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 1zo8_1_A DATA FIRST_RESID 2 DATA SEQUENCE STAIVTNVKH FGGMGSALRL SEAGHTVACH DESFKQKDEL EAFAETYPQL DATA SEQUENCE KPMSEQEPAE LIEAVTSAYG QVDVLVSNDI FAPEFQPIDK YAVEDYRGAV DATA SEQUENCE EALQIRPFAL VNAVASQMKK RKSGHIIFIT SATPFGPWKE LSTYTSARAG DATA SEQUENCE ACTLANALSK ELGEYNIPVF AIGPNYLHSE DSPYFYPTEP WKTNPEHVAH DATA SEQUENCE VKKVTALQRL GTQKELGELV AFLASGSCDY LTGQVFWLAG GFPMIERWPG DATA SEQUENCE MP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.696 174.600 0.160 0.000 1.055 2 S CA 0.000 58.260 58.200 0.100 0.000 1.107 2 S CB 0.000 63.300 63.200 0.166 0.000 0.593 3 T N 1.106 115.744 114.554 0.140 0.000 2.794 3 T HA 0.851 5.201 4.350 -0.000 0.000 0.280 3 T C -0.182 174.565 174.700 0.079 0.000 0.987 3 T CA 0.056 62.213 62.100 0.096 0.000 0.993 3 T CB 1.211 70.143 68.868 0.106 0.000 0.939 3 T HN 1.161 nan 8.240 nan 0.000 0.449 4 A N 2.780 125.615 122.820 0.024 0.000 2.423 4 A HA 0.891 5.211 4.320 -0.000 0.000 0.304 4 A C -1.355 176.226 177.584 -0.005 0.000 1.104 4 A CA -0.685 51.340 52.037 -0.020 0.000 0.757 4 A CB 0.867 19.790 19.000 -0.129 0.000 1.313 4 A HN 0.658 nan 8.150 nan 0.000 0.423 5 I N 0.607 121.180 120.570 0.007 0.000 2.498 5 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 5 I C -0.654 175.474 176.117 0.018 0.000 1.032 5 I CA -0.453 60.864 61.300 0.028 0.000 1.073 5 I CB 2.006 40.031 38.000 0.042 0.000 1.251 5 I HN 0.277 nan 8.210 nan 0.000 0.426 6 V N 4.700 124.633 119.914 0.031 0.000 2.444 6 V HA 0.568 4.688 4.120 -0.000 0.000 0.294 6 V C 0.179 176.304 176.094 0.053 0.000 1.022 6 V CA -0.675 61.639 62.300 0.024 0.000 0.850 6 V CB 1.912 33.740 31.823 0.009 0.000 0.992 6 V HN 0.870 nan 8.190 nan 0.000 0.426 7 T N 1.107 115.683 114.554 0.037 0.000 2.902 7 T HA 0.325 4.674 4.350 -0.000 0.000 0.280 7 T C 0.556 175.340 174.700 0.141 0.000 0.992 7 T CA -0.591 61.567 62.100 0.097 0.000 1.015 7 T CB 0.543 69.324 68.868 -0.144 0.000 1.044 7 T HN 0.643 nan 8.240 nan 0.000 0.520 8 N N -0.080 118.799 118.700 0.297 0.000 2.701 8 N HA -0.163 4.577 4.740 -0.000 0.000 0.252 8 N C 1.085 176.539 175.510 -0.093 0.000 1.002 8 N CA 0.683 53.747 53.050 0.023 0.000 0.758 8 N CB -1.201 37.319 38.487 0.055 0.000 0.937 8 N HN 0.593 nan 8.380 nan 0.000 0.538 9 V N 0.068 119.877 119.914 -0.175 0.000 2.439 9 V HA -0.280 3.840 4.120 -0.000 0.000 0.253 9 V C 2.066 178.040 176.094 -0.200 0.000 1.074 9 V CA 2.159 64.362 62.300 -0.161 0.000 1.076 9 V CB -0.109 31.622 31.823 -0.155 0.000 0.664 9 V HN 0.433 nan 8.190 nan 0.000 0.461 10 K N -1.462 118.697 120.400 -0.401 0.000 2.486 10 K HA 0.032 4.352 4.320 -0.000 0.000 0.194 10 K C 0.420 176.660 176.600 -0.599 0.000 1.033 10 K CA 0.341 56.339 56.287 -0.482 0.000 1.004 10 K CB -0.032 32.061 32.500 -0.679 0.000 0.798 10 K HN 0.620 nan 8.250 nan 0.000 0.495 11 H N -1.475 117.572 119.070 -0.038 0.000 2.855 11 H HA 0.100 4.656 4.556 -0.000 0.000 0.363 11 H C 0.485 175.890 175.328 0.127 0.000 1.185 11 H CA -1.059 54.996 56.048 0.013 0.000 1.174 11 H CB 0.885 30.560 29.762 -0.146 0.000 1.857 11 H HN -0.208 nan 8.280 nan 0.000 0.565 12 F N 1.043 121.049 119.950 0.095 0.000 2.640 12 F HA -0.353 4.174 4.527 -0.000 0.000 0.227 12 F C 1.694 177.554 175.800 0.101 0.000 1.481 12 F CA 2.215 60.279 58.000 0.106 0.000 1.964 12 F CB -1.338 37.727 39.000 0.110 0.000 0.564 12 F HN 0.722 nan 8.300 nan 0.000 0.224 13 G N 0.243 108.951 108.800 -0.153 0.000 3.284 13 G HA2 0.400 4.360 3.960 -0.000 0.000 0.236 13 G HA3 0.400 4.360 3.960 -0.000 0.000 0.236 13 G C 1.276 176.123 174.900 -0.088 0.000 1.158 13 G CA 0.699 45.668 45.100 -0.218 0.000 0.774 13 G HN 1.077 nan 8.290 nan 0.000 0.545 14 G N 1.258 110.050 108.800 -0.013 0.000 2.459 14 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 14 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 14 G C 1.790 176.666 174.900 -0.040 0.000 1.183 14 G CA 0.926 46.012 45.100 -0.022 0.000 0.776 14 G HN 0.290 nan 8.290 nan 0.000 0.552 15 M N 1.083 120.656 119.600 -0.044 0.000 2.099 15 M HA 0.032 4.512 4.480 -0.000 0.000 0.262 15 M C 2.876 179.133 176.300 -0.071 0.000 1.067 15 M CA 1.348 56.605 55.300 -0.072 0.000 1.124 15 M CB -1.800 30.756 32.600 -0.073 0.000 1.353 15 M HN 0.272 nan 8.290 nan 0.000 0.410 16 G N -0.318 108.449 108.800 -0.056 0.000 2.440 16 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 16 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 16 G C 1.752 176.616 174.900 -0.061 0.000 1.154 16 G CA 1.329 46.397 45.100 -0.053 0.000 0.767 16 G HN 0.483 nan 8.290 nan 0.000 0.552 17 S N 1.079 116.738 115.700 -0.069 0.000 2.348 17 S HA 0.000 4.470 4.470 -0.000 0.000 0.221 17 S C 2.817 177.378 174.600 -0.064 0.000 1.033 17 S CA 1.282 59.438 58.200 -0.074 0.000 1.010 17 S CB -0.483 62.673 63.200 -0.073 0.000 0.891 17 S HN 0.596 nan 8.310 nan 0.000 0.442 18 A N 1.609 124.398 122.820 -0.052 0.000 1.858 18 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 18 A C 2.047 179.607 177.584 -0.041 0.000 1.190 18 A CA 1.236 53.250 52.037 -0.038 0.000 0.617 18 A CB -0.776 18.217 19.000 -0.012 0.000 0.827 18 A HN 0.353 nan 8.150 nan 0.000 0.443 19 L N -0.530 120.657 121.223 -0.061 0.000 2.046 19 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 19 L C 2.530 179.389 176.870 -0.018 0.000 1.077 19 L CA 2.086 56.898 54.840 -0.047 0.000 0.747 19 L CB -1.177 40.846 42.059 -0.059 0.000 0.896 19 L HN 0.427 nan 8.230 nan 0.000 0.432 20 R N -0.680 119.806 120.500 -0.024 0.000 2.090 20 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 20 R C 2.041 178.349 176.300 0.013 0.000 1.110 20 R CA 1.069 57.163 56.100 -0.009 0.000 0.973 20 R CB -0.689 29.597 30.300 -0.024 0.000 0.869 20 R HN 0.130 nan 8.270 nan 0.000 0.440 21 L N 0.178 121.395 121.223 -0.009 0.000 2.083 21 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 21 L C 2.276 179.225 176.870 0.131 0.000 1.083 21 L CA 1.958 56.804 54.840 0.010 0.000 0.752 21 L CB -1.155 40.823 42.059 -0.135 0.000 0.899 21 L HN 0.254 nan 8.230 nan 0.000 0.433 22 S N -0.698 115.037 115.700 0.058 0.000 2.368 22 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 22 S C 2.141 176.769 174.600 0.046 0.000 1.029 22 S CA 1.326 59.559 58.200 0.054 0.000 0.988 22 S CB -0.033 63.181 63.200 0.022 0.000 0.838 22 S HN 0.553 nan 8.310 nan 0.000 0.462 23 E N 0.639 120.861 120.200 0.037 0.000 2.153 23 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 23 E C 1.967 178.583 176.600 0.025 0.000 0.988 23 E CA 1.408 57.823 56.400 0.024 0.000 0.811 23 E CB -1.184 28.527 29.700 0.018 0.000 0.746 23 E HN 0.772 nan 8.360 nan 0.000 0.466 24 A N -1.040 121.816 122.820 0.060 0.000 2.239 24 A HA 0.441 4.761 4.320 -0.000 0.000 0.209 24 A C 2.275 179.817 177.584 -0.069 0.000 1.171 24 A CA 1.366 53.429 52.037 0.043 0.000 0.768 24 A CB -0.435 18.659 19.000 0.156 0.000 0.790 24 A HN 1.569 nan 8.150 nan 0.000 0.478 25 G N -1.869 106.901 108.800 -0.049 0.000 2.179 25 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 25 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 25 G C 0.093 174.903 174.900 -0.150 0.000 0.990 25 G CA 0.130 45.161 45.100 -0.114 0.000 0.646 25 G HN 0.682 nan 8.290 nan 0.000 0.517 26 H N 0.758 119.810 119.070 -0.030 0.000 2.615 26 H HA 0.401 4.957 4.556 -0.000 0.000 0.363 26 H C 0.081 175.376 175.328 -0.056 0.000 1.148 26 H CA 0.823 56.849 56.048 -0.036 0.000 1.401 26 H CB 0.900 30.640 29.762 -0.037 0.000 1.461 26 H HN 0.099 nan 8.280 nan 0.000 0.588 27 T N 2.835 117.417 114.554 0.047 0.000 2.749 27 T HA 0.207 4.557 4.350 -0.000 0.000 0.295 27 T C 0.226 174.866 174.700 -0.100 0.000 0.936 27 T CA -0.580 61.467 62.100 -0.088 0.000 1.060 27 T CB 0.310 69.067 68.868 -0.185 0.000 0.904 27 T HN 0.222 nan 8.240 nan 0.000 0.500 28 V N 3.607 123.457 119.914 -0.107 0.000 2.293 28 V HA 0.548 4.668 4.120 -0.000 0.000 0.275 28 V C 0.499 176.544 176.094 -0.082 0.000 1.021 28 V CA -1.133 61.126 62.300 -0.069 0.000 0.815 28 V CB 0.710 32.524 31.823 -0.016 0.000 1.025 28 V HN 1.051 nan 8.190 nan 0.000 0.448 29 A N 4.446 127.214 122.820 -0.087 0.000 2.409 29 A HA 0.527 4.847 4.320 -0.000 0.000 0.267 29 A C 0.040 177.673 177.584 0.082 0.000 1.127 29 A CA -0.125 51.909 52.037 -0.004 