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 1hj5_1_A DATA FIRST_RESID 9 DATA SEQUENCE DPAAALEDHK TRTDNRYEPS LDNLAQQDVA APGAPEGVSA LSDAQYNEAN DATA SEQUENCE KIYFERCAGC HGVLRKGATG KALTPDLTRD LGFDYLQSFI TYGSPAGMPN DATA SEQUENCE WGTSGELSAE QVDLMANYLL LDPAAPPEFG MKEMRESWKV HVAPEDRPTQ DATA SEQUENCE QENDWDLENL FSVTLRDAGQ IALIDGATYE IKSVLDTGYA VHISRLSASG DATA SEQUENCE RYLFVIGRDG KVNMIDLWMK EPTTVAEIKI GSEARSIETS KMEGWEDKYA DATA SEQUENCE IAGAYWPPQY VIMDGETLEP KKIQSTRGMT YDEQEYHPEP RVAAILASHY DATA SEQUENCE RPEFIVNVKE TGKILLVDYT DLDNLKTTEI SAERFLHDGG LDGSHRYFIT DATA SEQUENCE AANARNKLVV IDTKEGKLVA IEDTGGQTPH PGRGANFVHP TFGPVWATSH DATA SEQUENCE MGDDSVALIG TDPEGHPDNA WKILDSFPAL GGGSLFIKTH PNSQYLYVDA DATA SEQUENCE TLNPEAEISG SVAVFDIKAM TGDGSDPEFK TLPIAEWAGI TEGQPRVVQG DATA SEQUENCE EFNKDGTEVW FSVWNGKDQE SALVVVDDKT LELKHVIKDE RLVTPTGKFN DATA SEQUENCE VYNTMTDTY 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.519 176.300 0.365 0.000 2.045 9 D CA 0.000 54.163 54.000 0.272 0.000 0.868 9 D CB 0.000 40.893 40.800 0.155 0.000 0.688 10 P HA 0.110 nan 4.420 nan 0.000 0.222 10 P C 1.093 178.394 177.300 0.002 0.000 1.147 10 P CA 1.766 64.948 63.100 0.136 0.000 0.790 10 P CB -0.056 31.681 31.700 0.062 0.000 0.780 11 A N -0.302 122.514 122.820 -0.007 0.000 2.252 11 A HA 0.290 4.612 4.320 0.003 0.000 0.207 11 A C 1.972 179.366 177.584 -0.317 0.000 1.194 11 A CA 0.847 52.754 52.037 -0.218 0.000 0.809 11 A CB -1.035 17.939 19.000 -0.044 0.000 0.814 11 A HN 0.180 nan 8.150 nan 0.000 0.482 12 A N -0.678 122.034 122.820 -0.179 0.000 2.208 12 A HA 0.421 4.743 4.320 0.003 0.000 0.209 12 A C 2.020 179.456 177.584 -0.246 0.000 1.161 12 A CA 0.977 52.953 52.037 -0.103 0.000 0.782 12 A CB -0.408 18.656 19.000 0.107 0.000 0.816 12 A HN 0.864 nan 8.150 nan 0.000 0.477 13 A N -0.365 122.045 122.820 -0.684 0.000 2.206 13 A HA 0.190 4.511 4.320 0.003 0.000 0.211 13 A C 1.788 179.036 177.584 -0.560 0.000 1.158 13 A CA 0.583 52.088 52.037 -0.887 0.000 0.761 13 A CB -0.450 17.576 19.000 -1.623 0.000 0.801 13 A HN 0.475 nan 8.150 nan 0.000 0.473 14 L N -1.169 119.706 121.223 -0.580 0.000 2.376 14 L HA -0.080 4.261 4.340 0.003 0.000 0.219 14 L C 2.407 179.166 176.870 -0.184 0.000 1.133 14 L CA 1.524 56.141 54.840 -0.372 0.000 0.816 14 L CB -0.111 41.743 42.059 -0.341 0.000 0.933 14 L HN 0.610 nan 8.230 nan 0.000 0.449 15 E N -0.539 119.573 120.200 -0.147 0.000 2.290 15 E HA -0.096 4.256 4.350 0.003 0.000 0.199 15 E C 1.099 177.686 176.600 -0.023 0.000 0.912 15 E CA 0.225 56.583 56.400 -0.069 0.000 0.924 15 E CB 0.500 30.170 29.700 -0.049 0.000 0.901 15 E HN 0.339 nan 8.360 nan 0.000 0.487 16 D N -0.607 119.797 120.400 0.007 0.000 2.327 16 D HA 0.002 4.643 4.640 0.003 0.000 0.205 16 D C 0.963 177.389 176.300 0.210 0.000 0.989 16 D CA 0.692 54.756 54.000 0.107 0.000 0.873 16 D CB 0.203 41.112 40.800 0.180 0.000 0.955 16 D HN 0.302 nan 8.370 nan 0.000 0.515 17 H N -0.232 118.804 119.070 -0.057 0.000 2.672 17 H HA 0.140 4.698 4.556 0.003 0.000 0.277 17 H C 0.163 175.451 175.328 -0.065 0.000 1.074 17 H CA -0.147 55.875 56.048 -0.043 0.000 1.173 17 H CB 0.950 30.656 29.762 -0.093 0.000 1.558 17 H HN -0.210 nan 8.280 nan 0.000 0.539 18 K N 1.360 121.758 120.400 -0.003 0.000 2.095 18 K HA 0.218 4.539 4.320 0.003 0.000 0.252 18 K C 0.069 176.640 176.600 -0.048 0.000 0.977 18 K CA -0.442 55.823 56.287 -0.037 0.000 0.900 18 K CB 1.382 33.853 32.500 -0.047 0.000 1.060 18 K HN -0.052 nan 8.250 nan 0.000 0.449 19 T N 2.994 117.515 114.554 -0.055 0.000 2.834 19 T HA 0.176 4.528 4.350 0.003 0.000 0.298 19 T C 0.537 175.206 174.700 -0.050 0.000 0.966 19 T CA 0.013 62.077 62.100 -0.061 0.000 1.141 19 T CB 0.312 69.141 68.868 -0.066 0.000 0.905 19 T HN 0.241 nan 8.240 nan 0.000 0.535 20 R N 1.024 121.494 120.500 -0.049 0.000 2.797 20 R HA 0.426 4.768 4.340 0.003 0.000 0.251 20 R C 1.845 178.120 176.300 -0.042 0.000 1.107 20 R CA -0.675 55.400 56.100 -0.041 0.000 1.084 20 R CB 0.571 30.848 30.300 -0.038 0.000 1.205 20 R HN 0.718 nan 8.270 nan 0.000 0.515 21 T N -2.840 111.692 114.554 -0.036 0.000 3.055 21 T HA -0.082 4.269 4.350 0.003 0.000 0.265 21 T C 0.766 175.443 174.700 -0.038 0.000 1.111 21 T CA 1.079 63.157 62.100 -0.036 0.000 1.118 21 T CB -0.120 68.729 68.868 -0.032 0.000 0.909 21 T HN 0.690 nan 8.240 nan 0.000 0.501 22 D N 1.202 121.582 120.400 -0.035 0.000 2.440 22 D HA 0.049 4.691 4.640 0.003 0.000 0.216 22 D C 0.778 177.059 176.300 -0.032 0.000 1.150 22 D CA -0.367 53.613 54.000 -0.034 0.000 0.832 22 D CB -0.586 40.200 40.800 -0.023 0.000 0.992 22 D HN 0.567 nan 8.370 nan 0.000 0.502 23 N N 0.346 119.024 118.700 -0.036 0.000 2.238 23 N HA 0.075 4.816 4.740 0.003 0.000 0.235 23 N C 0.672 176.154 175.510 -0.045 0.000 1.209 23 N CA -0.401 52.620 53.050 -0.048 0.000 0.879 23 N CB -0.006 38.443 38.487 -0.063 0.000 1.136 23 N HN 0.023 nan 8.380 nan 0.000 0.517 24 R N -1.023 119.466 120.500 -0.017 0.000 2.312 24 R HA 0.127 4.468 4.340 0.003 0.000 0.205 24 R C -0.236 176.085 176.300 0.036 0.000 0.904 24 R CA 0.077 56.162 56.100 -0.026 0.000 1.052 24 R CB 0.094 30.373 30.300 -0.035 0.000 1.014 24 R HN 0.146 nan 8.270 nan 0.000 0.503 25 Y N 2.076 122.335 120.300 -0.069 0.000 2.833 25 Y HA 0.203 4.754 4.550 0.003 0.000 0.339 25 Y C -0.370 175.517 175.900 -0.021 0.000 1.032 25 Y CA -0.484 57.600 58.100 -0.027 0.000 1.450 25 Y CB 0.104 38.513 38.460 -0.085 0.000 1.296 25 Y HN -0.164 nan 8.280 nan 0.000 0.535 26 E N 0.783 120.954 120.200 -0.049 0.000 2.222 26 E HA 0.348 4.700 4.350 0.003 0.000 0.272 26 E C -2.468 174.100 176.600 -0.054 0.000 0.982 26 E CA -2.619 53.739 56.400 -0.071 0.000 0.842 26 E CB 0.526 30.173 29.700 -0.089 0.000 1.144 26 E HN 0.153 nan 8.360 nan 0.000 0.397 27 P HA -0.038 nan 4.420 nan 0.000 0.262 27 P C -0.475 176.871 177.300 0.078 0.000 1.182 27 P CA 0.356 63.494 63.100 0.063 0.000 0.761 27 P CB 0.420 32.057 31.700 -0.104 0.000 0.795 28 S N 3.478 119.299 115.700 0.202 0.000 2.461 28 S HA 0.334 4.806 4.470 0.003 0.000 0.322 28 S C -0.013 174.728 174.600 0.235 0.000 1.063 28 S CA -0.748 57.580 58.200 0.213 0.000 1.120 28 S CB -0.409 63.001 63.200 0.349 0.000 0.968 28 S HN 0.258 nan 8.310 nan 0.000 0.467 29 L N 5.293 126.611 121.223 0.160 0.000 2.480 29 L HA 0.269 4.611 4.340 0.003 0.000 0.243 29 L C 0.735 177.727 176.870 0.204 0.000 1.315 29 L CA -0.498 54.442 54.840 0.168 0.000 1.231 29 L CB -0.277 41.822 42.059 0.066 0.000 1.444 29 L HN 0.655 nan 8.230 nan 0.000 0.409 30 D N -0.980 119.542 120.400 0.204 0.000 2.323 30 D HA -0.160 4.482 4.640 0.003 0.000 0.209 30 D C 1.464 177.844 176.300 0.133 0.000 0.973 30 D CA 0.538 54.645 54.000 0.179 0.000 0.874 30 D CB 0.120 41.043 40.800 0.203 0.000 0.930 30 D HN 0.334 nan 8.370 nan 0.000 0.521 31 N N -0.116 118.663 118.700 0.131 0.000 2.251 31 N HA -0.067 4.675 4.740 0.003 0.000 0.181 31 N C 1.540 177.130 175.510 0.134 0.000 1.019 31 N CA 0.405 53.516 53.050 0.102 0.000 0.862 31 N CB -0.211 38.330 38.487 0.090 0.000 0.992 31 N HN 0.097 nan 8.380 nan 0.000 0.429 32 L N 0.470 121.807 121.223 0.189 0.000 2.201 32 L HA 0.216 4.558 4.340 0.003 0.000 0.212 32 L C 1.906 178.972 176.870 0.326 0.000 1.105 32 L CA 1.392 56.386 54.840 0.258 0.000 0.775 32 L CB -0.851 41.360 42.059 0.254 0.000 0.913 32 L HN 0.230 nan 8.230 nan 0.000 0.440 33 A N -1.392 121.611 122.820 0.306 0.000 2.121 33 A HA -0.181 4.141 4.320 0.003 0.000 0.218 33 A C 2.085 179.682 177.584 0.022 0.000 1.154 33 A CA 1.264 53.388 52.037 0.145 0.000 0.679 33 A CB -0.443 18.654 19.000 0.162 0.000 0.795 33 A HN 0.658 nan 8.150 nan 0.000 0.458 34 Q N -0.255 119.578 119.800 0.056 0.000 2.378 34 Q HA -0.016 4.326 4.340 0.003 0.000 0.205 34 Q C 0.180 176.194 176.000 0.024 0.000 0.954 34 Q CA 0.212 56.032 55.803 0.028 0.000 0.901 34 Q CB 0.047 28.805 28.738 0.033 0.000 0.981 34 Q HN 0.732 nan 8.270 nan 0.000 0.483 35 Q N 2.417 122.240 119.800 0.038 0.000 2.332 35 Q HA 0.013 4.355 4.340 0.003 0.000 0.263 35 Q C -0.637 175.361 176.000 -0.003 0.000 0.979 35 Q CA -0.347 55.481 55.803 0.042 0.000 0.885 35 Q CB 0.535 29.323 28.738 0.083 0.000 1.218 35 Q HN 0.160 nan 8.270 nan 0.000 0.405 36 D N 0.694 121.104 120.400 0.017 0.000 2.341 36 D HA 0.287 4.928 4.640 0.003 0.000 0.245 36 D C -0.230 176.086 176.300 0.026 0.000 1.106 36 D CA -0.499 53.508 54.000 0.012 0.000 0.905 36 D CB 0.875 41.689 40.800 0.025 0.000 1.202 36 D HN 0.218 nan 8.370 nan 0.000 0.426 37 V N -2.788 117.152 119.914 0.042 0.000 3.074 37 V HA 0.898 5.020 4.120 0.003 0.000 0.314 37 V C -0.220 175.932 176.094 0.096 0.000 1.117 37 V CA -1.371 60.979 62.300 0.082 0.000 1.014 37 V CB 1.248 33.148 31.823 0.128 0.000 1.057 37 V HN 0.902 nan 8.190 nan 0.000 0.438 38 A N 1.664 124.517 122.820 0.054 0.000 2.331 38 A HA 0.863 5.185 4.320 0.003 0.000 0.283 38 A C 0.499 177.996 177.584 -0.145 0.000 1.142 38 A CA -0.055 51.973 52.037 -0.015 0.000 0.812 38 A CB 0.599 19.581 19.000 -0.030 0.000 1.074 38 A HN 2.198 nan 8.150 nan 0.000 0.497 39 A N 4.384 127.094 122.820 -0.183 0.000 2.409 39 A HA 0.588 4.909 4.320 0.003 0.000 0.267 39 A C -1.737 175.605 177.584 -0.403 0.000 1.127 39 A CA -1.093 50.676 52.037 -0.446 0.000 0.795 39 A CB -0.528 18.364 19.000 -0.180 0.000 1.061 39 A HN 0.719 nan 8.150 nan 0.000 0.502 40 P HA 0.357 nan 4.420 nan 0.000 0.276 40 P C 0.423 177.596 177.300 -0.212 0.000 1.252 40 P CA -0.079 62.828 63.100 -0.323 0.000 0.802 40 P CB 0.789 32.285 31.700 -0.340 0.000 1.035 41 G N -0.294 108.426 108.800 -0.134 0.000 2.572 41 G HA2 0.499 4.461 3.960 0.003 0.000 0.261 41 G HA3 0.499 4.461 3.960 0.003 0.000 0.261 41 G C -0.825 174.026 174.900 -0.081 0.000 1.197 41 G CA -0.402 44.644 45.100 -0.090 0.000 0.870 41 G HN 0.680 nan 8.290 nan 0.000 0.548 42 A N 1.880 124.665 122.820 -0.057 0.000 2.331 42 A HA 0.805 5.127 4.320 0.003 0.000 0.320 42 A C -1.694 175.870 177.584 -0.033 0.000 1.138 42 A CA -1.218 50.793 52.037 -0.043 0.000 0.790 42 A CB 1.203 20.184 19.000 -0.031 0.000 1.206 42 A HN 0.640 nan 8.150 nan 0.000 0.470 43 P HA 0.179 nan 4.420 nan 0.000 0.277 43 P C -0.331 176.958 177.300 -0.019 0.000 1.276 43 P CA -0.488 62.598 63.100 -0.023 0.000 0.788 43 P CB 0.487 32.174 31.700 -0.021 0.000 1.114 44 E N -0.281 119.909 120.200 -0.016 0.000 2.465 44 E HA 0.158 4.509 4.350 0.003 0.000 0.260 44 E C 1.172 177.765 176.600 -0.011 0.000 0.980 44 E CA 1.423 57.814 56.400 -0.014 0.000 0.927 44 E CB -0.113 29.580 29.700 -0.012 0.000 0.934 44 E HN 0.783 nan 8.360 nan 0.000 0.459 45 G N 2.619 111.412 108.800 -0.012 0.000 2.195 45 G HA2 -0.235 3.727 3.960 0.003 0.000 0.246 45 G HA3 -0.235 3.727 3.960 0.003 0.000 0.246 45 G C -0.055 174.840 174.900 -0.008 0.000 0.984 45 G CA 0.203 45.297 45.100 -0.009 0.000 0.633 45 G HN 0.473 nan 8.290 nan 0.000 0.525 46 V N 0.965 120.872 119.914 -0.012 0.000 2.680 46 V HA 0.746 4.868 4.120 0.003 0.000 0.309 46 V C 0.225 176.307 176.094 -0.020 0.000 1.052 46 V CA -0.431 61.864 62.300 -0.008 0.000 0.908 46 V CB 1.976 33.798 31.823 -0.001 0.000 1.001 46 V HN 0.296 nan 8.190 nan 0.000 0.431 47 S N 2.620 118.305 115.700 -0.026 0.000 2.489 47 S HA 0.725 5.196 4.470 0.003 0.000 0.291 47 S C 0.249 174.846 174.600 -0.005 0.000 1.151 47 S CA -0.369 57.812 58.200 -0.030 0.000 1.082 47 S CB 1.573 64.735 63.200 -0.063 0.000 1.019 47 S HN 1.062 nan 8.310 nan 0.000 0.492 48 A N 3.346 126.162 122.820 -0.008 0.000 2.371 48 A HA 0.596 4.918 4.320 0.003 0.000 0.257 48 A C -0.218 177.385 177.584 0.032 0.000 1.089 48 A CA -0.420 51.617 52.037 0.001 0.000 0.794 48 A CB 0.062 19.049 19.000 -0.023 0.000 1.029 48 A HN 0.827 nan 8.150 nan 0.000 0.488 49 L N 1.780 123.047 121.223 0.073 0.000 2.334 49 L HA 0.382 4.724 4.340 0.003 0.000 0.275 49 L C 1.121 178.045 176.870 0.089 0.000 1.036 49 L CA -0.573 54.339 54.840 0.119 0.000 0.807 49 L CB 1.771 43.976 42.059 0.244 0.000 1.231 49 L HN 0.961 nan 8.230 nan 0.000 0.438 50 S N -0.422 115.325 115.700 0.079 0.000 2.606 50 S HA -0.040 4.432 4.470 0.003 0.000 0.257 50 S C 0.707 175.360 174.600 0.088 0.000 1.327 50 S CA -0.133 58.101 58.200 0.057 0.000 0.984 50 S CB 0.922 64.148 63.200 0.044 0.000 0.941 50 S HN 0.780 nan 8.310 nan 0.000 0.576 51 D N 1.055 121.491 120.400 0.060 0.000 2.116 51 D HA -0.143 4.499 4.640 0.003 0.000 0.193 51 D C 2.014 178.373 176.300 0.097 0.000 0.998 51 D CA 1.967 56.012 54.000 0.075 0.000 0.836 51 D CB -0.568 40.256 40.800 0.041 0.000 0.951 51 D HN 0.677 nan 8.370 nan 0.000 0.449 52 A N -0.113 122.747 122.820 0.066 0.000 1.873 52 A HA -0.205 4.116 4.320 0.003 0.000 0.215 52 A C 2.216 179.834 177.584 0.056 0.000 1.186 52 A CA 1.688 53.755 52.037 0.050 0.000 0.616 52 A CB -0.757 18.263 19.000 0.033 0.000 0.823 52 A HN 0.366 nan 8.150 nan 0.000 0.442 53 Q N -2.020 117.824 119.800 0.074 0.000 2.084 53 Q HA -0.217 4.124 4.340 0.003 0.000 0.202 53 Q C 2.044 178.101 176.000 0.095 0.000 0.978 53 Q CA 1.901 57.749 55.803 0.075 0.000 0.844 53 Q CB -0.370 28.423 28.738 0.092 0.000 0.898 53 Q HN 0.808 nan 8.270 nan 0.000 0.426 54 Y N 1.662 121.990 120.300 0.047 0.000 2.181 54 Y HA -0.183 4.368 4.550 0.003 0.000 0.288 54 Y C 1.908 177.832 175.900 0.041 0.000 1.146 54 Y CA 1.350 59.503 58.100 0.088 0.000 1.164 54 Y CB -0.040 38.468 38.460 0.079 0.000 0.982 54 Y HN 0.131 nan 8.280 nan 0.000 0.515 55 N N 0.164 118.911 118.700 0.078 0.000 2.188 55 N HA -0.201 4.541 4.740 0.003 0.000 0.184 55 N C 1.856 177.290 175.510 -0.127 0.000 1.018 55 N CA 1.414 54.443 53.050 -0.036 0.000 0.858 55 N CB -0.236 38.261 38.487 0.016 0.000 0.989 55 N HN 0.571 nan 8.380 nan 0.000 0.426 56 E N 0.998 121.145 120.200 -0.088 0.000 2.077 56 E HA -0.109 4.243 4.350 0.003 0.000 0.193 56 E C 1.864 178.358 176.600 -0.176 0.000 0.989 56 E CA 0.974 57.315 56.400 -0.099 0.000 0.800 56 E CB 0.039 29.710 29.700 -0.048 0.000 0.746 56 E HN 0.283 nan 8.360 nan 0.000 0.452 57 A N 0.917 123.586 122.820 -0.251 0.000 1.898 57 A HA -0.209 4.112 4.320 0.003 0.000 0.216 57 A C 1.950 179.086 177.584 -0.747 0.000 1.181 57 A CA 1.682 53.458 52.037 -0.436 0.000 0.620 57 A CB -0.787 17.961 19.000 -0.420 0.000 0.819 57 A HN 0.346 nan 8.150 nan 0.000 0.442 58 N N -0.145 118.098 118.700 -0.762 0.000 2.084 58 N HA -0.203 4.538 4.740 0.003 0.000 0.190 58 N C 1.775 176.998 175.510 -0.479 0.000 1.030 58 N CA 1.961 54.580 53.050 -0.718 0.000 0.849 58 N CB -0.238 37.915 38.487 -0.556 0.000 1.012 58 N HN 0.544 nan 8.380 nan 0.000 0.423 59 K N 0.307 120.509 120.400 -0.331 0.000 2.032 59 K HA -0.114 4.207 4.320 0.003 0.000 0.209 59 K C 1.921 178.476 176.600 -0.076 0.000 1.048 59 K CA 1.402 57.584 56.287 -0.174 0.000 0.927 59 K CB -0.208 32.223 32.500 -0.115 0.000 0.712 59 K HN 0.240 nan 8.250 nan 0.000 0.441 60 I N 0.189 120.694 120.570 -0.109 0.000 2.226 60 I HA -0.293 3.879 4.170 0.003 0.000 0.245 60 I C 2.330 178.437 176.117 -0.018 0.000 1.100 60 I CA 1.328 62.592 61.300 -0.061 0.000 1.374 60 I CB -0.379 37.573 38.000 -0.080 0.000 1.057 60 I HN 0.254 nan 8.210 nan 0.000 0.413 61 Y N 1.003 121.204 120.300 -0.165 0.000 2.145 61 Y HA -0.298 4.254 4.550 0.003 0.000 0.286 61 Y C 2.295 178.324 175.900 0.216 0.000 1.145 61 Y CA 1.719 59.806 58.100 -0.023 0.000 1.148 61 Y CB -0.289 38.075 38.460 -0.160 0.000 0.981 61 Y HN -0.030 nan 8.280 nan 0.000 0.507 62 F N 0.765 120.718 119.950 0.006 0.000 2.146 62 F HA -0.145 4.384 4.527 0.003 0.000 0.298 62 F C 2.330 178.106 175.800 -0.040 0.000 1.096 62 F CA 1.659 59.657 58.000 -0.004 0.000 1.275 62 F CB -0.892 38.135 39.000 0.044 0.000 1.008 62 F HN 0.174 nan 8.300 nan 0.000 0.480 63 E N -0.499 119.797 120.200 0.161 0.000 2.107 63 E HA -0.115 4.237 4.350 0.003 0.000 0.191 63 E C 2.139 178.754 176.600 0.026 0.000 0.982 63 E CA 0.947 57.408 56.400 0.103 0.000 0.809 63 E CB 0.015 29.769 29.700 0.089 0.000 0.756 63 E HN 0.409 nan 8.360 nan 0.000 0.459 64 R N -0.957 119.519 120.500 -0.040 0.000 2.257 64 R HA 0.185 4.527 4.340 0.003 0.000 0.195 64 R C 1.985 178.196 176.300 -0.148 0.000 0.921 64 R CA 0.493 56.542 56.100 -0.085 0.000 1.069 64 R CB 0.352 30.610 30.300 -0.071 0.000 1.115 64 R HN 0.156 nan 8.270 nan 0.000 0.571 65 C N -0.084 119.052 119.300 -0.273 0.000 2.689 65 C HA 0.371 4.832 4.460 0.003 0.000 0.336 65 C C 2.612 177.334 174.990 -0.447 0.000 1.304 65 C CA 0.077 58.881 59.018 -0.357 0.000 1.860 65 C CB 0.135 27.501 27.740 -0.624 0.000 2.405 65 C HN 0.496 nan 8.230 nan 0.000 0.557 66 A N 1.667 124.122 122.820 -0.608 0.000 2.019 66 A HA 0.108 4.429 4.320 0.003 0.000 0.219 66 A C 2.290 179.774 177.584 -0.168 0.000 1.164 66 A CA 2.003 53.820 52.037 -0.366 0.000 0.644 66 A CB -1.145 17.651 19.000 -0.340 0.000 0.805 66 A HN 0.553 nan 8.150 nan 0.000 0.449 67 G N -0.806 107.900 108.800 -0.156 0.000 2.476 67 G HA2 -0.305 3.657 3.960 0.003 0.000 0.218 67 G HA3 -0.305 3.657 3.960 0.003 0.000 0.218 67 G C 1.534 176.358 174.900 -0.127 0.000 1.164 67 G CA 1.486 46.511 45.100 -0.127 0.000 0.768 67 G HN 0.539 nan 8.290 nan 0.000 0.560 68 C N -0.975 118.229 119.300 -0.161 0.000 2.504 68 C HA 0.262 4.724 4.460 0.003 0.000 0.279 68 C C 2.202 177.032 174.990 -0.266 0.000 1.358 68 C CA 0.271 59.142 59.018 -0.246 0.000 1.747 68 C CB -0.669 26.852 27.740 -0.364 0.000 2.037 68 C HN 0.504 nan 8.230 nan 0.000 0.503 69 H N -0.065 119.019 119.070 0.023 0.000 2.750 69 H HA 0.299 4.857 4.556 0.003 0.000 0.263 69 H C 1.288 176.707 175.328 0.153 0.000 0.964 69 H CA 1.208 57.324 56.048 0.114 0.000 1.205 69 H CB 0.388 30.262 29.762 0.187 0.000 1.454 69 H HN 0.502 nan 8.280 nan 0.000 0.503 70 G N 0.771 109.689 108.800 0.196 0.000 2.719 70 G HA2 -0.236 3.726 3.960 0.003 0.000 0.686 70 G HA3 -0.236 3.726 3.960 0.003 0.000 0.686 70 G C 0.981 176.007 174.900 0.209 0.000 1.201 70 G CA -0.025 45.175 45.100 0.166 0.000 0.768 70 G HN 0.279 nan 8.290 nan 0.000 0.629 71 V N -0.265 119.660 119.914 0.018 0.000 2.515 71 V HA 0.054 4.175 4.120 0.003 0.000 0.250 71 V C 2.463 178.585 176.094 0.046 0.000 1.058 71 V CA 2.317 64.547 62.300 -0.116 0.000 1.064 71 V CB -0.609 30.791 31.823 -0.705 0.000 0.675 71 V HN 0.750 nan 8.190 nan 0.000 0.461 72 L N -0.540 120.718 121.223 0.059 0.000 2.558 72 L HA 0.340 4.681 4.340 0.003 0.000 0.225 72 L C 1.403 178.321 176.870 0.080 0.000 1.128 72 L CA 0.169 55.053 54.840 0.073 0.000 0.868 72 L CB -0.319 41.805 42.059 0.110 0.000 1.006 72 L HN 0.325 nan 8.230 nan 0.000 0.454 73 R N -0.610 119.977 120.500 0.146 0.000 3.656 73 R HA -0.148 4.194 4.340 0.003 0.000 0.297 73 R C 0.510 176.875 176.300 0.108 0.000 1.166 73 R CA 0.245 56.445 56.100 0.166 0.000 0.799 73 R CB -1.537 28.807 30.300 0.073 0.000 1.285 73 R HN 0.215 nan 8.270 nan 0.000 0.477 74 K N 0.835 121.275 120.400 0.066 0.000 2.404 74 K HA 0.130 4.451 4.320 0.003 0.000 0.194 74 K C 0.942 177.555 176.600 0.020 0.000 1.023 74 K CA 1.045 57.317 56.287 -0.026 0.000 1.094 74 K CB 0.824 33.207 32.500 -0.195 0.000 0.841 74 K HN 0.571 nan 8.250 nan 0.000 0.523 75 G N 0.224 109.116 108.800 0.153 0.000 2.785 75 G HA2 0.030 3.992 3.960 0.003 0.000 0.686 75 G HA3 0.030 3.992 3.960 0.003 0.000 0.686 75 G C -0.181 174.901 174.900 0.304 0.000 1.155 75 G CA -0.341 44.891 45.100 0.220 0.000 0.760 75 G HN 0.322 nan 8.290 nan 0.000 0.624 76 A N 0.677 123.634 122.820 0.228 0.000 2.446 76 A HA 0.880 5.202 4.320 0.003 0.000 0.199 76 A C 2.223 179.926 177.584 0.199 0.000 1.677 76 A CA 1.277 53.484 52.037 0.283 0.000 1.600 76 A CB -0.563 18.532 19.000 0.159 0.000 1.583 76 A HN 2.301 nan 8.150 nan 0.000 0.551 77 T N -1.516 112.968 114.554 -0.117 0.000 3.023 77 T HA 0.352 4.704 4.350 0.003 0.000 0.266 77 T C 0.963 175.521 174.700 -0.237 0.000 1.093 77 T CA 0.992 62.840 62.100 -0.421 0.000 1.129 