 0.200 174 K C 0.590 177.235 176.600 0.075 0.000 1.022 174 K CA 0.498 56.787 56.287 0.004 0.000 1.125 174 K CB 1.175 33.648 32.500 -0.045 0.000 0.855 174 K HN 0.342 nan 8.250 nan 0.000 0.524 175 G N 0.830 109.696 108.800 0.110 0.000 2.159 175 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.227 175 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.227 175 G C 0.383 175.403 174.900 0.201 0.000 0.986 175 G CA -0.214 44.964 45.100 0.130 0.000 0.651 175 G HN 0.477 nan 8.290 nan 0.000 0.523 176 G N -2.093 106.883 108.800 0.292 0.000 2.525 176 G HA2 0.526 4.484 3.960 -0.004 0.000 0.287 176 G HA3 0.526 4.484 3.960 -0.004 0.000 0.287 176 G C 0.492 175.624 174.900 0.386 0.000 1.350 176 G CA 0.258 45.579 45.100 0.368 0.000 1.039 176 G HN 0.521 nan 8.290 nan 0.000 0.513 177 W N -1.312 119.969 121.300 -0.032 0.000 5.384 177 W HA 0.002 4.660 4.660 -0.004 0.000 0.169 177 W C -0.167 176.197 176.519 -0.257 0.000 2.358 177 W CA 0.278 57.572 57.345 -0.086 0.000 2.043 177 W CB 0.144 29.563 29.460 -0.069 0.000 0.884 177 W HN 0.593 nan 8.180 nan 0.000 1.055 178 N N 1.674 120.272 118.700 -0.171 0.000 2.686 178 N HA -0.257 4.480 4.740 -0.004 0.000 0.261 178 N C 0.436 175.614 175.510 -0.553 0.000 1.001 178 N CA 1.053 53.773 53.050 -0.550 0.000 0.764 178 N CB -1.420 36.246 38.487 -1.368 0.000 0.898 178 N HN 0.221 nan 8.380 nan 0.000 0.544 179 I N -0.478 119.857 120.570 -0.392 0.000 2.118 179 I HA -0.361 3.806 4.170 -0.004 0.000 0.241 179 I C 2.369 178.340 176.117 -0.243 0.000 1.070 179 I CA 1.933 63.026 61.300 -0.344 0.000 1.327 179 I CB -0.272 37.590 38.000 -0.230 0.000 1.034 179 I HN 0.618 nan 8.210 nan 0.000 0.405 180 A N -0.106 122.600 122.820 -0.190 0.000 2.066 180 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 180 A C 1.863 179.378 177.584 -0.115 0.000 1.157 180 A CA 1.524 53.486 52.037 -0.126 0.000 0.670 180 A CB -0.470 18.478 19.000 -0.086 0.000 0.804 180 A HN 0.451 nan 8.150 nan 0.000 0.453 181 D N -0.628 119.645 120.400 -0.212 0.000 2.249 181 D HA -0.054 4.584 4.640 -0.004 0.000 0.205 181 D C 1.773 178.096 176.300 0.040 0.000 0.962 181 D CA 0.943 54.887 54.000 -0.093 0.000 0.860 181 D CB -0.166 40.484 40.800 -0.250 0.000 0.955 181 D HN 0.468 nan 8.370 nan 0.000 0.505 182 C N 0.873 120.108 119.300 -0.107 0.000 2.453 182 C HA -0.083 4.374 4.460 -0.004 0.000 0.277 182 C C 2.739 177.760 174.990 0.051 0.000 1.262 182 C CA 0.703 59.747 59.018 0.043 0.000 1.718 182 C CB -0.744 26.963 27.740 -0.056 0.000 2.031 182 C HN 0.314 nan 8.230 nan 0.000 0.480 183 V N 0.030 119.924 119.914 -0.032 0.000 3.621 183 V HA 0.152 4.269 4.120 -0.004 0.000 0.285 183 V C 1.911 177.946 176.094 -0.098 0.000 1.346 183 V CA 1.386 63.644 62.300 -0.071 0.000 1.104 183 V CB -0.741 31.020 31.823 -0.104 0.000 0.913 183 V HN 0.515 nan 8.190 nan 0.000 0.432 184 S N 0.125 115.810 115.700 -0.026 0.000 2.515 184 S HA -0.102 4.365 4.470 -0.004 0.000 0.231 184 S C 1.428 176.025 174.600 -0.006 0.000 0.987 184 S CA 1.386 59.572 58.200 -0.023 0.000 0.936 184 S CB -0.765 62.455 63.200 0.032 0.000 0.766 184 S HN 0.847 nan 8.310 nan 0.000 0.528 185 H N 0.599 119.635 119.070 -0.056 0.000 2.510 185 H HA 0.692 5.246 4.556 -0.004 0.000 0.266 185 H C 0.014 175.259 175.328 -0.139 0.000 1.146 185 H CA 0.143 56.151 56.048 -0.067 0.000 0.993 185 H CB 0.235 30.025 29.762 0.048 0.000 1.727 185 H HN 0.491 nan 8.280 nan 0.000 0.590 186 A N 0.540 123.173 122.820 -0.311 0.000 2.350 186 A HA 0.624 4.942 4.320 -0.004 0.000 0.324 186 A C -1.551 175.682 177.584 -0.586 0.000 1.118 186 A CA -0.438 51.450 52.037 -0.249 0.000 0.783 186 A CB 0.800 19.752 19.000 -0.081 0.000 1.236 186 A HN 0.377 nan 8.150 nan 0.000 0.457 187 Y N -0.065 120.216 120.300 -0.032 0.000 2.638 187 Y HA 0.447 4.995 4.550 -0.004 0.000 0.339 187 Y C -0.369 175.497 175.900 -0.057 0.000 1.084 187 Y CA -0.962 57.112 58.100 -0.043 0.000 1.068 187 Y CB 1.439 39.874 38.460 -0.042 0.000 1.294 187 Y HN 0.592 nan 8.280 nan 0.000 0.480 188 D N 0.768 121.245 120.400 0.128 0.000 2.313 188 D HA 0.114 4.752 4.640 -0.004 0.000 0.247 188 D C 0.708 177.022 176.300 0.024 0.000 1.094 188 D CA -0.291 53.740 54.000 0.052 0.000 0.925 188 D CB 1.583 42.412 40.800 0.048 0.000 1.188 188 D HN 0.418 nan 8.370 nan 0.000 0.430 189 L N 1.245 122.457 121.223 -0.019 0.000 2.156 189 L HA -0.008 4.330 4.340 -0.004 0.000 0.208 189 L C 0.811 177.666 176.870 -0.024 0.000 1.095 189 L CA 1.244 56.043 54.840 -0.068 0.000 0.770 189 L CB -0.567 41.401 42.059 -0.152 0.000 0.914 189 L HN 0.491 nan 8.230 nan 0.000 0.439 190 E N -0.090 120.123 120.200 0.022 0.000 2.708 190 E HA 0.047 4.395 4.350 -0.004 0.000 0.260 190 E C 1.133 177.702 176.600 -0.051 0.000 0.937 190 E CA 0.694 57.097 56.400 0.006 0.000 0.953 190 E CB 0.192 29.902 29.700 0.016 0.000 0.915 190 E HN 0.477 nan 8.360 nan 0.000 0.487 191 A N 3.491 126.224 122.820 -0.145 0.000 3.413 191 A HA -0.264 4.054 4.320 -0.004 0.000 0.268 191 A C 0.579 178.073 177.584 -0.149 0.000 1.128 191 A CA 1.594 53.482 52.037 -0.249 0.000 1.062 191 A CB -1.907 17.038 19.000 -0.092 0.000 1.121 191 A HN 0.671 nan 8.150 nan 0.000 0.895 192 M N 0.797 120.348 119.600 -0.082 0.000 2.226 192 M HA 0.217 4.694 4.480 -0.004 0.000 0.324 192 M C 0.554 176.834 176.300 -0.034 0.000 1.112 192 M CA 0.154 55.457 55.300 0.004 0.000 1.176 192 M CB 0.133 32.733 32.600 0.001 0.000 1.430 192 M HN 0.384 nan 8.290 nan 0.000 0.462 193 H N 1.208 120.371 119.070 0.156 0.000 2.668 193 H HA 0.322 4.876 4.556 -0.004 0.000 0.303 193 H C -0.951 174.444 175.328 0.111 0.000 1.074 193 H CA -0.259 55.911 56.048 0.203 0.000 1.406 193 H CB 0.608 30.430 29.762 0.099 0.000 1.442 193 H HN 0.290 nan 8.280 nan 0.000 0.482 194 V N 3.281 123.336 119.914 0.235 0.000 2.384 194 V HA 0.399 4.516 4.120 -0.004 0.000 0.287 194 V C 0.677 176.902 176.094 0.218 0.000 1.020 194 V CA -0.811 61.584 62.300 0.157 0.000 0.850 194 V CB 1.768 33.642 31.823 0.084 0.000 0.987 194 V HN 0.904 nan 8.190 nan 0.000 0.436 195 G N 1.711 110.594 108.800 0.138 0.000 2.415 195 G HA2 0.558 4.515 3.960 -0.004 0.000 0.327 195 G HA3 0.558 4.515 3.960 -0.004 0.000 0.327 195 G C -0.587 174.400 174.900 0.144 0.000 1.182 195 G CA -0.418 44.775 45.100 0.155 0.000 0.924 195 G HN 0.582 nan 8.290 nan 0.000 0.470 196 T N 0.916 115.579 114.554 0.183 0.000 2.794 196 T HA 0.424 4.772 4.350 -0.004 0.000 0.280 196 T C -0.216 174.585 174.700 0.169 0.000 0.987 196 T CA -0.355 61.843 62.100 0.163 0.000 0.993 196 T CB 1.161 70.120 68.868 0.152 0.000 0.939 196 T HN 0.256 nan 8.240 nan 0.000 0.449 197 V N 5.203 125.201 119.914 0.141 0.000 2.389 197 V HA 0.643 4.761 4.120 -0.004 0.000 0.264 197 V C 0.529 176.699 176.094 0.127 0.000 1.049 197 V