0.000 0.795 29 A CB 0.088 19.134 19.000 0.077 0.000 1.061 29 A HN 0.828 nan 8.150 nan 0.000 0.502 30 C N 3.445 122.829 119.300 0.140 0.000 2.417 30 C HA 0.650 5.110 4.460 -0.000 0.000 0.324 30 C C 0.154 175.320 174.990 0.293 0.000 1.240 30 C CA -0.611 58.521 59.018 0.189 0.000 1.632 30 C CB 0.650 28.518 27.740 0.213 0.000 2.241 30 C HN 0.969 nan 8.230 nan 0.000 0.499 31 H N 1.844 120.962 119.070 0.080 0.000 2.533 31 H HA 0.712 5.268 4.556 -0.000 0.000 0.343 31 H C -1.569 173.573 175.328 -0.309 0.000 1.160 31 H CA 0.024 56.085 56.048 0.022 0.000 1.218 31 H CB 1.981 31.740 29.762 -0.005 0.000 1.566 31 H HN 0.850 nan 8.280 nan 0.000 0.522 32 D N 1.253 120.805 120.400 -1.414 0.000 2.734 32 D HA 0.189 4.829 4.640 -0.000 0.000 0.224 32 D C 0.673 176.363 176.300 -1.017 0.000 1.222 32 D CA 0.354 53.536 54.000 -1.364 0.000 0.761 32 D CB 0.852 40.565 40.800 -1.811 0.000 1.569 32 D HN 0.682 nan 8.370 nan 0.000 0.477 33 E N 0.685 120.534 120.200 -0.586 0.000 2.160 33 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 33 E C 1.727 178.203 176.600 -0.206 0.000 0.991 33 E CA 2.102 58.331 56.400 -0.283 0.000 0.810 33 E CB -0.749 28.872 29.700 -0.132 0.000 0.742 33 E HN 0.478 nan 8.360 nan 0.000 0.466 34 S N -0.569 114.977 115.700 -0.257 0.000 2.453 34 S HA 0.029 4.499 4.470 -0.000 0.000 0.231 34 S C 1.831 176.485 174.600 0.090 0.000 1.005 34 S CA 0.721 58.872 58.200 -0.081 0.000 0.949 34 S CB -0.734 62.431 63.200 -0.058 0.000 0.774 34 S HN 0.598 nan 8.310 nan 0.000 0.510 35 F N 2.020 121.880 119.950 -0.150 0.000 2.722 35 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 35 F C 2.777 178.535 175.800 -0.071 0.000 1.175 35 F CA 0.339 58.266 58.000 -0.122 0.000 1.462 35 F CB -0.403 38.488 39.000 -0.181 0.000 1.111 35 F HN 0.453 nan 8.300 nan 0.000 0.592 36 K N 0.411 120.876 120.400 0.108 0.000 2.217 36 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 36 K C 0.731 177.369 176.600 0.063 0.000 1.051 36 K CA 0.870 57.196 56.287 0.064 0.000 0.952 36 K CB -0.569 31.951 32.500 0.033 0.000 0.736 36 K HN 0.267 nan 8.250 nan 0.000 0.453 37 Q N -0.435 119.411 119.800 0.076 0.000 2.278 37 Q HA 0.459 4.799 4.340 -0.000 0.000 0.257 37 Q C 1.462 177.499 176.000 0.062 0.000 0.928 37 Q CA 0.414 56.254 55.803 0.062 0.000 0.932 37 Q CB 1.813 30.588 28.738 0.062 0.000 1.221 37 Q HN 0.342 nan 8.270 nan 0.000 0.434 38 K N 1.803 122.226 120.400 0.039 0.000 2.097 38 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 38 K C 1.674 178.290 176.600 0.026 0.000 1.049 38 K CA 2.262 58.563 56.287 0.023 0.000 0.933 38 K CB -1.706 30.803 32.500 0.016 0.000 0.717 38 K HN 0.840 nan 8.250 nan 0.000 0.442 39 D N 1.210 121.633 120.400 0.037 0.000 2.117 39 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 39 D C 2.031 178.370 176.300 0.064 0.000 0.987 39 D CA 1.258 55.283 54.000 0.042 0.000 0.829 39 D CB -0.262 40.563 40.800 0.041 0.000 0.961 39 D HN 0.638 nan 8.370 nan 0.000 0.460 40 E N -0.412 119.843 120.200 0.093 0.000 2.072 40 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 40 E C 2.416 179.114 176.600 0.163 0.000 0.985 40 E CA 0.507 57.001 56.400 0.157 0.000 0.801 40 E CB -0.275 29.541 29.700 0.193 0.000 0.750 40 E HN 0.616 nan 8.360 nan 0.000 0.452 41 L N 1.310 122.561 121.223 0.047 0.000 2.046 41 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 41 L C 2.171 178.979 176.870 -0.104 0.000 1.077 41 L CA 1.493 56.192 54.840 -0.235 0.000 0.747 41 L CB -0.065 41.835 42.059 -0.266 0.000 0.896 41 L HN 0.060 nan 8.230 nan 0.000 0.432 42 E N -0.098 120.088 120.200 -0.024 0.000 2.106 42 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 42 E C 2.184 178.800 176.600 0.026 0.000 0.984 42 E CA 0.968 57.367 56.400 -0.003 0.000 0.806 42 E CB -0.223 29.477 29.700 0.000 0.000 0.750 42 E HN 0.667 nan 8.360 nan 0.000 0.458 43 A N 1.171 124.027 122.820 0.060 0.000 1.902 43 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 43 A C 1.977 179.617 177.584 0.093 0.000 1.181 43 A CA 1.105 53.182 52.037 0.067 0.000 0.623 43 A CB -0.727 18.331 19.000 0.096 0.000 0.818 43 A HN 0.300 nan 8.150 nan 0.000 0.443 44 F N 0.864 120.829 119.950 0.025 0.000 2.102 44 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 44 F C 2.557 178.397 175.800 0.066 0.000 1.105 44 F CA 1.325 59.388 58.000 0.105 0.000 1.239 44 F CB -0.376 38.693 39.000 0.115 0.000 0.991 44 F HN 0.241 nan 8.300 nan 0.000 0.474 45 A N 0.095 122.990 122.820 0.125 0.000 2.019 45 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 45 A C 2.061 179.615 177.584 -0.050 0.000 1.164 45 A CA 2.113 54.171 52.037 0.037 0.000 0.644 45 A CB -1.493 17.521 19.000 0.023 0.000 0.805 45 A HN 0.512 nan 8.150 nan 0.000 0.449 46 E N -0.894 119.264 120.200 -0.070 0.000 2.046 46 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 46 E C 2.026 178.508 176.600 -0.197 0.000 0.982 46 E CA 1.783 58.123 56.400 -0.101 0.000 0.800 46 E CB -1.549 28.107 29.700 -0.075 0.000 0.756 46 E HN 0.598 nan 8.360 nan 0.000 0.449 47 T N -0.470 113.890 114.554 -0.323 0.000 2.821 47 T HA -0.005 4.344 4.350 -0.000 0.000 0.267 47 T C 0.049 174.248 174.700 -0.834 0.000 1.046 47 T CA 1.138 62.873 62.100 -0.609 0.000 1.139 47 T CB -0.292 68.079 68.868 -0.827 0.000 0.871 47 T HN 0.523 nan 8.240 nan 0.000 0.454 48 Y N 1.151 121.250 120.300 -0.334 0.000 2.837 48 Y HA 0.293 4.843 4.550 -0.000 0.000 0.356 48 Y C -1.841 173.948 175.900 -0.184 0.000 1.035 48 Y CA -2.619 55.299 58.100 -0.302 0.000 1.165 48 Y CB 1.163 39.321 38.460 -0.504 0.000 1.147 48 Y HN 0.049 nan 8.280 nan 0.000 0.628 49 P HA -0.225 nan 4.420 nan 0.000 0.225 49 P C 0.885 178.194 177.300 0.015 0.000 1.148 49 P CA 1.326 64.419 63.100 -0.012 0.000 0.779 49 P CB 0.460 32.143 31.700 -0.028 0.000 0.780 50 Q N -0.535 119.285 119.800 0.032 0.000 2.403 50 Q HA 0.090 4.430 4.340 -0.000 0.000 0.203 50 Q C 0.513 176.531 176.000 0.029 0.000 0.932 50 Q CA 0.339 56.159 55.803 0.027 0.000 0.945 50 Q CB -0.271 28.486 28.738 0.030 0.000 1.045 50 Q HN 0.317 nan 8.270 nan 0.000 0.511 51 L N 1.198 122.455 121.223 0.058 0.000 2.330 51 L HA 0.487 4.827 4.340 -0.000 0.000 0.271 51 L C -0.067 176.859 176.870 0.094 0.000 1.013 51 L CA -0.985 53.908 54.840 0.088 0.000 0.816 51 L CB 1.627 43.797 42.059 0.184 0.000 1.287 51 L HN -0.190 nan 8.230 nan 0.000 0.435 52 K N 2.864 123.302 120.400 0.063 0.000 2.499 52 K HA 0.345 4.665 4.320 -0.000 0.000 0.215 52 K C -2.573 174.079 176.600 0.087 0.000 1.041 52 K CA -1.784 54.533 56.287 0.049 0.000 1.031 52 K CB 1.068 33.509 32.500 -0.099 0.000 1.479 52 K HN 0.231 nan 8.250 nan 0.000 0.518 53 P HA 0.132 nan 4.420 nan 0.000 0.271 53 P C -0.323 176.913 177.300 -0.106 0.000 1.216 53 P CA -0.136 62.863 63.100 -0.167 0.000 0.771 53 P CB 0.760 32.014 31.700 -0.742 0.000 0.864 54 M N 1.850 121.476 119.600 0.044 0.000 2.598 54 M HA 0.189 4.669 4.480 -0.000 0.000 0.317 54 M C 1.438 177.816 176.300 0.130 0.000 1.179 54 M CA -0.681 54.679 55.300 0.100 0.000 0.936 54 M CB 1.486 34.187 32.600 0.169 0.000 1.713 54 M HN 0.387 nan 8.290 nan 0.000 0.460 55 S N -0.135 115.618 115.700 0.089 0.000 2.458 55 S HA 0.070 4.540 4.470 -0.000 0.000 0.223 55 S C 0.329 174.995 174.600 0.110 0.000 1.019 55 S CA 0.014 58.274 58.200 0.101 0.000 0.937 55 S CB -0.154 63.079 63.200 0.055 0.000 0.788 55 S HN 0.687 nan 8.310 nan 0.000 0.511 56 E N 1.757 122.025 120.200 0.113 0.000 2.481 56 E HA 0.101 4.451 4.350 -0.000 0.000 0.263 56 E C 0.936 177.637 176.600 0.169 0.000 0.992 56 E CA 0.313 56.782 56.400 0.115 0.000 0.938 56 E CB 0.290 30.053 29.700 0.104 0.000 0.933 56 E HN 0.316 nan 8.360 nan 0.000 0.453 57 Q N 1.105 120.989 119.800 0.139 0.000 2.422 57 Q HA 0.086 4.426 4.340 -0.000 0.000 0.255 57 Q C -0.331 175.739 176.000 0.117 0.000 0.864 57 Q CA 0.396 56.306 55.803 0.178 0.000 0.968 57 Q CB 0.504 29.309 28.738 0.111 0.000 1.130 57 Q HN 0.462 nan 8.270 nan 0.000 0.556 58 E N 1.988 122.229 120.200 0.068 0.000 2.313 58 E HA 0.143 4.493 4.350 -0.000 0.000 0.276 58 E C -1.802 174.806 176.600 0.013 0.000 1.031 58 E CA -1.982 54.438 56.400 0.032 0.000 0.857 58 E CB 0.840 30.557 29.700 0.028 0.000 1.040 58 E HN -0.113 nan 8.360 nan 0.000 0.408 59 P HA -0.276 nan 4.420 nan 0.000 0.214 59 P C 1.122 