77 T CB -0.480 68.106 68.868 -0.470 0.000 0.899 77 T HN 0.977 nan 8.240 nan 0.000 0.491 78 G N 1.502 110.160 108.800 -0.237 0.000 2.434 78 G HA2 0.551 4.512 3.960 0.003 0.000 0.330 78 G HA3 0.551 4.512 3.960 0.003 0.000 0.330 78 G C -0.434 174.479 174.900 0.022 0.000 1.155 78 G CA -1.189 43.757 45.100 -0.257 0.000 0.917 78 G HN 0.640 nan 8.290 nan 0.000 0.493 79 K N -0.081 120.430 120.400 0.186 0.000 2.187 79 K HA 0.581 4.903 4.320 0.003 0.000 0.247 79 K C 0.406 177.176 176.600 0.284 0.000 1.019 79 K CA -0.181 56.228 56.287 0.204 0.000 0.893 79 K CB 0.590 33.172 32.500 0.136 0.000 1.025 79 K HN 0.474 nan 8.250 nan 0.000 0.500 80 A N 1.399 124.318 122.820 0.165 0.000 2.483 80 A HA 0.211 4.532 4.320 0.003 0.000 0.238 80 A C 0.259 177.893 177.584 0.084 0.000 1.070 80 A CA -0.332 51.782 52.037 0.127 0.000 0.770 80 A CB -0.284 18.754 19.000 0.064 0.000 1.008 80 A HN 0.710 nan 8.150 nan 0.000 0.497 81 L N 2.391 123.652 121.223 0.062 0.000 3.291 81 L HA 0.150 4.491 4.340 0.003 0.000 0.307 81 L C 0.620 177.480 176.870 -0.015 0.000 1.303 81 L CA -0.269 54.568 54.840 -0.005 0.000 0.949 81 L CB 0.003 42.031 42.059 -0.051 0.000 1.375 81 L HN 0.899 nan 8.230 nan 0.000 0.596 82 T N -3.589 110.962 114.554 -0.005 0.000 2.856 82 T HA 0.159 4.511 4.350 0.003 0.000 0.306 82 T C -1.664 173.018 174.700 -0.029 0.000 1.062 82 T CA -1.294 60.794 62.100 -0.020 0.000 1.083 82 T CB 0.845 69.709 68.868 -0.006 0.000 0.984 82 T HN -0.102 nan 8.240 nan 0.000 0.542 83 P HA -0.153 nan 4.420 nan 0.000 0.216 83 P C 1.451 178.739 177.300 -0.021 0.000 1.150 83 P CA 1.284 64.364 63.100 -0.033 0.000 0.843 83 P CB -0.059 31.617 31.700 -0.039 0.000 0.787 84 D N 0.018 120.407 120.400 -0.018 0.000 2.123 84 D HA -0.174 4.468 4.640 0.003 0.000 0.196 84 D C 1.916 178.205 176.300 -0.019 0.000 0.992 84 D CA 1.317 55.308 54.000 -0.015 0.000 0.833 84 D CB -1.138 39.655 40.800 -0.012 0.000 0.954 84 D HN 0.218 nan 8.370 nan 0.000 0.455 85 L N 0.660 121.870 121.223 -0.021 0.000 2.095 85 L HA -0.066 4.276 4.340 0.003 0.000 0.204 85 L C 2.945 179.793 176.870 -0.037 0.000 1.080 85 L CA 1.621 56.443 54.840 -0.031 0.000 0.759 85 L CB -0.924 41.118 42.059 -0.028 0.000 0.914 85 L HN 0.204 nan 8.230 nan 0.000 0.439 86 T N -2.532 112.008 114.554 -0.025 0.000 2.904 86 T HA -0.146 4.205 4.350 0.003 0.000 0.267 86 T C 1.980 176.686 174.700 0.010 0.000 1.059 86 T CA 0.710 62.804 62.100 -0.009 0.000 1.137 86 T CB -0.239 68.627 68.868 -0.004 0.000 0.879 86 T HN 0.234 nan 8.240 nan 0.000 0.467 87 R N 1.072 121.575 120.500 0.006 0.000 2.148 87 R HA 0.013 4.355 4.340 0.003 0.000 0.227 87 R C 2.072 178.376 176.300 0.008 0.000 1.103 87 R CA 1.353 57.464 56.100 0.018 0.000 0.983 87 R CB -0.219 30.086 30.300 0.009 0.000 0.874 87 R HN 0.404 nan 8.270 nan 0.000 0.451 88 D N 0.672 121.063 120.400 -0.016 0.000 2.149 88 D HA -0.091 4.551 4.640 0.003 0.000 0.201 88 D C 1.918 178.186 176.300 -0.053 0.000 0.972 88 D CA 0.928 54.909 54.000 -0.032 0.000 0.835 88 D CB -0.023 40.749 40.800 -0.046 0.000 0.966 88 D HN 0.156 nan 8.370 nan 0.000 0.476 89 L N 0.041 121.221 121.223 -0.072 0.000 2.017 89 L HA 0.047 4.389 4.340 0.003 0.000 0.208 89 L C 1.278 178.153 176.870 0.008 0.000 1.073 89 L CA 0.980 55.746 54.840 -0.125 0.000 0.745 89 L CB -0.659 41.319 42.059 -0.135 0.000 0.894 89 L HN 0.161 nan 8.230 nan 0.000 0.432 90 G N -1.916 106.926 108.800 0.070 0.000 2.690 90 G HA2 -0.292 3.670 3.960 0.003 0.000 0.686 90 G HA3 -0.292 3.670 3.960 0.003 0.000 0.686 90 G C -0.113 174.901 174.900 0.190 0.000 1.277 90 G CA -0.115 45.062 45.100 0.129 0.000 0.799 90 G HN 0.083 nan 8.290 nan 0.000 0.613 91 F N 0.897 120.891 119.950 0.073 0.000 2.095 91 F HA -0.092 4.437 4.527 0.003 0.000 0.298 91 F C 2.337 178.189 175.800 0.086 0.000 1.104 91 F CA 2.751 60.795 58.000 0.073 0.000 1.232 91 F CB -0.021 39.009 39.000 0.051 0.000 0.987 91 F HN 0.516 nan 8.300 nan 0.000 0.475 92 D N -0.748 119.764 120.400 0.187 0.000 2.104 92 D HA -0.272 4.370 4.640 0.003 0.000 0.194 92 D C 1.982 178.293 176.300 0.018 0.000 0.994 92 D CA 1.886 55.936 54.000 0.084 0.000 0.830 92 D CB -0.959 39.937 40.800 0.160 0.000 0.959 92 D HN 0.490 nan 8.370 nan 0.000 0.452 93 Y N 1.368 121.657 120.300 -0.018 0.000 2.145 93 Y HA -0.158 4.394 4.550 0.003 0.000 0.286 93 Y C 2.229 178.119 175.900 -0.017 0.000 1.145 93 Y CA 1.333 59.433 58.100 0.000 0.000 1.148 93 Y CB -0.436 38.025 38.460 0.001 0.000 0.981 93 Y HN -0.093 nan 8.280 nan 0.000 0.507 94 L N 0.305 121.502 121.223 -0.045 0.000 2.012 94 L HA -0.299 4.043 4.340 0.003 0.000 0.210 94 L C 2.743 179.472 176.870 -0.235 0.000 1.073 94 L CA 2.046 56.796 54.840 -0.151 0.000 0.748 94 L CB -0.838 41.170 42.059 -0.084 0.000 0.891 94 L HN 0.352 nan 8.230 nan 0.000 0.431 95 Q N -0.127 119.431 119.800 -0.403 0.000 2.061 95 Q HA -0.213 4.129 4.340 0.003 0.000 0.204 95 Q C 2.307 178.180 176.000 -0.212 0.000 0.984 95 Q CA 2.265 57.830 55.803 -0.398 0.000 0.846 95 Q CB 0.041 28.418 28.738 -0.602 0.000 0.902 95 Q HN 0.442 nan 8.270 nan 0.000 0.421 96 S N 0.090 115.680 115.700 -0.183 0.000 2.368 96 S HA -0.123 4.348 4.470 0.003 0.000 0.224 96 S C 1.425 175.973 174.600 -0.086 0.000 1.029 96 S CA 1.090 59.209 58.200 -0.134 0.000 0.988 96 S CB -0.405 62.747 63.200 -0.080 0.000 0.838 96 S HN 0.445 nan 8.310 nan 0.000 0.462 97 F N 1.989 121.755 119.950 -0.307 0.000 2.146 97 F HA 0.057 4.585 4.527 0.003 0.000 0.298 97 F C 1.758 177.524 175.800 -0.056 0.000 1.096 97 F CA 1.146 58.999 58.000 -0.245 0.000 1.275 97 F CB -0.174 38.466 39.000 -0.601 0.000 1.008 97 F HN 0.099 nan 8.300 nan 0.000 0.480 98 I N -0.854 119.799 120.570 0.139 0.000 2.928 98 I HA -0.186 3.986 4.170 0.003 0.000 0.266 98 I C 1.908 178.050 176.117 0.041 0.000 1.234 98 I CA 0.866 62.253 61.300 0.144 0.000 1.483 98 I CB -0.702 37.364 38.000 0.109 0.000 1.097 98 I HN 0.061 nan 8.210 nan 0.000 0.455 99 T N 0.236 114.748 114.554 -0.071 0.000 2.833 99 T HA -0.191 4.161 4.350 0.003 0.000 0.269 99 T C 1.608 176.188 174.700 -0.199 0.000 1.054 99 T CA 1.478 63.477 62.100 -0.169 0.000 1.135 99 T CB -0.317 68.382 68.868 -0.282 0.000 0.869 99 T HN 0.308 nan 8.240 nan 0.000 0.466 100 Y N 1.393 121.628 120.300 -0.109 0.000 2.352 100 Y HA 0.220 4.772 4.550 0.003 0.000 0.292 100 Y C 1.914 177.780 175.900 -0.056 0.000 1.136 100 Y CA 0.648 58.682 58.100 -0.109 0.000 1.227 100 Y CB -0.499 37.843 38.460 -0.196 0.000 0.991 100 Y HN 0.430 nan 8.280 nan 0.000 0.545 101 G N -0.414 108.460 108.800 0.124 0.000 2.526 101 G HA2 0.029 3.990 3.960 0.003 0.000 0.250 101 G HA3 0.029 3.990 3.960 0.003 0.000 0.250 101 G C -0.670 174.287 174.900 0.095 0.000 1.289 101 G CA -0.520 44.627 45.100 0.079 0.000 0.947 101 G HN 0.634 nan 8.290 nan 0.000 0.517 102 S N -0.730 114.940 115.700 -0.049 0.000 2.627 102 S HA 0.856 5.328 4.470 0.003 0.000 0.283 102 S C -3.287 171.196 174.600 -0.195 0.000 1.127 102 S CA -1.204 56.839 58.200 -0.262 0.000 0.863 102 S CB 2.491 65.523 63.200 -0.280 0.000 1.121 102 S HN 0.651 nan 8.310 nan 0.000 0.479 103 P HA 0.291 nan 4.420 nan 0.000 0.265 103 P C -0.392 176.825 177.300 -0.138 0.000 1.193 103 P CA 0.137 63.145 63.100 -0.153 0.000 0.765 103 P CB 0.110 31.720 31.700 -0.149 0.000 0.823 104 A N 3.597 126.346 122.820 -0.118 0.000 2.425 104 A HA 0.497 4.819 4.320 0.003 0.000 0.242 104 A C 1.165 178.655 177.584 -0.157 0.000 1.077 104 A CA 0.491 52.449 52.037 -0.132 0.000 0.781 104 A CB -0.327 18.601 19.000 -0.121 0.000 1.020 104 A HN 0.596 nan 8.150 nan 0.000 0.494 105 G N 0.500 109.174 108.800 -0.211 0.000 2.666 105 G HA2 0.475 4.437 3.960 0.003 0.000 0.207 105 G HA3 0.475 4.437 3.960 0.003 0.000 0.207 105 G C 0.290 174.988 174.900 -0.336 0.000 1.481 105 G CA -0.785 44.143 45.100 -0.287 0.000 1.071 105 G HN 0.595 nan 8.290 nan 0.000 0.572 106 M N 1.354 120.622 119.600 -0.553 0.000 2.242 106 M HA 0.258 4.739 4.480 0.003 0.000 0.344 106 M C -2.175 173.813 176.300 -0.520 0.000 1.140 106 M CA -2.057 52.977 55.300 -0.442 0.000 1.160 106 M CB 0.598 33.001 32.600 -0.328 0.000 1.491 106 M HN 0.104 nan 8.290 nan 0.000 0.459 107 P HA 0.150 nan 4.420 nan 0.000 0.269 107 P C -0.128 176.909 177.300 -0.438 0.000 1.215 107 P CA 0.169 63.059 63.100 -0.349 0.000 0.780 107 P CB 0.376 31.889 31.700 -0.312 0.000 0.898 108 N N -0.306 118.204 118.700 -0.315 0.000 2.878 108 N HA -0.164 4.577 4.740 0.003 0.000 0.247 108 N C 0.221 175.855 175.510 0.206 0.000 1.021 108 N CA 1.639 54.578 53.050 -0.186 0.000 0.873 108 N CB -1.473 36.659 38.487 -0.592 0.000 1.128 108 N HN 0.879 nan 8.380 nan 0.000 0.571 109 W N -3.202 118.114 121.300 0.027 0.000 1.402 109 W HA 0.227 4.889 4.660 0.003 0.000 0.142 109 W C 0.326 176.902 176.519 0.095 0.000 0.643 109 W CA 0.124 57.539 57.345 0.117 0.000 0.689 109 W CB -0.537 29.064 29.460 0.234 0.000 0.608 109 W HN 0.057 nan 8.180 nan 0.000 0.536 110 G N 2.576 110.952 108.800 -0.707 0.000 2.651 110 G HA2 0.353 4.314 3.960 0.003 0.000 0.260 110 G HA3 0.353 4.314 3.960 0.003 0.000 0.260 110 G C -0.126 174.601 174.900 -0.288 0.000 1.216 110 G CA 0.554 45.204 45.100 -0.750 0.000 0.913 110 G HN 0.032 nan 8.290 nan 0.000 0.535 111 T N -1.764 112.659 114.554 -0.218 0.000 2.898 111 T HA 0.260 4.611 4.350 0.003 0.000 0.301 111 T C 1.869 176.491 174.700 -0.130 0.000 1.049 111 T CA 0.422 62.449 62.100 -0.120 0.000 1.095 111 T CB 0.687 69.502 68.868 -0.087 0.000 0.976 111 T HN 0.727 nan 8.240 nan 0.000 0.539 112 S N 2.050 117.696 115.700 -0.090 0.000 2.470 112 S HA 0.249 4.721 4.470 0.003 0.000 0.225 112 S C 1.801 176.354 174.600 -0.078 0.000 1.006 112 S CA 0.686 58.836 58.200 -0.084 0.000 0.934 112 S CB -0.349 62.815 63.200 -0.061 0.000 0.778 112 S HN 1.698 nan 8.310 nan 0.000 0.517 113 G N 0.827 109.583 108.800 -0.073 0.000 2.176 113 G HA2 -0.226 3.736 3.960 0.003 0.000 0.253 113 G HA3 -0.226 3.736 3.960 0.003 0.000 0.253 113 G C -0.298 174.575 174.900 -0.045 0.000 0.979 113 G CA 0.099 45.157 45.100 -0.071 0.000 0.641 113 G HN 0.608 nan 8.290 nan 0.000 0.530 114 E N -0.044 120.133 120.200 -0.038 0.000 2.283 114 E HA 0.637 4.989 4.350 0.003 0.000 0.278 114 E C 0.139 176.726 176.600 -0.022 0.000 1.027 114 E CA -0.251 56.132 56.400 -0.027 0.000 0.843 114 E CB 1.247 30.930 29.700 -0.028 0.000 1.062 114 E HN 0.340 nan 8.360 nan 0.000 0.401 115 L N 1.920 123.132 121.223 -0.017 0.000 2.381 115 L HA 0.339 4.681 4.340 0.003 0.000 0.268 115 L C 0.197 177.056 176.870 -0.018 0.000 0.997 115 L CA -0.855 53.977 54.840 -0.014 0.000 0.818 115 L CB 2.015 44.072 42.059 -0.003 0.000 1.310 115 L HN 0.572 nan 8.230 nan 0.000 0.416 116 S N 0.977 116.668 115.700 -0.014 0.000 2.645 116 S HA 0.438 4.910 4.470 0.003 0.000 0.266 116 S C 1.137 175.730 174.600 -0.012 0.000 1.258 116 S CA -0.057 58.134 58.200 -0.015 0.000 0.990 116 S CB 1.596 64.791 63.200 -0.009 0.000 0.967 116 S HN 0.720 nan 8.310 nan 0.000 0.556 117 A N 0.437 123.249 122.820 -0.012 0.000 1.908 117 A HA -0.157 4.165 4.320 0.003 0.000 0.218 117 A C 2.143 179.735 177.584 0.013 0.000 1.181 117 A CA 1.922 53.955 52.037 -0.007 0.000 0.627 117 A CB -1.297 17.700 19.000 -0.005 0.000 0.818 117 A HN 1.012 nan 8.150 nan 0.000 0.445 118 E N -0.453 119.756 120.200 0.016 0.000 2.077 118 E HA -0.256 4.096 4.350 0.003 0.000 0.193 118 E C 2.190 178.808 176.600 0.031 0.000 0.989 118 E CA 1.406 57.823 56.400 0.029 0.000 0.800 118 E CB -0.174 29.538 29.700 0.021 0.000 0.746 118 E HN 0.772 nan 8.360 nan 0.000 0.452 119 Q N -0.124 119.684 119.800 0.014 0.000 2.124 119 Q HA -0.140 4.202 4.340 0.003 0.000 0.202 119 Q C 2.336 178.346 176.000 0.018 0.000 0.977 119 Q CA 1.502 57.311 55.803 0.009 0.000 0.850 119 Q CB 0.087 28.822 28.738 -0.004 0.000 0.901 119 Q HN 0.218 nan 8.270 nan 0.000 0.429 120 V N 1.575 121.497 119.914 0.013 0.000 2.287 120 V HA -0.272 3.849 4.120 0.003 0.000 0.248 120 V C 1.508 177.613 176.094 0.018 0.000 1.053 120 V CA 2.081 64.384 62.300 0.006 0.000 1.027 120 V CB -0.506 31.303 31.823 -0.023 0.000 0.646 120 V HN 0.329 nan 8.190 nan 0.000 0.447 121 D N 0.002 120.439 120.400 0.061 0.000 2.117 121 D HA -0.123 4.519 4.640 0.003 0.000 0.197 121 D C 2.154 178.572 176.300 0.197 0.000 0.987 121 D CA 1.113 55.214 54.000 0.168 0.000 0.829 121 D CB -0.317 40.618 40.800 0.226 0.000 0.961 121 D HN 0.327 nan 8.370 nan 0.000 0.460 122 L N 0.008 121.305 121.223 0.122 0.000 2.012 122 L HA -0.188 4.154 4.340 0.003 0.000 0.210 122 L C 2.407 179.350 176.870 0.121 0.000 1.073 122 L CA 0.825 55.730 54.840 0.110 0.000 0.748 122 L CB -0.352 41.733 42.059 0.044 0.000 0.891 122 L HN 0.076 nan 8.230 nan 0.000 0.431 123 M N -0.524 119.125 119.600 0.081 0.000 2.117 123 M HA -0.140 4.342 4.480 0.003 0.000 0.262 123 M C 2.584 178.977 176.300 0.154 0.000 1.065 123 M CA 1.945 57.304 55.300 0.100 0.000 1.114 123 M CB -1.525 31.122 32.600 0.078 0.000 1.361 123 M HN 0.278 nan 8.290 nan 0.000 0.408 124 A N 0.880 123.757 122.820 0.094 0.000 1.902 124 A HA -0.179 4.143 4.320 0.003 0.000 0.217 124 A C 2.106 179.817 177.584 0.212 0.000 1.181 124 A CA 1.797 53.861 52.037 0.046 0.000 0.623 124 A CB -0.746 18.087 19.000 -0.278 0.000 0.818 124 A HN 0.501 nan 8.150 nan 0.000 0.443 125 N N -1.523 117.371 118.700 0.323 0.000 2.142 125 N HA -0.156 4.585 4.740 0.003 0.000 0.186 125 N C 1.626 177.278 175.510 0.237 0.000 1.023 125 N CA 1.639 54.874 53.050 0.309 0.000 0.852 125 N CB -0.581 38.069 38.487 0.272 0.000 0.998 125 N HN 0.681 nan 8.380 nan 0.000 0.424 126 Y N 1.923 122.275 120.300 0.087 0.000 2.165 126 Y HA -0.089 4.463 4.550 0.003 0.000 0.286 126 Y C 2.137 178.042 175.900 0.007 0.000 1.155 126 Y CA 1.346 59.461 58.100 0.025 0.000 1.164 126 Y CB -0.368 38.024 38.460 -0.114 0.000 0.978 126 Y HN -0.024 nan 8.280 nan 0.000 0.513 127 L N -0.166 121.118 121.223 0.102 0.000 2.362 127 L HA -0.188 4.153 4.340 0.003 0.000 0.219 127 L C 1.882 178.730 176.870 -0.038 0.000 1.134 127 L CA 0.794 55.625 54.840 -0.016 0.000 0.807 127 L CB -0.384 41.709 42.059 0.056 0.000 0.927 127 L HN 0.337 nan 8.230 nan 0.000 0.447 128 L N -0.763 120.472 121.223 0.019 0.000 2.558 128 L HA 0.095 4.437 4.340 0.003 0.000 0.225 128 L C 0.707 177.569 176.870 -0.014 0.000 1.128 128 L CA -0.019 54.836 54.840 0.025 0.000 0.868 128 L CB 0.078 42.190 42.059 0.089 0.000 1.006 128 L HN 0.160 nan 8.230 nan 0.000 0.454 129 L N -0.834 120.359 121.223 -0.050 0.000 2.387 129 L HA 0.267 4.609 4.340 0.003 0.000 0.266 129 L C -0.131 176.671 176.870 -0.114 0.000 1.059 129 L CA -0.694 54.108 54.840 -0.064 0.000 0.801 129 L CB 0.886 42.941 42.059 -0.008 0.000 1.223 129 L HN -0.056 nan 8.230 nan 0.000 0.456 130 D N 2.532 122.874 120.400 -0.097 0.000 2.316 130 D HA 0.222 4.864 4.640 0.003 0.000 0.245 130 D C -2.162 174.084 176.300 -0.089 0.000 1.171 130 D CA -0.846 53.102 54.000 -0.088 0.000 0.856 130 D CB 1.107 41.868 40.800 -0.065 0.000 1.090 130 D HN 0.247 nan 8.370 nan 0.000 0.476 131 P HA 0.275 nan 4.420 nan 0.000 0.282 131 P C -0.955 176.356 177.300 0.019 0.000 1.249 131 P CA -0.561 62.522 63.100 -0.029 0.000 0.806 131 P CB 1.244 32.902 31.700 -0.070 0.000 0.984 132 A N 2.042 124.900 122.820 0.063 0.000 2.282 132 A HA 0.658 4.980 4.320 0.003 0.000 0.319 132 A C 0.056 177.695 177.584 0.093 0.000 1.121 132 A CA -0.617 51.462 52.037 0.069 0.000 0.836 132 A CB 0.415 19.455 19.000 0.066 0.000 1.146 132 A HN 0.613 nan 8.150 nan 0.000 0.494 133 A N 2.249 125.134 122.820 0.108 0.000 2.328 133 A HA 0.640 4.962 4.320 0.003 0.000 0.284 133 A C -2.256 175.403 177.584 0.125 0.000 1.160 133 A CA -1.348 50.761 52.037 0.120 0.000 0.818 133 A CB -0.622 18.532 19.000 0.256 0.000 1.087 133 A HN 0.636 nan 8.150 nan 0.000 0.504 134 P HA 0.221 nan 4.420 nan 0.000 0.269 134 P C -2.491 175.018 177.300 0.347 0.000 1.217 134 P CA -0.675 62.444 63.100 0.031 0.000 0.783 134 P CB -0.432 31.024 31.700 -0.406 0.000 0.898 135 P HA 0.025 nan 4.420 nan 0.000 0.267 135 P C 0.036 177.645 177.300 0.515 0.000 1.200 135 P CA 0.414 63.732 63.100 0.363 0.000 0.772 135 P CB 0.358 32.226 31.700 0.280 0.000 0.855 136 E N 1.043 121.445 120.200 0.337 0.000 2.369 136 E HA 0.299 4.651 4.350 0.003 0.000 0.255 136 E C -0.791 175.965 176.600 0.261 0.000 1.172 136 E CA -0.014 56.529 56.400 0.239 0.000 0.932 136 E CB 0.403 30.173 29.700 0.116 0.000 1.040 136 E HN 0.341 nan 8.360 nan 0.000 0.454 137 F N 0.250 120.213 119.950 0.020 0.000 2.949 137 F HA 0.384 4.913 4.527 0.003 0.000 0.376 137 F C 0.125 175.912 175.800 -0.022 0.000 1.205 137 F CA -0.321 57.694 58.000 0.023 0.000 1.155 137 F CB 0.737 39.761 39.000 0.040 0.000 1.495 137 F HN 0.412 nan 8.300 nan 0.000 0.551 138 G N 2.587 111.333 108.800 -0.090 0.000 2.702 138 G HA2 0.287 4.248 3.960 0.003 0.000 0.254 138 G HA3 0.287 4.248 3.960 0.003 0.000 0.254 138 G C 0.689 175.528 174.900 -0.102 0.000 1.380 138 G CA -0.540 44.521 45.100 -0.064 0.000 1.042 138 G HN 0.547 nan 8.290 nan 0.000 0.557 139 M N -0.199 119.354 119.600 -0.078 0.000 2.108 139 M HA -0.026 4.456 4.480 0.003 0.000 0.261 139 M C 2.333 178.585 176.300 -0.080 0.000 1.066 139 M CA 1.975 57.231 55.300 -0.073 0.000 1.107 139 M CB -0.441 32.120 32.600 -0.064 0.000 1.356 139 M HN 0.609 nan 8.290 nan 0.000 0.406 140 K N -0.544 119.800 120.400 -0.093 0.000 2.032 140 K HA -0.232 4.090 4.320 0.003 0.000 0.209 140 K C 1.677 178.198 176.600 -0.132 0.000 1.048 140 K CA 2.068 58.304 56.287 -0.085 0.000 0.927 140 K CB -0.096 32.357 32.500 -0.079 0.000 0.712 140 K HN 0.325 nan 8.250 nan 0.000 0.441 141 E N 0.414 120.444 120.200 -0.282 0.000 2.072 141 E HA -0.141 4.211 4.350 0.003 0.000 0.191 141 E C 1.980 178.390 176.600 -0.317 0.000 0.985 141 E CA 1.573 57.671 56.400 -0.504 0.000 0.801 141 E CB -0.099 28.866 29.700 -1.225 0.000 0.750 141 E HN 0.355 nan 8.360 nan 0.000 0.452 142 M N -0.115 119.394 119.600 -0.152 0.000 2.117 142 M HA -0.108 4.374 4.480 0.003 0.000 0.262 142 M C 2.187 178.565 176.300 0.129 0.000 1.065 142 M CA 1.443 56.815 55.300 0.120 0.000 1.114 142 M CB -0.222 32.437 32.600 0.099 0.000 1.361 142 M HN -0.019 nan 8.290 nan 0.000 0.408 143 R N -0.084 120.466 120.500 0.083 0.000 2.115 143 R HA -0.120 4.222 4.340 0.003 0.000 0.230 143 R C 2.220 178.648 176.300 0.213 0.000 1.111 143 R CA 0.905 57.126 56.100 0.201 0.000 0.976 143 R CB -0.294 30.093 30.300 0.144 0.000 0.870 143 R HN 0.358 nan 8.270 nan 0.000 0.445 144 E N 0.765 121.028 120.200 0.106 0.000 2.150 144 E HA -0.133 4.218 4.350 0.003 0.000 0.193 144 E C 1.615 178.286 176.600 0.117 0.000 0.985 144 E CA 1.621 58.071 56.400 0.082 0.000 0.814 144 E CB 0.120 29.837 29.700 0.028 0.000 0.752 144 E HN 0.296 nan 8.360 nan 0.000 0.466 145 S N -0.826 114.974 115.700 0.166 0.000 2.527 145 S HA -0.062 4.410 4.470 0.003 0.000 0.222 145 S C 0.577 175.312 174.600 0.226 0.000 0.985 145 S CA -0.430 57.887 58.200 0.195 0.000 0.921 145 S CB -0.495 62.861 63.200 0.261 0.000 0.772 145 S HN 0.303 nan 8.310 nan 0.000 0.529 146 W N 3.665 124.980 121.300 0.025 0.000 2.419 146 W HA 0.497 5.159 4.660 0.002 0.000 0.312 146 W C -0.707 175.782 176.519 -0.050 0.000 1.323 146 W CA -1.196 56.143 57.345 -0.009 0.000 1.293 146 W CB 0.058 29.514 29.460 -0.006 0.000 1.324 146 W HN 0.009 nan 8.180 nan 0.000 0.512 147 K N 5.281 125.506 120.400 -0.291 0.000 2.463 147 K HA 0.427 4.749 4.320 0.003 0.000 0.255 147 K C -1.345 174.827 176.600 -0.713 0.000 0.942 147 K CA -1.008 54.963 56.287 -0.526 0.000 0.814 147 K CB 2.241 34.524 32.500 -0.360 0.000 1.122 147 K HN 0.091 nan 8.250 nan 0.000 0.425 148 V N 5.012 124.501 119.914 -0.707 0.000 2.304 148 V HA 0.077 4.199 4.120 0.003 0.000 0.269 148 V C 0.822 176.719 176.094 -0.329 0.000 1.036 148 V CA -0.513 61.502 62.300 -0.474 0.000 0.840 148 V CB 0.370 