CA 0.310 62.679 62.300 0.116 0.000 0.932 197 V CB -0.503 31.399 31.823 0.132 0.000 1.011 197 V HN 1.417 nan 8.190 nan 0.000 0.475 198 A N 4.864 127.779 122.820 0.158 0.000 2.435 198 A HA 0.301 4.618 4.320 -0.004 0.000 0.686 198 A C 0.222 177.907 177.584 0.168 0.000 0.138 198 A CA 0.083 52.221 52.037 0.168 0.000 0.024 198 A CB -1.113 17.950 19.000 0.104 0.000 3.974 198 A HN 2.266 nan 8.150 nan 0.000 0.548 199 A N 2.330 125.249 122.820 0.165 0.000 3.129 199 A HA 0.698 5.015 4.320 -0.004 0.000 0.282 199 A C 1.050 178.666 177.584 0.054 0.000 0.948 199 A CA 1.075 53.162 52.037 0.084 0.000 1.027 199 A CB -0.598 18.390 19.000 -0.020 0.000 1.123 199 A HN 2.553 nan 8.150 nan 0.000 0.485 200 G N -0.139 108.689 108.800 0.047 0.000 2.582 200 G HA2 0.280 4.238 3.960 -0.004 0.000 0.232 200 G HA3 0.280 4.238 3.960 -0.004 0.000 0.232 200 G C 0.921 175.810 174.900 -0.018 0.000 1.458 200 G CA -0.428 44.678 45.100 0.011 0.000 1.062 200 G HN 0.455 nan 8.290 nan 0.000 0.566 201 R N -1.036 119.393 120.500 -0.118 0.000 2.103 201 R HA -0.101 4.237 4.340 -0.004 0.000 0.242 201 R C 2.449 178.722 176.300 -0.045 0.000 1.142 201 R CA 1.499 57.473 56.100 -0.210 0.000 0.960 201 R CB -0.388 29.499 30.300 -0.688 0.000 0.858 201 R HN 0.442 nan 8.270 nan 0.000 0.439 202 I N -0.692 119.860 120.570 -0.031 0.000 2.429 202 I HA -0.049 4.119 4.170 -0.004 0.000 0.247 202 I C 2.606 178.755 176.117 0.052 0.000 1.099 202 I CA 1.020 62.339 61.300 0.031 0.000 1.422 202 I CB -0.576 37.444 38.000 0.033 0.000 1.112 202 I HN 0.239 nan 8.210 nan 0.000 0.430 203 G N 1.346 110.175 108.800 0.048 0.000 2.440 203 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.218 203 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.218 203 G C 1.654 176.584 174.900 0.050 0.000 1.154 203 G CA 0.928 46.065 45.100 0.062 0.000 0.767 203 G HN 0.267 nan 8.290 nan 0.000 0.552 204 L N 0.982 122.228 121.223 0.038 0.000 2.179 204 L HA 0.388 4.726 4.340 -0.004 0.000 0.208 204 L C 2.961 179.865 176.870 0.057 0.000 1.096 204 L CA 1.772 56.627 54.840 0.025 0.000 0.779 204 L CB -0.571 41.501 42.059 0.021 0.000 0.922 204 L HN 0.203 nan 8.230 nan 0.000 0.443 205 A N -0.792 122.078 122.820 0.083 0.000 1.902 205 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 205 A C 2.213 179.848 177.584 0.085 0.000 1.181 205 A CA 1.971 54.069 52.037 0.100 0.000 0.623 205 A CB -1.083 17.996 19.000 0.131 0.000 0.818 205 A HN 0.292 nan 8.150 nan 0.000 0.443 206 V N 0.255 120.214 119.914 0.075 0.000 2.220 206 V HA -0.314 3.804 4.120 -0.004 0.000 0.246 206 V C 2.578 178.710 176.094 0.065 0.000 1.049 206 V CA 2.164 64.503 62.300 0.064 0.000 1.003 206 V CB -0.973 30.884 31.823 0.058 0.000 0.634 206 V HN 0.596 nan 8.190 nan 0.000 0.444 207 L N -0.246 121.014 121.223 0.060 0.000 1.997 207 L HA -0.254 4.084 4.340 -0.004 0.000 0.216 207 L C 2.893 179.801 176.870 0.063 0.000 1.074 207 L CA 1.961 56.836 54.840 0.058 0.000 0.763 207 L CB -0.747 41.328 42.059 0.027 0.000 0.890 207 L HN 0.335 nan 8.230 nan 0.000 0.434 208 R N -0.085 120.450 120.500 0.058 0.000 2.105 208 R HA -0.174 4.164 4.340 -0.004 0.000 0.239 208 R C 2.310 178.662 176.300 0.086 0.000 1.135 208 R CA 1.315 57.452 56.100 0.062 0.000 0.967 208 R CB -0.463 29.872 30.300 0.059 0.000 0.861 208 R HN 0.410 nan 8.270 nan 0.000 0.442 209 R N 0.506 121.069 120.500 0.104 0.000 2.153 209 R HA 0.087 4.424 4.340 -0.004 0.000 0.218 209 R C 2.312 178.760 176.300 0.247 0.000 1.072 209 R CA 0.560 56.751 56.100 0.151 0.000 0.990 209 R CB -0.072 30.307 30.300 0.132 0.000 0.889 209 R HN 0.156 nan 8.270 nan 0.000 0.452 210 L N -0.202 121.126 121.223 0.176 0.000 2.156 210 L HA -0.028 4.309 4.340 -0.004 0.000 0.208 210 L C 2.529 179.558 176.870 0.264 0.000 1.095 210 L CA 0.755 55.727 54.840 0.221 0.000 0.770 210 L CB -0.552 41.553 42.059 0.075 0.000 0.914 210 L HN 0.213 nan 8.230 nan 0.000 0.439 211 A N 1.409 124.316 122.820 0.145 0.000 1.909 211 A HA -0.205 4.113 4.320 -0.004 0.000 0.221 211 A C -0.228 177.389 177.584 0.055 0.000 1.223 211 A CA 2.392 54.479 52.037 0.083 0.000 0.658 211 A CB -2.082 16.947 19.000 0.049 0.000 0.831 211 A HN 0.343 nan 8.150 nan 0.000 0.462 212 P HA 0.061 nan 4.420 nan 0.000 0.249 212 P C 0.345 177.494 177.300 -0.251 0.000 1.241 212 P CA 0.348 63.372 63.100 -0.127 0.000 0.781 212 P CB -0.266 31.319 31.700 -0.190 0.000 1.088 213 F N 0.580 120.501 119.950 -0.050 0.000 2.797 213 F HA 0.089 4.614 4.527 -0.004 0.000 0.302 213 F C 0.554 176.302 175.800 -0.087 0.000 1.130 213 F CA 0.307 58.270 58.000 -0.062 0.000 1.387 213 F CB -0.528 38.436 39.000 -0.060 0.000 1.107 213 F HN -0.113 nan 8.300 nan 0.000 0.577 214 D N 0.111 120.527 120.400 0.027 0.000 2.800 214 D HA -0.143 4.495 4.640 -0.004 0.000 0.232 214 D C -0.048 176.152 176.300 -0.167 0.000 1.137 214 D CA 0.794 54.751 54.000 -0.073 0.000 0.718 214 D CB -1.571 39.178 40.800 -0.085 0.000 1.084 214 D HN 0.168 nan 8.370 nan 0.000 0.432 215 V N -2.463 117.390 119.914 -0.101 0.000 3.214 215 V HA 0.458 4.576 4.120 -0.004 0.000 0.306 215 V C 0.711 176.635 176.094 -0.283 0.000 1.078 215 V CA -0.396 61.789 62.300 -0.190 0.000 1.077 215 V CB 1.142 32.937 31.823 -0.047 0.000 1.121 215 V HN 0.185 nan 8.190 nan 0.000 0.468 216 H N 1.822 120.816 119.070 -0.126 0.000 2.594 216 H HA 0.574 5.127 4.556 -0.004 0.000 0.304 216 H C -0.444 174.936 175.328 0.086 0.000 1.068 216 H CA -0.395 55.588 56.048 -0.108 0.000 1.308 216 H CB 0.994 30.519 29.762 -0.396 0.000 1.409 216 H HN 0.544 nan 8.280 nan 0.000 0.460 217 L N 5.189 126.504 121.223 0.153 0.000 2.265 217 L HA 0.283 4.620 4.340 -0.004 0.000 0.288 217 L C 0.176 177.113 176.870 0.111 0.000 1.058 217 L CA -0.312 54.636 54.840 0.179 0.000 0.809 217 L CB 0.373 42.508 42.059 0.126 0.000 1.179 217 L HN 0.662 nan 8.230 nan 0.000 0.429 218 H N 3.192 122.419 119.070 0.262 0.000 2.621 218 H HA 0.548 5.102 4.556 -0.003 0.000 0.360 218 H C -1.317 174.225 175.328 0.358 0.000 1.163 218 H CA -0.596 55.642 56.048 0.317 0.000 1.194 218 H CB 2.627 32.525 29.762 0.227 0.000 1.649 218 H HN 0.530 nan 8.280 nan 0.000 0.532 219 Y N -1.242 119.230 120.300 0.287 0.000 2.581 219 Y HA 0.486 5.034 4.550 -0.003 0.000 0.337 219 Y C -1.241 174.711 175.900 0.087 0.000 1.108 219 Y CA -0.890 57.319 58.100 0.181 0.000 1.033 219 Y CB 1.648 40.227 38.460 0.197 0.000 1.318 219 Y HN 0.578 nan 8.280 nan 0.000 0.459 220 T N 1.831 116.292 114.554 -0.156 0.000 2.916 220 T HA 0.694 5.042 4.350 -0.004 0.000 0.292 220 T C -1.913 172.797 174.700 0.017 0.000 1.064 220 T CA -0.105 61.736 62.100 -0.433 0.000 1.011 220 T CB 1.642 70.240 68.868 -0.450 0.000 1.152 220 T HN 0.902 nan 8.240 nan 0.000 0.510 221 D N -0.426 120.026 120.400 0.086 