178.416 177.300 -0.010 0.000 1.172 59 P CA 2.587 65.671 63.100 -0.027 0.000 0.925 59 P CB 0.175 31.858 31.700 -0.027 0.000 0.793 60 A N -0.830 121.989 122.820 -0.002 0.000 1.940 60 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 60 A C 2.387 179.976 177.584 0.008 0.000 1.176 60 A CA 2.564 54.601 52.037 0.000 0.000 0.631 60 A CB -1.696 17.305 19.000 0.001 0.000 0.814 60 A HN 0.250 nan 8.150 nan 0.000 0.446 61 E N -0.315 119.894 120.200 0.016 0.000 2.038 61 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 61 E C 2.000 178.620 176.600 0.034 0.000 1.000 61 E CA 1.652 58.066 56.400 0.024 0.000 0.803 61 E CB -0.982 28.737 29.700 0.032 0.000 0.750 61 E HN 0.611 nan 8.360 nan 0.000 0.448 62 L N 0.346 121.594 121.223 0.042 0.000 1.989 62 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 62 L C 2.627 179.527 176.870 0.051 0.000 1.071 62 L CA 2.012 56.888 54.840 0.060 0.000 0.749 62 L CB -0.395 41.696 42.059 0.054 0.000 0.890 62 L HN 0.470 nan 8.230 nan 0.000 0.431 63 I N -0.227 120.360 120.570 0.029 0.000 2.208 63 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 63 I C 2.860 178.994 176.117 0.029 0.000 1.097 63 I CA 1.639 62.955 61.300 0.027 0.000 1.363 63 I CB -0.970 37.034 38.000 0.007 0.000 1.051 63 I HN 0.520 nan 8.210 nan 0.000 0.413 64 E N 1.169 121.381 120.200 0.020 0.000 2.072 64 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 64 E C 2.320 178.928 176.600 0.014 0.000 0.985 64 E CA 1.371 57.778 56.400 0.013 0.000 0.801 64 E CB -0.821 28.883 29.700 0.007 0.000 0.750 64 E HN 0.601 nan 8.360 nan 0.000 0.452 65 A N 0.409 123.243 122.820 0.024 0.000 1.883 65 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 65 A C 2.734 180.330 177.584 0.020 0.000 1.186 65 A CA 1.992 54.040 52.037 0.019 0.000 0.624 65 A CB -0.650 18.375 19.000 0.042 0.000 0.822 65 A HN 0.477 nan 8.150 nan 0.000 0.444 66 V N -0.323 119.638 119.914 0.078 0.000 2.358 66 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 66 V C 2.725 178.883 176.094 0.107 0.000 1.047 66 V CA 2.403 64.798 62.300 0.159 0.000 1.035 66 V CB -1.262 30.673 31.823 0.187 0.000 0.658 66 V HN 0.614 nan 8.190 nan 0.000 0.452 67 T N -0.272 114.318 114.554 0.060 0.000 2.746 67 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 67 T C 2.144 176.842 174.700 -0.003 0.000 1.039 67 T CA 1.855 63.978 62.100 0.039 0.000 1.142 67 T CB -0.231 68.651 68.868 0.024 0.000 0.866 67 T HN 0.490 nan 8.240 nan 0.000 0.444 68 S N 1.220 116.900 115.700 -0.033 0.000 2.355 68 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 68 S C 2.569 177.082 174.600 -0.144 0.000 1.031 68 S CA 0.936 59.096 58.200 -0.067 0.000 0.993 68 S CB -0.471 62.694 63.200 -0.059 0.000 0.859 68 S HN 0.587 nan 8.310 nan 0.000 0.453 69 A N 0.327 122.992 122.820 -0.260 0.000 1.897 69 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 69 A C 1.144 178.278 177.584 -0.751 0.000 1.181 69 A CA 1.036 52.719 52.037 -0.589 0.000 0.620 69 A CB -0.482 17.980 19.000 -0.897 0.000 0.821 69 A HN 0.574 nan 8.150 nan 0.000 0.443 70 Y N -1.033 119.281 120.300 0.024 0.000 2.681 70 Y HA 0.438 4.988 4.550 0.000 0.000 0.267 70 Y C 1.702 177.617 175.900 0.025 0.000 1.166 70 Y CA -0.275 57.841 58.100 0.027 0.000 1.209 70 Y CB 0.053 38.534 38.460 0.035 0.000 1.161 70 Y HN 0.437 nan 8.280 nan 0.000 0.534 71 G N 0.571 109.409 108.800 0.064 0.000 2.990 71 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 71 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 71 G C 0.313 175.246 174.900 0.056 0.000 1.304 71 G CA 0.692 45.824 45.100 0.054 0.000 0.816 71 G HN 0.478 nan 8.290 nan 0.000 0.528 72 Q N -1.974 117.878 119.800 0.086 0.000 2.869 72 Q HA 0.633 4.973 4.340 -0.000 0.000 0.322 72 Q C -1.775 174.278 176.000 0.089 0.000 0.832 72 Q CA -0.742 55.103 55.803 0.069 0.000 0.791 72 Q CB 1.706 30.476 28.738 0.053 0.000 1.412 72 Q HN 0.691 nan 8.270 nan 0.000 0.483 73 V N 1.835 121.789 119.914 0.066 0.000 2.376 73 V HA 0.235 4.355 4.120 -0.000 0.000 0.287 73 V C -0.528 175.602 176.094 0.061 0.000 1.015 73 V CA -0.349 61.992 62.300 0.067 0.000 0.834 73 V CB 1.356 33.210 31.823 0.052 0.000 1.001 73 V HN 0.823 nan 8.190 nan 0.000 0.428 74 D N 2.724 123.172 120.400 0.079 0.000 2.338 74 D HA 0.130 4.770 4.640 -0.000 0.000 0.208 74 D C 0.170 176.538 176.300 0.113 0.000 0.997 74 D CA 0.934 54.992 54.000 0.098 0.000 0.880 74 D CB 1.768 42.645 40.800 0.129 0.000 0.980 74 D HN 0.353 nan 8.370 nan 0.000 0.509 75 V N 1.934 121.893 119.914 0.076 0.000 2.623 75 V HA 0.294 4.414 4.120 -0.000 0.000 0.304 75 V C -1.013 175.102 176.094 0.035 0.000 1.054 75 V CA -0.916 61.418 62.300 0.056 0.000 0.882 75 V CB 2.758 34.552 31.823 -0.049 0.000 1.002 75 V HN -0.052 nan 8.190 nan 0.000 0.424 76 L N 6.436 127.694 121.223 0.058 0.000 2.325 76 L HA 0.771 5.111 4.340 -0.000 0.000 0.281 76 L C -0.783 176.138 176.870 0.086 0.000 1.004 76 L CA -0.072 54.805 54.840 0.061 0.000 0.823 76 L CB 1.827 43.930 42.059 0.073 0.000 1.236 76 L HN 0.434 nan 8.230 nan 0.000 0.415 77 V N 4.202 124.152 119.914 0.061 0.000 2.304 77 V HA 0.360 4.480 4.120 -0.000 0.000 0.278 77 V C 0.271 176.408 176.094 0.072 0.000 1.018 77 V CA -0.389 61.954 62.300 0.072 0.000 0.814 77 V CB 1.102 32.933 31.823 0.015 0.000 1.021 77 V HN 0.838 nan 8.190 nan 0.000 0.440 78 S N 4.320 120.096 115.700 0.126 0.000 2.485 78 S HA 0.201 4.671 4.470 -0.000 0.000 0.312 78 S C 0.322 174.948 174.600 0.043 0.000 1.102 78 S CA -0.491 57.724 58.200 0.025 0.000 1.066 78 S CB -0.440 62.698 63.200 -0.104 0.000 1.102 78 S HN 0.778 nan 8.310 nan 0.000 0.519 79 N N 4.791 123.520 118.700 0.048 0.000 2.868 79 N HA 0.121 4.861 4.740 -0.000 0.000 0.252 79 N C -0.962 174.645 175.510 0.161 0.000 1.130 79 N CA -0.348 52.772 53.050 0.117 0.000 1.026 79 N CB 0.229 38.765 38.487 0.082 0.000 1.335 79 N HN 0.489 nan 8.380 nan 0.000 0.516 80 D N 2.077 122.583 120.400 0.176 0.000 2.256 80 D HA 0.266 4.906 4.640 -0.000 0.000 0.250 80 D C 0.344 176.766 176.300 0.204 0.000 1.093 80 D CA -0.036 54.038 54.000 0.123 0.000 0.882 80 D CB 1.352 42.161 40.800 0.017 0.000 1.185 80 D HN 0.515 nan 8.370 nan 0.000 0.437 81 I N -1.160 119.462 120.570 0.087 0.000 3.074 81 I HA 0.789 4.959 4.170 -0.000 0.000 0.310 81 I C -1.244 175.004 176.117 0.219 0.000 1.153 81 I CA -1.094 60.242 61.300 0.060 0.000 0.993 81 I CB 2.271 39.974 38.000 -0.495 0.000 1.237 81 I HN 0.262 nan 8.210 nan 0.000 0.443 82 F N 2.016 122.117 119.950 0.251 0.000 2.688 82 F HA 0.739 5.266 4.527 -0.000 0.000 0.308 82 F C -1.427 174.664 175.800 0.485 0.000 1.117 82 F CA -0.602 57.569 58.000 0.286 0.000 0.976 82 F CB 1.808 40.952 39.000 0.239 0.000 1.291 82 F HN 0.837 nan 8.300 nan 0.000 0.439 83 A N 6.363 128.914 122.820 -0.449 0.000 2.690 83 A HA 0.614 4.934 4.320 -0.000 0.000 0.342 83 A C -2.775 174.519 177.584 -0.484 0.000 1.410 83 A CA -1.307 50.563 52.037 -0.279 0.000 0.958 83 A CB -0.543 18.302 19.000 -0.257 0.000 1.153 83 A HN 0.398 nan 8.150 nan 0.000 0.497 84 P HA 0.455 nan 4.420 nan 0.000 0.282 84 P C -0.622 176.686 177.300 0.013 0.000 1.259 84 P CA -0.319 62.850 63.100 0.116 0.000 0.826 84 P CB 1.526 33.431 31.700 0.343 0.000 1.064 85 E N 0.223 120.507 120.200 0.139 0.000 2.212 85 E HA 0.396 4.746 4.350 -0.000 0.000 0.270 85 E C -0.794 175.886 176.600 0.133 0.000 0.956 85 E CA -0.676 55.798 56.400 0.124 0.000 0.825 85 E CB 0.987 30.777 29.700 0.150 0.000 1.167 85 E HN 0.327 nan 8.360 nan 0.000 0.400 86 F N 1.675 121.664 119.950 0.065 0.000 2.396 86 F HA 0.272 4.799 4.527 0.000 0.000 0.343 86 F C 0.401 176.138 175.800 -0.105 0.000 1.104 86 F CA 0.351 58.375 58.000 0.040 0.000 1.161 86 F CB 1.096 40.085 39.000 -0.018 0.000 1.146 86 F HN 0.269 nan 8.300 nan 0.000 0.522 87 Q N 3.390 123.141 119.800 -0.082 0.000 2.617 87 Q HA 0.269 4.609 4.340 -0.000 0.000 0.270 87 Q C -2.742 173.030 176.000 -0.381 0.000 0.967 87 Q CA -1.989 53.593 55.803 -0.368 0.000 0.887 87 Q CB 2.627 30.936 28.738 -0.715 0.000 1.516 87 Q HN 0.219 nan 8.270 nan 0.000 0.395 88 P HA 0.015 nan 4.420 nan 0.000 0.269 88 P C 0.347 177.578 177.300 -0.115 0.000 1.215 88 P CA -0.129 62.914 63.100 -0.095 0.000 0.780 88 P CB 0.526 32.190 31.700 -0.060 0.000 0.898 89 I N 2.904 123.490 120.570 