31.963 31.823 -0.384 0.000 1.036 148 V HN 0.815 nan 8.190 nan 0.000 0.466 149 H N 3.182 122.196 119.070 -0.094 0.000 2.363 149 H HA 0.102 4.660 4.556 0.003 0.000 0.301 149 H C 0.448 175.746 175.328 -0.051 0.000 1.074 149 H CA 1.074 57.083 56.048 -0.064 0.000 1.354 149 H CB 0.515 30.254 29.762 -0.038 0.000 1.397 149 H HN 0.405 nan 8.280 nan 0.000 0.516 150 V N 1.471 121.424 119.914 0.065 0.000 2.380 150 V HA 0.475 4.597 4.120 0.003 0.000 0.286 150 V C 0.258 176.353 176.094 0.002 0.000 1.015 150 V CA -1.009 61.311 62.300 0.033 0.000 0.834 150 V CB 1.098 32.949 31.823 0.048 0.000 1.009 150 V HN 0.360 nan 8.190 nan 0.000 0.428 151 A N 6.636 129.448 122.820 -0.013 0.000 2.507 151 A HA 0.439 4.761 4.320 0.003 0.000 0.235 151 A C -1.151 176.437 177.584 0.007 0.000 1.070 151 A CA -0.613 51.414 52.037 -0.017 0.000 0.768 151 A CB -0.037 18.950 19.000 -0.021 0.000 1.011 151 A HN 0.657 nan 8.150 nan 0.000 0.502 152 P HA -0.213 nan 4.420 nan 0.000 0.216 152 P C 1.276 178.597 177.300 0.035 0.000 1.150 152 P CA 1.708 64.825 63.100 0.028 0.000 0.843 152 P CB 0.067 31.777 31.700 0.018 0.000 0.787 153 E N -0.562 119.652 120.200 0.023 0.000 2.338 153 E HA -0.168 4.184 4.350 0.003 0.000 0.197 153 E C 0.578 177.193 176.600 0.024 0.000 1.007 153 E CA 1.187 57.600 56.400 0.022 0.000 0.849 153 E CB -0.899 28.810 29.700 0.014 0.000 0.774 153 E HN 0.294 nan 8.360 nan 0.000 0.506 154 D N 0.805 121.220 120.400 0.024 0.000 2.349 154 D HA 0.113 4.755 4.640 0.003 0.000 0.214 154 D C 0.314 176.634 176.300 0.034 0.000 1.063 154 D CA 0.001 54.015 54.000 0.023 0.000 0.847 154 D CB 0.367 41.176 40.800 0.015 0.000 0.933 154 D HN 0.145 nan 8.370 nan 0.000 0.513 155 R N 1.189 121.719 120.500 0.050 0.000 2.549 155 R HA 0.402 4.744 4.340 0.003 0.000 0.267 155 R C -2.210 174.138 176.300 0.081 0.000 1.045 155 R CA -1.443 54.698 56.100 0.069 0.000 1.115 155 R CB 0.105 30.462 30.300 0.095 0.000 1.121 155 R HN -0.106 nan 8.270 nan 0.000 0.543 156 P HA 0.012 nan 4.420 nan 0.000 0.270 156 P C 0.239 177.655 177.300 0.194 0.000 1.223 156 P CA -0.031 63.140 63.100 0.119 0.000 0.785 156 P CB 0.537 32.309 31.700 0.119 0.000 0.923 157 T N -3.300 111.344 114.554 0.151 0.000 3.054 157 T HA 0.176 4.527 4.350 0.003 0.000 0.255 157 T C 0.381 175.184 174.700 0.173 0.000 1.035 157 T CA -0.143 62.071 62.100 0.190 0.000 0.941 157 T CB -0.227 68.697 68.868 0.092 0.000 1.026 157 T HN 0.646 nan 8.240 nan 0.000 0.533 158 Q N -0.242 119.546 119.800 -0.021 0.000 2.575 158 Q HA 0.354 4.695 4.340 0.003 0.000 0.290 158 Q C -1.379 174.183 176.000 -0.731 0.000 0.963 158 Q CA -1.170 54.295 55.803 -0.563 0.000 0.783 158 Q CB 1.064 29.578 28.738 -0.374 0.000 1.467 158 Q HN 0.150 nan 8.270 nan 0.000 0.402 159 Q N 0.527 119.562 119.800 -1.275 0.000 2.255 159 Q HA -0.027 4.314 4.340 0.003 0.000 0.280 159 Q C -0.288 175.461 176.000 -0.418 0.000 1.068 159 Q CA 0.707 55.958 55.803 -0.920 0.000 0.911 159 Q CB 0.528 28.729 28.738 -0.894 0.000 1.157 159 Q HN 0.701 nan 8.270 nan 0.000 0.380 160 E N 2.672 122.715 120.200 -0.262 0.000 2.501 160 E HA 0.035 4.386 4.350 0.003 0.000 0.201 160 E C -0.615 175.874 176.600 -0.185 0.000 1.016 160 E CA -0.101 56.190 56.400 -0.181 0.000 0.920 160 E CB 0.388 30.019 29.700 -0.114 0.000 1.023 160 E HN 0.633 nan 8.360 nan 0.000 0.474 161 N N -0.002 118.542 118.700 -0.259 0.000 2.525 161 N HA 0.080 4.822 4.740 0.003 0.000 0.288 161 N C -0.203 175.216 175.510 -0.151 0.000 1.242 161 N CA -0.728 52.148 53.050 -0.290 0.000 0.905 161 N CB 0.760 38.815 38.487 -0.721 0.000 1.258 161 N HN -0.229 nan 8.380 nan 0.000 0.551 162 D N -2.114 118.305 120.400 0.031 0.000 2.427 162 D HA 0.112 4.754 4.640 0.003 0.000 0.224 162 D C -0.828 175.631 176.300 0.265 0.000 1.157 162 D CA -0.542 53.525 54.000 0.112 0.000 0.828 162 D CB -0.340 40.523 40.800 0.105 0.000 0.974 162 D HN 0.357 nan 8.370 nan 0.000 0.498 163 W N 0.976 122.271 121.300 -0.010 0.000 2.161 163 W HA 0.328 4.991 4.660 0.004 0.000 0.344 163 W C 0.739 177.261 176.519 0.006 0.000 1.262 163 W CA -0.983 56.366 57.345 0.007 0.000 1.270 163 W CB 0.110 29.587 29.460 0.027 0.000 1.126 163 W HN -0.117 nan 8.180 nan 0.000 0.598 164 D N 2.014 122.564 120.400 0.249 0.000 2.500 164 D HA 0.132 4.774 4.640 0.003 0.000 0.219 164 D C 1.129 177.536 176.300 0.179 0.000 1.137 164 D CA 0.051 54.141 54.000 0.150 0.000 0.946 164 D CB 0.125 40.975 40.800 0.083 0.000 1.022 164 D HN 0.289 nan 8.370 nan 0.000 0.518 165 L N 1.916 123.259 121.223 0.201 0.000 2.042 165 L HA -0.138 4.204 4.340 0.003 0.000 0.210 165 L C 2.035 179.004 176.870 0.165 0.000 1.076 165 L CA 1.043 56.013 54.840 0.217 0.000 0.749 165 L CB -0.179 42.009 42.059 0.214 0.000 0.893 165 L HN 0.364 nan 8.230 nan 0.000 0.432 166 E N -0.220 120.069 120.200 0.149 0.000 2.268 166 E HA -0.193 4.158 4.350 0.003 0.000 0.195 166 E C 1.145 177.805 176.600 0.100 0.000 0.995 166 E CA 0.748 57.243 56.400 0.160 0.000 0.836 166 E CB -0.075 29.746 29.700 0.201 0.000 0.763 166 E HN 0.334 nan 8.360 nan 0.000 0.491 167 N N 0.256 119.000 118.700 0.073 0.000 2.230 167 N HA 0.037 4.779 4.740 0.003 0.000 0.202 167 N C -0.475 175.079 175.510 0.073 0.000 1.119 167 N CA -0.146 52.933 53.050 0.048 0.000 0.851 167 N CB 0.312 38.839 38.487 0.066 0.000 0.990 167 N HN -0.025 nan 8.380 nan 0.000 0.497 168 L N 0.617 121.885 121.223 0.074 0.000 2.439 168 L HA 0.355 4.696 4.340 0.003 0.000 0.269 168 L C -0.840 176.035 176.870 0.008 0.000 1.179 168 L CA 0.227 55.137 54.840 0.118 0.000 0.828 168 L CB 0.186 42.343 42.059 0.163 0.000 1.106 168 L HN -0.054 nan 8.230 nan 0.000 0.467 169 F N 2.368 122.240 119.950 -0.131 0.000 2.444 169 F HA 0.366 4.894 4.527 0.001 0.000 0.342 169 F C 0.354 176.125 175.800 -0.049 0.000 1.121 169 F CA -0.420 57.454 58.000 -0.210 0.000 0.997 169 F CB 1.796 40.459 39.000 -0.562 0.000 1.130 169 F HN 0.370 nan 8.300 nan 0.000 0.454 170 S N 3.584 119.372 115.700 0.146 0.000 2.410 170 S HA 0.640 5.111 4.470 0.003 0.000 0.304 170 S C -0.923 173.779 174.600 0.170 0.000 1.095 170 S CA -0.476 57.824 58.200 0.166 0.000 1.089 170 S CB 0.089 63.392 63.200 0.173 0.000 0.968 170 S HN 0.358 nan 8.310 nan 0.000 0.480 171 V N 5.526 125.520 119.914 0.134 0.000 2.417 171 V HA 0.363 4.485 4.120 0.003 0.000 0.291 171 V C 0.513 176.639 176.094 0.053 0.000 1.024 171 V CA -0.793 61.558 62.300 0.086 0.000 0.861 171 V CB 1.652 33.538 31.823 0.104 0.000 0.985 171 V HN 0.841 nan 8.190 nan 0.000 0.436 172 T N 6.831 121.393 114.554 0.013 0.000 2.834 172 T HA 0.328 4.680 4.350 0.003 0.000 0.298 172 T C 0.198 174.856 174.700 -0.071 0.000 0.966 172 T CA 0.168 62.246 62.100 -0.036 0.000 1.141 172 T CB -0.003 68.811 68.868 -0.090 0.000 0.905 172 T HN 0.408 nan 8.240 nan 0.000 0.535 173 L N 4.626 125.815 121.223 -0.058 0.000 2.494 173 L HA 0.372 4.714 4.340 0.003 0.000 0.251 173 L C 1.879 178.687 176.870 -0.103 0.000 1.119 173 L CA -0.598 54.212 54.840 -0.050 0.000 1.026 173 L CB 0.141 42.196 42.059 -0.007 0.000 1.370 173 L HN 0.667 nan 8.230 nan 0.000 0.426 174 R N 1.148 121.553 120.500 -0.158 0.000 2.154 174 R HA -0.218 4.124 4.340 0.003 0.000 0.236 174 R C 0.850 176.932 176.300 -0.362 0.000 1.121 174 R CA 2.560 58.500 56.100 -0.267 0.000 0.915 174 R CB 0.165 30.302 30.300 -0.271 0.000 0.856 174 R HN 0.541 nan 8.270 nan 0.000 0.431 175 D N -0.686 119.614 120.400 -0.167 0.000 2.371 175 D HA 0.004 4.645 4.640 0.003 0.000 0.221 175 D C 0.959 177.288 176.300 0.049 0.000 0.986 175 D CA 0.937 54.901 54.000 -0.059 0.000 0.899 175 D CB 0.293 41.193 40.800 0.167 0.000 0.902 175 D HN 0.426 nan 8.370 nan 0.000 0.530 176 A N -0.190 122.623 122.820 -0.012 0.000 2.238 176 A HA 0.461 4.782 4.320 0.003 0.000 0.210 176 A C 1.762 179.367 177.584 0.035 0.000 1.179 176 A CA 0.576 52.641 52.037 0.047 0.000 0.827 176 A CB -0.201 18.821 19.000 0.037 0.000 0.856 176 A HN 0.175 nan 8.150 nan 0.000 0.488 177 G N -0.578 108.180 108.800 -0.070 0.000 2.246 177 G HA2 -0.233 3.728 3.960 0.003 0.000 0.273 177 G HA3 -0.233 3.728 3.960 0.003 0.000 0.273 177 G C -0.113 174.786 174.900 -0.003 0.000 1.055 177 G CA 0.678 45.758 45.100 -0.033 0.000 0.851 177 G HN 0.667 nan 8.290 nan 0.000 0.500 178 Q N -1.304 118.484 119.800 -0.020 0.000 2.544 178 Q HA 0.778 5.119 4.340 0.003 0.000 0.291 178 Q C 0.155 176.158 176.000 0.005 0.000 1.068 178 Q CA -0.956 54.853 55.803 0.009 0.000 0.785 178 Q CB 2.292 31.045 28.738 0.025 0.000 1.481 178 Q HN 0.711 nan 8.270 nan 0.000 0.430 179 I N -2.392 118.198 120.570 0.032 0.000 2.785 179 I HA 0.938 5.110 4.170 0.003 0.000 0.302 179 I C -1.134 175.022 176.117 0.065 0.000 1.069 179 I CA -1.155 60.173 61.300 0.047 0.000 1.045 179 I CB 2.143 40.182 38.000 0.064 0.000 1.236 179 I HN 0.558 nan 8.210 nan 0.000 0.429 180 A N 6.002 128.867 122.820 0.075 0.000 2.318 180 A HA 0.777 5.099 4.320 0.003 0.000 0.324 180 A C -0.708 176.941 177.584 0.108 0.000 1.170 180 A CA -0.668 51.419 52.037 0.084 0.000 0.810 180 A CB 1.005 20.052 19.000 0.079 0.000 1.198 180 A HN 0.757 nan 8.150 nan 0.000 0.484 181 L N 3.808 125.093 121.223 0.103 0.000 2.255 181 L HA 0.448 4.790 4.340 0.003 0.000 0.289 181 L C -0.723 176.168 176.870 0.036 0.000 1.046 181 L CA 0.040 54.946 54.840 0.110 0.000 0.816 181 L CB 0.479 42.643 42.059 0.176 0.000 1.197 181 L HN 0.554 nan 8.230 nan 0.000 0.427 182 I N 2.277 122.910 120.570 0.106 0.000 2.433 182 I HA 0.210 4.382 4.170 0.003 0.000 0.292 182 I C 0.062 176.261 176.117 0.137 0.000 1.001 182 I CA -0.681 60.694 61.300 0.125 0.000 1.119 182 I CB 2.127 40.296 38.000 0.282 0.000 1.289 182 I HN 0.515 nan 8.210 nan 0.000 0.438 183 D N 4.849 125.265 120.400 0.027 0.000 2.434 183 D HA 0.003 4.645 4.640 0.003 0.000 0.252 183 D C 1.203 177.578 176.300 0.125 0.000 1.185 183 D CA 0.320 54.323 54.000 0.005 0.000 0.886 183 D CB 1.777 42.500 40.800 -0.129 0.000 1.148 183 D HN 0.810 nan 8.370 nan 0.000 0.483 184 G N 3.047 111.969 108.800 0.204 0.000 2.470 184 G HA2 -0.119 3.843 3.960 0.003 0.000 0.220 184 G HA3 -0.119 3.843 3.960 0.003 0.000 0.220 184 G C 1.146 176.126 174.900 0.132 0.000 1.121 184 G CA 0.920 46.223 45.100 0.338 0.000 0.766 184 G HN 0.584 nan 8.290 nan 0.000 0.553 185 A N 0.088 122.829 122.820 -0.132 0.000 1.963 185 A HA 0.225 4.546 4.320 0.003 0.000 0.207 185 A C 2.431 179.554 177.584 -0.769 0.000 1.243 185 A CA 1.815 53.657 52.037 -0.326 0.000 0.728 185 A CB -0.274 18.635 19.000 -0.151 0.000 0.895 185 A HN 0.400 nan 8.150 nan 0.000 0.467 186 T N -5.756 108.428 114.554 -0.617 0.000 3.037 186 T HA 0.125 4.477 4.350 0.003 0.000 0.251 186 T C 0.593 174.909 174.700 -0.641 0.000 1.079 186 T CA 0.927 62.676 62.100 -0.586 0.000 1.067 186 T CB -0.464 68.240 68.868 -0.273 0.000 0.948 186 T HN 0.724 nan 8.240 nan 0.000 0.496 187 Y N 0.504 120.729 120.300 -0.125 0.000 4.668 187 Y HA -0.182 4.367 4.550 -0.001 0.000 0.234 187 Y C 0.142 175.989 175.900 -0.088 0.000 1.056 187 Y CA -0.297 57.714 58.100 -0.147 0.000 2.025 187 Y CB -3.008 35.211 38.460 -0.402 0.000 1.613 187 Y HN 0.472 nan 8.280 nan 0.000 0.653 188 E N 1.072 121.249 120.200 -0.039 0.000 2.344 188 E HA 0.356 4.708 4.350 0.003 0.000 0.270 188 E C 0.264 176.831 176.600 -0.054 0.000 1.021 188 E CA -0.425 55.944 56.400 -0.052 0.000 0.887 188 E CB 0.663 30.295 29.700 -0.114 0.000 0.997 188 E HN 0.255 nan 8.360 nan 0.000 0.429 189 I N 4.842 125.393 120.570 -0.032 0.000 2.406 189 I HA -0.052 4.119 4.170 0.003 0.000 0.293 189 I C 1.300 177.346 176.117 -0.119 0.000 1.101 189 I CA -0.156 61.122 61.300 -0.038 0.000 1.334 189 I CB 0.360 38.363 38.000 0.005 0.000 1.421 189 I HN 0.365 nan 8.210 nan 0.000 0.513 190 K N 3.120 123.369 120.400 -0.251 0.000 2.155 190 K HA 0.076 4.397 4.320 0.003 0.000 0.203 190 K C 0.637 177.128 176.600 -0.182 0.000 1.052 190 K CA 0.561 56.562 56.287 -0.477 0.000 0.948 190 K CB 0.058 31.776 32.500 -1.303 0.000 0.728 190 K HN 0.573 nan 8.250 nan 0.000 0.448 191 S N -0.613 115.063 115.700 -0.040 0.000 2.558 191 S HA 0.352 4.824 4.470 0.003 0.000 0.277 191 S C -1.811 172.842 174.600 0.088 0.000 1.143 191 S CA -0.800 57.461 58.200 0.102 0.000 0.865 191 S CB 1.422 64.787 63.200 0.275 0.000 1.102 191 S HN -0.175 nan 8.310 nan 0.000 0.454 192 V N 4.691 124.655 119.914 0.083 0.000 2.409 192 V HA 0.566 4.688 4.120 0.003 0.000 0.291 192 V C -0.553 175.585 176.094 0.074 0.000 1.020 192 V CA -0.488 61.855 62.300 0.072 0.000 0.848 192 V CB 1.157 33.014 31.823 0.055 0.000 0.990 192 V HN 0.776 nan 8.190 nan 0.000 0.430 193 L N 3.654 124.921 121.223 0.073 0.000 2.334 193 L HA 0.607 4.948 4.340 0.003 0.000 0.276 193 L C -0.415 176.485 176.870 0.051 0.000 1.014 193 L CA -0.832 54.047 54.840 0.066 0.000 0.815 193 L CB 2.010 44.114 42.059 0.075 0.000 1.268 193 L HN 0.496 nan 8.230 nan 0.000 0.428 194 D N 1.422 121.849 120.400 0.045 0.000 2.350 194 D HA 0.393 5.035 4.640 0.003 0.000 0.249 194 D C 0.317 176.644 176.300 0.045 0.000 1.119 194 D CA 0.252 54.278 54.000 0.043 0.000 0.886 194 D CB 1.719 42.543 40.800 0.039 0.000 1.195 194 D HN 0.688 nan 8.370 nan 0.000 0.437 195 T N -1.956 112.625 114.554 0.046 0.000 2.572 195 T HA 0.610 4.962 4.350 0.003 0.000 0.274 195 T C 0.517 175.252 174.700 0.058 0.000 0.949 195 T CA -0.926 61.203 62.100 0.048 0.000 1.126 195 T CB 0.510 69.398 68.868 0.032 0.000 1.478 195 T HN 0.232 nan 8.240 nan 0.000 0.492 196 G N -0.591 108.240 108.800 0.052 0.000 2.569 196 G HA2 0.361 4.323 3.960 0.003 0.000 0.249 196 G HA3 0.361 4.323 3.960 0.003 0.000 0.249 196 G C 0.329 175.267 174.900 0.063 0.000 1.216 196 G CA -0.117 45.025 45.100 0.069 0.000 0.845 196 G HN 0.722 nan 8.290 nan 0.000 0.568 197 Y N 1.625 121.929 120.300 0.007 0.000 1.938 197 Y HA -0.214 4.338 4.550 0.004 0.000 0.253 197 Y C 1.847 177.735 175.900 -0.020 0.000 1.163 197 Y CA 2.261 60.360 58.100 -0.002 0.000 1.086 197 Y CB -0.329 38.127 38.460 -0.006 0.000 0.928 197 Y HN 0.553 nan 8.280 nan 0.000 0.493 198 A N 0.396 122.890 122.820 -0.544 0.000 2.938 198 A HA 0.541 4.863 4.320 0.003 0.000 0.344 198 A C -0.684 176.757 177.584 -0.239 0.000 1.142 198 A CA -0.453 51.220 52.037 -0.605 0.000 0.841 198 A CB -0.419 18.150 19.000 -0.717 0.000 1.083 198 A HN 0.141 nan 8.150 nan 0.000 0.479 199 V N 1.951 121.767 119.914 -0.163 0.000 2.678 199 V HA -0.165 3.957 4.120 0.003 0.000 0.304 199 V C 1.688 177.750 176.094 -0.055 0.000 1.086 199 V CA 1.454 63.716 62.300 -0.064 0.000 1.246 199 V CB -0.171 31.629 31.823 -0.038 0.000 0.861 199 V HN 0.996 nan 8.190 nan 0.000 0.491 200 H N 4.634 123.664 119.070 -0.068 0.000 2.370 200 H HA 0.346 4.904 4.556 0.003 0.000 0.304 200 H C 0.561 175.910 175.328 0.035 0.000 1.055 200 H CA 1.515 57.545 56.048 -0.030 0.000 1.373 200 H CB 0.425 30.164 29.762 -0.039 0.000 1.423 200 H HN 0.697 nan 8.280 nan 0.000 0.533 201 I N -2.922 117.672 120.570 0.041 0.000 3.006 201 I HA 0.516 4.688 4.170 0.003 0.000 0.306 201 I C -1.057 174.936 176.117 -0.208 0.000 1.250 201 I CA -1.037 60.188 61.300 -0.125 0.000 0.996 201 I CB 2.711 40.538 38.000 -0.289 0.000 1.261 201 I HN -0.227 nan 8.210 nan 0.000 0.442 202 S N 2.786 118.209 115.700 -0.462 0.000 2.509 202 S HA 0.702 5.174 4.470 0.003 0.000 0.297 202 S C -0.550 173.788 174.600 -0.437 0.000 1.118 202 S CA -0.820 57.218 58.200 -0.270 0.000 1.074 202 S CB 1.208 64.414 63.200 0.009 0.000 1.038 202 S HN 0.453 nan 8.310 nan 0.000 0.498 203 R N 1.595 122.008 120.500 -0.144 0.000 2.771 203 R HA 0.535 4.877 4.340 0.003 0.000 0.274 203 R C -1.489 174.868 176.300 0.095 0.000 0.987 203 R CA -0.798 55.251 56.100 -0.085 0.000 0.908 203 R CB 1.286 31.521 30.300 -0.108 0.000 1.213 203 R HN 0.416 nan 8.270 nan 0.000 0.468 204 L N 1.392 122.668 121.223 0.087 0.000 2.334 204 L HA 0.393 4.734 4.340 0.003 0.000 0.276 204 L C 0.883 177.846 176.870 0.154 0.000 1.014 204 L CA -0.412 54.514 54.840 0.143 0.000 0.815 204 L CB 1.831 43.932 42.059 0.070 0.000 1.268 204 L HN 0.802 nan 8.230 nan 0.000 0.428 205 S N 1.233 117.080 115.700 0.245 0.000 2.589 205 S HA 0.224 4.696 4.470 0.003 0.000 0.265 205 S C 1.280 175.913 174.600 0.056 0.000 1.342 205 S CA 0.131 58.442 58.200 0.186 0.000 1.005 205 S CB 0.983 64.366 63.200 0.305 0.000 0.909 205 S HN 0.715 nan 8.310 nan 0.000 0.555 206 A N 1.573 124.400 122.820 0.011 0.000 2.019 206 A HA -0.037 4.285 4.320 0.003 0.000 0.219 206 A C 2.372 179.933 177.584 -0.039 0.000 1.164 206 A CA 1.730 53.742 52.037 -0.040 0.000 0.644 206 A CB -1.396 17.568 19.000 -0.060 0.000 0.805 206 A HN 1.340 nan 8.150 nan 0.000 0.449 207 S N -2.257 113.428 115.700 -0.026 0.000 2.496 207 S HA 0.349 4.821 4.470 0.003 0.000 0.224 207 S C 1.534 176.122 174.600 -0.020 0.000 0.996 207 S CA 1.121 59.302 58.200 -0.031 0.000 0.927 207 S CB -0.257 62.895 63.200 -0.080 0.000 0.774 207 S HN 1.889 nan 8.310 nan 0.000 0.524 208 G N 1.807 110.591 108.800 -0.026 0.000 2.179 208 G HA2 -0.352 3.610 3.960 0.003 0.000 0.260 208 G HA3 -0.352 3.610 3.960 0.003 0.000 0.260 208 G C 0.828 175.684 174.900 -0.073 0.000 0.977 208 G CA 0.464 45.563 45.100 -0.001 0.000 0.641 208 G HN 0.601 nan 8.290 nan 0.000 0.533 209 R N -0.906 119.424 120.500 -0.284 0.000 2.075 209 R HA 0.180 4.521 4.340 0.003 0.000 0.226 209 R C 0.268 176.187 176.300 -0.635 0.000 1.114 209 R CA 0.794 56.469 56.100 -0.707 0.000 0.972 209 R CB -0.011 29.423 30.300 -1.443 0.000 0.869 209 R HN 0.351 nan 8.270 nan 0.000 0.437 210 Y N 0.653 120.831 120.300 -0.204 0.000 2.331 210 Y HA 0.318 4.870 4.550 0.004 0.000 0.338 210 Y C -0.527 175.268 175.900 -0.174 0.000 0.992 210 Y CA -1.262 56.693 58.100 -0.241 0.000 1.121 210 Y CB 1.619 39.916 38.460 -0.271 0.000 1.184 210 Y HN -0.001 nan 8.280 nan 0.000 0.469 211 L N 5.024 126.194 121.223 -0.088 0.000 2.272 211 L HA 0.610 4.951 4.340 0.003 0.000 0.289 211 L C -1.746 175.000 176.870 -0.206 0.000 1.032 211 L CA -0.551 54.264 54.840 -0.042 0.000 0.810 211 L CB -0.089 41.975 42.059 0.007 0.000 1.205 211 L HN 0.353 nan 8.230 nan 0.000 0.422 212 F N 5.154 125.111 119.950 0.010 0.000 2.458 212 F HA 0.666 5.195 4.527 0.003 0.000 0.336 212 F C 0.065 175.842 175.800 -0.038 0.000 1.114 212 F CA -0.691 57.300 58.000 -0.016 0.000 0.987 212 F CB 1.978 40.952 39.000 -0.045 0.000 1.130 212 F HN 0.393 nan 8.300 nan 0.000 0.458 213 V N 2.400 122.388 119.914 0.123 0.000 2.735 213 V HA 0.699 4.820 4.120 0.003 0.000 0.310 213 V C -1.029 175.097 176.094 0.052 0.000 1.061 213 V CA -0.913 61.423 62.300 0.060 0.000 0.913 213 V CB 1.996 33.844 31.823 0.040 0.000 1.005 213 V HN 0.773 nan 8.190 nan 0.000 0.428 214 I N 3.042 123.623 120.570 0.019 0.000 2.436 214 I HA 0.837 5.009 4.170 0.003 0.000 0.289 214 I C 0.625 176.745 176.117 0.004 0.000 1.010 214 I CA -0.266 61.037 61.300 0.004 0.000 1.098 214 I CB 1.487 39.469 38.000 -0.030 0.000 1.266 214 I HN 1.010 nan 8.210 nan 0.000 0.434 215 G N 5.539 114.340 108.800 0.002 0.000 2.504 215 G HA2 0.264 4.226 3.960 0.003 0.000 0.288 215 G HA3 0.264 4.226 3.960 0.003 0.000 0.288 215 G C 0.688 175.580 174.900 -0.014 0.000 1.182 215 G CA -0.707 44.395 45.100 0.003 0.000 0.894 215 G HN 0.844 nan 8.290 nan 0.000 0.521 216 R N -0.131 120.367 120.500 -0.003 0.000 2.193 216 R HA -0.080 4.262 4.340 0.003 0.000 0.229 216 R C 0.978 177.268 176.300 -0.017 0.000 1.110 216 R CA 1.548 57.627 56.100 -0.035 0.000 0.988 216 R CB -0.167 30.129 30.300 -0.006 0.000 0.871 216 R HN 0.533 nan 8.270 nan 0.000 0.458 217 D N 0.046 120.460 120.400 0.023 0.000 2.349 217 D HA 0.035 4.677 4.640 0.003 0.000 0.224 217 D C 1.119 177.392 176.300 -0.045 0.000 1.029 217 D CA 0.726 54.737 54.000 0.017 0.000 0.879 217 D CB 0.211 41.045 40.800 0.056 0.000 0.906 217 D HN 0.445 nan 8.370 nan 0.000 0.528 218 G N 0.359 109.117 108.800 -0.069 0.000 2.175 