0.000 2.769 221 D HA 0.340 4.978 4.640 -0.004 0.000 0.309 221 D C 0.636 177.067 176.300 0.218 0.000 1.315 221 D CA -0.601 53.546 54.000 0.245 0.000 0.780 221 D CB 1.332 42.396 40.800 0.440 0.000 1.312 221 D HN 0.377 nan 8.370 nan 0.000 0.437 222 R N -0.665 119.863 120.500 0.047 0.000 2.081 222 R HA 0.029 4.367 4.340 -0.004 0.000 0.235 222 R C 0.342 176.494 176.300 -0.246 0.000 1.131 222 R CA 1.449 57.438 56.100 -0.185 0.000 0.960 222 R CB 0.008 30.058 30.300 -0.418 0.000 0.856 222 R HN 0.357 nan 8.270 nan 0.000 0.436 223 H N -1.023 118.178 119.070 0.219 0.000 2.865 223 H HA 0.358 4.912 4.556 -0.003 0.000 0.372 223 H C -0.369 174.989 175.328 0.050 0.000 1.173 223 H CA -0.943 55.154 56.048 0.081 0.000 1.147 223 H CB 1.051 30.830 29.762 0.027 0.000 1.805 223 H HN -0.042 nan 8.280 nan 0.000 0.553 224 R N 0.801 121.176 120.500 -0.209 0.000 2.679 224 R HA 0.170 4.507 4.340 -0.004 0.000 0.268 224 R C 0.363 176.706 176.300 0.071 0.000 1.044 224 R CA -0.381 55.588 56.100 -0.218 0.000 1.105 224 R CB 0.621 30.575 30.300 -0.577 0.000 0.989 224 R HN 0.324 nan 8.270 nan 0.000 0.447 225 L N 3.013 124.320 121.223 0.140 0.000 2.476 225 L HA 0.172 4.509 4.340 -0.004 0.000 0.255 225 L C -1.785 175.079 176.870 -0.011 0.000 1.218 225 L CA -1.747 53.096 54.840 0.005 0.000 0.819 225 L CB 0.089 42.061 42.059 -0.146 0.000 1.119 225 L HN 0.346 nan 8.230 nan 0.000 0.485 226 P HA -0.039 nan 4.420 nan 0.000 0.269 226 P C 0.202 177.491 177.300 -0.018 0.000 1.209 226 P CA -0.061 63.026 63.100 -0.021 0.000 0.776 226 P CB 0.476 32.169 31.700 -0.012 0.000 0.876 227 E N 2.046 122.233 120.200 -0.023 0.000 2.160 227 E HA -0.227 4.121 4.350 -0.004 0.000 0.195 227 E C 1.536 178.134 176.600 -0.003 0.000 0.991 227 E CA 1.791 58.183 56.400 -0.014 0.000 0.810 227 E CB -0.101 29.585 29.700 -0.022 0.000 0.742 227 E HN 0.502 nan 8.360 nan 0.000 0.466 228 S N -0.184 115.512 115.700 -0.006 0.000 2.368 228 S HA -0.138 4.330 4.470 -0.004 0.000 0.225 228 S C 2.089 176.690 174.600 0.001 0.000 1.030 228 S CA 1.346 59.545 58.200 -0.001 0.000 0.999 228 S CB -0.538 62.661 63.200 -0.002 0.000 0.844 228 S HN 0.178 nan 8.310 nan 0.000 0.459 229 V N 2.423 122.335 119.914 -0.004 0.000 2.270 229 V HA -0.134 3.983 4.120 -0.004 0.000 0.245 229 V C 2.813 178.901 176.094 -0.010 0.000 1.043 229 V CA 2.120 64.414 62.300 -0.011 0.000 1.014 229 V CB -0.911 30.897 31.823 -0.026 0.000 0.645 229 V HN 0.551 nan 8.190 nan 0.000 0.447 230 E N -0.023 120.176 120.200 -0.001 0.000 2.147 230 E HA -0.302 4.046 4.350 -0.004 0.000 0.199 230 E C 2.250 178.876 176.600 0.043 0.000 1.005 230 E CA 1.595 58.020 56.400 0.042 0.000 0.810 230 E CB -0.152 29.600 29.700 0.086 0.000 0.736 230 E HN 0.581 nan 8.360 nan 0.000 0.460 231 K N 0.431 120.847 120.400 0.026 0.000 2.098 231 K HA -0.109 4.209 4.320 -0.004 0.000 0.203 231 K C 2.204 178.816 176.600 0.020 0.000 1.051 231 K CA 1.080 57.381 56.287 0.024 0.000 0.957 231 K CB 0.016 32.525 32.500 0.015 0.000 0.738 231 K HN 0.175 nan 8.250 nan 0.000 0.447 232 E N 1.275 121.484 120.200 0.014 0.000 2.204 232 E HA -0.172 4.175 4.350 -0.004 0.000 0.194 232 E C 1.275 177.885 176.600 0.017 0.000 0.989 232 E CA 1.005 57.413 56.400 0.013 0.000 0.824 232 E CB -0.001 29.705 29.700 0.010 0.000 0.756 232 E HN 0.253 nan 8.360 nan 0.000 0.477 233 L N 0.628 121.863 121.223 0.020 0.000 2.769 233 L HA 0.243 4.581 4.340 -0.004 0.000 0.240 233 L C -0.390 176.503 176.870 0.039 0.000 1.163 233 L CA -0.262 54.594 54.840 0.026 0.000 0.962 233 L CB -0.464 41.606 42.059 0.019 0.000 1.258 233 L HN 0.033 nan 8.230 nan 0.000 0.513 234 N N 0.888 119.612 118.700 0.041 0.000 2.699 234 N HA -0.196 4.542 4.740 -0.004 0.000 0.256 234 N C -0.506 175.041 175.510 0.062 0.000 0.993 234 N CA 0.285 53.365 53.050 0.049 0.000 0.759 234 N CB -1.264 37.254 38.487 0.051 0.000 0.906 234 N HN 0.308 nan 8.380 nan 0.000 0.541 235 L N -0.028 121.247 121.223 0.087 0.000 2.397 235 L HA 0.257 4.595 4.340 -0.004 0.000 0.271 235 L C 0.745 177.706 176.870 0.151 0.000 1.148 235 L CA -0.039 54.892 54.840 0.151 0.000 0.825 235 L CB 0.830 43.023 42.059 0.224 0.000 1.117 235 L HN 0.123 nan 8.230 nan 0.000 0.456 236 T N 2.327 116.931 114.554 0.082 0.000 2.753 236 T HA 0.135 4.483 4.350 -0.004 0.000 0.297 236 T C -0.290 174.455 174.700 0.076 0.000 0.981 236 T CA -0.367 61.727 62.100 -0.010 0.000 0.956 236 T CB 0.408 69.121 68.868 -0.258 0.000 0.936 236 T HN 0.468 nan 8.240 nan 0.000 0.463 237 W N 5.978 127.180 121.300 -0.162 0.000 2.190 237 W HA 0.216 4.875 4.660 -0.002 0.000 0.330 237 W C -1.017 175.199 176.519 -0.505 0.000 1.299 237 W CA -0.087 56.986 57.345 -0.453 0.000 1.215 237 W CB 0.380 29.654 29.460 -0.310 0.000 1.147 237 W HN 0.603 nan 8.180 nan 0.000 0.563 238 H N 3.727 121.998 119.070 -1.332 0.000 2.717 238 H HA 0.355 4.909 4.556 -0.004 0.000 0.366 238 H C 0.409 174.687 175.328 -1.749 0.000 1.132 238 H CA 0.053 55.405 56.048 -1.160 0.000 1.180 238 H CB 2.143 31.528 29.762 -0.628 0.000 1.678 238 H HN 0.544 nan 8.280 nan 0.000 0.537 239 A N 2.417 124.641 122.820 -0.994 0.000 1.984 239 A HA 0.009 4.327 4.320 -0.004 0.000 0.214 239 A C 1.139 178.481 177.584 -0.403 0.000 1.173 239 A CA 1.276 52.934 52.037 -0.631 0.000 0.673 239 A CB 0.037 18.965 19.000 -0.120 0.000 0.830 239 A HN 0.670 nan 8.150 nan 0.000 0.453 240 T N -4.771 109.572 114.554 -0.352 0.000 2.930 240 T HA 0.561 4.909 4.350 -0.004 0.000 0.290 240 T C 0.611 175.071 174.700 -0.401 0.000 1.052 240 T CA -0.682 61.242 62.100 -0.293 0.000 1.017 240 T CB 1.780 70.526 68.868 -0.205 0.000 1.137 240 T HN 0.199 nan 8.240 nan 0.000 0.511 241 R N 0.203 120.438 120.500 -0.442 0.000 2.062 241 R HA -0.043 4.295 4.340 -0.004 0.000 0.231 241 R C 2.155 177.844 176.300 -1.017 0.000 1.136 241 R CA 1.613 57.248 56.100 -0.775 0.000 0.948 241 R CB -0.447 29.456 30.300 -0.662 0.000 0.845 241 R HN 0.723 nan 8.270 nan 0.000 0.430 242 E N 0.593 120.433 120.200 -0.600 0.000 2.271 242 E HA -0.261 4.087 4.350 -0.004 0.000 0.209 242 E C 1.351 177.750 176.600 -0.335 0.000 1.046 242 E CA 1.886 58.077 56.400 -0.349 0.000 0.840 242 E CB -0.288 29.305 29.700 -0.179 0.000 0.738 242 E HN 0.359 nan 8.360 nan 0.000 0.470 243 D N -1.420 118.765 120.400 -0.358 0.000 2.213 243 D HA 0.049 4.687 4.640 -0.004 0.000 0.205 243 D C 1.706 177.753 176.300 -0.422 0.000 0.961 243 D CA 0.617 54.463 54.000 -0.257 0.000 0.853 243 D CB 0.094 40.817 40.800 -0.128 0.000 0.967 243 D HN 0.133 nan 8.370 nan 0.000 0.496 244 M N -0.963 118.213 119.600 -0.706 0.000 2.287 244 M HA -0.093 4.385 4.480 -0.004 0.000 0.266 244 M C 1.209 177.120 176.300 -0.649 0.000 1.079 244 M CA 0.783 55.468 55.300 -1.025 0.000 1.146 244 M CB 0.028 32.111 32.600 -0.863 