0.028 0.000 2.248 89 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 89 I C 1.433 177.604 176.117 0.090 0.000 1.107 89 I CA 1.948 63.324 61.300 0.125 0.000 1.373 89 I CB -0.641 37.411 38.000 0.088 0.000 1.055 89 I HN 0.396 nan 8.210 nan 0.000 0.418 90 D N -0.722 119.696 120.400 0.029 0.000 2.363 90 D HA -0.150 4.490 4.640 -0.000 0.000 0.220 90 D C 1.438 177.745 176.300 0.011 0.000 0.994 90 D CA 0.510 54.526 54.000 0.026 0.000 0.890 90 D CB -0.259 40.550 40.800 0.014 0.000 0.906 90 D HN 0.313 nan 8.370 nan 0.000 0.530 91 K N -0.174 120.201 120.400 -0.042 0.000 2.352 91 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 91 K C 0.433 177.012 176.600 -0.036 0.000 1.038 91 K CA -0.202 56.044 56.287 -0.068 0.000 1.023 91 K CB -0.081 32.339 32.500 -0.133 0.000 0.840 91 K HN 0.307 nan 8.250 nan 0.000 0.519 92 Y N 0.674 120.993 120.300 0.033 0.000 2.330 92 Y HA 0.216 4.766 4.550 0.000 0.000 0.341 92 Y C 0.855 176.781 175.900 0.043 0.000 1.278 92 Y CA -0.780 57.346 58.100 0.044 0.000 1.453 92 Y CB 0.702 39.183 38.460 0.035 0.000 1.342 92 Y HN -0.078 nan 8.280 nan 0.000 0.590 93 A N 0.849 123.828 122.820 0.265 0.000 2.325 93 A HA 0.439 4.759 4.320 -0.000 0.000 0.333 93 A C 0.603 178.273 177.584 0.145 0.000 1.155 93 A CA -0.704 51.427 52.037 0.157 0.000 0.814 93 A CB 0.850 19.927 19.000 0.128 0.000 1.206 93 A HN 0.690 nan 8.150 nan 0.000 0.482 94 V N 1.683 121.661 119.914 0.107 0.000 2.469 94 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 94 V C 3.005 179.158 176.094 0.098 0.000 1.064 94 V CA 2.947 65.308 62.300 0.101 0.000 1.066 94 V CB -1.414 30.456 31.823 0.078 0.000 0.667 94 V HN 1.075 nan 8.190 nan 0.000 0.461 95 E N -0.275 119.975 120.200 0.084 0.000 2.265 95 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 95 E C 1.744 178.400 176.600 0.093 0.000 0.996 95 E CA 1.486 57.929 56.400 0.071 0.000 0.832 95 E CB -0.553 29.188 29.700 0.069 0.000 0.756 95 E HN 0.722 nan 8.360 nan 0.000 0.491 96 D N -1.263 119.211 120.400 0.123 0.000 2.183 96 D HA -0.070 4.569 4.640 -0.000 0.000 0.203 96 D C 1.618 177.959 176.300 0.068 0.000 0.969 96 D CA 0.974 55.064 54.000 0.150 0.000 0.842 96 D CB -0.207 40.706 40.800 0.187 0.000 0.957 96 D HN 0.540 nan 8.370 nan 0.000 0.484 97 Y N 1.883 122.092 120.300 -0.152 0.000 2.243 97 Y HA 0.033 4.583 4.550 0.000 0.000 0.293 97 Y C 2.165 177.943 175.900 -0.203 0.000 1.124 97 Y CA 0.953 58.917 58.100 -0.226 0.000 1.159 97 Y CB -0.065 38.282 38.460 -0.189 0.000 1.008 97 Y HN -0.196 nan 8.280 nan 0.000 0.527 98 R N -0.630 119.797 120.500 -0.122 0.000 2.081 98 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 98 R C 2.480 178.655 176.300 -0.209 0.000 1.131 98 R CA 1.238 57.216 56.100 -0.204 0.000 0.960 98 R CB -0.926 29.319 30.300 -0.092 0.000 0.856 98 R HN 0.463 nan 8.270 nan 0.000 0.436 99 G N 0.702 109.431 108.800 -0.117 0.000 2.418 99 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 99 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 99 G C 1.558 176.156 174.900 -0.503 0.000 1.158 99 G CA 0.796 45.855 45.100 -0.067 0.000 0.771 99 G HN 0.408 nan 8.290 nan 0.000 0.545 100 A N 0.168 122.447 122.820 -0.902 0.000 1.877 100 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 100 A C 2.605 179.758 177.584 -0.720 0.000 1.186 100 A CA 1.905 53.127 52.037 -1.359 0.000 0.620 100 A CB -0.724 17.804 19.000 -0.787 0.000 0.822 100 A HN 0.262 nan 8.150 nan 0.000 0.443 101 V N -0.025 119.548 119.914 -0.567 0.000 2.407 101 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 101 V C 2.586 178.485 176.094 -0.326 0.000 1.055 101 V CA 2.417 64.440 62.300 -0.462 0.000 1.049 101 V CB -0.675 30.816 31.823 -0.554 0.000 0.662 101 V HN 0.731 nan 8.190 nan 0.000 0.455 102 E N 0.751 120.782 120.200 -0.280 0.000 2.072 102 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 102 E C 2.102 178.619 176.600 -0.138 0.000 0.985 102 E CA 1.649 57.944 56.400 -0.175 0.000 0.801 102 E CB -0.399 29.233 29.700 -0.115 0.000 0.750 102 E HN 0.520 nan 8.360 nan 0.000 0.452 103 A N -0.197 122.535 122.820 -0.146 0.000 1.970 103 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 103 A C 2.041 179.569 177.584 -0.093 0.000 1.170 103 A CA 1.032 53.038 52.037 -0.051 0.000 0.645 103 A CB -0.232 18.853 19.000 0.140 0.000 0.816 103 A HN 0.314 nan 8.150 nan 0.000 0.447 104 L N -1.972 119.139 121.223 -0.186 0.000 2.556 104 L HA 0.113 4.453 4.340 -0.000 0.000 0.226 104 L C 2.312 179.071 176.870 -0.184 0.000 1.089 104 L CA 0.374 55.107 54.840 -0.178 0.000 0.864 104 L CB 0.002 41.911 42.059 -0.250 0.000 1.067 104 L HN 0.386 nan 8.230 nan 0.000 0.477 105 Q N -0.600 119.086 119.800 -0.189 0.000 2.644 105 Q HA 0.126 4.466 4.340 -0.000 0.000 0.220 105 Q C 2.140 178.071 176.000 -0.115 0.000 0.866 105 Q CA 0.057 55.768 55.803 -0.153 0.000 0.915 105 Q CB 0.577 29.213 28.738 -0.169 0.000 1.191 105 Q HN 0.186 nan 8.270 nan 0.000 0.641 106 I N 1.487 121.976 120.570 -0.135 0.000 2.226 106 I HA -0.223 3.946 4.170 -0.000 0.000 0.245 106 I C 2.426 178.530 176.117 -0.022 0.000 1.100 106 I CA 1.377 62.622 61.300 -0.091 0.000 1.374 106 I CB -0.970 36.956 38.000 -0.123 0.000 1.057 106 I HN 0.180 nan 8.210 nan 0.000 0.413 107 R N 2.575 123.030 120.500 -0.074 0.000 2.082 107 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 107 R C -0.573 175.657 176.300 -0.117 0.000 1.136 107 R CA 2.104 58.155 56.100 -0.083 0.000 0.935 107 R CB -2.031 28.209 30.300 -0.100 0.000 0.842 107 R HN 0.225 nan 8.270 nan 0.000 0.430 108 P HA -0.158 nan 4.420 nan 0.000 0.217 108 P C 1.371 178.555 177.300 -0.193 0.000 1.150 108 P CA 1.151 64.005 63.100 -0.410 0.000 0.832 108 P CB -0.301 30.822 31.700 -0.961 0.000 0.787 109 F N 1.653 121.491 119.950 -0.188 0.000 2.134 109 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 109 F C 2.396 178.172 175.800 -0.040 0.000 1.097 109 F CA 1.734 59.702 58.000 -0.053 0.000 1.264 109 F CB -0.864 38.105 39.000 -0.052 0.000 1.001 109 F HN -0.088 nan 8.300 nan 0.000 0.479 110 A N 0.528 123.457 122.820 0.183 0.000 1.940 110 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 110 A C 2.268 179.835 177.584 -0.029 0.000 1.176 110 A CA 1.921 54.012 52.037 0.090 0.000 0.631 110 A CB -1.162 17.875 19.000 0.060 0.000 0.814 110 A HN 0.513 nan 8.150 nan 0.000 0.446 111 L N -0.788 120.402 121.223 -0.055 0.000 2.072 111 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 111 L C 2.480 179.317 176.870 -0.056 0.000 1.079 111 L CA 0.930 55.736 54.840 -0.056 0.000 0.752 111 L CB -0.498 41.523 42.059 -0.063 0.000 0.906 111 L HN 0.234 nan 8.230 nan 0.000 0.436 112 V N 0.128 120.003 119.914 -0.064 0.000 2.427 112 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 112 V C 2.295 178.277 176.094 -0.186 0.000 1.051 112 V CA 1.874 64.123 62.300 -0.086 0.000 1.048 112 V CB -0.821 30.971 31.823 -0.051 0.000 0.666 112 V HN 0.580 nan 8.190 nan 0.000 0.456 113 N N 0.756 119.288 118.700 -0.281 0.000 2.205 113 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 113 N C 1.678 177.108 175.510 -0.132 0.000 1.015 113 N CA 1.683 54.573 53.050 -0.268 0.000 0.862 113 N CB 0.072 38.410 38.487 -0.250 0.000 0.986 113 N HN 0.491 nan 8.380 nan 0.000 0.429 114 A N 0.007 122.772 122.820 -0.092 0.000 2.081 114 A HA 0.109 4.429 4.320 -0.000 0.000 0.214 114 A C 1.943 179.495 177.584 -0.053 0.000 1.158 114 A CA 0.330 52.333 52.037 -0.056 0.000 0.724 114 A CB 0.045 19.025 19.000 -0.034 0.000 0.826 114 A HN 0.220 nan 8.150 nan 0.000 0.463 115 V N -1.148 118.730 119.914 -0.060 0.000 3.565 115 V HA 0.228 4.348 4.120 -0.000 0.000 0.260 115 V C 2.376 178.427 176.094 -0.071 0.000 1.231 115 V CA 1.222 63.493 62.300 -0.048 0.000 1.100 115 V CB 0.028 31.835 31.823 -0.025 0.000 0.807 115 V HN 0.515 nan 8.190 nan 0.000 0.454 116 A N 0.972 123.730 122.820 -0.103 0.000 1.892 116 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 116 A C 2.542 180.032 177.584 -0.156 0.000 1.188 116 A CA 2.769 54.723 52.037 -0.139 0.000 0.631 116 A CB -1.036 17.861 19.000 -0.171 0.000 0.822 116 A HN 0.849 nan 8.150 nan 0.000 0.447 117 S N 0.762 116.380 115.700 -0.137 0.000 2.359 117 S HA -0.352 4.118 4.470 -0.000 0.000 0.224 117 S C 2.107 176.641 174.600 -0.110 0.000 1.035 117 