218 G HA2 -0.297 3.665 3.960 0.003 0.000 0.244 218 G HA3 -0.297 3.665 3.960 0.003 0.000 0.244 218 G C 0.207 175.062 174.900 -0.076 0.000 0.982 218 G CA 0.167 45.198 45.100 -0.115 0.000 0.641 218 G HN 0.567 nan 8.290 nan 0.000 0.527 219 K N 0.994 121.381 120.400 -0.021 0.000 2.297 219 K HA 0.599 4.921 4.320 0.003 0.000 0.286 219 K C 0.074 176.692 176.600 0.030 0.000 1.053 219 K CA -0.373 55.927 56.287 0.021 0.000 0.940 219 K CB 1.187 33.718 32.500 0.051 0.000 1.019 219 K HN 0.233 nan 8.250 nan 0.000 0.475 220 V N 5.616 125.560 119.914 0.051 0.000 2.417 220 V HA 0.395 4.517 4.120 0.003 0.000 0.291 220 V C -0.247 175.901 176.094 0.090 0.000 1.024 220 V CA -0.869 61.473 62.300 0.070 0.000 0.861 220 V CB 1.492 33.362 31.823 0.079 0.000 0.985 220 V HN 0.831 nan 8.190 nan 0.000 0.436 221 N N 4.531 123.278 118.700 0.079 0.000 2.321 221 N HA 0.578 5.320 4.740 0.003 0.000 0.299 221 N C -0.981 174.521 175.510 -0.014 0.000 1.048 221 N CA -0.606 52.477 53.050 0.055 0.000 0.836 221 N CB 2.572 41.091 38.487 0.053 0.000 1.269 221 N HN 0.603 nan 8.380 nan 0.000 0.486 222 M N 3.604 123.150 119.600 -0.091 0.000 2.181 222 M HA 0.483 4.965 4.480 0.003 0.000 0.323 222 M C -1.741 174.437 176.300 -0.203 0.000 1.004 222 M CA -0.516 54.575 55.300 -0.348 0.000 0.941 222 M CB 0.855 33.203 32.600 -0.420 0.000 1.579 222 M HN 0.466 nan 8.290 nan 0.000 0.427 223 I N 3.815 124.266 120.570 -0.199 0.000 2.433 223 I HA 0.272 4.444 4.170 0.003 0.000 0.292 223 I C -0.716 175.410 176.117 0.016 0.000 1.001 223 I CA -0.639 60.632 61.300 -0.049 0.000 1.119 223 I CB 1.842 39.832 38.000 -0.017 0.000 1.289 223 I HN 0.584 nan 8.210 nan 0.000 0.438 224 D N 6.711 127.144 120.400 0.055 0.000 2.411 224 D HA 0.219 4.861 4.640 0.003 0.000 0.225 224 D C 0.768 177.021 176.300 -0.077 0.000 1.156 224 D CA -0.061 53.947 54.000 0.012 0.000 0.874 224 D CB 0.995 41.849 40.800 0.089 0.000 1.034 224 D HN 0.439 nan 8.370 nan 0.000 0.502 225 L N 2.707 123.851 121.223 -0.132 0.000 2.551 225 L HA -0.012 4.330 4.340 0.003 0.000 0.228 225 L C 1.183 178.081 176.870 0.046 0.000 1.153 225 L CA 0.166 54.975 54.840 -0.052 0.000 0.851 225 L CB -0.054 42.014 42.059 0.016 0.000 0.959 225 L HN 0.483 nan 8.230 nan 0.000 0.451 226 W N -0.348 120.803 121.300 -0.249 0.000 3.003 226 W HA 0.147 4.809 4.660 0.003 0.000 0.257 226 W C 1.109 177.492 176.519 -0.226 0.000 1.308 226 W CA -0.793 56.413 57.345 -0.232 0.000 1.529 226 W CB -0.375 28.962 29.460 -0.205 0.000 1.115 226 W HN 0.014 nan 8.180 nan 0.000 0.659 227 M N 0.849 120.444 119.600 -0.008 0.000 2.245 227 M HA -0.035 4.447 4.480 0.003 0.000 0.330 227 M C 1.990 178.182 176.300 -0.179 0.000 1.098 227 M CA 0.429 55.690 55.300 -0.066 0.000 1.172 227 M CB 0.740 33.311 32.600 -0.049 0.000 1.467 227 M HN -0.155 nan 8.290 nan 0.000 0.454 228 K N 1.775 122.095 120.400 -0.133 0.000 2.074 228 K HA -0.139 4.183 4.320 0.003 0.000 0.209 228 K C -0.210 176.284 176.600 -0.177 0.000 1.048 228 K CA 1.513 57.708 56.287 -0.154 0.000 0.926 228 K CB 0.265 32.719 32.500 -0.076 0.000 0.713 228 K HN 0.646 nan 8.250 nan 0.000 0.444 229 E N 1.542 121.673 120.200 -0.114 0.000 2.489 229 E HA 0.234 4.585 4.350 0.003 0.000 0.232 229 E C -2.545 174.014 176.600 -0.068 0.000 0.990 229 E CA -2.267 54.096 56.400 -0.062 0.000 0.768 229 E CB 1.672 31.379 29.700 0.011 0.000 1.270 229 E HN 0.151 nan 8.360 nan 0.000 0.423 230 P HA -0.094 nan 4.420 nan 0.000 0.263 230 P C -0.282 177.026 177.300 0.014 0.000 1.175 230 P CA 0.548 63.600 63.100 -0.081 0.000 0.761 230 P CB 0.815 32.441 31.700 -0.122 0.000 0.794 231 T N 1.095 115.659 114.554 0.017 0.000 2.711 231 T HA 0.316 4.668 4.350 0.003 0.000 0.302 231 T C -0.957 173.765 174.700 0.035 0.000 1.373 231 T CA -0.509 61.610 62.100 0.030 0.000 1.000 231 T CB 0.570 69.448 68.868 0.016 0.000 1.483 231 T HN 0.118 nan 8.240 nan 0.000 0.499 232 T N 2.260 116.840 114.554 0.044 0.000 2.784 232 T HA 0.270 4.622 4.350 0.003 0.000 0.291 232 T C 1.628 176.413 174.700 0.142 0.000 0.942 232 T CA 0.295 62.445 62.100 0.083 0.000 1.161 232 T CB 0.454 69.393 68.868 0.117 0.000 0.885 232 T HN 0.631 nan 8.240 nan 0.000 0.534 233 V N 1.026 120.994 119.914 0.090 0.000 3.471 233 V HA 0.700 4.822 4.120 0.003 0.000 0.258 233 V C 0.635 176.742 176.094 0.022 0.000 1.192 233 V CA 0.398 62.747 62.300 0.081 0.000 1.116 233 V CB -0.617 31.229 31.823 0.037 0.000 0.792 233 V HN 0.903 nan 8.190 nan 0.000 0.459 234 A N 0.743 123.561 122.820 -0.003 0.000 2.604 234 A HA 0.791 5.112 4.320 0.003 0.000 0.295 234 A C -0.940 176.644 177.584 -0.001 0.000 1.067 234 A CA -0.242 51.746 52.037 -0.082 0.000 0.683 234 A CB 1.548 20.548 19.000 -0.001 0.000 1.281 234 A HN 0.667 nan 8.150 nan 0.000 0.407 235 E N 0.585 120.786 120.200 0.003 0.000 2.413 235 E HA 0.844 5.196 4.350 0.003 0.000 0.277 235 E C -1.437 175.277 176.600 0.190 0.000 0.958 235 E CA -0.726 55.734 56.400 0.100 0.000 0.779 235 E CB 2.154 31.927 29.700 0.122 0.000 1.278 235 E HN 0.924 nan 8.360 nan 0.000 0.456 236 I N 0.160 120.836 120.570 0.177 0.000 2.882 236 I HA 0.359 4.531 4.170 0.003 0.000 0.298 236 I C -2.008 174.193 176.117 0.140 0.000 1.462 236 I CA -0.777 60.644 61.300 0.201 0.000 1.000 236 I CB 2.286 40.397 38.000 0.185 0.000 1.340 236 I HN 0.654 nan 8.210 nan 0.000 0.462 237 K N 5.181 125.684 120.400 0.172 0.000 2.206 237 K HA 0.497 4.818 4.320 0.003 0.000 0.264 237 K C -0.061 176.596 176.600 0.095 0.000 0.967 237 K CA -0.502 55.843 56.287 0.097 0.000 0.844 237 K CB 1.366 33.952 32.500 0.143 0.000 1.099 237 K HN 0.588 nan 8.250 nan 0.000 0.441 238 I N -0.163 120.353 120.570 -0.090 0.000 4.154 238 I HA 0.466 4.637 4.170 0.003 0.000 0.334 238 I C 0.317 176.290 176.117 -0.240 0.000 1.371 238 I CA -0.194 61.071 61.300 -0.059 0.000 1.110 238 I CB 1.121 39.092 38.000 -0.049 0.000 1.085 238 I HN 0.640 nan 8.210 nan 0.000 0.398 239 G N -0.239 108.179 108.800 -0.636 0.000 2.341 239 G HA2 0.343 4.305 3.960 0.003 0.000 0.299 239 G HA3 0.343 4.305 3.960 0.003 0.000 0.299 239 G C -0.377 174.183 174.900 -0.565 0.000 1.274 239 G CA 0.141 44.873 45.100 -0.612 0.000 0.853 239 G HN -0.157 nan 8.290 nan 0.000 0.493 240 S N -0.367 115.225 115.700 -0.180 0.000 2.475 240 S HA 0.295 4.766 4.470 0.003 0.000 0.224 240 S C 0.132 174.761 174.600 0.048 0.000 1.042 240 S CA 0.531 58.727 58.200 -0.005 0.000 0.935 240 S CB 0.218 63.554 63.200 0.226 0.000 0.801 240 S HN 0.450 nan 8.310 nan 0.000 0.509 241 E N 0.579 120.825 120.200 0.077 0.000 2.260 241 E HA 0.715 5.067 4.350 0.003 0.000 0.266 241 E C -1.065 175.490 176.600 -0.075 0.000 0.887 241 E CA -0.303 56.133 56.400 0.060 0.000 0.777 241 E CB 2.067 31.895 29.700 0.215 0.000 1.205 241 E HN 0.229 nan 8.360 nan 0.000 0.414 242 A N 2.494 125.186 122.820 -0.213 0.000 2.594 242 A HA 0.721 5.042 4.320 0.003 0.000 0.295 242 A C -0.092 177.236 177.584 -0.427 0.000 1.071 242 A CA -0.570 51.273 52.037 -0.324 0.000 0.685 242 A CB 1.434 20.316 19.000 -0.195 0.000 1.285 242 A HN 0.419 nan 8.150 nan 0.000 0.405 243 R N -0.086 120.120 120.500 -0.489 0.000 2.582 243 R HA 0.202 4.544 4.340 0.003 0.000 0.285 243 R C 0.039 176.205 176.300 -0.223 0.000 0.940 243 R CA 0.948 56.775 56.100 -0.455 0.000 1.072 243 R CB 0.384 30.264 30.300 -0.699 0.000 1.527 243 R HN 0.909 nan 8.270 nan 0.000 0.538 244 S N 0.013 115.596 115.700 -0.195 0.000 2.548 244 S HA 0.788 5.260 4.470 0.003 0.000 0.286 244 S C -0.405 174.100 174.600 -0.157 0.000 1.098 244 S CA -0.729 57.386 58.200 -0.142 0.000 0.930 244 S CB 2.510 65.628 63.200 -0.136 0.000 1.070 244 S HN 0.153 nan 8.310 nan 0.000 0.480 245 I N 0.620 121.091 120.570 -0.166 0.000 2.842 245 I HA 0.762 4.934 4.170 0.003 0.000 0.297 245 I C -1.937 174.034 176.117 -0.243 0.000 1.380 245 I CA -0.222 60.951 61.300 -0.213 0.000 1.018 245 I CB 2.198 40.104 38.000 -0.156 0.000 1.311 245 I HN 0.915 nan 8.210 nan 0.000 0.439 246 E N 2.966 122.964 120.200 -0.337 0.000 2.423 246 E HA 0.607 4.958 4.350 0.003 0.000 0.280 246 E C -1.532 174.867 176.600 -0.335 0.000 1.030 246 E CA -0.398 55.836 56.400 -0.277 0.000 0.812 246 E CB 2.030 31.612 29.700 -0.196 0.000 1.313 246 E HN 0.627 nan 8.360 nan 0.000 0.456 247 T N -0.937 113.528 114.554 -0.148 0.000 2.932 247 T HA 0.669 5.021 4.350 0.003 0.000 0.289 247 T C -0.223 174.582 174.700 0.176 0.000 1.039 247 T CA -0.579 61.467 62.100 -0.091 0.000 1.024 247 T CB 1.118 69.900 68.868 -0.143 0.000 1.090 247 T HN 0.539 nan 8.240 nan 0.000 0.496 248 S N 0.834 116.590 115.700 0.094 0.000 2.516 248 S HA 0.303 4.774 4.470 0.003 0.000 0.282 248 S C 0.249 174.820 174.600 -0.049 0.000 1.286 248 S CA -0.749 57.370 58.200 -0.135 0.000 1.066 248 S CB 0.475 63.407 63.200 -0.447 0.000 0.884 248 S HN 0.829 nan 8.310 nan 0.000 0.491 249 K N 0.793 121.156 120.400 -0.061 0.000 2.447 249 K HA 0.219 4.541 4.320 0.003 0.000 0.205 249 K C -0.112 176.370 176.600 -0.197 0.000 1.059 249 K CA -0.339 55.845 56.287 -0.171 0.000 1.065 249 K CB 0.423 32.737 32.500 -0.311 0.000 0.885 249 K HN 0.622 nan 8.250 nan 0.000 0.545 250 M N 2.456 122.043 119.600 -0.021 0.000 2.217 250 M HA 0.055 4.537 4.480 0.003 0.000 0.354 250 M C 0.014 176.383 176.300 0.114 0.000 1.225 250 M CA -0.089 55.224 55.300 0.021 0.000 1.137 250 M CB 0.621 33.237 32.600 0.027 0.000 1.576 250 M HN 0.033 nan 8.290 nan 0.000 0.461 251 E N 3.329 123.550 120.200 0.035 0.000 2.529 251 E HA 0.246 4.597 4.350 0.003 0.000 0.259 251 E C 0.844 177.501 176.600 0.094 0.000 0.966 251 E CA 1.254 57.671 56.400 0.029 0.000 0.937 251 E CB -0.017 29.672 29.700 -0.018 0.000 0.923 251 E HN 0.980 nan 8.360 nan 0.000 0.468 252 G N 3.892 112.691 108.800 -0.002 0.000 2.234 252 G HA2 -0.256 3.705 3.960 0.003 0.000 0.235 252 G HA3 -0.256 3.705 3.960 0.003 0.000 0.235 252 G C 0.076 174.766 174.900 -0.351 0.000 0.997 252 G CA 0.208 45.210 45.100 -0.164 0.000 0.623 252 G HN 0.649 nan 8.290 nan 0.000 0.514 253 W N 1.934 123.220 121.300 -0.024 0.000 2.926 253 W HA 0.636 5.297 4.660 0.002 0.000 0.419 253 W C 0.333 176.799 176.519 -0.087 0.000 0.993 253 W CA -0.547 56.785 57.345 -0.022 0.000 2.025 253 W CB 0.477 30.008 29.460 0.117 0.000 1.152 253 W HN 0.139 nan 8.180 nan 0.000 0.659 254 E N 1.073 121.295 120.200 0.036 0.000 2.465 254 E HA -0.003 4.349 4.350 0.003 0.000 0.260 254 E C 0.483 177.071 176.600 -0.020 0.000 0.980 254 E CA 1.003 57.402 56.400 -0.002 0.000 0.927 254 E CB 0.086 29.770 29.700 -0.027 0.000 0.934 254 E HN 0.032 nan 8.360 nan 0.000 0.459 255 D N 1.865 122.266 120.400 0.001 0.000 3.079 255 D HA -0.199 4.443 4.640 0.003 0.000 0.214 255 D C 0.734 176.993 176.300 -0.068 0.000 1.145 255 D CA 0.874 54.887 54.000 0.022 0.000 0.958 255 D CB -0.413 40.422 40.800 0.058 0.000 1.117 255 D HN 0.370 nan 8.370 nan 0.000 0.416 256 K N -0.908 119.411 120.400 -0.135 0.000 2.044 256 K HA 0.026 4.348 4.320 0.003 0.000 0.204 256 K C 0.669 176.900 176.600 -0.615 0.000 1.049 256 K CA 1.202 57.271 56.287 -0.365 0.000 0.945 256 K CB 0.167 32.519 32.500 -0.247 0.000 0.724 256 K HN 0.320 nan 8.250 nan 0.000 0.440 257 Y N -1.322 118.911 120.300 -0.112 0.000 2.581 257 Y HA 0.542 5.093 4.550 0.003 0.000 0.345 257 Y C -0.500 175.312 175.900 -0.148 0.000 1.036 257 Y CA -1.549 56.478 58.100 -0.122 0.000 1.042 257 Y CB 1.923 40.284 38.460 -0.166 0.000 1.289 257 Y HN -0.076 nan 8.280 nan 0.000 0.471 258 A N 2.004 124.794 122.820 -0.051 0.000 2.413 258 A HA 0.866 5.188 4.320 0.003 0.000 0.307 258 A C -1.724 175.613 177.584 -0.410 0.000 1.087 258 A CA -0.799 51.004 52.037 -0.390 0.000 0.750 258 A CB 1.545 20.072 19.000 -0.787 0.000 1.296 258 A HN 0.765 nan 8.150 nan 0.000 0.423 259 I N 0.574 120.748 120.570 -0.660 0.000 2.582 259 I HA 0.746 4.918 4.170 0.003 0.000 0.292 259 I C -0.398 175.457 176.117 -0.437 0.000 1.066 259 I CA -0.731 60.184 61.300 -0.641 0.000 1.053 259 I CB 1.919 39.193 38.000 -1.209 0.000 1.241 259 I HN 0.864 nan 8.210 nan 0.000 0.421 260 A N 4.800 127.462 122.820 -0.263 0.000 2.365 260 A HA 0.869 5.191 4.320 0.003 0.000 0.318 260 A C -0.498 177.011 177.584 -0.125 0.000 1.091 260 A CA -0.443 51.481 52.037 -0.188 0.000 0.763 260 A CB 1.540 20.460 19.000 -0.133 0.000 1.248 260 A HN 0.857 nan 8.150 nan 0.000 0.442 261 G N -0.042 108.681 108.800 -0.128 0.000 2.416 261 G HA2 0.733 4.694 3.960 0.003 0.000 0.329 261 G HA3 0.733 4.694 3.960 0.003 0.000 0.329 261 G C -0.429 174.412 174.900 -0.099 0.000 1.173 261 G CA 0.129 45.185 45.100 -0.074 0.000 0.929 261 G HN 1.492 nan 8.290 nan 0.000 0.475 262 A N 1.086 123.877 122.820 -0.048 0.000 2.380 262 A HA 0.697 5.019 4.320 0.003 0.000 0.315 262 A C -0.060 177.584 177.584 0.099 0.000 1.101 262 A CA -0.654 51.349 52.037 -0.056 0.000 0.771 262 A CB 1.176 20.134 19.000 -0.069 0.000 1.287 262 A HN 0.613 nan 8.150 nan 0.000 0.436 263 Y N -0.175 120.132 120.300 0.012 0.000 2.231 263 Y HA 0.112 4.664 4.550 0.003 0.000 0.294 263 Y C 0.732 176.717 175.900 0.143 0.000 1.120 263 Y CA 0.286 58.429 58.100 0.071 0.000 1.141 263 Y CB 0.160 38.674 38.460 0.091 0.000 1.022 263 Y HN 0.669 nan 8.280 nan 0.000 0.523 264 W N 1.900 123.292 121.300 0.154 0.000 2.900 264 W HA 0.324 4.986 4.660 0.003 0.000 0.336 264 W C -3.065 173.483 176.519 0.049 0.000 1.064 264 W CA -2.354 55.045 57.345 0.089 0.000 1.237 264 W CB 2.139 31.644 29.460 0.074 0.000 1.391 264 W HN -0.143 nan 8.180 nan 0.000 0.468 265 P HA 0.159 nan 4.420 nan 0.000 0.273 265 P C -2.551 174.400 177.300 -0.581 0.000 1.250 265 P CA -1.028 61.296 63.100 -1.294 0.000 0.793 265 P CB 0.136 31.359 31.700 -0.794 0.000 1.011 266 P HA 0.103 nan 4.420 nan 0.000 0.268 266 P C -0.762 176.438 177.300 -0.166 0.000 1.485 266 P CA 0.439 63.413 63.100 -0.209 0.000 1.102 266 P CB -0.370 31.238 31.700 -0.153 0.000 1.501 267 Q N 2.665 122.398 119.800 -0.111 0.000 2.633 267 Q HA 0.494 4.836 4.340 0.003 0.000 0.289 267 Q C -1.636 174.345 176.000 -0.032 0.000 0.940 267 Q CA -1.105 54.622 55.803 -0.126 0.000 0.785 267 Q CB 1.159 29.788 28.738 -0.181 0.000 1.467 267 Q HN 0.290 nan 8.270 nan 0.000 0.401 268 Y N -1.530 118.709 120.300 -0.102 0.000 2.536 268 Y HA 0.856 5.408 4.550 0.003 0.000 0.347 268 Y C -1.422 174.402 175.900 -0.127 0.000 1.000 268 Y CA -1.218 56.808 58.100 -0.125 0.000 1.051 268 Y CB 1.905 40.282 38.460 -0.138 0.000 1.259 268 Y HN 0.439 nan 8.280 nan 0.000 0.468 269 V N 4.400 124.339 119.914 0.041 0.000 2.531 269 V HA 0.407 4.529 4.120 0.003 0.000 0.301 269 V C -0.324 175.740 176.094 -0.050 0.000 1.034 269 V CA -0.964 61.307 62.300 -0.047 0.000 0.865 269 V CB 1.622 33.400 31.823 -0.075 0.000 0.995 269 V HN 0.787 nan 8.190 nan 0.000 0.424 270 I N 5.457 125.997 120.570 -0.051 0.000 2.315 270 I HA 0.453 4.625 4.170 0.003 0.000 0.291 270 I C -0.082 175.986 176.117 -0.083 0.000 1.006 270 I CA 0.059 61.306 61.300 -0.090 0.000 1.265 270 I CB 1.177 39.126 38.000 -0.086 0.000 1.387 270 I HN 0.493 nan 8.210 nan 0.000 0.475 271 M N 4.748 124.316 119.600 -0.054 0.000 2.598 271 M HA 0.306 4.788 4.480 0.003 0.000 0.317 271 M C -0.135 176.232 176.300 0.112 0.000 1.179 271 M CA -0.777 54.503 55.300 -0.034 0.000 0.936 271 M CB 1.644 34.193 32.600 -0.085 0.000 1.713 271 M HN 0.441 nan 8.290 nan 0.000 0.460 272 D N 1.224 121.658 120.400 0.057 0.000 2.493 272 D HA -0.008 4.634 4.640 0.003 0.000 0.240 272 D C 0.883 177.185 176.300 0.004 0.000 1.142 272 D CA 0.460 54.489 54.000 0.047 0.000 0.872 272 D CB 1.339 42.136 40.800 -0.005 0.000 1.173 272 D HN 0.851 nan 8.370 nan 0.000 0.467 273 G N 3.409 112.170 108.800 -0.066 0.000 2.559 273 G HA2 -0.180 3.782 3.960 0.003 0.000 0.216 273 G HA3 -0.180 3.782 3.960 0.003 0.000 0.216 273 G C 1.213 176.072 174.900 -0.067 0.000 1.126 273 G CA 0.355 45.440 45.100 -0.026 0.000 0.778 273 G HN 0.608 nan 8.290 nan 0.000 0.543 274 E N -0.853 119.269 120.200 -0.130 0.000 2.340 274 E HA 0.016 4.367 4.350 0.003 0.000 0.198 274 E C 2.384 178.886 176.600 -0.164 0.000 0.961 274 E CA 1.072 57.328 56.400 -0.240 0.000 0.905 274 E CB 0.448 30.071 29.700 -0.129 0.000 0.884 274 E HN 0.491 nan 8.360 nan 0.000 0.491 275 T N -2.351 112.198 114.554 -0.009 0.000 2.958 275 T HA 0.227 4.579 4.350 0.003 0.000 0.256 275 T C 1.109 175.980 174.700 0.284 0.000 0.983 275 T CA -0.254 61.933 62.100 0.144 0.000 0.924 275 T CB 0.394 69.432 68.868 0.284 0.000 1.136 275 T HN 0.117 nan 8.240 nan 0.000 0.506 276 L N 0.162 121.460 121.223 0.125 0.000 4.950 276 L HA -0.149 4.192 4.340 0.003 0.000 0.413 276 L C 0.334 176.995 176.870 -0.348 0.000 1.020 276 L CA 0.488 55.352 54.840 0.041 0.000 1.239 276 L CB -1.797 40.356 42.059 0.156 0.000 2.004 276 L HN 0.543 nan 8.230 nan 0.000 0.658 277 E N 3.558 123.473 120.200 -0.475 0.000 2.480 277 E HA 0.034 4.385 4.350 0.003 0.000 0.258 277 E C -1.933 174.293 176.600 -0.624 0.000 0.984 277 E CA -1.275 54.445 56.400 -1.134 0.000 0.930 277 E CB 0.671 29.962 29.700 -0.680 0.000 0.936 277 E HN 0.055 nan 8.360 nan 0.000 0.466 278 P HA 0.017 nan 4.420 nan 0.000 0.276 278 P C -0.530 176.631 177.300 -0.231 0.000 1.264 278 P CA -0.049 62.855 63.100 -0.327 0.000 0.769 278 P CB 1.071 32.608 31.700 -0.272 0.000 0.840 279 K N 1.955 122.267 120.400 -0.146 0.000 2.287 279 K HA 0.137 4.459 4.320 0.003 0.000 0.199 279 K C 0.487 177.033 176.600 -0.090 0.000 1.061 279 K CA 0.796 57.028 56.287 -0.092 0.000 0.976 279 K CB 0.309 32.793 32.500 -0.027 0.000 0.898 279 K HN 0.274 nan 8.250 nan 0.000 0.492 280 K N 0.887 121.226 120.400 -0.102 0.000 2.615 280 K HA 0.398 4.719 4.320 0.003 0.000 0.249 280 K C -1.558 174.957 176.600 -0.142 0.000 0.977 280 K CA -0.065 56.157 56.287 -0.108 0.000 0.833 280 K CB 0.969 33.413 32.500 -0.093 0.000 1.208 280 K HN -0.113 nan 8.250 nan 0.000 0.443 281 I N 3.942 124.412 120.570 -0.166 0.000 2.354 281 I HA 0.383 4.555 4.170 0.003 0.000 0.292 281 I C -0.316 175.608 176.117 -0.321 0.000 0.989 281 I CA -0.849 60.316 61.300 -0.225 0.000 1.188 281 I CB 1.684 39.592 38.000 -0.153 0.000 1.342 281 I HN 0.327 nan 8.210 nan 0.000 0.457 282 Q N 4.400 123.859 119.800 -0.568 0.000 2.325 282 Q HA 0.328 4.670 4.340 0.003 0.000 0.270 282 Q C -0.538 175.164 176.000 -0.496 0.000 1.020 282 Q CA -0.469 54.963 55.803 -0.619 0.000 0.785 282 Q CB 2.399 30.502 28.738 -1.059 0.000 1.259 282 Q HN 0.692 nan 8.270 nan 0.000 0.452 283 S N 0.960 116.501 115.700 -0.265 0.000 2.576 283 S HA 0.189 4.661 4.470 0.003 0.000 0.276 283 S C 0.913 175.447 174.600 -0.110 0.000 1.339 283 S CA 0.196 58.294 58.200 -0.169 0.000 1.039 283 S CB 0.451 63.592 63.200 -0.099 0.000 0.902 283 S HN 0.659 nan 8.310 nan 0.000 0.516 284 T N 1.692 116.208 114.554 -0.064 0.000 3.054 284 T HA 0.342 4.693 4.350 0.003 0.000 0.255 284 T C 0.493 175.188 174.700 -0.009 0.000 1.035 284 T CA -0.429 61.669 62.100 -0.003 0.000 0.941 284 T CB -0.087 68.802 68.868 0.034 0.000 1.026 284 T HN 0.525 nan 8.240 nan 0.000 0.533 285 R N 1.263 121.758 120.500 -0.008 0.000 2.585 285 R HA 0.541 4.883 4.340 0.003 0.000 0.275 285 R C 0.932 177.274 176.300 0.071 0.000 1.018 285 R CA 1.395 57.506 56.100 0.017 0.000 1.072 285 R CB 0.190 30.560 30.300 0.117 0.000 0.953 285 R HN 0.608 nan 8.270 nan 0.000 0.419 286 G N 1.135 109.935 108.800 0.000 0.000 2.335 286 G HA2 0.197 4.158 3.960 0.003 0.000 0.291 286 G HA3 0.197 4.158 3.960 0.003 0.000 0.291 286 G C -1.545 173.387 174.900 0.053 0.000 1.261 286 G CA -0.944 44.222 45.100 0.111 0.000 0.871 286 G HN 0.272 nan 8.290 nan 0.000 0.491 287 M N 2.022 121.678 119.600 0.093 0.000 2.277 287 M HA 0.383 4.865 4.480 0.003 0.000 0.350 287 M C 0.909 177.229 176.300 0.034 0.000 1.180 287 M CA -0.619 54.728 55.300 0.078 0.000 1.103 287 M CB 0.610 33.262 32.600 0.087 0.000 1.577 287 M HN 0.819 nan 8.290 nan 0.000 0.459 288 T N 0.038 114.601 114.554 