0.000 1.374 244 M HN 0.039 nan 8.290 nan 0.000 0.435 245 Y N 0.577 120.533 120.300 -0.573 0.000 2.128 245 Y HA -0.115 4.433 4.550 -0.004 0.000 0.284 245 Y C -0.588 174.944 175.900 -0.613 0.000 1.154 245 Y CA 1.094 58.741 58.100 -0.754 0.000 1.149 245 Y CB -2.683 35.163 38.460 -1.022 0.000 0.976 245 Y HN 0.290 nan 8.280 nan 0.000 0.505 246 P HA -0.145 nan 4.420 nan 0.000 0.221 246 P C 1.551 178.703 177.300 -0.246 0.000 1.145 246 P CA 1.931 64.899 63.100 -0.221 0.000 0.795 246 P CB -0.164 31.437 31.700 -0.165 0.000 0.775 247 V N -5.764 113.946 119.914 -0.339 0.000 3.647 247 V HA 0.202 4.320 4.120 -0.004 0.000 0.279 247 V C 0.484 176.318 176.094 -0.435 0.000 1.314 247 V CA -0.148 61.912 62.300 -0.400 0.000 1.125 247 V CB -1.223 30.350 31.823 -0.418 0.000 0.907 247 V HN -0.077 nan 8.190 nan 0.000 0.434 248 C N 1.858 120.958 119.300 -0.333 0.000 2.341 248 C HA 0.483 4.941 4.460 -0.004 0.000 0.338 248 C C 1.463 176.424 174.990 -0.048 0.000 1.257 248 C CA -0.349 58.552 59.018 -0.195 0.000 1.883 248 C CB 1.105 28.727 27.740 -0.196 0.000 2.334 248 C HN 0.536 nan 8.230 nan 0.000 0.524 249 D N 0.848 121.287 120.400 0.065 0.000 2.183 249 D HA 0.007 4.645 4.640 -0.004 0.000 0.205 249 D C 0.183 176.595 176.300 0.187 0.000 0.962 249 D CA 1.400 55.466 54.000 0.110 0.000 0.849 249 D CB 0.404 41.281 40.800 0.127 0.000 0.978 249 D HN 0.329 nan 8.370 nan 0.000 0.488 250 V N 1.639 121.638 119.914 0.142 0.000 2.531 250 V HA 0.282 4.399 4.120 -0.004 0.000 0.301 250 V C -0.170 175.987 176.094 0.105 0.000 1.034 250 V CA -0.771 61.618 62.300 0.149 0.000 0.865 250 V CB 2.655 34.517 31.823 0.065 0.000 0.995 250 V HN -0.245 nan 8.190 nan 0.000 0.424 251 V N 3.210 123.203 119.914 0.131 0.000 2.409 251 V HA 0.518 4.635 4.120 -0.004 0.000 0.291 251 V C 0.172 176.323 176.094 0.095 0.000 1.020 251 V CA -0.326 62.052 62.300 0.130 0.000 0.848 251 V CB 1.873 33.810 31.823 0.190 0.000 0.990 251 V HN 0.915 nan 8.190 nan 0.000 0.430 252 T N 6.668 121.270 114.554 0.081 0.000 2.771 252 T HA 0.684 5.032 4.350 -0.004 0.000 0.281 252 T C -0.713 174.035 174.700 0.080 0.000 0.982 252 T CA -0.313 61.815 62.100 0.048 0.000 0.978 252 T CB 0.279 69.166 68.868 0.033 0.000 0.930 252 T HN 0.440 nan 8.240 nan 0.000 0.447 253 L N 5.820 127.082 121.223 0.065 0.000 2.272 253 L HA 0.565 4.903 4.340 -0.004 0.000 0.289 253 L C 0.619 177.531 176.870 0.071 0.000 1.032 253 L CA -0.652 54.242 54.840 0.090 0.000 0.810 253 L CB 1.038 43.158 42.059 0.101 0.000 1.205 253 L HN 0.588 nan 8.230 nan 0.000 0.422 254 N N 2.076 120.823 118.700 0.079 0.000 2.622 254 N HA 0.068 4.805 4.740 -0.004 0.000 0.304 254 N C 1.101 176.648 175.510 0.062 0.000 1.844 254 N CA -0.047 53.043 53.050 0.067 0.000 0.886 254 N CB 0.835 39.362 38.487 0.067 0.000 1.366 254 N HN 0.966 nan 8.380 nan 0.000 0.491 255 C N -0.046 119.292 119.300 0.062 0.000 2.357 255 C HA -0.227 4.230 4.460 -0.004 0.000 0.231 255 C C -0.769 174.247 174.990 0.043 0.000 1.019 255 C CA 1.062 60.112 59.018 0.054 0.000 1.918 255 C CB -2.620 25.149 27.740 0.049 0.000 2.095 255 C HN 0.412 nan 8.230 nan 0.000 0.403 264 M N 3.509 123.114 119.600 0.009 0.000 2.331 264 M HA 0.202 4.680 4.480 -0.004 0.000 0.266 264 M C 0.113 176.372 176.300 -0.069 0.000 1.055 264 M CA 0.048 55.265 55.300 -0.138 0.000 1.048 264 M CB 0.838 33.406 32.600 -0.054 0.000 1.460 264 M HN 0.219 nan 8.290 nan 0.000 0.519 265 I N 3.474 124.033 120.570 -0.018 0.000 2.294 265 I HA 0.132 4.299 4.170 -0.004 0.000 0.295 265 I C -0.292 175.776 176.117 -0.082 0.000 1.098 265 I CA 0.162 61.426 61.300 -0.060 0.000 1.277 265 I CB -1.127 36.822 38.000 -0.085 0.000 1.434 265 I HN 0.339 nan 8.210 nan 0.000 0.498 266 N N 3.985 122.627 118.700 -0.097 0.000 3.229 266 N HA 0.300 5.037 4.740 -0.004 0.000 0.315 266 N C 0.349 175.805 175.510 -0.090 0.000 1.520 266 N CA -0.745 52.256 53.050 -0.081 0.000 0.769 266 N CB 0.623 39.071 38.487 -0.065 0.000 1.766 266 N HN 0.189 nan 8.380 nan 0.000 0.618 267 D N -0.388 119.974 120.400 -0.064 0.000 2.158 267 D HA -0.164 4.474 4.640 -0.004 0.000 0.197 267 D C 0.805 177.079 176.300 -0.043 0.000 0.995 267 D CA 1.331 55.298 54.000 -0.056 0.000 0.846 267 D CB 0.193 40.972 40.800 -0.035 0.000 0.941 267 D HN 0.510 nan 8.370 nan 0.000 0.456 268 E N 0.164 120.344 120.200 -0.033 0.000 2.047 268 E HA -0.101 4.247 4.350 -0.004 0.000 0.191 268 E C 2.380 178.984 176.600 0.006 0.000 0.987 268 E CA 1.215 57.605 56.400 -0.015 0.000 0.799 268 E CB -0.396 29.292 29.700 -0.019 0.000 0.752 268 E HN 0.434 nan 8.360 nan 0.000 0.449 269 T N -0.779 113.777 114.554 0.003 0.000 3.023 269 T HA 0.037 4.385 4.350 -0.004 0.000 0.266 269 T C 2.130 176.916 174.700 0.143 0.000 1.093 269 T CA 0.294 62.444 62.100 0.083 0.000 1.129 269 T CB -0.305 68.624 68.868 0.102 0.000 0.899 269 T HN 0.019 nan 8.240 nan 0.000 0.491 270 L N 0.416 121.628 121.223 -0.017 0.000 2.362 270 L HA 0.031 4.368 4.340 -0.004 0.000 0.219 270 L C 2.715 179.635 176.870 0.084 0.000 1.134 270 L CA 0.967 55.745 54.840 -0.104 0.000 0.807 270 L CB -0.464 41.417 42.059 -0.297 0.000 0.927 270 L HN 0.255 nan 8.230 nan 0.000 0.447 271 K N 0.180 120.622 120.400 0.069 0.000 2.211 271 K HA -0.146 4.172 4.320 -0.004 0.000 0.204 271 K C 1.879 178.539 176.600 0.098 0.000 1.047 271 K CA 1.063 57.388 56.287 0.063 0.000 0.935 271 K CB -0.138 32.382 32.500 0.033 0.000 0.728 271 K HN 0.360 nan 8.250 nan 0.000 0.452 272 L N -0.011 121.313 121.223 0.168 0.000 2.395 272 L HA 0.012 4.350 4.340 -0.004 0.000 0.218 272 L C 0.398 177.299 176.870 0.051 0.000 1.130 272 L CA 0.046 54.948 54.840 0.104 0.000 0.826 272 L CB -0.113 42.028 42.059 0.137 0.000 0.941 272 L HN -0.048 nan 8.230 nan 0.000 0.451 273 F N 0.878 120.787 119.950 -0.069 0.000 2.412 273 F HA 0.182 4.707 4.527 -0.004 0.000 0.348 273 F C 1.006 176.752 175.800 -0.090 0.000 1.102 273 F CA -0.785 57.155 58.000 -0.099 0.000 1.196 273 F CB 0.249 39.153 39.000 -0.160 0.000 1.144 273 F HN -0.188 nan 8.300 nan 0.000 0.541 274 K N 3.053 123.470 120.400 0.028 0.000 2.550 274 K HA -0.073 4.245 4.320 -0.004 0.000 0.280 274 K C 0.535 177.127 176.600 -0.012 0.000 0.987 274 K CA -0.118 56.159 56.287 -0.016 0.000 1.048 274 K CB 0.370 32.840 32.500 -0.050 0.000 0.879 274 K HN 0.615 nan 8.250 nan 0.000 0.491 275 R N 2.575 123.052 120.500 -0.037 0.000 2.502 275 R HA -0.056 4.281 4.340 -0.004 0.000 0.292 275 R C 0.456 176.689 176.300 -0.112 0.000 0.998 275 R CA 1.326 57.389 56.100 -0.061 0.000 1.056 275 R CB -0.190 30.080 30.300 -0.049 0.000 0.939 275 R HN 0.945 nan 8.270 nan 0.000 0.411 276 G N 2.270 110.974 108.800 -0.160 0.000 2.147 276 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.244 276 