S CA 1.717 59.834 58.200 -0.137 0.000 1.018 117 S CB -0.943 62.197 63.200 -0.099 0.000 0.876 117 S HN 0.849 nan 8.310 nan 0.000 0.448 118 Q N 0.837 120.592 119.800 -0.074 0.000 2.124 118 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 118 Q C 2.282 178.252 176.000 -0.048 0.000 0.977 118 Q CA 1.464 57.238 55.803 -0.048 0.000 0.850 118 Q CB -0.598 28.125 28.738 -0.025 0.000 0.901 118 Q HN 0.565 nan 8.270 nan 0.000 0.429 119 M N 0.725 120.287 119.600 -0.063 0.000 2.132 119 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 119 M C 2.066 178.325 176.300 -0.069 0.000 1.065 119 M CA 1.633 56.899 55.300 -0.056 0.000 1.122 119 M CB -0.123 32.437 32.600 -0.067 0.000 1.365 119 M HN 0.141 nan 8.290 nan 0.000 0.411 120 K N 0.553 120.862 120.400 -0.152 0.000 2.097 120 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 120 K C 1.933 178.487 176.600 -0.077 0.000 1.049 120 K CA 1.251 57.391 56.287 -0.246 0.000 0.933 120 K CB -0.106 31.993 32.500 -0.669 0.000 0.717 120 K HN 0.293 nan 8.250 nan 0.000 0.442 121 K N 0.525 120.881 120.400 -0.073 0.000 2.097 121 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 121 K C 1.961 178.572 176.600 0.018 0.000 1.050 121 K CA 1.128 57.406 56.287 -0.014 0.000 0.938 121 K CB 0.029 32.513 32.500 -0.026 0.000 0.718 121 K HN 0.086 nan 8.250 nan 0.000 0.442 122 R N 0.746 121.251 120.500 0.009 0.000 2.275 122 R HA 0.084 4.424 4.340 -0.000 0.000 0.199 122 R C 0.002 176.322 176.300 0.033 0.000 0.989 122 R CA 0.164 56.275 56.100 0.019 0.000 1.016 122 R CB 0.068 30.376 30.300 0.014 0.000 0.918 122 R HN 0.064 nan 8.270 nan 0.000 0.473 123 K N 1.413 121.846 120.400 0.055 0.000 3.148 123 K HA -0.166 4.154 4.320 -0.000 0.000 0.267 123 K C -1.030 175.587 176.600 0.027 0.000 0.996 123 K CA 0.964 57.298 56.287 0.079 0.000 0.737 123 K CB -1.386 31.159 32.500 0.075 0.000 1.308 123 K HN 0.443 nan 8.250 nan 0.000 0.470 124 S N -1.709 113.994 115.700 0.004 0.000 2.548 124 S HA 0.791 5.261 4.470 -0.000 0.000 0.278 124 S C -0.327 174.251 174.600 -0.036 0.000 1.150 124 S CA -0.239 57.949 58.200 -0.021 0.000 0.907 124 S CB 2.587 65.795 63.200 0.013 0.000 1.108 124 S HN 0.786 nan 8.310 nan 0.000 0.459 125 G N 1.364 110.105 108.800 -0.099 0.000 2.339 125 G HA2 0.483 4.443 3.960 -0.000 0.000 0.302 125 G HA3 0.483 4.443 3.960 -0.000 0.000 0.302 125 G C -2.297 172.448 174.900 -0.257 0.000 1.425 125 G CA -0.884 44.178 45.100 -0.063 0.000 0.899 125 G HN 1.019 nan 8.290 nan 0.000 0.619 126 H N -1.082 117.993 119.070 0.010 0.000 2.771 126 H HA 0.687 5.243 4.556 -0.000 0.000 0.361 126 H C -0.367 174.967 175.328 0.010 0.000 1.108 126 H CA -0.477 55.585 56.048 0.024 0.000 1.201 126 H CB 1.959 31.774 29.762 0.088 0.000 1.681 126 H HN 0.520 nan 8.280 nan 0.000 0.534 127 I N 4.337 124.947 120.570 0.067 0.000 2.436 127 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 127 I C -0.730 175.416 176.117 0.049 0.000 1.010 127 I CA -0.444 60.865 61.300 0.016 0.000 1.098 127 I CB 1.593 39.517 38.000 -0.126 0.000 1.266 127 I HN 0.383 nan 8.210 nan 0.000 0.434 128 I N 6.123 126.776 120.570 0.138 0.000 2.478 128 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 128 I C -0.846 175.475 176.117 0.339 0.000 1.042 128 I CA -0.320 61.095 61.300 0.192 0.000 1.067 128 I CB 1.730 39.824 38.000 0.156 0.000 1.233 128 I HN 0.378 nan 8.210 nan 0.000 0.431 129 F N 5.865 125.867 119.950 0.088 0.000 2.420 129 F HA 0.481 5.008 4.527 -0.000 0.000 0.342 129 F C 0.151 175.994 175.800 0.071 0.000 1.113 129 F CA -1.183 56.858 58.000 0.067 0.000 1.059 129 F CB 1.867 40.907 39.000 0.065 0.000 1.128 129 F HN 0.141 nan 8.300 nan 0.000 0.475 130 I N 3.663 124.376 120.570 0.240 0.000 2.297 130 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 130 I C 0.732 177.022 176.117 0.287 0.000 1.033 130 I CA -0.084 61.306 61.300 0.151 0.000 1.253 130 I CB 0.502 38.493 38.000 -0.014 0.000 1.396 130 I HN 0.673 nan 8.210 nan 0.000 0.476 131 T N 2.276 117.006 114.554 0.293 0.000 2.281 131 T HA 0.473 4.823 4.350 -0.000 0.000 0.180 131 T C 0.468 175.411 174.700 0.406 0.000 0.683 131 T CA -0.356 61.928 62.100 0.306 0.000 1.735 131 T CB 1.107 70.113 68.868 0.230 0.000 3.036 131 T HN 0.464 nan 8.240 nan 0.000 0.399 132 S N -1.550 114.354 115.700 0.339 0.000 2.552 132 S HA 0.602 5.072 4.470 -0.000 0.000 0.272 132 S C -0.133 174.724 174.600 0.428 0.000 1.150 132 S CA -0.170 58.246 58.200 0.360 0.000 0.849 132 S CB 1.117 64.463 63.200 0.243 0.000 1.113 132 S HN 1.058 nan 8.310 nan 0.000 0.458 133 A N 1.626 124.659 122.820 0.355 0.000 2.275 133 A HA 0.204 4.524 4.320 -0.000 0.000 0.212 133 A C 1.813 179.486 177.584 0.149 0.000 1.201 133 A CA 1.136 53.397 52.037 0.374 0.000 0.843 133 A CB -1.037 18.134 19.000 0.286 0.000 0.873 133 A HN 1.238 nan 8.150 nan 0.000 0.492 134 T N -1.425 113.171 114.554 0.070 0.000 2.803 134 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 134 T C -0.405 174.303 174.700 0.015 0.000 1.052 134 T CA 1.550 63.620 62.100 -0.050 0.000 1.136 134 T CB -1.437 67.418 68.868 -0.021 0.000 0.864 134 T HN 0.325 nan 8.240 nan 0.000 0.467 135 P HA 0.045 nan 4.420 nan 0.000 0.220 135 P C 1.126 178.391 177.300 -0.059 0.000 1.148 135 P CA 0.483 63.617 63.100 0.056 0.000 0.803 135 P CB -0.260 31.547 31.700 0.179 0.000 0.782 136 F N 0.177 119.907 119.950 -0.366 0.000 2.259 136 F HA 0.178 4.705 4.527 -0.000 0.000 0.298 136 F C 1.133 176.720 175.800 -0.354 0.000 1.088 136 F CA 1.340 59.005 58.000 -0.557 0.000 1.358 136 F CB -0.155 38.165 39.000 -1.133 0.000 1.040 136 F HN -0.176 nan 8.300 nan 0.000 0.505 137 G N 1.334 110.125 108.800 -0.014 0.000 3.446 137 G HA2 0.372 4.332 3.960 -0.000 0.000 0.314 137 G HA3 0.372 4.332 3.960 -0.000 0.000 0.314 137 G C -2.992 171.855 174.900 -0.089 0.000 1.539 137 G CA -0.927 44.109 45.100 -0.107 0.000 0.848 137 G HN -0.099 nan 8.290 nan 0.000 0.488 138 P HA 0.088 nan 4.420 nan 0.000 0.268 138 P C -0.006 177.358 177.300 0.107 0.000 1.204 138 P CA -0.100 62.995 63.100 -0.008 0.000 0.768 138 P CB 0.716 32.441 31.700 0.042 0.000 0.842 139 W N 3.309 124.755 121.300 0.244 0.000 2.283 139 W HA 0.244 4.904 4.660 -0.000 0.000 0.341 139 W C 0.830 177.485 176.519 0.226 0.000 1.206 139 W CA -0.455 57.045 57.345 0.258 0.000 1.294 139 W CB 0.417 30.093 29.460 0.360 0.000 1.154 139 W HN 0.341 nan 8.180 nan 0.000 0.613 140 K N 0.671 121.329 120.400 0.430 0.000 2.202 140 K HA 0.175 4.495 4.320 -0.000 0.000 0.264 140 K C 0.089 176.897 176.600 0.347 0.000 1.010 140 K CA -0.111 56.352 56.287 0.293 0.000 0.940 140 K CB 0.949 33.562 32.500 0.188 0.000 0.983 140 K HN 0.642 nan 8.250 nan 0.000 0.475 141 E N -0.135 120.236 120.200 0.285 0.000 2.957 141 E HA -0.177 4.173 4.350 -0.000 0.000 0.287 141 E C -0.554 176.285 176.600 0.398 0.000 0.976 141 E CA 0.547 57.127 56.400 0.300 0.000 0.907 141 E CB -0.922 28.926 29.700 0.248 0.000 1.456 141 E HN 0.507 nan 8.360 nan 0.000 0.421 142 L N -0.289 121.142 121.223 0.347 0.000 3.313 142 L HA 0.208 4.548 4.340 -0.000 0.000 0.320 142 L C 1.438 178.431 176.870 0.204 0.000 1.304 142 L CA 0.751 55.712 54.840 0.202 0.000 0.920 142 L CB 0.542 42.652 42.059 0.085 0.000 1.357 142 L HN 0.166 nan 8.230 nan 0.000 0.602 143 S N -2.339 113.487 115.700 0.209 0.000 2.382 143 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 143 S C 1.838 176.381 174.600 -0.096 0.000 1.027 143 S CA 1.723 59.957 58.200 0.056 0.000 0.991 143 S CB -0.826 62.393 63.200 0.031 0.000 0.823 143 S HN 0.645 nan 8.310 nan 0.000 0.469 144 T N -0.771 113.647 114.554 -0.227 0.000 2.668 144 T HA -0.167 4.183 4.350 -0.000 0.000 0.262 144 T C 1.700 176.431 174.700 0.051 0.000 1.045 144 T CA 1.257 63.233 62.100 -0.208 0.000 1.152 144 T CB -1.236 67.408 68.868 -0.372 0.000 0.864 144 T HN 0.446 nan 8.240 nan 0.000 0.419 145 Y N 2.522 122.788 120.300 -0.057 0.000 2.128 145 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 145 Y C 2.739 178.630 175.900 -0.016 0.000 1.154 145 Y CA 2.234 60.315 58.100 -0.032 0.000 1.149 145 Y CB -0.907 37.540 38.460 -0.022 0.000 0.976 145 Y HN 0.258 nan 8.280 nan 0.000 0.505 146 T N -0.363 114.286 114.554 0.159 0.000 2.708 146 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 146 T C 2.123 176.831 174.700 