0.015 0.000 2.940 288 T HA 0.060 4.412 4.350 0.003 0.000 0.309 288 T C 1.019 175.705 174.700 -0.023 0.000 1.056 288 T CA -0.207 61.882 62.100 -0.017 0.000 1.137 288 T CB 0.186 69.022 68.868 -0.054 0.000 0.976 288 T HN 0.685 nan 8.240 nan 0.000 0.547 289 Y N 2.084 122.350 120.300 -0.057 0.000 2.242 289 Y HA -0.052 4.500 4.550 0.003 0.000 0.291 289 Y C 1.728 177.610 175.900 -0.030 0.000 1.137 289 Y CA 1.503 59.577 58.100 -0.043 0.000 1.181 289 Y CB -0.579 37.847 38.460 -0.057 0.000 0.989 289 Y HN 0.704 nan 8.280 nan 0.000 0.527 290 D N 0.061 119.763 120.400 -1.164 0.000 2.320 290 D HA -0.115 4.527 4.640 0.003 0.000 0.228 290 D C 1.468 177.544 176.300 -0.374 0.000 0.978 290 D CA 1.381 54.830 54.000 -0.918 0.000 0.905 290 D CB -0.886 39.241 40.800 -1.123 0.000 1.051 290 D HN 0.577 nan 8.370 nan 0.000 0.471 291 E N 0.128 120.160 120.200 -0.279 0.000 2.435 291 E HA 0.001 4.353 4.350 0.003 0.000 0.195 291 E C -0.137 176.414 176.600 -0.082 0.000 1.029 291 E CA -0.026 56.294 56.400 -0.134 0.000 0.865 291 E CB -0.076 29.572 29.700 -0.087 0.000 0.833 291 E HN 0.287 nan 8.360 nan 0.000 0.510 292 Q N 1.127 120.875 119.800 -0.086 0.000 2.448 292 Q HA -0.224 4.118 4.340 0.003 0.000 0.356 292 Q C -0.461 175.546 176.000 0.011 0.000 1.430 292 Q CA 0.701 56.489 55.803 -0.026 0.000 1.011 292 Q CB -1.453 27.275 28.738 -0.017 0.000 1.203 292 Q HN 0.350 nan 8.270 nan 0.000 0.351 293 E N 0.777 120.993 120.200 0.027 0.000 2.248 293 E HA 0.326 4.677 4.350 0.003 0.000 0.267 293 E C -1.174 175.494 176.600 0.113 0.000 0.877 293 E CA -0.940 55.499 56.400 0.066 0.000 0.759 293 E CB 1.161 30.887 29.700 0.043 0.000 1.182 293 E HN 0.255 nan 8.360 nan 0.000 0.418 294 Y N 4.066 124.384 120.300 0.030 0.000 2.620 294 Y HA 0.035 4.587 4.550 0.003 0.000 0.330 294 Y C -0.819 175.123 175.900 0.070 0.000 1.186 294 Y CA 0.534 58.662 58.100 0.047 0.000 1.467 294 Y CB 0.363 38.839 38.460 0.026 0.000 1.262 294 Y HN 0.460 nan 8.280 nan 0.000 0.550 295 H N 8.733 127.378 119.070 -0.709 0.000 2.589 295 H HA 0.285 4.843 4.556 0.003 0.000 0.335 295 H C -2.256 172.587 175.328 -0.807 0.000 1.019 295 H CA -2.425 53.301 56.048 -0.537 0.000 1.213 295 H CB 2.402 32.012 29.762 -0.254 0.000 1.472 295 H HN 0.492 nan 8.280 nan 0.000 0.508 296 P HA 0.059 nan 4.420 nan 0.000 0.249 296 P C 0.094 177.468 177.300 0.122 0.000 1.229 296 P CA 0.516 63.522 63.100 -0.158 0.000 0.788 296 P CB 0.727 32.468 31.700 0.068 0.000 1.072 297 E N 0.613 121.014 120.200 0.334 0.000 3.832 297 E HA 0.264 4.616 4.350 0.003 0.000 0.250 297 E C -2.710 173.990 176.600 0.167 0.000 1.215 297 E CA -1.805 54.783 56.400 0.313 0.000 1.179 297 E CB 0.933 30.865 29.700 0.386 0.000 1.270 297 E HN 0.054 nan 8.360 nan 0.000 0.405 298 P HA 0.225 nan 4.420 nan 0.000 0.283 298 P C -0.829 176.450 177.300 -0.036 0.000 1.412 298 P CA -0.321 62.698 63.100 -0.135 0.000 0.912 298 P CB 0.345 31.958 31.700 -0.144 0.000 1.132 299 R N 1.693 122.181 120.500 -0.020 0.000 2.594 299 R HA 0.294 4.636 4.340 0.003 0.000 0.272 299 R C -0.072 176.301 176.300 0.121 0.000 1.074 299 R CA -0.667 55.480 56.100 0.078 0.000 1.105 299 R CB 0.480 30.751 30.300 -0.049 0.000 1.008 299 R HN 0.205 nan 8.270 nan 0.000 0.472 300 V N 3.170 123.194 119.914 0.184 0.000 2.488 300 V HA 0.216 4.338 4.120 0.003 0.000 0.277 300 V C 0.713 176.911 176.094 0.173 0.000 1.046 300 V CA 0.233 62.607 62.300 0.123 0.000 0.986 300 V CB 0.816 32.682 31.823 0.072 0.000 0.989 300 V HN 1.005 nan 8.190 nan 0.000 0.475 301 A N 5.004 127.887 122.820 0.104 0.000 3.711 301 A HA 0.895 5.217 4.320 0.003 0.000 0.185 301 A C 0.919 178.477 177.584 -0.043 0.000 1.697 301 A CA 0.219 52.295 52.037 0.065 0.000 1.787 301 A CB -0.450 18.581 19.000 0.051 0.000 1.545 301 A HN 1.064 nan 8.150 nan 0.000 0.553 302 A N -0.507 122.270 122.820 -0.071 0.000 2.445 302 A HA 0.519 4.841 4.320 0.003 0.000 0.242 302 A C -0.356 177.187 177.584 -0.069 0.000 1.075 302 A CA 0.288 52.298 52.037 -0.046 0.000 0.777 302 A CB -0.512 18.505 19.000 0.029 0.000 1.013 302 A HN 0.506 nan 8.150 nan 0.000 0.493 303 I N 2.170 122.672 120.570 -0.113 0.000 2.447 303 I HA 0.338 4.510 4.170 0.003 0.000 0.287 303 I C -0.936 175.088 176.117 -0.155 0.000 1.023 303 I CA -0.368 60.822 61.300 -0.184 0.000 1.083 303 I CB 1.522 39.368 38.000 -0.257 0.000 1.245 303 I HN 0.436 nan 8.210 nan 0.000 0.434 304 L N 5.039 126.144 121.223 -0.198 0.000 2.271 304 L HA 0.877 5.219 4.340 0.003 0.000 0.265 304 L C -0.060 176.809 176.870 -0.002 0.000 1.013 304 L CA -0.525 54.246 54.840 -0.115 0.000 0.820 304 L CB 1.743 43.677 42.059 -0.209 0.000 1.352 304 L HN 0.647 nan 8.230 nan 0.000 0.443 305 A N 0.029 122.904 122.820 0.091 0.000 2.330 305 A HA 0.664 4.985 4.320 0.003 0.000 0.313 305 A C -0.508 177.151 177.584 0.125 0.000 1.124 305 A CA -0.459 51.666 52.037 0.146 0.000 0.774 305 A CB 1.385 20.491 19.000 0.176 0.000 1.198 305 A HN 0.509 nan 8.150 nan 0.000 0.465 306 S N 0.514 116.234 115.700 0.033 0.000 2.562 306 S HA 0.163 4.635 4.470 0.003 0.000 0.281 306 S C 0.670 175.365 174.600 0.159 0.000 1.333 306 S CA -0.124 58.126 58.200 0.083 0.000 1.052 306 S CB 0.010 63.180 63.200 -0.049 0.000 0.884 306 S HN 0.729 nan 8.310 nan 0.000 0.506 307 H N 2.996 122.101 119.070 0.058 0.000 2.575 307 H HA 0.100 4.658 4.556 0.002 0.000 0.267 307 H C 0.319 175.628 175.328 -0.031 0.000 0.966 307 H CA 0.429 56.485 56.048 0.013 0.000 1.165 307 H CB 0.377 30.144 29.762 0.007 0.000 1.433 307 H HN 0.690 nan 8.280 nan 0.000 0.544 308 Y N 0.546 120.864 120.300 0.029 0.000 2.522 308 Y HA 0.203 4.755 4.550 0.003 0.000 0.277 308 Y C 0.779 176.633 175.900 -0.077 0.000 1.104 308 Y CA 0.324 58.407 58.100 -0.029 0.000 1.260 308 Y CB 0.775 39.196 38.460 -0.064 0.000 1.151 308 Y HN -0.109 nan 8.280 nan 0.000 0.539 309 R N -0.302 120.200 120.500 0.004 0.000 2.836 309 R HA 0.329 4.671 4.340 0.003 0.000 0.269 309 R C -2.765 173.339 176.300 -0.328 0.000 1.010 309 R CA -2.139 53.874 56.100 -0.144 0.000 0.930 309 R CB 1.039 31.244 30.300 -0.159 0.000 1.218 309 R HN -0.313 nan 8.270 nan 0.000 0.473 310 P HA 0.119 nan 4.420 nan 0.000 0.230 310 P C -1.226 175.076 177.300 -1.664 0.000 1.791 310 P CA 0.293 62.688 63.100 -1.175 0.000 1.020 310 P CB 0.068 30.929 31.700 -1.399 0.000 1.977 311 E N 0.626 120.192 120.200 -1.056 0.000 2.367 311 E HA 0.508 4.860 4.350 0.003 0.000 0.273 311 E C -0.924 175.419 176.600 -0.428 0.000 0.903 311 E CA -0.782 55.178 56.400 -0.734 0.000 0.764 311 E CB 1.389 30.848 29.700 -0.400 0.000 1.252 311 E HN 0.032 nan 8.360 nan 0.000 0.446 312 F N 1.324 121.203 119.950 -0.119 0.000 2.425 312 F HA 0.454 4.982 4.527 0.002 0.000 0.331 312 F C 0.219 175.869 175.800 -0.251 0.000 1.085 312 F CA -0.708 57.210 58.000 -0.137 0.000 1.028 312 F CB 0.851 39.758 39.000 -0.155 0.000 1.177 312 F HN 0.232 nan 8.300 nan 0.000 0.487 313 I N 3.792 124.313 120.570 -0.082 0.000 2.371 313 I HA 0.332 4.503 4.170 0.003 0.000 0.282 313 I C -1.084 174.844 176.117 -0.315 0.000 1.031 313 I CA -0.587 60.544 61.300 -0.283 0.000 1.180 313 I CB 0.973 38.656 38.000 -0.529 0.000 1.336 313 I HN 0.138 nan 8.210 nan 0.000 0.467 314 V N 5.607 125.362 119.914 -0.266 0.000 2.357 314 V HA 0.321 4.443 4.120 0.003 0.000 0.284 314 V C 0.006 176.023 176.094 -0.128 0.000 1.018 314 V CA -0.802 61.347 62.300 -0.251 0.000 0.841 314 V CB 1.456 33.031 31.823 -0.415 0.000 0.991 314 V HN 0.576 nan 8.190 nan 0.000 0.437 315 N N 3.356 122.023 118.700 -0.055 0.000 2.430 315 N HA 0.347 5.089 4.740 0.003 0.000 0.265 315 N C -0.560 174.952 175.510 0.003 0.000 1.100 315 N CA -0.098 52.964 53.050 0.020 0.000 0.961 315 N CB 1.773 40.312 38.487 0.086 0.000 1.075 315 N HN 0.445 nan 8.380 nan 0.000 0.478 316 V N 3.588 123.497 119.914 -0.007 0.000 2.313 316 V HA 0.173 4.294 4.120 0.003 0.000 0.278 316 V C 1.557 177.623 176.094 -0.046 0.000 1.017 316 V CA -0.701 61.591 62.300 -0.013 0.000 0.823 316 V CB 1.280 33.095 31.823 -0.014 0.000 1.010 316 V HN 0.659 nan 8.190 nan 0.000 0.443 317 K N 3.425 123.808 120.400 -0.029 0.000 1.971 317 K HA -0.203 4.119 4.320 0.003 0.000 0.221 317 K C 1.654 178.129 176.600 -0.209 0.000 1.050 317 K CA 2.245 58.505 56.287 -0.044 0.000 0.967 317 K CB 0.156 32.685 32.500 0.048 0.000 0.733 317 K HN 0.684 nan 8.250 nan 0.000 0.445 318 E N -0.490 119.538 120.200 -0.285 0.000 2.268 318 E HA -0.100 4.252 4.350 0.003 0.000 0.195 318 E C 1.673 177.986 176.600 -0.477 0.000 0.995 318 E CA 1.647 57.745 56.400 -0.505 0.000 0.836 318 E CB 0.062 29.311 29.700 -0.752 0.000 0.763 318 E HN 0.606 nan 8.360 nan 0.000 0.491 319 T N -3.790 110.582 114.554 -0.304 0.000 3.065 319 T HA 0.246 4.598 4.350 0.003 0.000 0.252 319 T C 1.499 176.178 174.700 -0.036 0.000 1.099 319 T CA 0.165 62.174 62.100 -0.151 0.000 1.063 319 T CB 0.308 69.120 68.868 -0.093 0.000 0.948 319 T HN 0.192 nan 8.240 nan 0.000 0.506 320 G N 2.219 110.955 108.800 -0.107 0.000 2.272 320 G HA2 -0.195 3.767 3.960 0.003 0.000 0.280 320 G HA3 -0.195 3.767 3.960 0.003 0.000 0.280 320 G C -0.316 174.505 174.900 -0.131 0.000 1.067 320 G CA -0.221 44.815 45.100 -0.108 0.000 0.902 320 G HN 0.553 nan 8.290 nan 0.000 0.500 321 K N -0.152 120.201 120.400 -0.079 0.000 2.270 321 K HA 0.629 4.951 4.320 0.003 0.000 0.255 321 K C 0.182 176.750 176.600 -0.053 0.000 0.936 321 K CA -0.862 55.388 56.287 -0.062 0.000 0.809 321 K CB 2.110 34.598 32.500 -0.020 0.000 1.131 321 K HN 0.252 nan 8.250 nan 0.000 0.427 322 I N 4.142 124.679 120.570 -0.053 0.000 2.339 322 I HA 0.285 4.457 4.170 0.003 0.000 0.290 322 I C -0.148 175.940 176.117 -0.049 0.000 0.994 322 I CA -0.751 60.535 61.300 -0.025 0.000 1.191 322 I CB 0.840 38.855 38.000 0.026 0.000 1.343 322 I HN 0.222 nan 8.210 nan 0.000 0.458 323 L N 7.172 128.351 121.223 -0.073 0.000 2.275 323 L HA 0.498 4.840 4.340 0.003 0.000 0.288 323 L C -0.515 176.281 176.870 -0.124 0.000 1.046 323 L CA -0.633 54.156 54.840 -0.085 0.000 0.805 323 L CB 1.079 43.090 42.059 -0.081 0.000 1.193 323 L HN 0.436 nan 8.230 nan 0.000 0.426 324 L N 4.801 125.959 121.223 -0.109 0.000 2.272 324 L HA 0.400 4.742 4.340 0.003 0.000 0.284 324 L C -0.513 176.280 176.870 -0.129 0.000 1.045 324 L CA -0.599 54.161 54.840 -0.132 0.000 0.842 324 L CB 1.432 43.412 42.059 -0.131 0.000 1.224 324 L HN 0.329 nan 8.230 nan 0.000 0.430 325 V N 1.960 121.796 119.914 -0.130 0.000 2.333 325 V HA 0.161 4.283 4.120 0.003 0.000 0.274 325 V C 0.086 176.067 176.094 -0.188 0.000 1.028 325 V CA -0.584 61.660 62.300 -0.094 0.000 0.851 325 V CB 1.594 33.401 31.823 -0.028 0.000 1.000 325 V HN 0.590 nan 8.190 nan 0.000 0.456 326 D N 4.532 124.789 120.400 -0.238 0.000 2.336 326 D HA 0.085 4.727 4.640 0.003 0.000 0.249 326 D C 0.345 176.419 176.300 -0.377 0.000 1.213 326 D CA -0.324 53.429 54.000 -0.412 0.000 0.870 326 D CB 1.126 41.736 40.800 -0.316 0.000 1.076 326 D HN 0.651 nan 8.370 nan 0.000 0.483 327 Y N 1.257 121.286 120.300 -0.453 0.000 2.495 327 Y HA 0.139 4.690 4.550 0.003 0.000 0.293 327 Y C 1.865 177.480 175.900 -0.474 0.000 1.186 327 Y CA 0.013 57.814 58.100 -0.497 0.000 1.266 327 Y CB -0.751 37.329 38.460 -0.633 0.000 1.101 327 Y HN 0.230 nan 8.280 nan 0.000 0.517 328 T N -3.540 110.772 114.554 -0.403 0.000 3.023 328 T HA -0.019 4.333 4.350 0.003 0.000 0.266 328 T C 0.156 174.889 174.700 0.055 0.000 1.093 328 T CA 0.873 62.856 62.100 -0.196 0.000 1.129 328 T CB -0.011 68.755 68.868 -0.169 0.000 0.899 328 T HN 0.301 nan 8.240 nan 0.000 0.491 329 D N -0.053 120.334 120.400 -0.021 0.000 2.478 329 D HA 0.277 4.919 4.640 0.003 0.000 0.240 329 D C 0.454 176.742 176.300 -0.020 0.000 1.364 329 D CA -0.482 53.527 54.000 0.016 0.000 0.987 329 D CB 1.112 41.916 40.800 0.007 0.000 1.328 329 D HN 0.167 nan 8.370 nan 0.000 0.584 330 L N 1.932 123.149 121.223 -0.009 0.000 2.558 330 L HA 0.115 4.457 4.340 0.003 0.000 0.225 330 L C 1.215 178.069 176.870 -0.025 0.000 1.128 330 L CA 0.330 55.146 54.840 -0.039 0.000 0.868 330 L CB 0.244 42.266 42.059 -0.061 0.000 1.006 330 L HN 0.271 nan 8.230 nan 0.000 0.454 331 D N -0.167 120.228 120.400 -0.008 0.000 2.259 331 D HA 0.003 4.645 4.640 0.003 0.000 0.216 331 D C 0.624 176.916 176.300 -0.013 0.000 0.961 331 D CA 0.759 54.754 54.000 -0.009 0.000 0.878 331 D CB 0.184 40.986 40.800 0.003 0.000 1.009 331 D HN 0.234 nan 8.370 nan 0.000 0.490 332 N N 1.561 120.255 118.700 -0.011 0.000 3.091 332 N HA 0.146 4.888 4.740 0.003 0.000 0.255 332 N C -0.563 174.932 175.510 -0.026 0.000 1.204 332 N CA -0.227 52.814 53.050 -0.016 0.000 0.990 332 N CB 1.401 39.882 38.487 -0.011 0.000 1.260 332 N HN 0.071 nan 8.380 nan 0.000 0.502 333 L N 1.783 122.988 121.223 -0.029 0.000 2.385 333 L HA 0.159 4.501 4.340 0.003 0.000 0.281 333 L C 0.134 176.980 176.870 -0.039 0.000 1.106 333 L CA 0.004 54.822 54.840 -0.036 0.000 0.856 333 L CB 0.155 42.196 42.059 -0.029 0.000 1.186 333 L HN 0.079 nan 8.230 nan 0.000 0.453 334 K N 3.908 124.273 120.400 -0.058 0.000 2.258 334 K HA 0.474 4.795 4.320 0.003 0.000 0.284 334 K C -0.191 176.369 176.600 -0.066 0.000 1.051 334 K CA -0.316 55.933 56.287 -0.064 0.000 0.923 334 K CB 0.866 33.316 32.500 -0.084 0.000 1.046 334 K HN 0.743 nan 8.250 nan 0.000 0.474 335 T N -1.190 113.335 114.554 -0.047 0.000 2.906 335 T HA 0.402 4.754 4.350 0.003 0.000 0.295 335 T C -0.387 174.285 174.700 -0.047 0.000 1.075 335 T CA -0.838 61.236 62.100 -0.043 0.000 1.005 335 T CB 1.792 70.658 68.868 -0.003 0.000 1.136 335 T HN 0.266 nan 8.240 nan 0.000 0.498 336 T N 2.018 116.538 114.554 -0.056 0.000 2.809 336 T HA 0.411 4.763 4.350 0.003 0.000 0.296 336 T C -0.571 174.103 174.700 -0.043 0.000 1.015 336 T CA -0.595 61.474 62.100 -0.052 0.000 0.954 336 T CB 1.093 69.921 68.868 -0.067 0.000 0.950 336 T HN 0.798 nan 8.240 nan 0.000 0.450 337 E N 4.771 124.954 120.200 -0.028 0.000 2.014 337 E HA 0.275 4.627 4.350 0.003 0.000 0.275 337 E C -0.612 175.972 176.600 -0.027 0.000 0.997 337 E CA -0.448 55.941 56.400 -0.019 0.000 0.804 337 E CB 0.309 30.009 29.700 -0.000 0.000 1.090 337 E HN 0.593 nan 8.360 nan 0.000 0.401 338 I N 3.566 124.110 120.570 -0.043 0.000 2.337 338 I HA 0.070 4.242 4.170 0.003 0.000 0.291 338 I C 0.309 176.379 176.117 -0.078 0.000 1.046 338 I CA -0.386 60.878 61.300 -0.059 0.000 1.324 338 I CB 1.432 39.388 38.000 -0.073 0.000 1.409 338 I HN 0.383 nan 8.210 nan 0.000 0.494 339 S N 5.183 120.843 115.700 -0.066 0.000 2.498 339 S HA 0.388 4.860 4.470 0.003 0.000 0.281 339 S C 0.573 174.989 174.600 -0.305 0.000 1.265 339 S CA -0.196 57.943 58.200 -0.102 0.000 1.071 339 S CB 1.123 64.359 63.200 0.061 0.000 0.894 339 S HN 0.800 nan 8.310 nan 0.000 0.491 340 A N 3.505 125.980 122.820 -0.575 0.000 2.290 340 A HA 0.807 5.129 4.320 0.003 0.000 0.204 340 A C -0.208 176.834 177.584 -0.903 0.000 2.001 340 A CA -0.189 51.516 52.037 -0.553 0.000 1.643 340 A CB 0.151 18.953 19.000 -0.329 0.000 1.293 340 A HN 0.595 nan 8.150 nan 0.000 0.474 341 E N -0.126 119.683 120.200 -0.652 0.000 2.343 341 E HA 0.501 4.853 4.350 0.003 0.000 0.278 341 E C -1.131 175.352 176.600 -0.195 0.000 0.910 341 E CA -0.498 55.641 56.400 -0.436 0.000 0.757 341 E CB 1.220 30.818 29.700 -0.170 0.000 1.218 341 E HN 0.438 nan 8.360 nan 0.000 0.435 342 R N 2.276 122.770 120.500 -0.010 0.000 2.694 342 R HA 0.302 4.643 4.340 0.003 0.000 0.268 342 R C -0.336 175.807 176.300 -0.261 0.000 1.061 342 R CA 0.293 56.216 56.100 -0.294 0.000 1.133 342 R CB 0.064 30.026 30.300 -0.563 0.000 1.020 342 R HN 0.667 nan 8.270 nan 0.000 0.475 343 F N -1.375 118.594 119.950 0.031 0.000 2.937 343 F HA -0.197 4.332 4.527 0.003 0.000 0.290 343 F C -0.081 175.755 175.800 0.059 0.000 0.802 343 F CA -0.238 57.784 58.000 0.037 0.000 1.336 343 F CB -2.170 36.850 39.000 0.033 0.000 1.438 343 F HN 0.400 nan 8.300 nan 0.000 0.469 344 L N 0.420 121.698 121.223 0.091 0.000 2.525 344 L HA 0.168 4.510 4.340 0.003 0.000 0.278 344 L C 1.385 178.380 176.870 0.207 0.000 1.218 344 L CA 0.690 55.587 54.840 0.095 0.000 0.878 344 L CB 0.533 42.607 42.059 0.025 0.000 1.127 344 L HN 0.376 nan 8.230 nan 0.000 0.492 345 H N 0.970 120.097 119.070 0.095 0.000 4.819 345 H HA 0.205 4.763 4.556 0.003 0.000 0.100 345 H C -0.588 174.817 175.328 0.129 0.000 1.259 345 H CA 0.212 56.344 56.048 0.140 0.000 0.709 345 H CB 0.590 30.456 29.762 0.174 0.000 1.480 345 H HN 0.731 nan 8.280 nan 0.000 0.183 346 D N -0.113 120.325 120.400 0.064 0.000 2.449 346 D HA 0.571 5.213 4.640 0.003 0.000 0.250 346 D C 0.318 176.659 176.300 0.068 0.000 1.050 346 D CA -0.348 53.662 54.000 0.016 0.000 1.024 346 D CB 1.957 42.744 40.800 -0.023 0.000 1.218 346 D HN 0.708 nan 8.370 nan 0.000 0.566 347 G N -2.539 106.349 108.800 0.147 0.000 2.320 347 G HA2 0.595 4.557 3.960 0.003 0.000 0.296 347 G HA3 0.595 4.557 3.960 0.003 0.000 0.296 347 G C -1.205 173.894 174.900 0.332 0.000 1.306 347 G CA -0.343 44.846 45.100 0.148 0.000 0.836 347 G HN 0.850 nan 8.290 nan 0.000 0.517 348 G N -1.443 107.561 108.800 0.340 0.000 2.682 348 G HA2 0.667 4.629 3.960 0.003 0.000 0.290 348 G HA3 0.667 4.629 3.960 0.003 0.000 0.290 348 G C -0.960 174.227 174.900 0.478 0.000 1.425 348 G CA -0.893 44.514 45.100 0.511 0.000 0.807 348 G HN 0.701 nan 8.290 nan 0.000 0.482 349 L N 1.371 122.949 121.223 0.591 0.000 2.418 349 L HA 0.288 4.629 4.340 0.003 0.000 0.265 349 L C 0.854 177.847 176.870 0.206 0.000 1.143 349 L CA -0.988 54.039 54.840 0.312 0.000 0.809 349 L CB 0.858 43.056 42.059 0.232 0.000 1.124 349 L HN 0.761 nan 8.230 nan 0.000 0.456 350 D N 1.386 121.841 120.400 0.092 0.000 2.346 350 D HA -0.029 4.612 4.640 0.003 0.000 0.249 350 D C 1.143 177.375 176.300 -0.114 0.000 1.308 350 D CA 0.064 54.119 54.000 0.091 0.000 0.987 350 D CB 0.765 41.672 40.800 0.178 0.000 1.114 350 D HN 0.616 nan 8.370 nan 0.000 0.529 351 G N -0.787 107.962 108.800 -0.086 0.000 2.450 351 G HA2 -0.271 3.691 3.960 0.003 0.000 0.220 351 G HA3 -0.271 3.691 3.960 0.003 0.000 0.220 351 G C 1.505 176.216 174.900 -0.315 0.000 1.130 351 G CA 1.303 46.270 45.100 -0.221 0.000 0.760 351 G HN 0.593 nan 8.290 nan 0.000 0.557 352 S N -1.003 114.626 115.700 -0.119 0.000 2.562 352 S HA 0.073 4.545 4.470 0.003 0.000 0.221 352 S C 1.019 175.671 174.600 0.086 0.000 0.975 352 S CA 0.765 58.976 58.200 0.019 0.000 0.918 352 S CB -0.353 62.932 63.200 0.142 0.000 0.772 352 S HN 0.629 nan 8.310 nan 0.000 0.531 353 H N -0.325 118.753 119.070 0.013 0.000 2.992 353 H HA -0.146 4.411 4.556 0.002 0.000 0.266 353 H C 1.232 176.563 175.328 0.004 0.000 1.200 353 H CA 1.093 57.075 56.048 -0.109 0.000 1.135 353 H CB -1.417 28.109 29.762 -0.392 0.000 1.282 353 H HN 0.515 nan 8.280 nan 0.000 0.351 354 R N -0.207 120.273 120.500 -0.033 0.000 2.146 354 R HA 0.127 4.469 4.340 0.003 0.000 0.206 354 R C -0.295 175.628 176.300 -0.627 0.000 1.049 354 R CA 0.514 56.248 56.100 -0.611 0.000 1.029 354 R CB 0.566 30.276 30.300 -0.982 0.000 0.949 354 R HN 0.210 nan 8.270 nan 0.000 0.471 355 Y N -0.086 120.165 120.300 -0.082 0.000 2.341 355 Y HA 0.280 4.831 4.550 0.002 0.000 0.337 355 Y C -0.698 175.173 175.900 -0.049 0.000 1.014 355 Y CA -1.305 56.731 58.100 -0.106 0.000 1.111 355 Y CB 1.187 39.590 38.460 -0.096 0.000 1.194 355 Y HN -0.078 nan 8.280 nan 0.000 0.462 356 F N 5.257 125.137 119.950 -0.116 0.000 2.411 356 F HA 0.578 5.107 4.527 0.002 0.000 0.355 356 F C -0.824 174.816 175.800 -0.267 0.000 1.117 356 F CA -1.650 56.261 58.000 -0.149 0.000 1.139 356 F CB 0.171 39.098 39.000 -0.121 0.000 1.120 356 F HN 0.332 nan 8.300 nan 0.000 0.493 357 I N 6.058 126.179 120.570 -0.748 0.000 2.382 357 I HA 0.292 4.464 4.170 0.003 0.000 0.285 357 I C -0.189 175.274 176.117 -1.091 0.000 1.007 357 I CA -0.415 60.287 61.300 -0.996 0.000 