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.244 276 G C 0.091 174.733 174.900 -0.429 0.000 1.005 276 G CA 0.132 45.057 45.100 -0.291 0.000 0.713 276 G HN 0.923 nan 8.290 nan 0.000 0.515 277 A N -0.783 121.874 122.820 -0.272 0.000 2.366 277 A HA 0.736 5.053 4.320 -0.004 0.000 0.249 277 A C -0.113 177.246 177.584 -0.375 0.000 1.084 277 A CA -0.062 51.870 52.037 -0.174 0.000 0.794 277 A CB 0.486 19.535 19.000 0.081 0.000 1.034 277 A HN 0.725 nan 8.150 nan 0.000 0.491 278 Y N -0.342 119.960 120.300 0.004 0.000 2.446 278 Y HA 0.636 5.184 4.550 -0.004 0.000 0.338 278 Y C 0.165 176.057 175.900 -0.013 0.000 1.055 278 Y CA -0.499 57.590 58.100 -0.018 0.000 1.101 278 Y CB 1.631 40.069 38.460 -0.037 0.000 1.221 278 Y HN 0.430 nan 8.280 nan 0.000 0.460 279 I N 2.907 123.516 120.570 0.066 0.000 2.498 279 I HA 0.476 4.644 4.170 -0.004 0.000 0.290 279 I C -1.250 174.718 176.117 -0.247 0.000 1.032 279 I CA -1.046 60.242 61.300 -0.020 0.000 1.073 279 I CB 1.956 39.957 38.000 0.001 0.000 1.251 279 I HN 0.232 nan 8.210 nan 0.000 0.426 280 V N 4.989 124.765 119.914 -0.229 0.000 2.487 280 V HA 0.426 4.544 4.120 -0.004 0.000 0.298 280 V C -0.511 175.425 176.094 -0.264 0.000 1.028 280 V CA -0.601 61.492 62.300 -0.345 0.000 0.860 280 V CB 1.876 33.586 31.823 -0.188 0.000 0.991 280 V HN 0.697 nan 8.190 nan 0.000 0.427 281 N N 2.709 121.191 118.700 -0.363 0.000 2.576 281 N HA 0.271 5.009 4.740 -0.004 0.000 0.269 281 N C 0.333 175.794 175.510 -0.081 0.000 1.058 281 N CA -0.165 52.796 53.050 -0.147 0.000 0.860 281 N CB 1.895 40.350 38.487 -0.054 0.000 1.249 281 N HN 0.703 nan 8.380 nan 0.000 0.525 282 T N -0.079 114.471 114.554 -0.006 0.000 3.176 282 T HA 0.435 4.783 4.350 -0.004 0.000 0.263 282 T C 1.099 175.835 174.700 0.059 0.000 1.021 282 T CA 0.170 62.300 62.100 0.050 0.000 0.905 282 T CB 0.496 69.422 68.868 0.096 0.000 1.057 282 T HN 0.306 nan 8.240 nan 0.000 0.558 283 A N 1.926 124.778 122.820 0.052 0.000 1.922 283 A HA 0.553 4.870 4.320 -0.004 0.000 0.216 283 A C 1.020 178.633 177.584 0.048 0.000 1.370 283 A CA 0.121 52.192 52.037 0.056 0.000 0.627 283 A CB 0.350 19.387 19.000 0.063 0.000 1.060 283 A HN 0.302 nan 8.150 nan 0.000 0.487 284 R N -1.539 119.001 120.500 0.066 0.000 2.621 284 R HA 0.382 4.720 4.340 -0.004 0.000 0.284 284 R C 1.046 177.418 176.300 0.120 0.000 0.998 284 R CA 0.178 56.319 56.100 0.069 0.000 0.895 284 R CB 1.312 31.648 30.300 0.060 0.000 1.195 284 R HN 0.418 nan 8.270 nan 0.000 0.450 285 G N 2.273 111.157 108.800 0.140 0.000 2.672 285 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.218 285 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.218 285 G C 1.012 176.023 174.900 0.185 0.000 1.238 285 G CA 0.870 46.101 45.100 0.219 0.000 0.791 285 G HN 0.515 nan 8.290 nan 0.000 0.606 286 K N -0.025 120.421 120.400 0.076 0.000 2.360 286 K HA 0.089 4.407 4.320 -0.004 0.000 0.201 286 K C 2.390 179.001 176.600 0.018 0.000 1.046 286 K CA 0.297 56.545 56.287 -0.066 0.000 0.940 286 K CB -0.221 32.132 32.500 -0.244 0.000 0.748 286 K HN 0.346 nan 8.250 nan 0.000 0.465 287 L N 0.498 121.770 121.223 0.082 0.000 2.079 287 L HA -0.168 4.170 4.340 -0.004 0.000 0.210 287 L C 0.217 177.154 176.870 0.112 0.000 1.081 287 L CA 0.912 55.810 54.840 0.097 0.000 0.752 287 L CB 0.121 42.247 42.059 0.112 0.000 0.896 287 L HN 0.183 nan 8.230 nan 0.000 0.433 288 C N 0.413 119.824 119.300 0.185 0.000 2.298 288 C HA 0.263 4.721 4.460 -0.004 0.000 0.323 288 C C -0.014 175.099 174.990 0.205 0.000 1.284 288 C CA -1.454 57.664 59.018 0.167 0.000 1.577 288 C CB 0.425 28.268 27.740 0.171 0.000 2.249 288 C HN 0.332 nan 8.230 nan 0.000 0.497 289 D N 1.932 122.389 120.400 0.095 0.000 2.520 289 D HA -0.025 4.613 4.640 -0.004 0.000 0.243 289 D C 1.594 177.977 176.300 0.137 0.000 1.160 289 D CA 0.398 54.438 54.000 0.066 0.000 0.877 289 D CB 0.689 41.503 40.800 0.023 0.000 1.150 289 D HN 0.558 nan 8.370 nan 0.000 0.494 290 R N 3.183 123.697 120.500 0.023 0.000 2.115 290 R HA -0.225 4.113 4.340 -0.004 0.000 0.239 290 R C 0.715 177.119 176.300 0.173 0.000 1.133 290 R CA 2.192 58.233 56.100 -0.099 0.000 0.935 290 R CB -0.097 29.978 30.300 -0.376 0.000 0.853 290 R HN 0.632 nan 8.270 nan 0.000 0.433 291 D N -0.257 120.171 120.400 0.046 0.000 2.194 291 D HA -0.053 4.584 4.640 -0.004 0.000 0.204 291 D C 1.770 178.093 176.300 0.039 0.000 0.964 291 D CA 1.127 55.151 54.000 0.042 0.000 0.846 291 D CB -0.182 40.616 40.800 -0.004 0.000 0.962 291 D HN 0.413 nan 8.370 nan 0.000 0.490 292 A N 1.043 123.876 122.820 0.021 0.000 1.908 292 A HA -0.143 4.175 4.320 -0.004 0.000 0.218 292 A C 2.545 180.098 177.584 -0.052 0.000 1.181 292 A CA 1.169 53.191 52.037 -0.025 0.000 0.627 292 A CB -0.774 18.195 19.000 -0.051 0.000 0.818 292 A HN 0.129 nan 8.150 nan 0.000 0.445 293 V N -0.311 119.585 119.914 -0.030 0.000 2.307 293 V HA -0.219 3.899 4.120 -0.004 0.000 0.245 293 V C 3.071 179.090 176.094 -0.126 0.000 1.045 293 V CA 1.946 64.135 62.300 -0.186 0.000 1.024 293 V CB -1.160 30.373 31.823 -0.484 0.000 0.651 293 V HN 0.625 nan 8.190 nan 0.000 0.449 294 A N -0.335 122.506 122.820 0.036 0.000 1.877 294 A HA -0.225 4.092 4.320 -0.004 0.000 0.216 294 A C 2.356 179.946 177.584 0.010 0.000 1.186 294 A CA 1.774 53.842 52.037 0.053 0.000 0.620 294 A CB -0.541 18.550 19.000 0.152 0.000 0.822 294 A HN 0.468 nan 8.150 nan 0.000 0.443 295 R N -0.671 119.831 120.500 0.004 0.000 2.115 295 R HA -0.227 4.111 4.340 -0.004 0.000 0.239 295 R C 2.500 178.783 176.300 -0.029 0.000 1.133 295 R CA 1.634 57.727 56.100 -0.012 0.000 0.935 295 R CB -0.642 29.647 30.300 -0.019 0.000 0.853 295 R HN 0.529 nan 8.270 nan 0.000 0.433 296 A N 0.863 123.646 122.820 -0.062 0.000 1.940 296 A HA -0.135 4.183 4.320 -0.004 0.000 0.219 296 A C 2.203 179.754 177.584 -0.055 0.000 1.176 296 A CA 1.272 53.259 52.037 -0.083 0.000 0.631 296 A CB -0.438 18.474 19.000 -0.147 0.000 0.814 296 A HN 0.217 nan 8.150 nan 0.000 0.446 297 L N -1.560 119.638 121.223 -0.043 0.000 2.179 297 L HA -0.073 4.265 4.340 -0.004 0.000 0.208 297 L C 2.529 179.433 176.870 0.056 0.000 1.096 297 L CA 1.223 56.074 54.840 0.018 0.000 0.779 297 L CB -0.333 41.736 42.059 0.016 0.000 0.922 297 L HN 0.319 nan 8.230 nan 0.000 0.443 298 E N 0.278 120.493 120.200 0.025 0.000 2.110 298 E HA -0.179 4.169 4.350 -0.004 0.000 0.193 298 E C 2.227 178.848 176.600 0.036 0.000 0.988 298 E CA 1.460 57.877 56.400 0.029 0.000 0.804 298 E CB 0.064 29.773 29.700 0.014 0.000 0.745 298 E HN 0.429 nan 8.360 nan 0.000 0.458 299 S N -1.984 113.728 115.700 0.020 0.000 2.528 299 S HA 0.189 4.657 4.470 -0.004 0.000 0.219 299 S C 1.652 176.265 174.600 0.021 0.000 0.985 299 S CA 0.427 58.636 58.200 0.015 0.000 0.914 299 