0.012 0.000 1.037 146 T CA 2.052 64.204 62.100 0.087 0.000 1.146 146 T CB -0.737 68.209 68.868 0.130 0.000 0.865 146 T HN 0.597 nan 8.240 nan 0.000 0.435 147 S N 2.032 117.753 115.700 0.036 0.000 2.383 147 S HA 0.049 4.519 4.470 -0.000 0.000 0.227 147 S C 2.429 177.050 174.600 0.036 0.000 1.026 147 S CA 0.871 59.106 58.200 0.057 0.000 0.981 147 S CB -0.641 62.614 63.200 0.092 0.000 0.818 147 S HN 0.507 nan 8.310 nan 0.000 0.472 148 A N 2.812 125.627 122.820 -0.008 0.000 1.877 148 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 148 A C 2.380 179.876 177.584 -0.147 0.000 1.186 148 A CA 1.169 53.130 52.037 -0.127 0.000 0.620 148 A CB -0.549 18.302 19.000 -0.249 0.000 0.822 148 A HN 0.381 nan 8.150 nan 0.000 0.443 149 R N -0.230 120.145 120.500 -0.209 0.000 2.105 149 R HA -0.088 4.251 4.340 -0.000 0.000 0.239 149 R C 2.369 178.676 176.300 0.013 0.000 1.135 149 R CA 1.422 57.436 56.100 -0.143 0.000 0.967 149 R CB -1.256 28.921 30.300 -0.206 0.000 0.861 149 R HN 0.545 nan 8.270 nan 0.000 0.442 150 A N 0.490 123.332 122.820 0.036 0.000 1.933 150 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 150 A C 2.431 180.061 177.584 0.077 0.000 1.175 150 A CA 1.771 53.865 52.037 0.096 0.000 0.628 150 A CB -1.001 18.050 19.000 0.085 0.000 0.814 150 A HN 0.413 nan 8.150 nan 0.000 0.444 151 G N -0.469 108.351 108.800 0.034 0.000 2.418 151 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 151 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 151 G C 1.712 176.648 174.900 0.061 0.000 1.158 151 G CA 1.424 46.540 45.100 0.027 0.000 0.771 151 G HN 0.796 nan 8.290 nan 0.000 0.545 152 A N -0.157 122.697 122.820 0.056 0.000 1.930 152 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 152 A C 2.568 180.297 177.584 0.241 0.000 1.175 152 A CA 1.693 53.805 52.037 0.125 0.000 0.627 152 A CB -0.893 18.133 19.000 0.043 0.000 0.815 152 A HN 0.417 nan 8.150 nan 0.000 0.443 153 C N -1.178 118.224 119.300 0.171 0.000 2.429 153 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 153 C C 3.021 178.070 174.990 0.099 0.000 1.262 153 C CA 1.596 60.699 59.018 0.142 0.000 1.733 153 C CB -1.406 26.418 27.740 0.140 0.000 2.010 153 C HN 0.632 nan 8.230 nan 0.000 0.483 154 T N 1.000 115.612 114.554 0.098 0.000 2.867 154 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 154 T C 1.796 176.539 174.700 0.072 0.000 1.057 154 T CA 0.727 62.867 62.100 0.067 0.000 1.136 154 T CB -0.276 68.629 68.868 0.062 0.000 0.874 154 T HN 0.456 nan 8.240 nan 0.000 0.466 155 L N 0.843 122.146 121.223 0.132 0.000 2.012 155 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 155 L C 2.795 179.729 176.870 0.107 0.000 1.073 155 L CA 1.792 56.742 54.840 0.184 0.000 0.748 155 L CB -0.736 41.518 42.059 0.326 0.000 0.891 155 L HN 0.287 nan 8.230 nan 0.000 0.431 156 A N -0.098 122.756 122.820 0.057 0.000 1.877 156 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 156 A C 2.103 179.568 177.584 -0.198 0.000 1.186 156 A CA 2.003 53.873 52.037 -0.277 0.000 0.620 156 A CB -0.934 17.866 19.000 -0.333 0.000 0.822 156 A HN 0.647 nan 8.150 nan 0.000 0.443 157 N N 0.280 118.918 118.700 -0.103 0.000 2.142 157 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 157 N C 1.951 177.409 175.510 -0.087 0.000 1.023 157 N CA 1.431 54.420 53.050 -0.103 0.000 0.852 157 N CB -0.219 38.229 38.487 -0.065 0.000 0.998 157 N HN 0.361 nan 8.380 nan 0.000 0.424 158 A N 1.678 124.471 122.820 -0.045 0.000 1.902 158 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 158 A C 2.404 179.957 177.584 -0.051 0.000 1.181 158 A CA 0.853 52.873 52.037 -0.028 0.000 0.623 158 A CB -0.737 18.272 19.000 0.014 0.000 0.818 158 A HN 0.341 nan 8.150 nan 0.000 0.443 159 L N 0.564 121.742 121.223 -0.074 0.000 2.131 159 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 159 L C 2.985 179.770 176.870 -0.141 0.000 1.092 159 L CA 1.443 56.220 54.840 -0.106 0.000 0.759 159 L CB -0.471 41.499 42.059 -0.148 0.000 0.903 159 L HN 0.643 nan 8.230 nan 0.000 0.435 160 S N -0.535 115.059 115.700 -0.178 0.000 2.399 160 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 160 S C 1.972 176.484 174.600 -0.146 0.000 1.022 160 S CA 0.667 58.744 58.200 -0.205 0.000 0.983 160 S CB -0.188 62.867 63.200 -0.241 0.000 0.803 160 S HN 0.292 nan 8.310 nan 0.000 0.480 161 K N 1.982 122.317 120.400 -0.108 0.000 2.097 161 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 161 K C 2.341 178.908 176.600 -0.055 0.000 1.049 161 K CA 1.834 58.073 56.287 -0.081 0.000 0.933 161 K CB -0.483 31.981 32.500 -0.059 0.000 0.717 161 K HN 0.939 nan 8.250 nan 0.000 0.442 162 E N 0.478 120.656 120.200 -0.036 0.000 2.190 162 E HA -0.004 4.345 4.350 -0.000 0.000 0.191 162 E C 1.972 178.616 176.600 0.073 0.000 0.978 162 E CA 0.244 56.653 56.400 0.015 0.000 0.839 162 E CB -0.304 29.408 29.700 0.019 0.000 0.787 162 E HN 0.103 nan 8.360 nan 0.000 0.473 163 L N 1.268 122.500 121.223 0.014 0.000 2.478 163 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 163 L C 2.447 179.334 176.870 0.028 0.000 1.140 163 L CA 0.572 55.446 54.840 0.055 0.000 0.842 163 L CB -0.296 41.722 42.059 -0.070 0.000 0.953 163 L HN 0.324 nan 8.230 nan 0.000 0.452 164 G N 0.097 108.866 108.800 -0.051 0.000 2.422 164 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.218 164 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.218 164 G C 1.416 176.257 174.900 -0.097 0.000 1.146 164 G CA 0.662 45.706 45.100 -0.092 0.000 0.769 164 G HN 0.472 nan 8.290 nan 0.000 0.547 165 E N -0.529 119.591 120.200 -0.133 0.000 2.267 165 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 165 E C 1.013 177.320 176.600 -0.489 0.000 0.998 165 E CA 0.651 56.861 56.400 -0.317 0.000 0.830 165 E CB -0.146 29.297 29.700 -0.429 0.000 0.751 165 E HN 0.642 nan 8.360 nan 0.000 0.491 166 Y N -0.096 120.161 120.300 -0.072 0.000 2.571 166 Y HA 0.213 4.763 4.550 0.000 0.000 0.275 166 Y C 0.366 176.216 175.900 -0.083 0.000 1.179 166 Y CA 0.051 58.109 58.100 -0.070 0.000 1.242 166 Y CB 0.098 38.514 38.460 -0.073 0.000 1.126 166 Y HN 0.009 nan 8.280 nan 0.000 0.524 167 N N 1.155 119.845 118.700 -0.017 0.000 2.740 167 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 167 N C -1.244 174.208 175.510 -0.097 0.000 1.062 167 N CA 0.453 53.474 53.050 -0.048 0.000 0.704 167 N CB -1.309 37.160 38.487 -0.031 0.000 0.968 167 N HN 0.428 nan 8.380 nan 0.000 0.547 168 I N 0.319 120.823 120.570 -0.110 0.000 2.390 168 I HA 0.365 4.535 4.170 -0.000 0.000 0.283 168 I C -2.204 173.749 176.117 -0.273 0.000 1.016 168 I CA -1.913 59.266 61.300 -0.201 0.000 1.151 168 I CB 1.709 39.630 38.000 -0.131 0.000 1.293 168 I HN -0.055 nan 8.210 nan 0.000 0.458 169 P HA 0.251 nan 4.420 nan 0.000 0.278 169 P C -0.894 176.003 177.300 -0.671 0.000 1.238 169 P CA -0.284 62.509 63.100 -0.513 0.000 0.794 169 P CB 1.210 32.670 31.700 -0.400 0.000 0.955 170 V N 3.392 122.787 119.914 -0.865 0.000 2.577 170 V HA 0.539 4.659 4.120 -0.000 0.000 0.303 170 V C -0.563 175.049 176.094 -0.803 0.000 1.042 170 V CA -0.314 61.565 62.300 -0.703 0.000 0.872 170 V CB 0.998 32.533 31.823 -0.480 0.000 0.998 170 V HN 0.387 nan 8.190 nan 0.000 0.423 171 F N 1.739 121.610 119.950 -0.130 0.000 2.620 171 F HA 0.916 5.443 4.527 -0.000 0.000 0.320 171 F C 0.220 175.982 175.800 -0.063 0.000 1.069 171 F CA -0.985 57.006 58.000 -0.015 0.000 0.953 171 F CB 2.138 41.260 39.000 0.203 0.000 1.322 171 F HN 0.571 nan 8.300 nan 0.000 0.479 172 A N 1.798 124.763 122.820 0.241 0.000 2.356 172 A HA 0.852 5.171 4.320 -0.000 0.000 0.310 172 A C -1.240 176.474 177.584 0.216 0.000 1.075 172 A CA -0.561 51.580 52.037 0.174 0.000 0.746 172 A CB 0.833 19.880 19.000 0.079 0.000 1.221 172 A HN 0.713 nan 8.150 nan 0.000 0.443 173 I N 2.393 123.069 120.570 0.177 0.000 2.355 173 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 173 I C 0.673 176.866 176.117 0.127 0.000 0.999 173 I CA -0.453 60.923 61.300 0.127 0.000 1.163 173 I CB 2.086 40.092 38.000 0.009 0.000 1.316 173 I HN 0.742 nan 8.210 nan 0.000 0.454 174 G N 7.524 116.411 108.800 0.144 0.000 2.655 174 G HA2 0.606 4.566 3.960 -0.000 0.000 0.334 174 G HA3 0.606 4.566 3.960 -0.000 0.000 0.334 174 G C -2.946 172.155 