1.142 357 I CB 1.716 38.917 38.000 -1.331 0.000 1.289 357 I HN 0.565 nan 8.210 nan 0.000 0.453 358 T N 4.702 118.701 114.554 -0.925 0.000 2.900 358 T HA 0.718 5.070 4.350 0.003 0.000 0.295 358 T C -0.729 173.791 174.700 -0.299 0.000 1.044 358 T CA -0.501 61.211 62.100 -0.647 0.000 0.995 358 T CB 1.513 69.862 68.868 -0.866 0.000 1.072 358 T HN 0.600 nan 8.240 nan 0.000 0.473 359 A N 2.861 125.618 122.820 -0.105 0.000 2.302 359 A HA 0.683 5.005 4.320 0.003 0.000 0.295 359 A C 0.694 178.295 177.584 0.028 0.000 1.235 359 A CA -0.300 51.729 52.037 -0.014 0.000 0.876 359 A CB -0.097 18.924 19.000 0.035 0.000 1.133 359 A HN 1.167 nan 8.150 nan 0.000 0.533 360 A N 3.803 126.635 122.820 0.019 0.000 3.004 360 A HA 0.321 4.643 4.320 0.003 0.000 0.286 360 A C 1.229 178.890 177.584 0.129 0.000 1.632 360 A CA -0.188 51.900 52.037 0.085 0.000 1.339 360 A CB -0.859 18.168 19.000 0.045 0.000 1.136 360 A HN 1.015 nan 8.150 nan 0.000 0.577 361 N N 2.551 121.334 118.700 0.139 0.000 2.037 361 N HA -0.269 4.472 4.740 0.003 0.000 0.196 361 N C 1.434 176.989 175.510 0.076 0.000 1.034 361 N CA 2.324 55.432 53.050 0.097 0.000 0.861 361 N CB -0.647 37.886 38.487 0.077 0.000 1.039 361 N HN 0.489 nan 8.380 nan 0.000 0.427 362 A N -0.090 122.769 122.820 0.066 0.000 2.067 362 A HA 0.016 4.338 4.320 0.003 0.000 0.219 362 A C 2.021 179.625 177.584 0.032 0.000 1.158 362 A CA 0.901 52.908 52.037 -0.051 0.000 0.661 362 A CB -0.370 18.400 19.000 -0.384 0.000 0.801 362 A HN 0.401 nan 8.150 nan 0.000 0.452 363 R N -0.851 119.728 120.500 0.130 0.000 2.393 363 R HA 0.098 4.440 4.340 0.003 0.000 0.244 363 R C -0.328 176.024 176.300 0.087 0.000 0.920 363 R CA 0.018 56.193 56.100 0.124 0.000 1.076 363 R CB 0.177 30.586 30.300 0.181 0.000 1.119 363 R HN 0.421 nan 8.270 nan 0.000 0.524 364 N N 1.608 120.357 118.700 0.083 0.000 2.735 364 N HA -0.162 4.579 4.740 0.003 0.000 0.248 364 N C -0.949 174.608 175.510 0.077 0.000 1.083 364 N CA 1.330 54.433 53.050 0.088 0.000 0.703 364 N CB -0.593 37.937 38.487 0.073 0.000 1.005 364 N HN 0.194 nan 8.380 nan 0.000 0.550 365 K N 0.247 120.682 120.400 0.059 0.000 2.281 365 K HA 0.574 4.895 4.320 0.003 0.000 0.242 365 K C 0.403 177.000 176.600 -0.004 0.000 0.971 365 K CA -0.618 55.684 56.287 0.025 0.000 0.834 365 K CB 1.793 34.297 32.500 0.005 0.000 1.181 365 K HN 0.036 nan 8.250 nan 0.000 0.435 366 L N 1.746 122.948 121.223 -0.035 0.000 2.305 366 L HA 0.400 4.741 4.340 0.003 0.000 0.284 366 L C -0.431 176.330 176.870 -0.182 0.000 1.013 366 L CA -1.171 53.607 54.840 -0.104 0.000 0.819 366 L CB 1.763 43.776 42.059 -0.076 0.000 1.227 366 L HN 0.120 nan 8.230 nan 0.000 0.417 367 V N 4.367 124.125 119.914 -0.260 0.000 2.439 367 V HA 0.388 4.510 4.120 0.003 0.000 0.282 367 V C 0.068 175.908 176.094 -0.423 0.000 1.039 367 V CA -0.575 61.544 62.300 -0.301 0.000 0.913 367 V CB 2.076 33.731 31.823 -0.279 0.000 0.983 367 V HN 0.409 nan 8.190 nan 0.000 0.460 368 V N 5.940 125.593 119.914 -0.435 0.000 2.448 368 V HA 0.521 4.643 4.120 0.003 0.000 0.295 368 V C -0.384 175.446 176.094 -0.440 0.000 1.025 368 V CA -0.537 61.420 62.300 -0.571 0.000 0.859 368 V CB 1.704 32.972 31.823 -0.924 0.000 0.988 368 V HN 0.563 nan 8.190 nan 0.000 0.431 369 I N 3.245 123.636 120.570 -0.298 0.000 2.474 369 I HA 0.411 4.583 4.170 0.003 0.000 0.294 369 I C -0.243 175.818 176.117 -0.095 0.000 1.005 369 I CA -0.617 60.592 61.300 -0.152 0.000 1.113 369 I CB 1.881 39.878 38.000 -0.006 0.000 1.289 369 I HN 0.593 nan 8.210 nan 0.000 0.436 370 D N 4.010 124.349 120.400 -0.102 0.000 2.380 370 D HA 0.091 4.733 4.640 0.003 0.000 0.230 370 D C 1.285 177.427 176.300 -0.263 0.000 1.154 370 D CA -0.121 53.760 54.000 -0.198 0.000 0.859 370 D CB 1.109 41.857 40.800 -0.087 0.000 1.045 370 D HN 0.692 nan 8.370 nan 0.000 0.495 371 T N 1.092 115.442 114.554 -0.340 0.000 3.072 371 T HA -0.109 4.242 4.350 0.003 0.000 0.266 371 T C 1.545 176.091 174.700 -0.256 0.000 1.127 371 T CA 0.800 62.751 62.100 -0.249 0.000 1.107 371 T CB 0.106 68.864 68.868 -0.183 0.000 0.910 371 T HN 0.355 nan 8.240 nan 0.000 0.513 372 K N 0.563 120.726 120.400 -0.395 0.000 2.067 372 K HA -0.002 4.320 4.320 0.003 0.000 0.203 372 K C 2.035 178.554 176.600 -0.136 0.000 1.048 372 K CA 0.926 57.066 56.287 -0.246 0.000 0.954 372 K CB 0.150 32.438 32.500 -0.352 0.000 0.737 372 K HN 0.196 nan 8.250 nan 0.000 0.444 373 E N -0.413 119.697 120.200 -0.151 0.000 2.442 373 E HA 0.038 4.389 4.350 0.003 0.000 0.195 373 E C 0.585 177.132 176.600 -0.088 0.000 1.030 373 E CA 0.741 57.086 56.400 -0.091 0.000 0.869 373 E CB 0.614 30.274 29.700 -0.067 0.000 0.857 373 E HN 0.557 nan 8.360 nan 0.000 0.505 374 G N 2.085 110.819 108.800 -0.110 0.000 2.298 374 G HA2 -0.296 3.666 3.960 0.003 0.000 0.287 374 G HA3 -0.296 3.666 3.960 0.003 0.000 0.287 374 G C -0.111 174.739 174.900 -0.084 0.000 1.075 374 G CA 0.722 45.763 45.100 -0.099 0.000 0.960 374 G HN 0.176 nan 8.290 nan 0.000 0.502 375 K N -1.206 119.141 120.400 -0.088 0.000 2.508 375 K HA 0.594 4.916 4.320 0.003 0.000 0.260 375 K C -0.320 176.219 176.600 -0.102 0.000 0.949 375 K CA -1.256 54.983 56.287 -0.081 0.000 0.834 375 K CB 2.171 34.631 32.500 -0.066 0.000 1.365 375 K HN 0.187 nan 8.250 nan 0.000 0.437 376 L N 2.154 123.312 121.223 -0.109 0.000 2.453 376 L HA 0.047 4.389 4.340 0.003 0.000 0.272 376 L C 0.203 176.975 176.870 -0.163 0.000 1.182 376 L CA 0.625 55.377 54.840 -0.148 0.000 0.858 376 L CB 0.998 42.974 42.059 -0.139 0.000 1.120 376 L HN 0.604 nan 8.230 nan 0.000 0.474 377 V N 4.135 123.899 119.914 -0.251 0.000 3.151 377 V HA 0.589 4.711 4.120 0.003 0.000 0.241 377 V C 0.512 176.423 176.094 -0.306 0.000 1.173 377 V CA 0.674 62.795 62.300 -0.300 0.000 1.154 377 V CB 0.119 31.630 31.823 -0.521 0.000 0.898 377 V HN 0.964 nan 8.190 nan 0.000 0.473 378 A N -0.184 122.432 122.820 -0.340 0.000 2.597 378 A HA 0.781 5.103 4.320 0.003 0.000 0.292 378 A C -1.693 175.765 177.584 -0.209 0.000 1.057 378 A CA -0.342 51.555 52.037 -0.234 0.000 0.674 378 A CB 1.333 20.203 19.000 -0.217 0.000 1.278 378 A HN 0.107 nan 8.150 nan 0.000 0.416 379 I N 1.507 121.999 120.570 -0.130 0.000 2.500 379 I HA 0.441 4.612 4.170 0.003 0.000 0.286 379 I C -1.059 175.023 176.117 -0.058 0.000 1.063 379 I CA -0.416 60.818 61.300 -0.111 0.000 1.062 379 I CB 1.976 39.916 38.000 -0.100 0.000 1.223 379 I HN 0.528 nan 8.210 nan 0.000 0.435 380 E N 4.388 124.560 120.200 -0.047 0.000 2.272 380 E HA 0.272 4.623 4.350 0.003 0.000 0.269 380 E C -1.328 175.273 176.600 0.002 0.000 0.877 380 E CA -0.673 55.719 56.400 -0.014 0.000 0.755 380 E CB 2.971 32.670 29.700 -0.001 0.000 1.192 380 E HN 0.467 nan 8.360 nan 0.000 0.422 381 D N 1.373 121.780 120.400 0.012 0.000 2.351 381 D HA 0.019 4.661 4.640 0.003 0.000 0.251 381 D C 1.021 177.342 176.300 0.036 0.000 1.137 381 D CA 0.172 54.188 54.000 0.027 0.000 0.879 381 D CB 1.182 41.995 40.800 0.021 0.000 1.181 381 D HN 0.438 nan 8.370 nan 0.000 0.448 382 T N 0.785 115.383 114.554 0.074 0.000 3.023 382 T HA 0.125 4.477 4.350 0.003 0.000 0.266 382 T C 1.510 176.231 174.700 0.034 0.000 1.093 382 T CA 0.816 62.978 62.100 0.103 0.000 1.129 382 T CB 0.039 69.077 68.868 0.283 0.000 0.899 382 T HN 0.663 nan 8.240 nan 0.000 0.491 383 G N 0.363 109.164 108.800 0.002 0.000 2.176 383 G HA2 -0.037 3.925 3.960 0.003 0.000 0.253 383 G HA3 -0.037 3.925 3.960 0.003 0.000 0.253 383 G C 0.378 175.201 174.900 -0.128 0.000 0.979 383 G CA -0.051 45.020 45.100 -0.047 0.000 0.641 383 G HN 1.081 nan 8.290 nan 0.000 0.530 384 G N -1.251 107.421 108.800 -0.214 0.000 2.667 384 G HA2 0.613 4.574 3.960 0.003 0.000 0.310 384 G HA3 0.613 4.574 3.960 0.003 0.000 0.310 384 G C -0.624 174.156 174.900 -0.200 0.000 1.259 384 G CA -0.433 44.357 45.100 -0.516 0.000 1.019 384 G HN 0.210 nan 8.290 nan 0.000 0.496 385 Q N 0.741 120.450 119.800 -0.152 0.000 2.347 385 Q HA 0.397 4.738 4.340 0.003 0.000 0.262 385 Q C -0.510 175.581 176.000 0.152 0.000 0.980 385 Q CA -0.211 55.604 55.803 0.020 0.000 0.867 385 Q CB 1.176 29.903 28.738 -0.018 0.000 1.242 385 Q HN 0.711 nan 8.270 nan 0.000 0.453 386 T N 2.390 117.038 114.554 0.157 0.000 3.389 386 T HA -0.088 4.264 4.350 0.003 0.000 0.422 386 T C -2.460 172.307 174.700 0.111 0.000 0.767 386 T CA -0.277 61.889 62.100 0.111 0.000 2.199 386 T CB -1.125 67.767 68.868 0.039 0.000 1.700 386 T HN 0.442 nan 8.240 nan 0.000 0.698 387 P HA 0.102 nan 4.420 nan 0.000 0.267 387 P C -0.246 176.989 177.300 -0.108 0.000 1.205 387 P CA 0.317 63.244 63.100 -0.288 0.000 0.765 387 P CB 0.494 32.039 31.700 -0.258 0.000 0.828 388 H N 5.854 124.767 119.070 -0.262 0.000 2.761 388 H HA 0.217 4.775 4.556 0.003 0.000 0.263 388 H C -2.114 173.079 175.328 -0.224 0.000 1.292 388 H CA -1.981 53.937 56.048 -0.216 0.000 1.540 388 H CB 1.612 31.167 29.762 -0.344 0.000 1.569 388 H HN 0.199 nan 8.280 nan 0.000 0.510 389 P HA 0.050 nan 4.420 nan 0.000 0.224 389 P C 1.073 178.319 177.300 -0.090 0.000 1.157 389 P CA 1.568 64.561 63.100 -0.179 0.000 0.799 389 P CB 1.072 32.776 31.700 0.008 0.000 0.809 390 G N 1.562 110.255 108.800 -0.177 0.000 2.561 390 G HA2 -0.356 3.606 3.960 0.003 0.000 0.289 390 G HA3 -0.356 3.606 3.960 0.003 0.000 0.289 390 G C 0.969 175.942 174.900 0.122 0.000 1.169 390 G CA 0.477 45.682 45.100 0.174 0.000 0.980 390 G HN 0.285 nan 8.290 nan 0.000 0.550 391 R N 1.707 122.242 120.500 0.059 0.000 2.297 391 R HA 0.437 4.778 4.340 0.003 0.000 0.197 391 R C 1.481 177.815 176.300 0.056 0.000 0.943 391 R CA 1.161 57.180 56.100 -0.135 0.000 1.038 391 R CB -0.106 29.740 30.300 -0.757 0.000 0.957 391 R HN 2.025 nan 8.270 nan 0.000 0.484 392 G N 0.428 109.232 108.800 0.006 0.000 2.725 392 G HA2 -0.087 3.875 3.960 0.003 0.000 0.220 392 G HA3 -0.087 3.875 3.960 0.003 0.000 0.220 392 G C -1.010 173.778 174.900 -0.186 0.000 1.357 392 G CA -0.506 44.381 45.100 -0.354 0.000 0.866 392 G HN 0.372 nan 8.290 nan 0.000 0.548 393 A N 0.180 122.746 122.820 -0.422 0.000 2.385 393 A HA 0.720 5.042 4.320 0.003 0.000 0.290 393 A C -0.259 177.404 177.584 0.132 0.000 1.094 393 A CA -0.515 51.548 52.037 0.044 0.000 0.729 393 A CB 0.930 20.019 19.000 0.149 0.000 1.194 393 A HN 0.778 nan 8.150 nan 0.000 0.442 394 N N 1.997 120.866 118.700 0.282 0.000 2.455 394 N HA 0.750 5.492 4.740 0.003 0.000 0.280 394 N C -0.877 174.815 175.510 0.305 0.000 1.055 394 N CA 0.309 53.507 53.050 0.246 0.000 0.961 394 N CB 1.431 40.038 38.487 0.199 0.000 1.121 394 N HN 0.664 nan 8.380 nan 0.000 0.476 395 F N -2.066 117.942 119.950 0.098 0.000 2.741 395 F HA 0.506 5.036 4.527 0.004 0.000 0.313 395 F C -1.216 174.629 175.800 0.075 0.000 1.153 395 F CA -1.226 56.818 58.000 0.074 0.000 0.931 395 F CB 0.674 39.726 39.000 0.086 0.000 1.335 395 F HN -0.017 nan 8.300 nan 0.000 0.460 396 V N 2.597 122.666 119.914 0.259 0.000 2.320 396 V HA 0.188 4.310 4.120 0.003 0.000 0.265 396 V C 0.017 176.267 176.094 0.259 0.000 1.048 396 V CA -0.387 61.993 62.300 0.133 0.000 0.865 396 V CB 0.062 31.943 31.823 0.097 0.000 1.043 396 V HN 0.822 nan 8.190 nan 0.000 0.474 397 H N 8.059 127.172 119.070 0.073 0.000 2.803 397 H HA 0.156 4.714 4.556 0.004 0.000 0.330 397 H C -1.793 173.561 175.328 0.043 0.000 1.057 397 H CA -1.599 54.553 56.048 0.173 0.000 1.458 397 H CB 2.055 31.905 29.762 0.146 0.000 1.470 397 H HN 0.329 nan 8.280 nan 0.000 0.560 398 P HA -0.108 nan 4.420 nan 0.000 0.217 398 P C 0.935 178.248 177.300 0.021 0.000 1.148 398 P CA 1.506 64.574 63.100 -0.053 0.000 0.828 398 P CB 0.447 32.055 31.700 -0.154 0.000 0.783 399 T N -2.352 112.268 114.554 0.111 0.000 3.045 399 T HA 0.114 4.466 4.350 0.003 0.000 0.239 399 T C 1.109 175.788 174.700 -0.036 0.000 1.008 399 T CA 0.559 62.627 62.100 -0.054 0.000 1.143 399 T CB -0.478 68.192 68.868 -0.330 0.000 0.894 399 T HN -0.083 nan 8.240 nan 0.000 0.451 400 F N 1.779 121.789 119.950 0.100 0.000 2.512 400 F HA 0.404 4.932 4.527 0.003 0.000 0.296 400 F C 1.908 177.489 175.800 -0.365 0.000 1.110 400 F CA 0.151 58.040 58.000 -0.185 0.000 1.446 400 F CB -0.909 37.837 39.000 -0.423 0.000 1.092 400 F HN 0.372 nan 8.300 nan 0.000 0.554 401 G N -0.242 108.458 108.800 -0.167 0.000 2.545 401 G HA2 -0.187 3.774 3.960 0.003 0.000 0.216 401 G HA3 -0.187 3.774 3.960 0.003 0.000 0.216 401 G C -2.825 171.898 174.900 -0.295 0.000 1.314 401 G CA -1.233 43.559 45.100 -0.515 0.000 0.906 401 G HN -0.032 nan 8.290 nan 0.000 0.563 402 P HA 0.401 nan 4.420 nan 0.000 0.263 402 P C 0.219 177.368 177.300 -0.251 0.000 1.195 402 P CA 0.667 63.648 63.100 -0.199 0.000 0.762 402 P CB 0.886 32.508 31.700 -0.130 0.000 0.799 403 V N 1.219 120.960 119.914 -0.288 0.000 3.078 403 V HA 0.732 4.853 4.120 0.003 0.000 0.311 403 V C -1.664 174.338 176.094 -0.154 0.000 1.138 403 V CA -1.269 60.859 62.300 -0.287 0.000 1.007 403 V CB 2.464 34.045 31.823 -0.404 0.000 1.045 403 V HN 0.561 nan 8.190 nan 0.000 0.432 404 W N 2.228 123.405 121.300 -0.205 0.000 2.656 404 W HA 0.861 5.523 4.660 0.003 0.000 0.327 404 W C -0.352 176.152 176.519 -0.026 0.000 1.041 404 W CA -0.177 57.133 57.345 -0.059 0.000 1.229 404 W CB 1.822 31.298 29.460 0.027 0.000 1.397 404 W HN 1.046 nan 8.180 nan 0.000 0.479 405 A N 3.516 126.140 122.820 -0.327 0.000 2.356 405 A HA 0.812 5.133 4.320 0.003 0.000 0.323 405 A C -0.956 176.141 177.584 -0.811 0.000 1.119 405 A CA -0.553 51.291 52.037 -0.322 0.000 0.790 405 A CB 1.941 20.960 19.000 0.032 0.000 1.273 405 A HN 0.510 nan 8.150 nan 0.000 0.452 406 T N -0.075 114.185 114.554 -0.491 0.000 2.916 406 T HA 0.643 4.995 4.350 0.003 0.000 0.305 406 T C 0.002 174.533 174.700 -0.283 0.000 1.119 406 T CA 0.183 62.007 62.100 -0.459 0.000 1.008 406 T CB 1.103 69.742 68.868 -0.382 0.000 1.129 406 T HN 1.451 nan 8.240 nan 0.000 0.480 407 S N 2.621 118.180 115.700 -0.234 0.000 2.745 407 S HA 0.782 5.254 4.470 0.003 0.000 0.292 407 S C -0.909 173.532 174.600 -0.266 0.000 1.127 407 S CA -0.585 57.543 58.200 -0.120 0.000 1.007 407 S CB 0.762 63.947 63.200 -0.025 0.000 1.165 407 S HN 0.829 nan 8.310 nan 0.000 0.544 408 H N -0.867 118.167 119.070 -0.059 0.000 2.768 408 H HA 0.484 5.042 4.556 0.003 0.000 0.371 408 H C 0.403 175.692 175.328 -0.065 0.000 1.151 408 H CA -0.770 55.249 56.048 -0.048 0.000 1.165 408 H CB 1.431 31.166 29.762 -0.045 0.000 1.722 408 H HN 0.493 nan 8.280 nan 0.000 0.543 409 M N 0.738 120.355 119.600 0.029 0.000 2.334 409 M HA 0.056 4.538 4.480 0.003 0.000 0.266 409 M C 1.903 178.198 176.300 -0.007 0.000 1.082 409 M CA 1.432 56.704 55.300 -0.046 0.000 1.141 409 M CB 0.177 32.707 32.600 -0.117 0.000 1.380 409 M HN 0.854 nan 8.290 nan 0.000 0.440 410 G N 0.514 109.333 108.800 0.031 0.000 2.777 410 G HA2 -0.003 3.958 3.960 0.003 0.000 0.211 410 G HA3 -0.003 3.958 3.960 0.003 0.000 0.211 410 G C -0.104 174.792 174.900 -0.007 0.000 1.149 410 G CA 0.362 45.465 45.100 0.007 0.000 0.785 410 G HN 0.547 nan 8.290 nan 0.000 0.536 411 D N -1.750 118.649 120.400 -0.001 0.000 2.768 411 D HA 0.202 4.844 4.640 0.003 0.000 0.327 411 D C -0.281 176.014 176.300 -0.010 0.000 1.302 411 D CA -0.433 53.549 54.000 -0.030 0.000 0.897 411 D CB 0.147 40.898 40.800 -0.081 0.000 1.420 411 D HN -0.046 nan 8.370 nan 0.000 0.494 412 D N -1.052 119.340 120.400 -0.013 0.000 2.328 412 D HA 0.089 4.730 4.640 0.003 0.000 0.226 412 D C 0.075 176.381 176.300 0.011 0.000 1.066 412 D CA -0.170 53.837 54.000 0.011 0.000 0.861 412 D CB -0.474 40.346 40.800 0.034 0.000 0.912 412 D HN 0.384 nan 8.370 nan 0.000 0.521 413 S N -0.493 115.179 115.700 -0.047 0.000 2.584 413 S HA 0.479 4.951 4.470 0.003 0.000 0.273 413 S C -0.069 174.523 174.600 -0.015 0.000 1.311 413 S CA -0.823 57.319 58.200 -0.097 0.000 1.034 413 S CB 1.754 64.807 63.200 -0.245 0.000 0.939 413 S HN -0.021 nan 8.310 nan 0.000 0.513 414 V N 2.249 122.013 119.914 -0.250 0.000 2.448 414 V HA 0.756 4.878 4.120 0.003 0.000 0.295 414 V C 0.328 176.129 176.094 -0.487 0.000 1.025 414 V CA -0.502 61.569 62.300 -0.381 0.000 0.859 414 V CB 1.006 32.400 31.823 -0.716 0.000 0.988 414 V HN 1.206 nan 8.190 nan 0.000 0.431 415 A N 6.070 128.779 122.820 -0.185 0.000 2.337 415 A HA 0.937 5.259 4.320 0.003 0.000 0.329 415 A C -0.940 176.596 177.584 -0.079 0.000 1.146 415 A CA -0.604 51.367 52.037 -0.111 0.000 0.800 415 A CB 1.057 20.102 19.000 0.074 0.000 1.220 415 A HN 0.785 nan 8.150 nan 0.000 0.472 416 L N 2.500 123.691 121.223 -0.053 0.000 2.341 416 L HA 0.612 4.954 4.340 0.003 0.000 0.278 416 L C -0.595 176.245 176.870 -0.050 0.000 1.005 416 L CA -0.385 54.443 54.840 -0.020 0.000 0.818 416 L CB 1.706 43.766 42.059 0.002 0.000 1.259 416 L HN 0.714 nan 8.230 nan 0.000 0.418 417 I N 1.233 121.815 120.570 0.020 0.000 2.465 417 I HA 0.540 4.711 4.170 0.003 0.000 0.291 417 I C 0.520 176.562 176.117 -0.124 0.000 1.014 417 I CA -0.363 60.927 61.300 -0.017 0.000 1.093 417 I CB 1.851 39.921 38.000 0.117 0.000 1.267 417 I HN 0.666 nan 8.210 nan 0.000 0.431 418 G N 3.221 111.859 108.800 -0.270 0.000 2.398 418 G HA2 0.304 4.266 3.960 0.003 0.000 0.246 418 G HA3 0.304 4.266 3.960 0.003 0.000 0.246 418 G C 0.474 174.989 174.900 -0.643 0.000 1.289 418 G CA 0.208 45.063 45.100 -0.407 0.000 0.869 418 G HN 0.738 nan 8.290 nan 0.000 0.543 419 T N -1.394 112.792 114.554 -0.614 0.000 3.288 419 T HA 0.231 4.582 4.350 0.003 0.000 0.293 419 T C -0.146 174.152 174.700 -0.670 0.000 1.008 419 T CA -0.346 61.272 62.100 -0.805 0.000 0.929 419 T CB 0.574 69.315 68.868 -0.212 0.000 1.152 419 T HN 0.375 nan 8.240 nan 0.000 0.517 420 D N 1.815 121.857 120.400 -0.596 0.000 2.400 420 D HA 0.375 5.017 4.640 0.003 0.000 0.272 420 D C -1.912 174.226 176.300 -0.270 0.000 1.220 420 D CA -2.401 51.433 54.000 -0.277 0.000 0.897 420 D CB 1.853 42.624 40.800 -0.048 0.000 1.134 420 D HN -0.032 nan 8.370 nan 0.000 0.507 421 P HA -0.110 nan 4.420 nan 0.000 0.217 421 P C 1.158 178.419 177.300 -0.065 0.000 1.150 421 P CA 0.866 63.849 63.100 -0.196 0.000 0.832 421 P CB 0.639 32.304 31.700 -0.059 0.000 0.787 422 E N -0.543 119.649 120.200 -0.013 0.000 2.033 422 E HA -0.023 4.329 4.350 0.003 0.000 0.189 422 E C 2.262 178.843 176.600 -0.031 0.000 0.979 422 E CA 1.603 58.006 56.400 0.004 0.000 0.802 422 E CB -1.045 28.679 29.700 0.041 0.000 0.763 422 E HN 0.256 nan 8.360 nan 0.000 0.449 423 G N -0.445 108.337 108.800 -0.029 0.000 2.539 423 G HA2 -0.091 3.870 3.960 0.003 0.000 0.215 423 G HA3 -0.091 3.870 3.960 0.003 0.000 0.215 423 G C 0.240 174.941 174.900 -0.332 0.000 1.141 423 G CA 0.112 45.136 45.100 -0.127 0.000 0.806 423 G HN 0.208 nan 8.290 nan 0.000 0.533 424 H N -0.043 118.972 119.070 -0.092 0.000 2.439 424 H HA 0.258 4.816 4.556 0.003 0.000 0.228 424 H C -1.655 173.583 175.328 -0.150 0.000 1.423 424 H CA -1.343 54.644 56.048 -0.101 0.000 1.386 424 H CB 1.812 31.511 29.762 -0.105 0.000 1.641 424 H HN 0.100 nan 8.280 nan 0.000 0.508 425 P HA -0.168 nan 4.420 nan 0.000 0.216 425 P C 0.614 177.862 177.300 -0.087 0.000 1.150 425 P CA 1.196 64.245 63.100 -0.085 0.000 0.837 425 P CB 0.659 32.326 31.700 -0.055 0.000 0.786 426 D N -0.736 119.632 120.400 -0.054 0.000 2.269 426 D HA -0.069 4.573 4.640 0.003 0.000 0.208 426 D C 1.364 177.614 176.300 -0.083 0.000 0.963 426 D CA 0.767 54.738 54.000 -0.050 0.000 0.864 426 D CB -0.438 40.351 40.800 -0.019 0.000 0.936 426 D HN 0.176 nan 8.370 nan 0.000 0.505 427 N N 0.165 118.799 118.700 -0.109 0.000 2.282 427 N HA 0.103 4.845 4.740 0.003 0.000 0.185 427 N C 0.241 175.563 175.510 -0.313 0.000 1.099 427 N CA -0.022 52.914 53.050 -0.191 0.000 0.878 427 N CB 0.282 38.670 38.487 -0.165 0.000 0.993 427 N HN -0.014 nan 8.380 nan 0.000 0.481 428 A N 0.303 122.888 122.820 -0.391 0.000 2.524 428 A