S CB 0.420 63.618 63.200 -0.003 0.000 0.776 299 S HN 0.387 nan 8.310 nan 0.000 0.526 300 G N 1.853 110.671 108.800 0.029 0.000 2.143 300 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.249 300 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.249 300 G C 0.884 175.764 174.900 -0.033 0.000 0.981 300 G CA 0.370 45.482 45.100 0.019 0.000 0.665 300 G HN 0.526 nan 8.290 nan 0.000 0.528 301 R N -0.947 119.525 120.500 -0.047 0.000 2.148 301 R HA 0.241 4.578 4.340 -0.004 0.000 0.223 301 R C 1.183 177.417 176.300 -0.109 0.000 1.088 301 R CA 0.712 56.771 56.100 -0.068 0.000 0.985 301 R CB 0.041 30.303 30.300 -0.065 0.000 0.880 301 R HN 0.432 nan 8.270 nan 0.000 0.451 302 L N -0.898 120.248 121.223 -0.130 0.000 2.334 302 L HA 0.376 4.714 4.340 -0.004 0.000 0.273 302 L C 0.580 177.325 176.870 -0.208 0.000 1.013 302 L CA -0.482 54.243 54.840 -0.192 0.000 0.816 302 L CB 1.883 43.835 42.059 -0.178 0.000 1.278 302 L HN -0.016 nan 8.230 nan 0.000 0.431 303 A N 1.608 124.177 122.820 -0.418 0.000 2.303 303 A HA 0.593 4.910 4.320 -0.004 0.000 0.217 303 A C 0.628 178.098 177.584 -0.190 0.000 1.205 303 A CA 0.497 52.287 52.037 -0.412 0.000 0.875 303 A CB 0.252 18.769 19.000 -0.804 0.000 0.910 303 A HN 0.801 nan 8.150 nan 0.000 0.501 304 G N -1.875 106.838 108.800 -0.145 0.000 2.556 304 G HA2 0.444 4.401 3.960 -0.004 0.000 0.294 304 G HA3 0.444 4.401 3.960 -0.004 0.000 0.294 304 G C -1.929 173.046 174.900 0.124 0.000 1.516 304 G CA -0.410 44.789 45.100 0.165 0.000 0.824 304 G HN 0.439 nan 8.290 nan 0.000 0.535 305 Y N 0.547 120.804 120.300 -0.071 0.000 2.470 305 Y HA 0.761 5.308 4.550 -0.003 0.000 0.341 305 Y C -0.420 175.345 175.900 -0.226 0.000 1.021 305 Y CA -0.175 57.797 58.100 -0.213 0.000 1.025 305 Y CB 2.065 40.270 38.460 -0.425 0.000 1.266 305 Y HN 1.219 nan 8.280 nan 0.000 0.448 306 A N 3.124 125.477 122.820 -0.777 0.000 2.587 306 A HA 0.989 5.307 4.320 -0.004 0.000 0.293 306 A C -0.767 176.369 177.584 -0.747 0.000 1.087 306 A CA -0.218 51.486 52.037 -0.555 0.000 0.692 306 A CB 1.621 20.462 19.000 -0.265 0.000 1.291 306 A HN 1.590 nan 8.150 nan 0.000 0.407 307 G N -0.499 108.050 108.800 -0.418 0.000 2.342 307 G HA2 0.493 4.450 3.960 -0.004 0.000 0.297 307 G HA3 0.493 4.450 3.960 -0.004 0.000 0.297 307 G C -1.028 173.830 174.900 -0.069 0.000 1.313 307 G CA 0.411 45.360 45.100 -0.253 0.000 0.830 307 G HN 1.068 nan 8.290 nan 0.000 0.506 308 D N -1.600 118.833 120.400 0.055 0.000 2.503 308 D HA 0.185 4.822 4.640 -0.004 0.000 0.218 308 D C 0.679 177.108 176.300 0.215 0.000 1.183 308 D CA 0.498 54.636 54.000 0.231 0.000 0.827 308 D CB 0.513 41.510 40.800 0.328 0.000 1.034 308 D HN 0.953 nan 8.370 nan 0.000 0.510 309 V N -2.390 117.523 119.914 -0.002 0.000 2.604 309 V HA 0.879 4.997 4.120 -0.004 0.000 0.305 309 V C -1.445 174.702 176.094 0.089 0.000 1.043 309 V CA -0.793 61.532 62.300 0.042 0.000 0.888 309 V CB 1.356 33.145 31.823 -0.056 0.000 0.995 309 V HN 0.020 nan 8.190 nan 0.000 0.429 310 W N 3.247 124.596 121.300 0.081 0.000 3.029 310 W HA 0.807 5.465 4.660 -0.004 0.000 0.339 310 W C -1.162 175.383 176.519 0.043 0.000 1.198 310 W CA -0.904 56.446 57.345 0.009 0.000 1.148 310 W CB 2.010 31.383 29.460 -0.145 0.000 1.451 310 W HN 0.710 nan 8.180 nan 0.000 0.564 311 F N 3.114 123.117 119.950 0.089 0.000 2.573 311 F HA 0.609 5.134 4.527 -0.004 0.000 0.316 311 F C -2.494 173.360 175.800 0.091 0.000 1.148 311 F CA -2.554 55.479 58.000 0.056 0.000 0.940 311 F CB 1.313 40.304 39.000 -0.015 0.000 1.214 311 F HN 0.015 nan 8.300 nan 0.000 0.448 312 P HA 0.172 nan 4.420 nan 0.000 0.271 312 P C -1.703 175.469 177.300 -0.213 0.000 1.233 312 P CA -0.205 62.416 63.100 -0.798 0.000 0.789 312 P CB 0.641 31.976 31.700 -0.608 0.000 0.951 313 Q N 1.119 120.847 119.800 -0.119 0.000 2.292 313 Q HA 0.410 4.748 4.340 -0.004 0.000 0.270 313 Q C -2.398 173.570 176.000 -0.054 0.000 1.024 313 Q CA -1.913 53.877 55.803 -0.023 0.000 0.768 313 Q CB 0.747 29.551 28.738 0.110 0.000 1.250 313 Q HN 0.303 nan 8.270 nan 0.000 0.447 314 P HA 0.056 nan 4.420 nan 0.000 0.266 314 P C -1.318 175.861 177.300 -0.202 0.000 1.193 314 P CA -0.024 63.006 63.100 -0.117 0.000 0.770 314 P CB 0.549 32.221 31.700 -0.047 0.000 0.836 315 A N 3.841 126.429 122.820 -0.386 0.000 2.354 315 A HA 0.485 4.803 4.320 -0.004 0.000 0.269 315 A C -2.147 175.302 177.584 -0.225 0.000 1.109 315 A CA -1.220 50.600 52.037 -0.363 0.000 0.800 315 A CB -0.663 17.796 19.000 -0.902 0.000 1.045 315 A HN 0.402 nan 8.150 nan 0.000 0.489 316 P HA 0.134 nan 4.420 nan 0.000 0.271 316 P C 0.620 177.885 177.300 -0.058 0.000 1.216 316 P CA -0.373 62.680 63.100 -0.078 0.000 0.776 316 P CB 0.569 32.227 31.700 -0.071 0.000 0.881 317 K N 1.776 122.140 120.400 -0.061 0.000 2.248 317 K HA -0.242 4.076 4.320 -0.004 0.000 0.208 317 K C 0.885 177.482 176.600 -0.005 0.000 1.044 317 K CA 2.164 58.426 56.287 -0.042 0.000 0.933 317 K CB -0.353 32.127 32.500 -0.032 0.000 0.723 317 K HN 0.683 nan 8.250 nan 0.000 0.475 318 D N -1.096 119.308 120.400 0.006 0.000 2.424 318 D HA -0.074 4.564 4.640 -0.004 0.000 0.220 318 D C 0.230 176.567 176.300 0.061 0.000 1.150 318 D CA -0.251 53.762 54.000 0.022 0.000 0.831 318 D CB -0.469 40.324 40.800 -0.012 0.000 0.981 318 D HN 0.082 nan 8.370 nan 0.000 0.500 319 H N 2.873 121.946 119.070 0.005 0.000 3.145 319 H HA 0.029 4.583 4.556 -0.004 0.000 0.288 319 H C -1.302 174.125 175.328 0.166 0.000 0.969 319 H CA -0.854 55.228 56.048 0.056 0.000 1.444 319 H CB 1.430 31.240 29.762 0.080 0.000 1.500 319 H HN -0.006 nan 8.280 nan 0.000 0.552 320 P HA -0.183 nan 4.420 nan 0.000 0.218 320 P C 1.294 178.903 177.300 0.514 0.000 1.148 320 P CA 0.987 64.236 63.100 0.248 0.000 0.822 320 P CB -0.084 31.680 31.700 0.106 0.000 0.784 321 W N 1.293 122.888 121.300 0.491 0.000 2.389 321 W HA -0.056 4.602 4.660 -0.004 0.000 0.267 321 W C 2.370 179.062 176.519 0.288 0.000 1.219 321 W CA 0.663 58.170 57.345 0.270 0.000 1.189 321 W CB -1.287 28.219 29.460 0.075 0.000 1.129 321 W HN 0.087 nan 8.180 nan 0.000 0.581 322 R N -1.059 119.837 120.500 0.660 0.000 2.153 322 R HA -0.031 4.306 4.340 -0.004 0.000 0.218 322 R C 1.648 178.105 176.300 0.262 0.000 1.072 322 R CA 1.762 58.160 56.100 0.496 0.000 0.990 322 R CB -0.502 30.016 30.300 0.364 0.000 0.889 322 R HN 0.221 nan 8.270 nan 0.000 0.452 323 T N -2.927 111.749 114.554 0.204 0.000 3.041 323 T HA 0.198 4.546 4.350 -0.004 0.000 0.276 323 T C 0.766 175.493 174.700 0.046 0.000 0.948 323 T CA -0.547 61.609 62.100 0.094 0.000 0.885 323 T CB 0.051 68.960 68.868 0.069 0.000 1.175 323 T HN 0.064 nan 8.240 nan 0.000 0.529 324 M N 1.083 120.733 119.600 0.083 0.000 2.240 324 M HA 0.428 4.906 4.480 -0.004 0.000 0.317 324 M C -2.731 173.540 176.300 -0.048 0.000 1.087 324 M CA -1.410 53.910 55.300 0.033 0.000 1.176 324 M CB -0.613 32.033 32.600 0.077 0.000 1.439 324 M HN -0.260 nan 8.290 nan 0.000 0.452 325 P HA 0.058 nan 4.420 nan 0.000 0.268 325 P C -1.277 175.920 177.300 -0.171 0.000 1.205 325 P CA 0.320 63.240 63.100 -0.301 0.000 0.771 325 P CB -0.056 31.474 31.700 -0.284 0.000 0.858 326 Y N -1.042 119.212 120.300 -0.077 0.000 3.389 326 Y HA -0.272 4.276 4.550 -0.004 0.000 0.213 326 Y C 0.662 176.553 175.900 -0.015 0.000 1.272 326 Y CA 0.615 58.677 58.100 -0.065 0.000 1.444 326 Y CB -2.821 35.574 38.460 -0.109 0.000 1.445 326 Y HN 0.481 nan 8.280 nan 0.000 0.583 327 N N -0.162 118.580 118.700 0.069 0.000 2.472 327 N HA 0.700 5.438 4.740 -0.004 0.000 0.289 327 N C 0.643 176.175 175.510 0.036 0.000 1.156 327 N CA -0.269 52.808 53.050 0.045 0.000 0.940 327 N CB 2.124 40.623 38.487 0.020 0.000 1.200 327 N HN 0.237 nan 8.380 nan 0.000 0.511 328 G N 0.816 109.614 108.800 -0.003 0.000 4.864 328 G HA2 0.233 4.191 3.960 -0.004 0.000 0.280 328 G HA3 0.233 4.191 3.960 -0.004 0.000 0.280 328 G C -0.330 174.555 174.900 -0.024 0.000 1.239 328 G CA -0.431 44.661 45.100 -0.013 0.000 0.951 328 G HN 0.353 nan 8.290 nan 0.000 0.583 329 M N 1.808 121.421 119.600 0.021 0.000 2.240 329 M HA 0.394 4.872 4.480 -0.004 0.000 0.333 329 M C 0.860 177.284 176.300 0.206 0.000 1.110 329 M CA 0.039 55.374 55.300 0.059 0.000 1.173 329 M CB 0.769 33.431 32.600 0.103 0.000 1.458 329 M HN 0.360 nan 8.290 nan 0.000 0.458 330 T N -0.169 114.569 114.554 0.307 0.000 2.907 330 T HA 0.769 5.117 4.350 -0.004 0.000 0.290 330 T C -2.779 172.276 174.700 0.592 0.000 1.066 330 T CA -1.932 60.393 62.100 0.376 0.000 1.012 330 T CB 1.751 70.824 68.868 0.341 0.000 1.184 330 T HN 0.272 nan 8.240 nan 0.000 0.522 331 P HA 0.105 nan 4.420 nan 0.000 0.274 331 P C -0.456 177.119 177.300 0.458 0.000 1.264 331 P CA -0.347 62.964 63.100 0.351 0.000 0.795 331 P CB 0.038 31.799 31.700 0.102 0.000 1.064 332 H N 1.513 120.771 119.070 0.313 0.000 3.157 332 H HA 0.196 4.750 4.556 -0.004 0.000 0.260 332 H C 0.676 176.168 175.328 0.273 0.000 1.232 332 H CA -0.107 56.150 56.048 0.348 0.000 1.488 332 H CB -0.522 29.459 29.762 0.365 0.000 1.548 332 H HN 0.314 nan 8.280 nan 0.000 0.487 333 I N 0.845 121.517 120.570 0.171 0.000 4.827 333 I HA 0.034 4.201 4.170 -0.004 0.000 0.362 333 I C 1.558 177.454 176.117 -0.369 0.000 1.237 333 I CA -0.014 61.153 61.300 -0.223 0.000 1.366 333 I CB 0.145 38.064 38.000 -0.134 0.000 1.742 333 I HN 0.335 nan 8.210 nan 0.000 0.588 334 S N 1.729 117.261 115.700 -0.280 0.000 2.399 334 S HA -0.014 4.454 4.470 -0.004 0.000 0.231 334 S C 1.780 176.251 174.600 -0.215 0.000 1.022 334 S CA 1.363 59.237 58.200 -0.544 0.000 0.983 334 S CB -0.919 62.003 63.200 -0.464 0.000 0.803 334 S HN 0.600 nan 8.310 nan 0.000 0.480 335 G N -0.378 108.372 108.800 -0.083 0.000 3.189 335 G HA2 0.262 4.220 3.960 -0.004 0.000 0.225 335 G HA3 0.262 4.220 3.960 -0.004 0.000 0.225 335 G C 0.615 175.383 174.900 -0.219 0.000 1.159 335 G CA 0.492 45.642 45.100 0.085 0.000 0.763 335 G HN 0.525 nan 8.290 nan 0.000 0.549 336 T N 1.314 115.478 114.554 -0.650 0.000 3.415 336 T HA 0.277 4.624 4.350 -0.004 0.000 0.282 336 T C 1.035 175.571 174.700 -0.272 0.000 1.007 336 T CA 0.107 61.912 62.100 -0.492 0.000 0.958 336 T CB -0.678 67.680 68.868 -0.849 0.000 1.171 336 T HN 0.254 nan 8.240 nan 0.000 0.500 337 T N 0.343 114.787 114.554 -0.183 0.000 2.791 337 T HA 0.184 4.531 4.350 -0.004 0.000 0.323 337 T C 1.770 176.401 174.700 -0.115 0.000 1.082 337 T CA -0.491 61.543 62.100 -0.109 0.000 1.084 337 T CB 0.447 69.285 68.868 -0.051 0.000 0.992 337 T HN 0.244 nan 8.240 nan 0.000 0.547 338 L N 0.550 121.718 121.223 -0.092 0.000 2.127 338 L HA -0.125 4.213 4.340 -0.004 0.000 0.211 338 L C 3.097 179.882 176.870 -0.143 0.000 1.089 338 L CA 1.503 56.270 54.840 -0.122 0.000 0.757 338 L CB -1.155 40.842 42.059 -0.104 0.000 0.899 338 L HN 0.850 nan 8.230 nan 0.000 0.434 339 T N -0.179 114.320 114.554 -0.091 0.000 2.701 339 T HA -0.158 4.190 4.350 -0.004 0.000 0.263 339 T C 2.046 176.703 174.700 -0.072 0.000 1.040 339 T CA 1.363 63.427 62.100 -0.060 0.000 1.147 339 T CB -0.268 68.591 68.868 -0.015 0.000 0.865 339 T HN 0.447 nan 8.240 nan 0.000 0.426 340 A N 1.334 124.115 122.820 -0.064 0.000 1.940 340 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 340 A C 2.290 179.682 177.584 -0.320 0.000 1.176 340 A CA 1.632 53.649 52.037 -0.034 0.000 0.631 340 A CB -0.705 18.344 19.000 0.082 0.000 0.814 340 A HN 0.561 nan 8.150 nan 0.000 0.446 341 Q N -0.678 118.786 119.800 -0.560 0.000 2.061 341 Q HA -0.167 4.171 4.340 -0.004 0.000 0.204 341 Q C 2.494 178.057 176.000 -0.728 0.000 0.984 341 Q CA 1.498 56.675 55.803 -1.042 0.000 0.846 341 Q CB -0.450 27.935 28.738 -0.587 0.000 0.902 341 Q HN 0.691 nan 8.270 nan 0.000 0.421 342 A N 1.368 123.953 122.820 -0.391 0.000 1.892 342 A HA -0.273 4.045 4.320 -0.004 0.000 0.218 342 A C 2.027 179.600 177.584 -0.019 0.000 1.188 342 A CA 1.754 53.689 52.037 -0.171 0.000 0.631 342 A CB -0.509 18.512 19.000 0.035 0.000 0.822 342 A HN 0.246 nan 8.150 nan 0.000 0.447 343 R N -1.504 118.979 120.500 -0.028 0.000 2.062 343 R HA -0.131 4.207 4.340 -0.004 0.000 0.231 343 R C 2.288 178.673 176.300 0.142 0.000 1.136 343 R CA 1.771 57.936 56.100 0.109 0.000 0.948 343 R CB -0.689 29.725 30.300 0.190 0.000 0.845 343 R HN 0.856 nan 8.270 nan 0.000 0.430 344 Y N -0.428 119.918 120.300 0.078 0.000 2.421 344 Y HA 0.153 4.700 4.550 -0.004 0.000 0.292 344 Y C 2.037 177.939 175.900 0.004 0.000 1.136 344 Y CA 0.158 58.282 58.100 0.039 0.000 1.255 344 Y CB -0.711 37.773 38.460 0.041 0.000 0.991 344 Y HN -0.041 nan 8.280 nan 0.000 0.552 345 A N 1.647 124.458 122.820 -0.015 0.000 1.902 345 A HA -0.021 4.297 4.320 -0.004 0.000 0.217 345 A C 2.562 180.242 177.584 0.160 0.000 1.181 345 A CA 2.046 54.079 52.037 -0.007 0.000 0.623 345 A CB -1.403 17.339 19.000 -0.429 0.000 0.818 345 A HN 0.643 nan 8.150 nan 0.000 0.443 346 A N -0.497 122.468 122.820 0.242 0.000 1.883 346 A HA 0.065 4.383 4.320 -0.004 0.000 0.217 346 A C 2.398 180.067 177.584 0.142 0.000 1.186 346 A CA 2.054 54.236 52.037 0.241 0.000 0.624 346 A CB -1.383 17.756 19.000 0.231 0.000 0.822 346 A HN 0.783 nan 8.150 nan 0.000 0.444 347 G N -1.923 106.951 108.800 0.123 0.000 2.448 347 G HA2 -0.004 3.954 3.960 -0.004 0.000 0.218 347 G HA3 -0.004 3.954 3.960 -0.004 0.000 0.218 347 G C 1.475 176.341 174.900 -0.056 0.000 1.135 347 G CA 1.475 46.587 45.100 0.021 0.000 0.784 347 G HN 0.437 nan 8.290 nan 0.000 0.543 348 T N 0.173 114.740 114.554 0.021 0.000 2.770 348 T HA -0.050 