174.900 0.336 0.000 1.099 174 G CA -1.178 44.101 45.100 0.297 0.000 1.075 174 G HN 0.260 nan 8.290 nan 0.000 0.463 175 P HA 0.407 nan 4.420 nan 0.000 0.280 175 P C -0.717 176.702 177.300 0.199 0.000 1.272 175 P CA -1.026 62.198 63.100 0.207 0.000 0.819 175 P CB 1.716 33.488 31.700 0.120 0.000 1.122 176 N N -0.497 118.234 118.700 0.051 0.000 2.446 176 N HA 0.221 4.961 4.740 -0.000 0.000 0.272 176 N C -1.258 174.079 175.510 -0.289 0.000 1.127 176 N CA -0.452 52.482 53.050 -0.192 0.000 0.896 176 N CB 0.457 38.627 38.487 -0.530 0.000 1.658 176 N HN 0.427 nan 8.380 nan 0.000 0.483 177 Y N -0.790 119.044 120.300 -0.778 0.000 3.929 177 Y HA -0.261 4.289 4.550 0.000 0.000 0.225 177 Y C -0.038 175.512 175.900 -0.584 0.000 1.200 177 Y CA 0.125 57.469 58.100 -1.260 0.000 1.791 177 Y CB -1.233 36.820 38.460 -0.678 0.000 1.561 177 Y HN 0.441 nan 8.280 nan 0.000 0.657 178 L N 1.384 122.495 121.223 -0.187 0.000 2.278 178 L HA 0.303 4.643 4.340 -0.000 0.000 0.287 178 L C 0.731 177.739 176.870 0.231 0.000 1.072 178 L CA -0.403 54.492 54.840 0.091 0.000 0.819 178 L CB 0.316 42.483 42.059 0.180 0.000 1.176 178 L HN 0.276 nan 8.230 nan 0.000 0.435 179 H N 3.276 122.407 119.070 0.102 0.000 3.187 179 H HA 0.004 4.560 4.556 0.000 0.000 0.286 179 H C 0.520 175.969 175.328 0.202 0.000 0.944 179 H CA 0.477 56.628 56.048 0.171 0.000 1.429 179 H CB 0.912 30.755 29.762 0.136 0.000 1.483 179 H HN 0.895 nan 8.280 nan 0.000 0.555 180 S N 2.775 118.638 115.700 0.272 0.000 2.557 180 S HA 0.077 4.546 4.470 -0.000 0.000 0.223 180 S C 0.693 175.284 174.600 -0.014 0.000 0.969 180 S CA 0.060 58.346 58.200 0.143 0.000 0.927 180 S CB 0.289 63.651 63.200 0.271 0.000 0.806 180 S HN 0.940 nan 8.310 nan 0.000 0.489 181 E N 1.360 121.378 120.200 -0.302 0.000 3.361 181 E HA -0.296 4.054 4.350 -0.000 0.000 0.443 181 E C 0.099 176.736 176.600 0.061 0.000 1.573 181 E CA 2.065 58.333 56.400 -0.220 0.000 1.190 181 E CB -1.470 28.087 29.700 -0.237 0.000 1.374 181 E HN 0.466 nan 8.360 nan 0.000 0.442 182 D N 0.235 120.670 120.400 0.060 0.000 2.333 182 D HA 0.052 4.692 4.640 -0.000 0.000 0.208 182 D C 0.592 176.966 176.300 0.123 0.000 0.984 182 D CA 0.463 54.520 54.000 0.095 0.000 0.873 182 D CB 0.191 41.042 40.800 0.085 0.000 0.935 182 D HN 0.040 nan 8.370 nan 0.000 0.521 183 S N 1.614 117.404 115.700 0.150 0.000 2.565 183 S HA 0.133 4.603 4.470 -0.000 0.000 0.276 183 S C -1.699 172.984 174.600 0.139 0.000 1.326 183 S CA -1.246 57.100 58.200 0.245 0.000 1.045 183 S CB 1.507 64.922 63.200 0.359 0.000 0.918 183 S HN -0.083 nan 8.310 nan 0.000 0.505 184 P HA 0.074 nan 4.420 nan 0.000 0.249 184 P C -0.794 176.261 177.300 -0.408 0.000 1.229 184 P CA 0.347 63.330 63.100 -0.196 0.000 0.788 184 P CB -0.132 31.367 31.700 -0.335 0.000 1.072 185 Y N -0.207 119.889 120.300 -0.340 0.000 2.593 185 Y HA 0.348 4.898 4.550 0.000 0.000 0.331 185 Y C 0.667 176.285 175.900 -0.471 0.000 0.986 185 Y CA -0.531 56.979 58.100 -0.982 0.000 1.262 185 Y CB 0.148 37.904 38.460 -1.174 0.000 1.098 185 Y HN -0.212 nan 8.280 nan 0.000 0.506 186 F N -0.160 119.895 119.950 0.175 0.000 2.856 186 F HA 0.281 4.808 4.527 -0.000 0.000 0.338 186 F C -0.644 174.921 175.800 -0.391 0.000 1.100 186 F CA -0.673 57.234 58.000 -0.155 0.000 1.150 186 F CB 0.486 39.304 39.000 -0.303 0.000 1.101 186 F HN 0.273 nan 8.300 nan 0.000 0.548 187 Y N 2.642 123.036 120.300 0.156 0.000 2.662 187 Y HA 0.344 4.894 4.550 -0.000 0.000 0.358 187 Y C -2.541 173.563 175.900 0.340 0.000 1.041 187 Y CA -3.111 54.999 58.100 0.015 0.000 1.184 187 Y CB 0.324 38.660 38.460 -0.206 0.000 1.114 187 Y HN -0.178 nan 8.280 nan 0.000 0.650 188 P HA 0.045 nan 4.420 nan 0.000 0.272 188 P C 0.689 178.289 177.300 0.500 0.000 1.230 188 P CA 0.070 63.417 63.100 0.412 0.000 0.788 188 P CB 1.799 33.647 31.700 0.247 0.000 0.949 189 T N -0.192 114.633 114.554 0.451 0.000 2.665 189 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 189 T C 0.623 175.448 174.700 0.207 0.000 1.035 189 T CA 1.578 63.914 62.100 0.393 0.000 1.151 189 T CB -0.364 68.712 68.868 0.345 0.000 0.862 189 T HN 0.521 nan 8.240 nan 0.000 0.438 190 E N 1.759 122.042 120.200 0.138 0.000 2.115 190 E HA 0.209 4.559 4.350 -0.000 0.000 0.282 190 E C -1.951 174.626 176.600 -0.038 0.000 0.987 190 E CA -2.348 54.057 56.400 0.009 0.000 0.797 190 E CB 1.412 31.109 29.700 -0.004 0.000 1.086 190 E HN 0.282 nan 8.360 nan 0.000 0.397 191 P HA 0.133 nan 4.420 nan 0.000 0.282 191 P C 0.412 177.444 177.300 -0.448 0.000 1.373 191 P CA -0.118 62.706 63.100 -0.461 0.000 1.001 191 P CB 0.137 31.341 31.700 -0.826 0.000 1.489 192 W N 1.511 122.812 121.300 0.001 0.000 2.421 192 W HA 0.061 4.721 4.660 -0.000 0.000 0.270 192 W C 2.010 178.591 176.519 0.103 0.000 1.233 192 W CA 0.896 58.340 57.345 0.164 0.000 1.226 192 W CB -0.362 29.293 29.460 0.326 0.000 1.121 192 W HN -0.026 nan 8.180 nan 0.000 0.579 193 K N -1.084 119.425 120.400 0.181 0.000 2.380 193 K HA 0.072 4.392 4.320 -0.000 0.000 0.198 193 K C 1.858 178.489 176.600 0.051 0.000 1.070 193 K CA 1.143 57.481 56.287 0.086 0.000 1.040 193 K CB 0.389 32.886 32.500 -0.006 0.000 0.903 193 K HN 0.096 nan 8.250 nan 0.000 0.549 194 T N -1.477 113.089 114.554 0.020 0.000 2.990 194 T HA 0.008 4.358 4.350 -0.000 0.000 0.237 194 T C 0.917 175.604 174.700 -0.022 0.000 1.009 194 T CA -0.027 62.068 62.100 -0.008 0.000 1.195 194 T CB -0.481 68.369 68.868 -0.030 0.000 0.885 194 T HN -0.046 nan 8.240 nan 0.000 0.424 195 N N 3.240 121.892 118.700 -0.080 0.000 2.440 195 N HA 0.054 4.794 4.740 -0.000 0.000 0.265 195 N C -1.878 173.654 175.510 0.035 0.000 1.239 195 N CA -1.149 51.868 53.050 -0.054 0.000 0.909 195 N CB 1.383 39.779 38.487 -0.152 0.000 1.066 195 N HN 0.050 nan 8.380 nan 0.000 0.474 196 P HA -0.168 nan 4.420 nan 0.000 0.216 196 P C 0.566 177.904 177.300 0.064 0.000 1.157 196 P CA 1.498 64.626 63.100 0.046 0.000 0.880 196 P CB 0.324 32.039 31.700 0.025 0.000 0.791 197 E N -1.994 118.241 120.200 0.058 0.000 2.077 197 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 197 E C 1.942 178.546 176.600 0.006 0.000 0.989 197 E CA 1.299 57.708 56.400 0.014 0.000 0.800 197 E CB -0.837 28.834 29.700 -0.048 0.000 0.746 197 E HN 0.463 nan 8.360 nan 0.000 0.452 198 H N -0.963 118.064 119.070 -0.072 0.000 2.395 198 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 198 H C 1.965 177.427 175.328 0.222 0.000 1.070 198 H CA 1.166 57.186 56.048 -0.048 0.000 1.356 198 H CB -0.211 29.277 29.762 -0.458 0.000 1.401 198 H HN -0.023 nan 8.280 nan 0.000 0.524 199 V N 0.615 120.681 119.914 0.252 0.000 2.343 199 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 199 V C 2.529 178.719 176.094 0.160 0.000 1.051 199 V CA 1.684 64.106 62.300 0.203 0.000 1.036 199 V CB -0.965 30.931 31.823 0.121 0.000 0.654 199 V HN 0.576 nan 8.190 nan 0.000 0.451 200 A N -0.555 122.344 122.820 0.132 0.000 1.930 200 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 200 A C 2.089 179.743 177.584 0.116 0.000 1.175 200 A CA 2.146 54.240 52.037 0.096 0.000 0.627 200 A CB -0.786 18.257 19.000 0.072 0.000 0.815 200 A HN 0.745 nan 8.150 nan 0.000 0.443 201 H N -0.022 119.102 119.070 0.090 0.000 2.290 201 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 201 H C 1.829 177.213 175.328 0.094 0.000 1.087 201 H CA 2.271 58.390 56.048 0.118 0.000 1.291 201 H CB -0.401 29.478 29.762 0.196 0.000 1.369 201 H HN 0.095 nan 8.280 nan 0.000 0.492 202 V N 0.605 120.558 119.914 0.065 0.000 2.392 202 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 202 V C 2.467 178.447 176.094 -0.189 0.000 1.059 202 V CA 2.240 64.440 62.300 -0.167 0.000 1.051 202 V CB -0.581 31.285 31.823 0.071 0.000 0.658 202 V HN 0.329 nan 8.190 nan 0.000 0.455 203 K N 0.456 120.818 120.400 -0.063 0.000 2.147 203 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 203 K C 2.148 178.703 176.600 -0.075 0.000 1.049 203 K CA 1.531 57.787 56.287 -0.051 0.000 0.936 203 K CB -0.220 32.277 32.500 -0.004 0.000 0.722 203 K HN 0.466 nan 8.250 nan 0.000 0.446 204 K N -0.127 120.215 120.400 -0.097 0.000 2.098 204 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 204 K C 1.535 178.068 176.600 -0.111 0.000 1.051 204 K CA 1.222 57.461 