HA 0.148 4.470 4.320 0.003 0.000 0.250 428 A C -0.096 177.111 177.584 -0.628 0.000 1.078 428 A CA -0.099 51.465 52.037 -0.789 0.000 0.761 428 A CB -0.723 17.727 19.000 -0.917 0.000 1.012 428 A HN 0.517 nan 8.150 nan 0.000 0.500 429 W N 0.268 121.451 121.300 -0.195 0.000 4.141 429 W HA -0.223 4.439 4.660 0.003 0.000 0.336 429 W C 0.316 176.746 176.519 -0.149 0.000 1.258 429 W CA 0.822 58.055 57.345 -0.187 0.000 0.747 429 W CB -1.620 27.722 29.460 -0.196 0.000 2.338 429 W HN 0.669 nan 8.180 nan 0.000 1.410 430 K N 0.650 121.016 120.400 -0.056 0.000 2.207 430 K HA 0.457 4.779 4.320 0.003 0.000 0.255 430 K C 0.327 176.855 176.600 -0.120 0.000 0.941 430 K CA -1.288 54.952 56.287 -0.078 0.000 0.825 430 K CB 1.623 34.049 32.500 -0.123 0.000 1.119 430 K HN -0.243 nan 8.250 nan 0.000 0.430 431 I N 4.768 125.284 120.570 -0.090 0.000 2.494 431 I HA -0.032 4.139 4.170 0.003 0.000 0.289 431 I C 1.142 177.144 176.117 -0.192 0.000 1.106 431 I CA 0.476 61.714 61.300 -0.103 0.000 1.369 431 I CB -0.232 37.739 38.000 -0.047 0.000 1.410 431 I HN 0.631 nan 8.210 nan 0.000 0.523 432 L N 3.893 124.920 121.223 -0.327 0.000 2.416 432 L HA 0.179 4.521 4.340 0.003 0.000 0.216 432 L C 0.406 177.028 176.870 -0.413 0.000 1.098 432 L CA 0.677 55.148 54.840 -0.615 0.000 0.840 432 L CB -0.008 41.285 42.059 -1.276 0.000 0.981 432 L HN 0.574 nan 8.230 nan 0.000 0.462 433 D N -1.696 118.606 120.400 -0.162 0.000 2.648 433 D HA 0.318 4.960 4.640 0.003 0.000 0.244 433 D C -1.554 174.764 176.300 0.031 0.000 1.244 433 D CA -0.170 53.875 54.000 0.075 0.000 0.772 433 D CB 2.220 43.228 40.800 0.346 0.000 1.379 433 D HN -0.260 nan 8.370 nan 0.000 0.428 434 S N 1.327 117.071 115.700 0.073 0.000 2.668 434 S HA 0.738 5.210 4.470 0.003 0.000 0.277 434 S C -1.674 172.956 174.600 0.049 0.000 1.170 434 S CA -0.684 57.466 58.200 -0.084 0.000 0.994 434 S CB -0.094 63.071 63.200 -0.058 0.000 1.051 434 S HN 0.334 nan 8.310 nan 0.000 0.484 435 F N 2.454 122.420 119.950 0.028 0.000 2.626 435 F HA 0.853 5.382 4.527 0.003 0.000 0.311 435 F C -3.003 172.846 175.800 0.080 0.000 1.088 435 F CA -2.469 55.567 58.000 0.061 0.000 0.949 435 F CB 0.745 39.789 39.000 0.072 0.000 1.322 435 F HN 0.249 nan 8.300 nan 0.000 0.461 436 P HA 0.456 nan 4.420 nan 0.000 0.278 436 P C -0.885 176.682 177.300 0.445 0.000 1.238 436 P CA 0.068 63.348 63.100 0.301 0.000 0.794 436 P CB 1.773 33.635 31.700 0.271 0.000 0.955 437 A N 2.798 125.734 122.820 0.193 0.000 3.944 437 A HA 0.410 4.732 4.320 0.003 0.000 0.151 437 A C 1.672 179.058 177.584 -0.330 0.000 1.301 437 A CA -0.440 51.504 52.037 -0.155 0.000 1.020 437 A CB -0.682 18.307 19.000 -0.018 0.000 1.627 437 A HN 0.457 nan 8.150 nan 0.000 0.661 438 L N -0.626 120.368 121.223 -0.382 0.000 2.056 438 L HA 0.215 4.557 4.340 0.003 0.000 0.207 438 L C 1.284 178.150 176.870 -0.008 0.000 1.078 438 L CA 1.381 56.135 54.840 -0.143 0.000 0.749 438 L CB -0.307 41.672 42.059 -0.133 0.000 0.901 438 L HN 0.930 nan 8.230 nan 0.000 0.433 439 G N -2.384 106.405 108.800 -0.018 0.000 2.313 439 G HA2 0.345 4.307 3.960 0.003 0.000 0.296 439 G HA3 0.345 4.307 3.960 0.003 0.000 0.296 439 G C -0.735 174.163 174.900 -0.005 0.000 1.356 439 G CA -0.445 44.657 45.100 0.004 0.000 0.833 439 G HN 0.171 nan 8.290 nan 0.000 0.552 440 G N -1.686 107.112 108.800 -0.005 0.000 2.667 440 G HA2 0.548 4.510 3.960 0.003 0.000 0.250 440 G HA3 0.548 4.510 3.960 0.003 0.000 0.250 440 G C 1.325 176.215 174.900 -0.018 0.000 1.212 440 G CA 1.303 46.398 45.100 -0.008 0.000 0.874 440 G HN 2.390 nan 8.290 nan 0.000 0.561 441 G N -1.564 107.220 108.800 -0.027 0.000 2.132 441 G HA2 -0.164 3.798 3.960 0.003 0.000 0.234 441 G HA3 -0.164 3.798 3.960 0.003 0.000 0.234 441 G C 0.595 175.460 174.900 -0.057 0.000 0.989 441 G CA 0.712 45.785 45.100 -0.045 0.000 0.676 441 G HN 1.351 nan 8.290 nan 0.000 0.522 442 S N -0.850 114.819 115.700 -0.052 0.000 2.564 442 S HA 0.635 5.106 4.470 0.003 0.000 0.278 442 S C 1.559 176.058 174.600 -0.168 0.000 1.333 442 S CA 0.094 58.261 58.200 -0.055 0.000 1.048 442 S CB 0.840 64.032 63.200 -0.015 0.000 0.900 442 S HN 0.413 nan 8.310 nan 0.000 0.505 443 L N 2.665 123.766 121.223 -0.203 0.000 2.600 443 L HA 0.451 4.792 4.340 0.003 0.000 0.213 443 L C -0.748 175.754 176.870 -0.612 0.000 1.045 443 L CA 0.146 54.644 54.840 -0.569 0.000 0.863 443 L CB 0.240 41.874 42.059 -0.708 0.000 1.189 443 L HN 0.521 nan 8.230 nan 0.000 0.484 444 F N -0.082 119.952 119.950 0.139 0.000 2.556 444 F HA 0.514 5.043 4.527 0.004 0.000 0.314 444 F C -0.400 175.485 175.800 0.141 0.000 1.106 444 F CA -0.693 57.394 58.000 0.146 0.000 0.911 444 F CB 2.241 41.332 39.000 0.151 0.000 1.190 444 F HN -0.283 nan 8.300 nan 0.000 0.448 445 I N 2.947 123.686 120.570 0.281 0.000 2.530 445 I HA 0.655 4.826 4.170 0.003 0.000 0.297 445 I C -1.265 175.018 176.117 0.277 0.000 1.011 445 I CA -0.636 60.803 61.300 0.232 0.000 1.107 445 I CB 1.611 39.657 38.000 0.078 0.000 1.285 445 I HN 0.602 nan 8.210 nan 0.000 0.436 446 K N 3.729 124.353 120.400 0.374 0.000 2.546 446 K HA 0.672 4.994 4.320 0.003 0.000 0.264 446 K C -1.184 175.768 176.600 0.587 0.000 0.937 446 K CA -0.426 56.124 56.287 0.438 0.000 0.833 446 K CB 2.178 34.918 32.500 0.400 0.000 1.378 446 K HN 0.651 nan 8.250 nan 0.000 0.432 447 T N 0.566 115.429 114.554 0.515 0.000 2.711 447 T HA 0.452 4.803 4.350 0.003 0.000 0.302 447 T C -2.211 172.489 174.700 -0.000 0.000 1.373 447 T CA -0.490 61.848 62.100 0.398 0.000 1.000 447 T CB 0.754 69.783 68.868 0.268 0.000 1.483 447 T HN 0.578 nan 8.240 nan 0.000 0.499 448 H N 0.257 119.103 119.070 -0.373 0.000 3.046 448 H HA 0.355 4.915 4.556 0.006 0.000 0.363 448 H C -2.403 172.815 175.328 -0.184 0.000 1.203 448 H CA -1.504 54.260 56.048 -0.473 0.000 1.169 448 H CB 2.478 31.535 29.762 -1.175 0.000 1.851 448 H HN 0.319 nan 8.280 nan 0.000 0.546 449 P HA -0.124 nan 4.420 nan 0.000 0.217 449 P C 0.721 178.066 177.300 0.075 0.000 1.148 449 P CA 1.219 64.243 63.100 -0.127 0.000 0.828 449 P CB 0.406 31.983 31.700 -0.205 0.000 0.783 450 N N -1.644 117.248 118.700 0.319 0.000 2.398 450 N HA 0.018 4.760 4.740 0.003 0.000 0.188 450 N C 0.472 176.076 175.510 0.157 0.000 1.122 450 N CA 0.450 53.634 53.050 0.223 0.000 0.866 450 N CB -0.075 38.545 38.487 0.222 0.000 0.970 450 N HN 0.081 nan 8.380 nan 0.000 0.462 451 S N 0.303 116.090 115.700 0.147 0.000 2.565 451 S HA 0.187 4.659 4.470 0.003 0.000 0.290 451 S C 0.839 175.457 174.600 0.031 0.000 1.150 451 S CA -0.654 57.642 58.200 0.160 0.000 1.058 451 S CB 1.334 64.724 63.200 0.316 0.000 1.032 451 S HN 0.295 nan 8.310 nan 0.000 0.510 452 Q N 1.973 121.683 119.800 -0.150 0.000 2.280 452 Q HA 0.218 4.560 4.340 0.003 0.000 0.201 452 Q C -1.063 174.648 176.000 -0.481 0.000 0.890 452 Q CA -0.049 55.541 55.803 -0.355 0.000 0.947 452 Q CB -0.023 28.425 28.738 -0.482 0.000 1.081 452 Q HN 0.647 nan 8.270 nan 0.000 0.502 453 Y N 0.467 120.810 120.300 0.072 0.000 2.509 453 Y HA 0.540 5.090 4.550 0.000 0.000 0.341 453 Y C -0.820 175.083 175.900 0.005 0.000 1.038 453 Y CA -1.751 56.332 58.100 -0.029 0.000 1.089 453 Y CB 1.791 40.155 38.460 -0.160 0.000 1.241 453 Y HN 0.051 nan 8.280 nan 0.000 0.468 454 L N 3.272 124.562 121.223 0.111 0.000 2.342 454 L HA 0.524 4.866 4.340 0.003 0.000 0.276 454 L C -1.914 175.094 176.870 0.229 0.000 0.997 454 L CA -0.796 54.151 54.840 0.177 0.000 0.838 454 L CB 0.158 42.241 42.059 0.039 0.000 1.224 454 L HN 0.450 nan 8.230 nan 0.000 0.416 455 Y N 4.055 124.572 120.300 0.362 0.000 2.323 455 Y HA 0.666 5.217 4.550 0.001 0.000 0.331 455 Y C -0.091 175.991 175.900 0.302 0.000 1.092 455 Y CA -0.724 57.578 58.100 0.338 0.000 1.150 455 Y CB 1.746 40.472 38.460 0.445 0.000 1.200 455 Y HN 0.267 nan 8.280 nan 0.000 0.472 456 V N 3.677 123.799 119.914 0.346 0.000 2.482 456 V HA 0.255 4.376 4.120 0.003 0.000 0.295 456 V C -0.707 175.473 176.094 0.142 0.000 1.026 456 V CA -1.089 61.356 62.300 0.242 0.000 0.856 456 V CB 1.407 33.355 31.823 0.210 0.000 1.001 456 V HN 0.815 nan 8.190 nan 0.000 0.424 457 D N 3.939 124.445 120.400 0.177 0.000 2.451 457 D HA 0.698 5.340 4.640 0.003 0.000 0.259 457 D C 0.264 176.595 176.300 0.051 0.000 1.201 457 D CA -0.479 53.586 54.000 0.109 0.000 1.028 457 D CB 1.777 42.704 40.800 0.212 0.000 1.095 457 D HN 0.700 nan 8.370 nan 0.000 0.539 458 A N -0.454 122.383 122.820 0.027 0.000 2.897 458 A HA 0.307 4.628 4.320 0.003 0.000 0.230 458 A C 1.071 178.665 177.584 0.016 0.000 0.896 458 A CA -0.413 51.626 52.037 0.002 0.000 1.114 458 A CB -0.617 18.367 19.000 -0.027 0.000 1.230 458 A HN 0.462 nan 8.150 nan 0.000 0.481 459 T N 0.786 115.376 114.554 0.061 0.000 2.649 459 T HA -0.208 4.143 4.350 0.003 0.000 0.268 459 T C 1.453 176.187 174.700 0.057 0.000 1.036 459 T CA 2.010 64.172 62.100 0.104 0.000 1.157 459 T CB -0.317 68.674 68.868 0.205 0.000 0.861 459 T HN 0.484 nan 8.240 nan 0.000 0.445 460 L N 0.752 121.988 121.223 0.021 0.000 2.611 460 L HA 0.197 4.539 4.340 0.003 0.000 0.229 460 L C 1.085 177.940 176.870 -0.025 0.000 1.137 460 L CA -0.353 54.483 54.840 -0.005 0.000 0.901 460 L CB -0.469 41.581 42.059 -0.015 0.000 1.098 460 L HN 0.244 nan 8.230 nan 0.000 0.456 461 N N 2.379 121.066 118.700 -0.022 0.000 2.454 461 N HA 0.003 4.745 4.740 0.003 0.000 0.254 461 N C -1.546 173.944 175.510 -0.035 0.000 1.228 461 N CA -0.796 52.238 53.050 -0.027 0.000 0.900 461 N CB 1.491 39.964 38.487 -0.024 0.000 1.089 461 N HN -0.043 nan 8.380 nan 0.000 0.449 462 P HA -0.011 nan 4.420 nan 0.000 0.237 462 P C -0.198 177.080 177.300 -0.038 0.000 1.178 462 P CA 0.773 63.849 63.100 -0.040 0.000 0.766 462 P CB 0.308 31.986 31.700 -0.037 0.000 0.876 463 E N -0.058 120.122 120.200 -0.033 0.000 2.115 463 E HA 0.411 4.763 4.350 0.003 0.000 0.282 463 E C 1.111 177.688 176.600 -0.038 0.000 0.987 463 E CA -0.453 55.928 56.400 -0.032 0.000 0.797 463 E CB 1.046 30.730 29.700 -0.026 0.000 1.086 463 E HN -0.111 nan 8.360 nan 0.000 0.397 464 A N 4.409 127.204 122.820 -0.041 0.000 1.903 464 A HA -0.281 4.040 4.320 0.003 0.000 0.219 464 A C 1.926 179.481 177.584 -0.049 0.000 1.191 464 A CA 2.078 54.088 52.037 -0.046 0.000 0.638 464 A CB -0.432 18.541 19.000 -0.044 0.000 0.823 464 A HN 0.775 nan 8.150 nan 0.000 0.451 465 E N -0.070 120.101 120.200 -0.048 0.000 2.077 465 E HA -0.137 4.215 4.350 0.003 0.000 0.193 465 E C 1.768 178.329 176.600 -0.064 0.000 0.989 465 E CA 1.450 57.815 56.400 -0.058 0.000 0.800 465 E CB -0.300 29.370 29.700 -0.050 0.000 0.746 465 E HN 0.677 nan 8.360 nan 0.000 0.452 466 I N 0.237 120.778 120.570 -0.049 0.000 2.202 466 I HA -0.248 3.924 4.170 0.003 0.000 0.242 466 I C 2.312 178.397 176.117 -0.053 0.000 1.091 466 I CA 1.330 62.602 61.300 -0.047 0.000 1.368 466 I CB -0.431 37.552 38.000 -0.029 0.000 1.058 466 I HN 0.173 nan 8.210 nan 0.000 0.410 467 S N 0.594 116.268 115.700 -0.044 0.000 2.447 467 S HA -0.056 4.416 4.470 0.003 0.000 0.233 467 S C 1.815 176.392 174.600 -0.037 0.000 1.006 467 S CA 0.914 59.095 58.200 -0.031 0.000 0.957 467 S CB -0.670 62.515 63.200 -0.026 0.000 0.773 467 S HN 0.479 nan 8.310 nan 0.000 0.507 468 G N 0.107 108.869 108.800 -0.064 0.000 3.284 468 G HA2 0.502 4.463 3.960 0.003 0.000 0.236 468 G HA3 0.502 4.463 3.960 0.003 0.000 0.236 468 G C -0.030 174.779 174.900 -0.151 0.000 1.158 468 G CA -0.288 44.761 45.100 -0.085 0.000 0.774 468 G HN 0.469 nan 8.290 nan 0.000 0.545 469 S N -1.303 114.301 115.700 -0.160 0.000 2.667 469 S HA 0.729 5.201 4.470 0.003 0.000 0.292 469 S C -0.786 173.671 174.600 -0.238 0.000 1.126 469 S CA -0.581 57.479 58.200 -0.233 0.000 0.881 469 S CB 2.292 65.376 63.200 -0.194 0.000 1.132 469 S HN 0.615 nan 8.310 nan 0.000 0.492 470 V N -1.204 118.532 119.914 -0.296 0.000 2.789 470 V HA 0.991 5.112 4.120 0.003 0.000 0.311 470 V C -0.372 175.606 176.094 -0.194 0.000 1.073 470 V CA -1.121 61.025 62.300 -0.258 0.000 0.921 470 V CB 1.047 32.611 31.823 -0.431 0.000 1.009 470 V HN 1.060 nan 8.190 nan 0.000 0.426 471 A N 3.685 126.388 122.820 -0.195 0.000 2.309 471 A HA 0.834 5.155 4.320 0.003 0.000 0.298 471 A C -0.351 177.083 177.584 -0.249 0.000 1.165 471 A CA -0.548 51.289 52.037 -0.333 0.000 0.821 471 A CB 1.099 19.614 19.000 -0.807 0.000 1.102 471 A HN 1.565 nan 8.150 nan 0.000 0.500 472 V N 2.889 122.621 119.914 -0.304 0.000 2.443 472 V HA 0.403 4.525 4.120 0.003 0.000 0.293 472 V C -1.053 174.868 176.094 -0.288 0.000 1.021 472 V CA -0.281 61.827 62.300 -0.321 0.000 0.848 472 V CB 0.709 32.258 31.823 -0.457 0.000 0.998 472 V HN 0.712 nan 8.190 nan 0.000 0.424 473 F N 1.939 121.901 119.950 0.019 0.000 2.399 473 F HA 0.457 4.986 4.527 0.003 0.000 0.334 473 F C 0.604 176.473 175.800 0.114 0.000 1.097 473 F CA -0.577 57.469 58.000 0.076 0.000 1.076 473 F CB 1.099 40.133 39.000 0.057 0.000 1.162 473 F HN 0.420 nan 8.300 nan 0.000 0.495 474 D N 3.290 123.854 120.400 0.274 0.000 2.393 474 D HA 0.199 4.841 4.640 0.003 0.000 0.232 474 D C 1.131 177.420 176.300 -0.018 0.000 1.192 474 D CA 0.182 54.273 54.000 0.152 0.000 0.882 474 D CB 0.484 41.370 40.800 0.143 0.000 1.038 474 D HN 0.495 nan 8.370 nan 0.000 0.499 475 I N 3.223 123.713 120.570 -0.133 0.000 2.264 475 I HA -0.280 3.892 4.170 0.003 0.000 0.248 475 I C 2.274 178.291 176.117 -0.167 0.000 1.111 475 I CA 0.941 62.115 61.300 -0.210 0.000 1.382 475 I CB 0.005 37.815 38.000 -0.317 0.000 1.060 475 I HN 0.342 nan 8.210 nan 0.000 0.418 476 K N 0.753 121.062 120.400 -0.151 0.000 2.152 476 K HA -0.130 4.192 4.320 0.003 0.000 0.206 476 K C 2.027 178.562 176.600 -0.108 0.000 1.048 476 K CA 1.483 57.698 56.287 -0.119 0.000 0.933 476 K CB -0.196 32.239 32.500 -0.109 0.000 0.721 476 K HN 0.343 nan 8.250 nan 0.000 0.447 477 A N 0.735 123.500 122.820 -0.092 0.000 2.208 477 A HA 0.081 4.403 4.320 0.003 0.000 0.209 477 A C 0.840 178.362 177.584 -0.104 0.000 1.161 477 A CA 0.057 52.050 52.037 -0.073 0.000 0.782 477 A CB -0.207 18.773 19.000 -0.033 0.000 0.816 477 A HN 0.151 nan 8.150 nan 0.000 0.477 478 M N 0.772 120.271 119.600 -0.169 0.000 2.238 478 M HA 0.094 4.576 4.480 0.003 0.000 0.350 478 M C 1.406 177.559 176.300 -0.245 0.000 1.321 478 M CA 0.651 55.815 55.300 -0.227 0.000 1.097 478 M CB 0.878 33.261 32.600 -0.363 0.000 1.713 478 M HN 0.431 nan 8.290 nan 0.000 0.455 479 T N -2.272 112.217 114.554 -0.109 0.000 2.978 479 T HA 0.270 4.621 4.350 0.003 0.000 0.248 479 T C 1.263 175.928 174.700 -0.058 0.000 1.018 479 T CA 0.400 62.453 62.100 -0.078 0.000 1.026 479 T CB 0.220 69.057 68.868 -0.051 0.000 1.032 479 T HN 0.974 nan 8.240 nan 0.000 0.485 480 G N 3.299 112.117 108.800 0.030 0.000 2.221 480 G HA2 -0.251 3.711 3.960 0.003 0.000 0.265 480 G HA3 -0.251 3.711 3.960 0.003 0.000 0.265 480 G C 0.293 175.229 174.900 0.061 0.000 1.041 480 G CA 0.484 45.575 45.100 -0.016 0.000 0.807 480 G HN 0.777 nan 8.290 nan 0.000 0.502 481 D N -0.930 119.502 120.400 0.054 0.000 2.340 481 D HA 0.360 5.002 4.640 0.003 0.000 0.220 481 D C 1.839 178.190 176.300 0.085 0.000 1.039 481 D CA 0.690 54.724 54.000 0.057 0.000 0.866 481 D CB -0.409 40.407 40.800 0.026 0.000 0.913 481 D HN 1.546 nan 8.370 nan 0.000 0.523 482 G N 0.017 108.891 108.800 0.122 0.000 2.213 482 G HA2 -0.277 3.685 3.960 0.003 0.000 0.236 482 G HA3 -0.277 3.685 3.960 0.003 0.000 0.236 482 G C 0.480 175.443 174.900 0.106 0.000 0.991 482 G CA 0.331 45.504 45.100 0.121 0.000 0.629 482 G HN 0.824 nan 8.290 nan 0.000 0.517 483 S N 0.241 115.990 115.700 0.081 0.000 2.624 483 S HA 0.555 5.027 4.470 0.003 0.000 0.263 483 S C -0.446 174.202 174.600 0.079 0.000 1.287 483 S CA -0.129 58.112 58.200 0.067 0.000 0.990 483 S CB 1.521 64.745 63.200 0.039 0.000 0.950 483 S HN 0.125 nan 8.310 nan 0.000 0.561 484 D N 2.662 123.113 120.400 0.085 0.000 2.347 484 D HA 0.407 5.048 4.640 0.003 0.000 0.235 484 D C -2.283 174.048 176.300 0.052 0.000 1.149 484 D CA -1.257 52.812 54.000 0.116 0.000 0.850 484 D CB 0.681 41.589 40.800 0.181 0.000 1.061 484 D HN 0.379 nan 8.370 nan 0.000 0.487 485 P HA 0.011 nan 4.420 nan 0.000 0.265 485 P C 0.056 177.466 177.300 0.184 0.000 1.193 485 P CA 0.066 63.141 63.100 -0.042 0.000 0.765 485 P CB 0.780 32.297 31.700 -0.305 0.000 0.823 486 E N 1.779 122.027 120.200 0.081 0.000 2.392 486 E HA 0.348 4.700 4.350 0.003 0.000 0.259 486 E C -0.272 176.312 176.600 -0.027 0.000 1.108 486 E CA -0.076 56.304 56.400 -0.033 0.000 0.916 486 E CB 0.210 29.850 29.700 -0.101 0.000 0.989 486 E HN 0.436 nan 8.360 nan 0.000 0.432 487 F N -1.664 118.126 119.950 -0.265 0.000 2.599 487 F HA 0.542 5.070 4.527 0.002 0.000 0.311 487 F C -0.604 174.999 175.800 -0.329 0.000 1.076 487 F CA -1.390 56.288 58.000 -0.536 0.000 0.937 487 F CB 1.005 39.311 39.000 -1.156 0.000 1.282 487 F HN -0.020 nan 8.300 nan 0.000 0.460 488 K N 1.447 121.783 120.400 -0.107 0.000 2.143 488 K HA 0.454 4.776 4.320 0.003 0.000 0.272 488 K C -0.814 175.779 176.600 -0.013 0.000 1.001 488 K CA -0.667 55.556 56.287 -0.107 0.000 0.915 488 K CB 1.773 34.194 32.500 -0.131 0.000 1.047 488 K HN 0.772 nan 8.250 nan 0.000 0.458 489 T N 3.756 118.287 114.554 -0.037 0.000 2.743 489 T HA 0.311 4.662 4.350 0.003 0.000 0.292 489 T C 0.108 174.699 174.700 -0.183 0.000 0.972 489 T CA -0.605 61.466 62.100 -0.049 0.000 0.967 489 T CB 0.237 69.098 68.868 -0.011 0.000 0.926 489 T HN 0.247 nan 8.240 nan 0.000 0.459 490 L N 6.442 127.501 121.223 -0.274 0.000 2.265 490 L HA 0.355 4.697 4.340 0.003 0.000 0.288 490 L C -1.788 174.672 176.870 -0.684 0.000 1.058 490 L CA -2.207 52.319 54.840 -0.523 0.000 0.809 490 L CB 1.001 42.778 42.059 -0.471 0.000 1.179 490 L HN 0.344 nan 8.230 nan 0.000 0.429 491 P HA 0.097 nan 4.420 nan 0.000 0.225 491 P C 0.986 177.746 177.300 -0.900 0.000 1.813 491 P CA -0.323 62.331 63.100 -0.744 0.000 1.013 491 P CB 0.246 31.586 31.700 -0.600 0.000 1.961 492 I N 1.426 121.589 120.570 -0.678 0.000 2.151 492 I HA -0.255 3.917 4.170 0.003 0.000 0.243 492 I C 2.322 178.338 176.117 -0.168 0.000 1.080 492 I CA 1.721 62.780 61.300 -0.402 0.000 1.339 492 I CB -1.936 35.855 38.000 -0.348 0.000 1.039 492 I HN 0.155 nan 8.210 nan 0.000 0.409 493 A N 0.180 122.906 122.820 -0.156 0.000 1.902 493 A HA -0.236 4.085 4.320 0.003 0.000 0.217 493 A C 2.387 179.945 177.584 -0.043 0.000 1.181 493 A CA 1.730 53.727 52.037 -0.065 0.000 0.623 493 A CB -0.696 18.268 19.000 -0.060 0.000 0.818 493 A HN 0.529 nan 8.150 nan 0.000 0.443 494 E N -1.112 119.030 120.200 -0.096 0.000 2.058 494 E HA -0.235 4.116 4.350 0.003 0.000 0.194 494 E C 1.736 178.398 176.600 0.104 0.000 0.997 494 E CA 1.426 57.807 56.400 -0.033 0.000 0.801 494 E CB -0.222 29.425 29.700 -0.090 0.000 0.746 494 E HN 0.761 nan 8.360 nan 0.000 0.450 495 W N 0.332 121.592 121.300 -0.068 0.000 2.342 495 W HA -0.070 4.596 4.660 0.011 0.000 0.297 495 W C 2.368 178.832 176.519 -0.092 0.000 1.213 495 W CA 1.074 58.370 57.345 -0.080 0.000 1.251 495 W CB -1.065 28.343 29.460 -0.087 0.000 1.136 495 W HN 0.214 nan 8.180 nan 0.000 0.526 496 A N -0.231 122.673 122.820 0.140 0.000 2.119 496 A HA 0.272 4.594 4.320 0.003 0.000 0.217 496 A C 1.757 179.348 177.584 0.012 0.000 1.153 496 A CA 1.349 53.410 52.037 0.040 0.000 0.692 496 A CB -1.016 18.000 19.000 0.027 0.000 0.799 496 A HN 0.602 nan 8.150 nan 0.000 0.458 497 G N -0.433 108.384 108.800 0.027 0.000 2.359 497 G HA2 -0.212 3.750 3.960 0.003 0.000 0.298 497 G HA3 -0.212 3.750 3.960 0.003 0.000 0.298 497 G C -0.197 174.702 174.900 -0.001 0.000 1.030 497 G CA 0.422 45.528 45.100 0.009 0.000 1.149 497 G HN 0.543 nan 8.290 nan 0.000 0.512 498 I N 0.766 121.336 120.570 0.001 0.000 2.355 498 I HA 0.237 4.408 4.170 0.003 0.000 0.288 498 I C 1.614 177.728 176.117 -0.004 0.000 0.999 498 I CA -0.667 60.633 61.300 -0.001 0.000 1.163 498 I CB 1.450 39.453 38.000 0.005 0.000 1.316 498 I HN 0.164 nan 8.210 nan 0.000 0.454 499 T N 3.893 118.444 114.554 -0.005 0.000 2.732 499 T HA -0.104 4.247 4.350 0.003 0.000 0.261 499 T C 0.740 175.435 174.700 -0.009 0.000 1.040 499 T CA 0.957 63.052 62.100 -0.007 0.000 1.145 499 T CB -0.123 68.742 68.868 -0.006 0.000 0.866 499 T HN 0.723 nan 8.240 nan 0.000 0.427 500 E N 1.197 121.394 120.200 -0.006 0.000 2.354 500 E HA 0.446 4.798 4.350 0.003 0.000 0.269 500 E C 0.810 177.402 176.600 -0.013 0.000 1.036 500 E CA -0.284 56.111 56.400 -0.008 0.000 0.876 500 E CB 0.584 30.283 29.700 -0.003 0.000 1.009 500 E HN 0.360 nan 8.360 nan 0.000 0.416 501 G N 2.584 111.372 108.800 -0.019 0.000 2.692 501 G HA2 -0.297 3.665 3.960 0.003 0.000 0.248 501 G HA3 -0.297 3.665 3.960 0.003 0.000 0.248 501 G C -0.655 174.224 174.900 -0.035 0.000 1.340 501 G CA 0.130 45.212 45.100 -0.030 0.000 0.896 501 G HN 0.598 nan 8.290 nan 0.000 0.570 502 Q N 1.134 120.904 119.800 -0.050 0.000 2.907 502 Q HA 0.428 4.770 4.340 0.003 0.000 0.262 502 Q C -2.134 173.827 176.000 -0.065 0.000 0.997 502 Q CA -1.205 54.566 55.803 -0.054 0.000 0.797 502 Q CB 1.514 30.216 28.738 -0.059 0.000 1.228 502 Q HN 0.649 nan 8.270 nan 0.000 0.466 503 P HA 0.028 nan 4.420 nan 0.000 0.267 503 P C -0.533 176.757 177.300 -0.016 0.000 1.200 503 P CA -0.062 63.020 63.100 -0.030 0.000 0.772 503 P CB 0.952 32.661 31.700 0.015 0.000 0.855 504 R N 1.062 121.569 120.500 0.011 0.000 2.393 504 R HA 0.482 4.824 4.340 0.003 0.000 0.310 504 R C -0.552 175.862 176.300 0.190 0.000 0.968 504 R CA -1.072 55.069 56.100 0.070 0.000 0.867 504 R CB 1.491 31.810 30.300 0.031 0.000 1.124 504 R HN 0.246 nan 8.270 nan 0.000 0.450 505 V N 3.936 123.928 119.914 0.131 0.000 2.498 505 V HA 0.322 4.444 4.120 0.003 0.000 0.279 505 V C -0.228 176.007 176.094 0.235 0.000 1.048 505 V CA -0.314 62.073 62.300 0.146 0.000 0.967 505 V CB 1.515 33.337 31.823 -0.001 0.000 0.988 505 V HN 0.473 nan 8.190 nan 0.000 0.473 506 V N 5.516 125.613 119.914 0.305 0.000 2.808 506 V HA 0.535 4.657 4.120 0.003 0.000 0.308 506 V C -0.497 175.764 176.094 0.279 0.000 1.099 506 V CA -0.325 62.183 62.300 0.347 0.000 0.920 506 V CB 1.718 33.765 31.823 0.374 0.000 1.014 506 V HN 1.062 nan 8.190 nan 0.000 0.425 507 Q N 3.328 123.308 119.800 0.300 0.000 2.541 507 Q HA -0.129 4.213 4.340 0.003 0.000 0.257 507 Q C -0.053 175.866 176.000 -0.136 0.000 1.359 507 Q CA 0.768 56.545 55.803 -0.043 0.000 0.725 507 Q CB -0.857 27.503 28.738 -0.631 0.000 0.833 507 Q HN 1.442 nan 8.270 nan 0.000 0.310 508 G N 3.105 111.816 108.800 -0.149 0.000 2.442 508 G HA2 0.355 4.316 3.960 0.003 0.000 0.249 508 G HA3 0.355 4.316 3.960 0.003 0.000 0.249 508 G C -0.517 174.131 174.900 -0.419 0.000 1.263 508 G CA 0.209 44.867 45.100 -0.738 0.000 0.846 508 G HN 0.547 nan 8.290 nan 0.000 0.555 509 E N 0.988 120.920 120.200 -0.447 0.000 2.291 509 E HA 0.506 4.857 4.350 0.003 0.000 0.276 509 E C -1.288 175.240 176.600 -0.119 0.000 0.896 509 E CA -0.716 55.577 56.400 -0.178 0.000 0.774 509 E CB 0.896 30.481 29.700 -0.192 0.000 1.227 509 E HN 0.241 nan 8.360 nan 0.000 0.413 510 F N 2.844 122.778 119.950 -0.027 0.000 2.370 510 F HA 0.334 4.860 4.527 -0.000 0.000 0.324 510 F C 1.315 177.115 175.800 -0.000 0.000 1.116 510 F CA -0.336 57.680 58.000 0.027 0.000 1.123 510 F CB 0.600 39.623 39.000 0.040 0.000 1.238 510 F HN 0.539 nan 8.300 nan 0.000 0.536 511 N N 1.208 120.099 118.700 0.318 0.000 2.327 511 N HA 0.039 4.781 4.740 0.003 0.000 0.257 511 N C 0.668 176.222 175.510 0.074 0.000 1.281 511 N CA -0.450 52.725 53.050 0.208 0.000 0.942 511 N CB 0.228 38.921 38.487 0.343 0.000 1.199 511 N HN 0.685 nan 8.380 nan 0.000 0.532 512 K N -0.800 119.617 120.400 0.028 0.000 2.097 512 K HA -0.155 4.166 4.320 0.003 0.000 0.206 512 K C 0.151 176.729 176.600 -0.036 0.000 1.049 512 K CA 1.561 57.851 56.287 0.004 0.000 0.933 512 K CB -0.107 32.344 32.500 -0.083 0.000 0.717 512 K HN 0.462 nan 8.250 nan 0.000 0.442 513 D N -0.475 119.902 120.400 -0.039 0.000 2.347 513 D HA 0.022 4.664 4.640 0.003 0.000 0.215 513 D C 0.824 177.020 176.300 -0.173 0.000 0.976 513 D CA 1.110 55.079 54.000 -0.051 0.000 0.884 513 D CB 0.212 41.011 40.800 -0.000 0.000 0.915 513 D HN 0.520 nan 8.370 nan 0.000 0.526 514 G N 0.919 109.502 108.800 -0.362 0.000 2.221 514 G HA2 -0.305 3.657 3.960 0.003 0.000 0.265 514 G HA3 -0.305 3.657 3.960 0.003 0.000 0.265 514 G C 1.025 175.927 174.900 0.003 0.000 1.041 514 G CA 1.094 45.765 45.100 -0.716 0.000 0.807 514 G HN 0.422 nan 8.290 nan 0.000 0.502 515 T N -3.752 110.894 114.554 0.152 0.000 2.990 515 T HA 0.465 4.816 4.350 0.003 0.000 0.250 515 T C 0.514 175.369 174.700 0.257 0.000 1.041 515 T CA 0.818 63.044 62.100 0.209 0.000 1.010 515 T CB 0.870 69.822 68.868 0.141 0.000 1.003 515 T HN 0.507 nan 8.240 nan 0.000 0.499 516 E N 0.303 120.665 120.200 0.270 0.000 2.314 516 E HA 0.637 4.989 4.350 0.003 0.000 0.272 516 E C -1.959 174.656 176.600 0.024 0.000 0.884 516 E CA -0.952 55.565 56.400 0.196 0.000 0.753 516 E CB 3.336 33.206 29.700 0.284 0.000 1.213 516 E HN 0.066 nan 8.360 nan 0.000 0.432 517 V N 2.980 122.772 119.914 -0.204 0.000 2.588 517 V HA 0.500 4.621 4.120 0.003 0.000 0.304 517 V C -1.675 174.261 176.094 -0.264 0.000 1.042 517 V CA -0.503 61.425 62.300 -0.619 0.000 0.877 517 V CB 0.741 31.699 31.823 -1.442 0.000 0.996 517 V HN 0.590 nan 8.190 nan 0.000 0.425 518 W N 5.704 126.627 121.300 -0.628 0.000 2.496 518 W HA 0.748 5.407 4.660 -0.001 0.000 0.327 518 W C -0.635 175.442 176.519 -0.737 0.000 1.086 518 W CA -0.927 56.120 57.345 -0.497 0.000 1.222 518 W CB 1.173 30.389 29.460 -0.407 0.000 1.304 518 W HN 0.389 nan 8.180 nan 0.000 0.547 519 F N 0.949 120.925 119.950 0.044 0.000 2.576 519 F HA 0.453 4.981 4.527 0.001 0.000 0.313 519 F C 0.368 176.177 175.800 0.016 0.000 1.078 519 F CA -1.099 56.908 58.000 0.012 0.000 0.921 519 F CB 1.689 40.687 39.000 -0.002 0.000 1.232 519 F HN -0.028 nan 8.300 nan 0.000 0.459 520 S N 1.371 117.193 115.700 0.203 0.000 2.525 520 S HA 0.521 4.993 4.470 0.003 0.000 0.278 520 S C -0.499 174.217 174.600 0.194 0.000 1.234 520 S CA -0.683 57.602 58.200 0.142 0.000 1.058 520 S CB 1.336 64.571 63.200 0.059 0.000 0.983 520 S HN 0.335 nan 8.310 nan 0.000 0.495 521 V N 4.284 124.297 119.914 0.165 0.000 2.239 521 V HA 0.194 4.316 4.120 0.003 0.000 0.267 521 V C -0.732 175.503 176.094 0.234 0.000 1.056 521 V CA -0.714 61.685 62.300 0.165 0.000 0.830 521 V CB -0.213 31.666 31.823 0.092 0.000 1.090 521 V HN 0.908 nan 8.190 nan 0.000 0.459 522 W N 5.922 127.256 121.300 0.057 0.000 2.416 522 W HA 0.502 5.164 4.660 0.003 0.000 0.318 522 W C -0.162 176.396 176.519 0.066 0.000 1.150 522 W CA -0.588 56.799 57.345 0.069 0.000 1.392 522 W CB 0.420 29.939 29.460 0.097 0.000 1.311 522 W HN 0.430 nan 8.180 nan 0.000 0.436 523 N N 2.662 121.487 118.700 0.209 0.000 2.531 523 N HA 0.616 5.358 4.740 0.003 0.000 0.290 523 N C 0.173 175.712 175.510 0.048 0.000 1.257 523 N CA -0.296 52.767 53.050 0.022 0.000 0.863 523 N CB 1.473 39.989 38.487 0.048 0.000 1.320 523 N HN 0.492 nan 8.380 nan 0.000 0.538 524 G N 0.090 108.892 108.800 0.003 0.000 2.732 524 G HA2 -0.011 3.950 3.960 0.003 0.000 0.244 524 G HA3 -0.011 3.950 3.960 0.003 0.000 0.244 524 G C 0.901 175.871 174.900 0.117 0.000 1.226 524 G CA -0.097 45.037 45.100 0.056 0.000 0.860 524 G HN 0.694 nan 8.290 nan 0.000 0.583 525 K N -0.692 119.791 120.400 0.139 0.000 2.103 525 K HA -0.116 4.205 4.320 0.003 0.000 0.207 525 K C 0.875 177.534 176.600 0.098 0.000 1.048 525 K CA 1.781 58.150 56.287 0.136 0.000 0.930 525 K CB 0.024 32.612 32.500 0.148 0.000 0.716 525 K HN 0.465 nan 8.250 nan 0.000 0.444 526 D N 0.435 120.881 120.400 0.078 0.000 2.340 526 D HA 0.039 4.681 4.640 0.003 0.000 0.217 526 D C 0.077 176.405 176.300 0.047 0.000 1.081 526 D CA 0.299 54.334 54.000 0.058 0.000 0.842 526 D CB 0.522 41.351 40.800 0.049 0.000 0.934 526 D HN 0.358 nan 8.370 nan 0.000 0.511 527 Q N 0.272 120.103 119.800 0.052 0.000 2.252 527 Q HA 0.346 4.687 4.340 0.003 0.000 0.256 527 Q C -0.147 175.881 176.000 0.048 0.000 1.020 527 Q CA -0.765 55.061 55.803 0.040 0.000 0.913 527 Q CB 1.937 30.692 28.738 0.028 0.000 1.286 527 Q HN -0.038 nan 8.270 nan 0.000 0.480 528 E N 0.419 120.641 120.200 0.036 0.000 2.229 528 E HA 0.290 4.642 4.350 0.003 0.000 0.283 528 E C -1.080 175.550 176.600 0.050 0.000 1.030 528 E CA -0.048 56.374 56.400 0.037 0.000 0.836 528 E CB 0.868 30.580 29.700 0.020 0.000 1.068 528 E HN 0.429 nan 8.360 nan 0.000 0.401 529 S N 1.500 117.238 115.700 0.062 0.000 2.751 529 S HA 0.943 5.415 4.470 0.003 0.000 0.310 529 S C -1.132 173.498 174.600 0.049 0.000 1.128 529 S CA -0.454 57.795 58.200 0.082 0.000 0.931 529 S CB 1.850 65.129 63.200 0.133 0.000 1.177 529 S HN 0.724 nan 8.310 nan 0.000 0.530 530 A N 0.416 123.266 122.820 0.051 0.000 2.586 530 A HA 0.741 5.063 4.320 0.003 0.000 0.290 530 A C -2.183 175.406 177.584 0.007 0.000 1.086 530 A CA -0.714 51.328 52.037 0.007 0.000 0.665 530 A CB 0.673 19.662 19.000 -0.017 0.000 1.279 530 A HN 0.612 nan 8.150 nan 0.000 0.423 531 L N 0.596 121.786 121.223 -0.054 0.000 2.329 531 L HA 0.688 5.029 4.340 0.003 0.000 0.279 531 L C -0.885 175.878 176.870 -0.179 0.000 1.014 531 L CA -1.095 53.693 54.840 -0.086 0.000 0.814 531 L CB 1.796 43.777 42.059 -0.131 0.000 1.257 531 L HN 0.413 nan 8.230 nan 0.000 0.424 532 V N 3.661 123.511 119.914 -0.107 0.000 2.417 532 V HA 0.366 4.487 4.120 0.003 0.000 0.291 532 V C -0.039 175.936 176.094 -0.198 0.000 1.024 532 V CA -0.615 61.622 62.300 -0.105 0.000 0.861 532 V CB 2.192 34.071 31.823 0.094 0.000 0.985 532 V HN 0.434 nan 8.190 nan 0.000 0.436 533 V N 6.114 125.786 119.914 -0.404 0.000 2.370 533 V HA 0.441 4.562 4.120 0.003 0.000 0.279 533 V C -0.049 175.936 176.094 -0.182 0.000 1.029 533 V CA -0.517 61.482 62.300 -0.502 0.000 0.870 533 V CB 1.678 32.950 31.823 -0.919 0.000 0.984 533 V HN 0.600 nan 8.190 nan 0.000 0.451 534 V N 3.513 123.414 119.914 -0.021 0.000 2.483 534 V HA 0.306 4.428 4.120 0.003 0.000 0.295 534 V C -0.067 176.072 176.094 0.075 0.000 1.035 534 V CA -0.681 61.676 62.300 0.096 0.000 0.896 534 V CB 1.913 33.905 31.823 0.281 0.000 0.986 534 V HN 0.968 nan 8.190 nan 0.000 0.447 535 D N 2.506 122.950 120.400 0.073 0.000 2.338 535 D HA 0.062 4.704 4.640 0.003 0.000 0.255 535 D C 0.953 177.370 176.300 0.194 0.000 1.237 535 D CA 0.055 54.121 54.000 0.111 0.000 0.883 535 D CB 1.067 41.909 40.800 0.069 0.000 1.087 535 D HN 0.705 nan 8.370 nan 0.000 0.485 536 D N 2.940 123.497 120.400 0.261 0.000 2.144 536 D HA -0.188 4.454 4.640 0.003 0.000 0.199 536 D C 1.345 177.905 176.300 0.433 0.000 0.984 536 D CA 1.164 55.419 54.000 0.424 0.000 0.834 536 D CB 0.400 41.525 40.800 0.541 0.000 0.955 536 D HN 0.203 nan 8.370 nan 0.000 0.465 537 K N -0.557 120.028 120.400 0.309 0.000 2.097 537 K HA -0.042 4.279 4.320 0.003 0.000 0.205 537 K C 2.203 178.964 176.600 0.268 0.000 1.050 537 K CA 1.628 58.086 56.287 0.286 0.000 0.938 537 K CB -0.686 31.924 32.500 0.184 0.000 0.718 537 K HN 0.437 nan 8.250 nan 0.000 0.442 538 T N -2.104 112.560 114.554 0.183 0.000 2.990 538 T HA 0.223 4.575 4.350 0.003 0.000 0.250 538 T C 0.945 175.692 174.700 0.079 0.000 1.041 538 T CA -0.220 61.952 62.100 0.120 0.000 1.010 538 T CB -0.047 68.864 68.868 0.072 0.000 1.003 538 T HN 0.168 nan 8.240 nan 0.000 0.499 539 L N 0.511 121.786 121.223 0.086 0.000 3.865 539 L HA -0.166 4.176 4.340 0.003 0.000 0.408 539 L C -0.301 176.667 176.870 0.163 0.000 1.209 539 L CA 0.423 55.310 54.840 0.079 0.000 0.940 539 L CB -2.033 39.964 42.059 -0.104 0.000 1.971 539 L HN 0.512 nan 8.230 nan 0.000 0.899 540 E N 0.099 120.341 120.200 0.070 0.000 2.222 540 E HA 0.539 4.890 4.350 0.003 0.000 0.267 540 E C -0.251 176.171 176.600 -0.297 0.000 0.963 540 E CA -1.276 55.065 56.400 -0.099 0.000 0.837 540 E CB 2.203 31.835 29.700 -0.113 0.000 1.183 540 E HN 0.102 nan 8.360 nan 0.000 0.403 541 L N 2.410 123.127 121.223 -0.843 0.000 2.513 541 L HA -0.008 4.333 4.340 0.003 0.000 0.272 541 L C 0.779 177.411 176.870 -0.397 0.000 1.187 541 L CA 0.707 55.056 54.840 -0.818 0.000 0.895 541 L CB 0.461 41.754 42.059 -1.278 0.000 1.147 541 L HN 0.461 nan 8.230 nan 0.000 0.483 542 K N 3.242 123.486 120.400 -0.259 0.000 2.190 542 K HA 0.156 4.478 4.320 0.003 0.000 0.202 542 K C -0.413 176.078 176.600 -0.181 0.000 1.045 542 K CA 0.818 57.001 56.287 -0.173 0.000 0.976 542 K CB 0.063 32.496 32.500 -0.110 0.000 0.849 542 K HN 0.837 nan 8.250 nan 0.000 0.468 543 H N -1.748 117.053 119.070 -0.449 0.000 3.094 543 H HA 0.466 5.024 4.556 0.004 0.000 0.346 543 H C -1.980 173.056 175.328 -0.487 0.000 1.238 543 H CA -0.755 54.977 56.048 -0.526 0.000 1.209 543 H CB 1.572 30.781 29.762 -0.922 0.000 1.911 543 H HN -0.173 nan 8.280 nan 0.000 0.540 544 V N 5.571 125.036 119.914 -0.749 0.000 2.378 544 V HA 0.344 4.466 4.120 0.003 0.000 0.288 544 V C 0.041 175.831 176.094 -0.506 0.000 1.016 544 V CA -0.527 61.476 62.300 -0.495 0.000 0.840 544 V CB 1.148 32.774 31.823 -0.329 0.000 0.994 544 V HN 0.563 nan 8.190 nan 0.000 0.431 545 I N 5.639 126.022 120.570 -0.313 0.000 2.297 545 I HA 0.433 4.605 4.170 0.003 0.000 0.291 545 I C 0.122 176.170 176.117 -0.114 0.000 1.033 545 I CA -0.146 61.047 61.300 -0.178 0.000 1.253 545 I CB 0.689 38.577 38.000 -0.186 0.000 1.396 545 I HN 0.497 nan 8.210 nan 0.000 0.476 546 K N 5.335 125.685 120.400 -0.083 0.000 2.427 546 K HA 0.530 4.852 4.320 0.003 0.000 0.252 546 K C -1.338 175.252 176.600 -0.018 0.000 0.931 546 K CA -0.869 55.391 56.287 -0.045 0.000 0.793 546 K CB 2.675 35.144 32.500 -0.052 0.000 1.211 546 K HN 0.469 nan 8.250 nan 0.000 0.426 547 D N 1.291 121.690 120.400 -0.001 0.000 2.717 547 D HA 0.048 4.690 4.640 0.003 0.000 0.223 547 D C 0.142 176.453 176.300 0.017 0.000 1.240 547 D CA -0.277 53.729 54.000 0.010 0.000 0.801 547 D CB 1.852 42.662 40.800 0.017 0.000 1.556 547 D HN 0.397 nan 8.370 nan 0.000 0.462 548 E N 1.304 121.515 120.200 0.018 0.000 2.209 548 E HA -0.129 4.223 4.350 0.003 0.000 0.196 548 E C 1.440 178.059 176.600 0.031 0.000 0.993 548 E CA 0.962 57.376 56.400 0.024 0.000 0.819 548 E CB 0.104 29.817 29.700 0.022 0.000 0.745 548 E HN 0.415 nan 8.360 nan 0.000 0.477 549 R N 0.014 120.532 120.500 0.030 0.000 2.276 549 R HA 0.046 4.387 4.340 0.003 0.000 0.203 549 R C 0.888 177.211 176.300 0.039 0.000 1.017 549 R CA -0.082 56.039 56.100 0.035 0.000 1.010 549 R CB -0.049 30.272 30.300 0.034 0.000 0.900 549 R HN -0.044 nan 8.270 nan 0.000 0.469 550 L N 2.018 123.264 121.223 0.037 0.000 2.391 550 L HA 0.125 4.467 4.340 0.003 0.000 0.249 550 L C -0.760 176.142 176.870 0.053 0.000 1.308 550 L CA 0.047 54.911 54.840 0.041 0.000 1.209 550 L CB 0.501 42.581 42.059 0.035 0.000 1.401 550 L HN -0.203 nan 8.230 nan 0.000 0.416 551 V N 2.812 122.759 119.914 0.055 0.000 2.432 551 V HA 0.219 4.340 4.120 0.003 0.000 0.275 551 V C 0.802 176.947 176.094 0.085 0.000 1.043 551 V CA 0.022 62.366 62.300 0.075 0.000 0.925 551 V CB 0.981 32.845 31.823 0.069 0.000 0.985 551 V HN 0.846 nan 8.190 nan 0.000 0.466 552 T N 4.257 118.903 114.554 0.152 0.000 3.549 552 T HA -0.117 4.235 4.350 0.003 0.000 0.398 552 T C -1.721 173.002 174.700 0.039 0.000 0.766 552 T CA -0.052 62.188 62.100 0.233 0.000 2.007 552 T CB -1.737 67.300 68.868 0.281 0.000 1.727 552 T HN 0.574 nan 8.240 nan 0.000 0.693 553 P HA 0.246 nan 4.420 nan 0.000 0.271 553 P C 0.958 178.125 177.300 -0.221 0.000 1.226 553 P CA 0.119 63.183 63.100 -0.060 0.000 0.765 553 P CB 1.525 33.235 31.700 0.016 0.000 0.835 554 T N 0.901 115.268 114.554 -0.313 0.000 2.964 554 T HA 0.368 4.720 4.350 0.003 0.000 0.161 554 T C 1.002 175.517 174.700 -0.309 0.000 0.859 554 T CA 0.096 61.915 62.100 -0.468 0.000 1.015 554 T CB -0.801 67.636 68.868 -0.718 0.000 2.138 554 T HN 0.328 nan 8.240 nan 0.000 0.367 555 G N 1.946 110.574 108.800 -0.286 0.000 2.441 555 G HA2 0.496 4.457 3.960 0.003 0.000 0.243 555 G HA3 0.496 4.457 3.960 0.003 0.000 0.243 555 G C -1.006 173.663 174.900 -0.384 0.000 1.281 555 G CA -0.436 44.465 45.100 -0.331 0.000 0.854 555 G HN 0.656 nan 8.290 nan 0.000 0.560 556 K N 0.762 120.711 120.400 -0.751 0.000 2.443 556 K HA 0.470 4.792 4.320 0.003 0.000 0.252 556 K C -1.627 174.375 176.600 -0.998 0.000 0.933 556 K CA -0.475 55.500 56.287 -0.521 0.000 0.792 556 K CB 2.319 34.710 32.500 -0.181 0.000 1.185 556 K HN 0.352 nan 8.250 nan 0.000 0.425 557 F N 1.547 121.460 119.950 -0.061 0.000 2.553 557 F HA 0.252 4.781 4.527 0.003 0.000 0.335 557 F C 0.284 175.890 175.800 -0.323 0.000 1.148 557 F CA -0.996 56.916 58.000 -0.147 0.000 0.963 557 F CB 1.410 40.364 39.000 -0.076 0.000 1.217 557 F HN 0.459 nan 8.300 nan 0.000 0.441 558 N N 2.411 120.822 118.700 -0.481 0.000 2.497 558 N HA 0.065 4.807 4.740 0.003 0.000 0.268 558 N C 0.973 176.344 175.510 -0.232 0.000 1.171 558 N CA 0.032 52.626 53.050 -0.760 0.000 0.948 558 N CB 1.485 39.419 38.487 -0.922 0.000 1.069 558 N HN 0.470 nan 8.380 nan 0.000 0.460 559 V N 4.580 124.404 119.914 -0.149 0.000 2.255 559 V HA -0.276 3.846 4.120 0.003 0.000 0.247 559 V C 1.803 177.923 176.094 0.044 0.000 1.051 559 V CA 1.754 64.056 62.300 0.003 0.000 1.018 559 V CB -1.065 30.790 31.823 0.053 0.000 0.641 559 V HN 0.750 nan 8.190 nan 0.000 0.445 560 Y N 1.637 121.916 120.300 -0.035 0.000 2.145 560 Y HA -0.213 4.341 4.550 0.007 0.000 0.286 560 Y C 2.528 178.453 175.900 0.042 0.000 1.145 560 Y CA 2.056 60.164 58.100 0.014 0.000 1.148 560 Y CB -0.269 38.203 38.460 0.021 0.000 0.981 560 Y HN 0.309 nan 8.280 nan 0.000 0.507 561 N N -0.909 117.885 118.700 0.156 0.000 2.309 561 N HA -0.120 4.622 4.740 0.003 0.000 0.182 561 N C 1.614 177.196 175.510 0.121 0.000 1.018 561 N CA 1.720 54.864 53.050 0.156 0.000 0.876 561 N CB -0.505 38.113 38.487 0.218 0.000 0.972 561 N HN 0.391 nan 8.380 nan 0.000 0.434 562 T N 1.641 116.247 114.554 0.087 0.000 2.894 562 T HA 0.007 4.359 4.350 0.003 0.000 0.258 562 T C 2.042 176.769 174.700 0.045 0.000 1.043 562 T CA 0.828 62.995 62.100 0.112 0.000 1.141 562 T CB -0.079 68.851 68.868 0.103 0.000 0.873 562 T HN 0.366 nan 8.240 nan 0.000 0.449 563 M N 1.994 121.573 119.600 -0.034 0.000 2.229 563 M HA -0.010 4.472 4.480 0.003 0.000 0.264 563 M C 2.078 178.298 176.300 -0.132 0.000 1.063 563 M CA 1.831 57.085 55.300 -0.078 0.000 1.114 563 M CB -1.119 31.421 32.600 -0.100 0.000 1.387 563 M HN 0.220 nan 8.290 nan 0.000 0.420 564 T N -3.937 110.496 114.554 -0.202 0.000 3.069 564 T HA 0.137 4.489 4.350 0.003 0.000 0.252 564 T C -0.034 174.639 174.700 -0.047 0.000 1.053 564 T CA -0.009 61.968 62.100 -0.204 0.000 0.964 564 T CB -0.314 68.310 68.868 -0.406 0.000 1.005 564 T HN 0.453 nan 8.240 nan 0.000 0.532 565 D N 1.421 121.867 120.400 0.076 0.000 2.697 565 D HA -0.109 4.533 4.640 0.003 0.000 0.238 565 D C -0.740 175.514 176.300 -0.076 0.000 1.152 565 D CA 0.898 54.994 54.000 0.159 0.000 0.666 565 D CB -1.896 39.037 40.800 0.223 0.000 1.037 565 D HN 0.429 nan 8.370 nan 0.000 0.423 566 T N 1.311 115.882 114.554 0.028 0.000 2.811 566 T HA 0.495 4.847 4.350 0.003 0.000 0.309 566 T C -0.021 174.724 174.700 0.074 0.000 1.005 566 T CA -0.468 61.620 62.100 -0.020 0.000 0.955 566 T CB 0.265 69.177 68.868 0.074 0.000 0.970 566 T HN 0.274 nan 8.240 nan 0.000 0.496 567 Y N 0.000 120.377 120.300 0.128 0.000 2.660 567 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 567 Y CA 0.000 58.185 58.100 0.142 0.000 1.940 567 Y CB 0.000 38.583 38.460 0.204 0.000 1.050 567 Y HN 0.000 nan 8.280 nan 0.000 0.758