4.298 4.350 -0.004 0.000 0.263 348 T C 2.346 177.075 174.700 0.049 0.000 1.039 348 T CA 1.161 63.272 62.100 0.017 0.000 1.142 348 T CB -0.058 68.853 68.868 0.072 0.000 0.868 348 T HN 0.311 nan 8.240 nan 0.000 0.435 349 R N 1.086 121.626 120.500 0.067 0.000 2.083 349 R HA -0.120 4.217 4.340 -0.004 0.000 0.237 349 R C 2.426 178.736 176.300 0.015 0.000 1.137 349 R CA 1.811 57.917 56.100 0.010 0.000 0.951 349 R CB -0.211 30.041 30.300 -0.079 0.000 0.851 349 R HN 0.470 nan 8.270 nan 0.000 0.434 350 E N 0.399 120.629 120.200 0.049 0.000 2.049 350 E HA -0.245 4.103 4.350 -0.004 0.000 0.198 350 E C 1.977 178.665 176.600 0.147 0.000 1.007 350 E CA 1.981 58.446 56.400 0.108 0.000 0.809 350 E CB -0.172 29.636 29.700 0.179 0.000 0.749 350 E HN 0.467 nan 8.360 nan 0.000 0.450 351 I N 0.906 121.541 120.570 0.109 0.000 2.208 351 I HA -0.316 3.852 4.170 -0.004 0.000 0.245 351 I C 2.530 178.717 176.117 0.117 0.000 1.097 351 I CA 0.883 62.250 61.300 0.112 0.000 1.363 351 I CB -0.245 37.751 38.000 -0.007 0.000 1.051 351 I HN 0.224 nan 8.210 nan 0.000 0.413 352 L N 0.202 121.493 121.223 0.113 0.000 2.017 352 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 352 L C 1.448 178.527 176.870 0.350 0.000 1.073 352 L CA 1.023 55.962 54.840 0.164 0.000 0.745 352 L CB -0.473 41.785 42.059 0.331 0.000 0.894 352 L HN 0.259 nan 8.230 nan 0.000 0.432 356 F N 2.653 122.583 119.950 -0.033 0.000 2.325 356 F HA 0.097 4.622 4.527 -0.004 0.000 0.299 356 F C 2.396 178.131 175.800 -0.109 0.000 1.090 356 F CA 1.670 59.592 58.000 -0.130 0.000 1.392 356 F CB -0.427 38.669 39.000 0.160 0.000 1.053 356 F HN 0.419 nan 8.300 nan 0.000 0.521 357 E N -0.531 119.752 120.200 0.139 0.000 2.474 357 E HA 0.234 4.582 4.350 -0.004 0.000 0.195 357 E C 1.475 178.080 176.600 0.009 0.000 1.039 357 E CA 0.667 57.120 56.400 0.089 0.000 0.881 357 E CB -0.102 29.670 29.700 0.119 0.000 0.970 357 E HN 0.243 nan 8.360 nan 0.000 0.486 358 G N 1.706 110.464 108.800 -0.070 0.000 2.160 358 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.251 358 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.251 358 G C 0.084 174.973 174.900 -0.017 0.000 1.008 358 G CA 0.526 45.581 45.100 -0.076 0.000 0.724 358 G HN 0.459 nan 8.290 nan 0.000 0.514 359 R N 0.489 120.995 120.500 0.011 0.000 2.598 359 R HA 0.649 4.987 4.340 -0.004 0.000 0.279 359 R C -2.230 174.100 176.300 0.050 0.000 0.984 359 R CA -1.685 54.436 56.100 0.035 0.000 0.999 359 R CB 0.986 31.316 30.300 0.050 0.000 1.114 359 R HN 0.070 nan 8.270 nan 0.000 0.493 360 P HA 0.177 nan 4.420 nan 0.000 0.276 360 P C -0.707 176.639 177.300 0.076 0.000 1.230 360 P CA -0.179 62.956 63.100 0.058 0.000 0.776 360 P CB 0.612 32.337 31.700 0.041 0.000 0.888 361 I N 2.601 123.231 120.570 0.101 0.000 2.638 361 I HA 0.135 4.303 4.170 -0.004 0.000 0.286 361 I C 1.294 177.458 176.117 0.079 0.000 1.088 361 I CA -0.551 60.833 61.300 0.140 0.000 1.397 361 I CB 0.406 38.517 38.000 0.184 0.000 1.414 361 I HN 0.207 nan 8.210 nan 0.000 0.566 362 R N 4.334 124.840 120.500 0.010 0.000 2.566 362 R HA -0.094 4.244 4.340 -0.004 0.000 0.273 362 R C 0.502 176.759 176.300 -0.071 0.000 0.981 362 R CA -0.045 55.955 56.100 -0.168 0.000 1.091 362 R CB 0.175 30.097 30.300 -0.629 0.000 0.924 362 R HN 0.622 nan 8.270 nan 0.000 0.411 363 D N 2.661 123.030 120.400 -0.051 0.000 2.149 363 D HA -0.204 4.434 4.640 -0.004 0.000 0.198 363 D C 1.727 178.032 176.300 0.008 0.000 0.990 363 D CA 1.711 55.709 54.000 -0.004 0.000 0.839 363 D CB 0.094 40.892 40.800 -0.003 0.000 0.948 363 D HN 0.673 nan 8.370 nan 0.000 0.460 364 E N 0.306 120.479 120.200 -0.045 0.000 2.204 364 E HA -0.197 4.151 4.350 -0.004 0.000 0.194 364 E C 1.519 178.198 176.600 0.131 0.000 0.989 364 E CA 0.803 57.208 56.400 0.008 0.000 0.824 364 E CB -0.449 29.239 29.700 -0.019 0.000 0.756 364 E HN 0.339 nan 8.360 nan 0.000 0.477 365 Y N 1.113 121.449 120.300 0.060 0.000 2.457 365 Y HA 0.241 4.789 4.550 -0.003 0.000 0.292 365 Y C 1.295 177.214 175.900 0.031 0.000 1.125 365 Y CA -0.181 57.950 58.100 0.051 0.000 1.254 365 Y CB -0.131 38.363 38.460 0.057 0.000 1.012 365 Y HN -0.058 nan 8.280 nan 0.000 0.555 366 L N 0.433 121.763 121.223 0.178 0.000 2.331 366 L HA 0.145 4.482 4.340 -0.004 0.000 0.278 366 L C 0.773 177.684 176.870 0.069 0.000 1.106 366 L CA 0.048 54.952 54.840 0.107 0.000 0.824 366 L CB 1.140 43.249 42.059 0.083 0.000 1.142 366 L HN 0.022 nan 8.230 nan 0.000 0.443 367 I N 2.442 123.039 120.570 0.045 0.000 3.443 367 I HA 0.108 4.276 4.170 -0.004 0.000 0.277 367 I C -0.116 176.011 176.117 0.017 0.000 1.169 367 I CA 0.365 61.680 61.300 0.024 0.000 1.419 367 I CB 0.708 38.711 38.000 0.006 0.000 1.331 367 I HN 0.224 nan 8.210 nan 0.000 0.458 368 V N 1.967 121.889 119.914 0.012 0.000 2.588 368 V HA 0.493 4.610 4.120 -0.004 0.000 0.304 368 V C -0.798 175.309 176.094 0.021 0.000 1.042 368 V CA -0.527 61.780 62.300 0.012 0.000 0.877 368 V CB 1.936 33.758 31.823 -0.001 0.000 0.996 368 V HN 0.186 nan 8.190 nan 0.000 0.425 369 Q N 1.854 121.670 119.800 0.027 0.000 2.379 369 Q HA 0.582 4.920 4.340 -0.004 0.000 0.278 369 Q C 0.470 176.490 176.000 0.033 0.000 1.068 369 Q CA 0.485 56.309 55.803 0.036 0.000 0.816 369 Q CB 2.525 31.290 28.738 0.045 0.000 1.387 369 Q HN 1.085 nan 8.270 nan 0.000 0.413 370 G N 2.023 110.846 108.800 0.037 0.000 2.596 370 G HA2 -0.340 3.617 3.960 -0.004 0.000 0.304 370 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.304 370 G C 0.288 175.204 174.900 0.026 0.000 1.189 370 G CA 0.163 45.282 45.100 0.032 0.000 0.986 370 G HN 1.080 nan 8.290 nan 0.000 0.548 371 G N -0.075 108.738 108.800 0.022 0.000 4.637 371 G HA2 0.816 4.774 3.960 -0.004 0.000 0.294 371 G HA3 0.816 4.774 3.960 -0.004 0.000 0.294 371 G C -0.083 174.826 174.900 0.015 0.000 1.215 371 G CA 1.605 46.715 45.100 0.018 0.000 0.943 371 G HN 2.032 nan 8.290 nan 0.000 0.572 372 A N 0.087 122.917 122.820 0.016 0.000 2.599 372 A HA 0.681 4.999 4.320 -0.004 0.000 0.290 372 A C -0.964 176.629 177.584 0.015 0.000 1.101 372 A CA -0.688 51.358 52.037 0.015 0.000 0.674 372 A CB 0.859 19.869 19.000 0.016 0.000 1.277 372 A HN 0.142 nan 8.150 nan 0.000 0.419 373 L N 0.839 122.071 121.223 0.014 0.000 2.540 373 L HA 0.392 4.730 4.340 -0.004 0.000 0.276 373 L C 0.919 177.801 176.870 0.020 0.000 1.212 373 L CA 1.000 55.850 54.840 0.015 0.000 0.893 373 L CB -0.642 41.426 42.059 0.015 0.000 1.138 373 L HN 0.995 nan 8.230 nan 0.000 0.491 374 A N 0.000 122.834 122.820 0.024 0.000 2.254 374 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 374 A CA 0.000 52.054 52.037 0.028 0.000 0.836 374 A CB 0.000 19.020 19.000 0.033 0.000 0.831 374 A HN 0.000 nan 8.150 nan 0.000 0.486