56.287 -0.080 0.000 0.957 204 K CB 0.254 32.730 32.500 -0.041 0.000 0.738 204 K HN 0.114 nan 8.250 nan 0.000 0.447 205 V N -0.357 119.423 119.914 -0.223 0.000 3.541 205 V HA 0.101 4.221 4.120 -0.000 0.000 0.267 205 V C 0.495 176.533 176.094 -0.093 0.000 1.213 205 V CA 0.420 62.630 62.300 -0.150 0.000 1.149 205 V CB -0.513 31.204 31.823 -0.177 0.000 0.822 205 V HN 0.320 nan 8.190 nan 0.000 0.462 206 T N -3.138 111.317 114.554 -0.165 0.000 2.856 206 T HA 0.801 5.151 4.350 -0.000 0.000 0.283 206 T C 1.016 175.682 174.700 -0.057 0.000 1.008 206 T CA 0.032 62.079 62.100 -0.089 0.000 0.997 206 T CB 1.917 70.691 68.868 -0.158 0.000 0.992 206 T HN 0.392 nan 8.240 nan 0.000 0.454 207 A N 2.224 125.028 122.820 -0.027 0.000 1.933 207 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 207 A C 2.054 179.622 177.584 -0.026 0.000 1.175 207 A CA 0.992 53.012 52.037 -0.028 0.000 0.628 207 A CB -0.843 18.144 19.000 -0.021 0.000 0.814 207 A HN 0.860 nan 8.150 nan 0.000 0.444 208 L N -1.046 120.163 121.223 -0.023 0.000 2.554 208 L HA -0.028 4.312 4.340 -0.000 0.000 0.226 208 L C 0.254 177.108 176.870 -0.026 0.000 1.137 208 L CA 0.268 55.096 54.840 -0.019 0.000 0.863 208 L CB -0.441 41.611 42.059 -0.011 0.000 0.985 208 L HN 0.506 nan 8.230 nan 0.000 0.451 209 Q N 0.965 120.739 119.800 -0.044 0.000 2.452 209 Q HA -0.220 4.120 4.340 -0.000 0.000 0.318 209 Q C -0.223 175.756 176.000 -0.035 0.000 1.386 209 Q CA 0.585 56.360 55.803 -0.048 0.000 0.872 209 Q CB -1.481 27.240 28.738 -0.029 0.000 1.151 209 Q HN 0.721 nan 8.270 nan 0.000 0.417 210 R N -2.097 118.375 120.500 -0.047 0.000 2.774 210 R HA 0.633 4.973 4.340 -0.000 0.000 0.279 210 R C -1.406 174.875 176.300 -0.030 0.000 1.022 210 R CA -1.207 54.880 56.100 -0.022 0.000 0.855 210 R CB 0.682 30.979 30.300 -0.004 0.000 1.279 210 R HN 0.020 nan 8.270 nan 0.000 0.485 211 L N 0.910 122.131 121.223 -0.002 0.000 2.439 211 L HA 0.508 4.848 4.340 -0.000 0.000 0.261 211 L C 1.056 177.944 176.870 0.031 0.000 1.153 211 L CA -0.183 54.661 54.840 0.006 0.000 0.808 211 L CB 0.999 43.074 42.059 0.026 0.000 1.126 211 L HN 0.889 nan 8.230 nan 0.000 0.460 212 G N -0.128 108.696 108.800 0.041 0.000 2.537 212 G HA2 0.477 4.437 3.960 -0.000 0.000 0.273 212 G HA3 0.477 4.437 3.960 -0.000 0.000 0.273 212 G C -0.301 174.657 174.900 0.097 0.000 1.189 212 G CA -0.219 44.913 45.100 0.052 0.000 0.881 212 G HN 0.615 nan 8.290 nan 0.000 0.535 213 T N -1.639 112.961 114.554 0.075 0.000 2.940 213 T HA 0.335 4.685 4.350 -0.000 0.000 0.288 213 T C 0.903 175.632 174.700 0.047 0.000 1.033 213 T CA -0.704 61.453 62.100 0.094 0.000 1.033 213 T CB 2.012 70.927 68.868 0.078 0.000 1.079 213 T HN 0.307 nan 8.240 nan 0.000 0.496 214 Q N 0.900 120.722 119.800 0.037 0.000 2.170 214 Q HA -0.080 4.260 4.340 -0.000 0.000 0.203 214 Q C 2.768 178.760 176.000 -0.014 0.000 0.976 214 Q CA 2.265 58.067 55.803 -0.002 0.000 0.858 214 Q CB -0.869 27.860 28.738 -0.015 0.000 0.907 214 Q HN 0.958 nan 8.270 nan 0.000 0.433 215 K N 1.438 121.838 120.400 0.000 0.000 2.057 215 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 215 K C 1.800 178.385 176.600 -0.025 0.000 1.049 215 K CA 1.639 57.920 56.287 -0.009 0.000 0.931 215 K CB -0.656 31.847 32.500 0.004 0.000 0.714 215 K HN 0.448 nan 8.250 nan 0.000 0.440 216 E N 0.229 120.417 120.200 -0.021 0.000 2.051 216 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 216 E C 2.126 178.687 176.600 -0.065 0.000 0.991 216 E CA 0.976 57.352 56.400 -0.040 0.000 0.799 216 E CB -0.129 29.557 29.700 -0.024 0.000 0.748 216 E HN 0.348 nan 8.360 nan 0.000 0.449 217 L N 0.932 122.118 121.223 -0.062 0.000 2.017 217 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 217 L C 2.258 179.065 176.870 -0.105 0.000 1.073 217 L CA 2.228 57.012 54.840 -0.094 0.000 0.745 217 L CB -1.242 40.758 42.059 -0.098 0.000 0.894 217 L HN 0.194 nan 8.230 nan 0.000 0.432 218 G N -0.619 108.133 108.800 -0.079 0.000 2.442 218 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 218 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 218 G C 1.405 176.262 174.900 -0.071 0.000 1.141 218 G CA 0.358 45.414 45.100 -0.074 0.000 0.763 218 G HN 0.398 nan 8.290 nan 0.000 0.554 219 E N -0.011 120.148 120.200 -0.068 0.000 2.072 219 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 219 E C 2.497 179.052 176.600 -0.076 0.000 0.985 219 E CA 0.617 56.981 56.400 -0.061 0.000 0.801 219 E CB -0.421 29.237 29.700 -0.071 0.000 0.750 219 E HN 0.404 nan 8.360 nan 0.000 0.452 220 L N 0.698 121.840 121.223 -0.135 0.000 2.017 220 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 220 L C 2.314 179.064 176.870 -0.199 0.000 1.073 220 L CA 1.276 55.994 54.840 -0.204 0.000 0.745 220 L CB -0.583 41.290 42.059 -0.309 0.000 0.894 220 L HN -0.112 nan 8.230 nan 0.000 0.432 221 V N 0.275 120.078 119.914 -0.184 0.000 2.287 221 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 221 V C 2.820 178.819 176.094 -0.159 0.000 1.053 221 V CA 1.842 64.034 62.300 -0.180 0.000 1.027 221 V CB -1.395 30.344 31.823 -0.140 0.000 0.646 221 V HN 0.632 nan 8.190 nan 0.000 0.447 222 A N -0.754 122.007 122.820 -0.099 0.000 1.933 222 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 222 A C 2.104 179.661 177.584 -0.044 0.000 1.175 222 A CA 1.975 53.975 52.037 -0.062 0.000 0.628 222 A CB -0.697 18.303 19.000 -0.001 0.000 0.814 222 A HN 0.540 nan 8.150 nan 0.000 0.444 223 F N 0.725 120.571 119.950 -0.173 0.000 2.102 223 F HA -0.136 4.391 4.527 0.000 0.000 0.298 223 F C 1.870 177.537 175.800 -0.222 0.000 1.105 223 F CA 1.755 59.653 58.000 -0.171 0.000 1.239 223 F CB -0.318 38.571 39.000 -0.185 0.000 0.991 223 F HN 0.138 nan 8.300 nan 0.000 0.474 224 L N -0.147 120.862 121.223 -0.357 0.000 2.093 224 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 224 L C 2.608 179.209 176.870 -0.447 0.000 1.085 224 L CA 1.136 55.640 54.840 -0.560 0.000 0.755 224 L CB -1.106 40.481 42.059 -0.786 0.000 0.904 224 L HN 0.247 nan 8.230 nan 0.000 0.435 225 A N -0.410 122.162 122.820 -0.413 0.000 2.169 225 A HA -0.071 4.249 4.320 -0.000 0.000 0.212 225 A C 2.401 179.669 177.584 -0.527 0.000 1.153 225 A CA 1.018 52.718 52.037 -0.562 0.000 0.756 225 A CB -0.352 18.440 19.000 -0.348 0.000 0.813 225 A HN 0.471 nan 8.150 nan 0.000 0.471 226 S N -1.389 114.104 115.700 -0.346 0.000 2.453 226 S HA 0.280 4.750 4.470 -0.000 0.000 0.231 226 S C 1.551 176.040 174.600 -0.185 0.000 1.005 226 S CA 1.221 59.307 58.200 -0.190 0.000 0.949 226 S CB -0.478 62.626 63.200 -0.159 0.000 0.774 226 S HN 1.847 nan 8.310 nan 0.000 0.510 227 G N 0.303 108.953 108.800 -0.249 0.000 2.143 227 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 227 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 227 G C 0.795 175.661 174.900 -0.057 0.000 0.981 227 G CA 0.439 45.544 45.100 0.008 0.000 0.665 227 G HN 0.595 nan 8.290 nan 0.000 0.528 228 S N -1.566 113.996 115.700 -0.230 0.000 2.470 228 S HA 0.186 4.656 4.470 -0.000 0.000 0.225 228 S C 1.132 175.615 174.600 -0.196 0.000 1.006 228 S CA 1.006 59.072 58.200 -0.224 0.000 0.934 228 S CB 0.477 63.490 63.200 -0.313 0.000 0.778 228 S HN 1.086 nan 8.310 nan 0.000 0.517 229 C N 2.368 121.513 119.300 -0.258 0.000 3.421 229 C HA 0.335 4.795 4.460 -0.000 0.000 0.194 229 C C 0.541 175.623 174.990 0.153 0.000 1.418 229 C CA -0.891 58.106 59.018 -0.034 0.000 1.226 229 C CB -1.102 26.634 27.740 -0.007 0.000 1.875 229 C HN 0.300 nan 8.230 nan 0.000 0.561 230 D N 0.059 120.585 120.400 0.211 0.000 2.264 230 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 230 D C 1.278 177.751 176.300 0.288 0.000 0.966 230 D CA 1.167 55.349 54.000 0.302 0.000 0.864 230 D CB -0.093 40.827 40.800 0.201 0.000 0.933 230 D HN 0.774 nan 8.370 nan 0.000 0.499 231 Y N 0.566 120.939 120.300 0.121 0.000 2.716 231 Y HA -0.045 4.505 4.550 -0.000 0.000 0.302 231 Y C 1.788 177.761 175.900 0.123 0.000 1.160 231 Y CA 0.336 58.490 58.100 0.089 0.000 1.362 231 Y CB 0.035 38.534 38.460 0.066 0.000 0.988 231 Y HN -0.036 nan 8.280 nan 0.000 0.546 232 L N -0.546 120.856 121.223 0.297 0.000 2.592 232 L HA 0.002 4.342 4.340 -0.000 0.000 0.227 232 L C 1.204 178.243 176.870 0.282 0.000 1.127 232 L CA -0.072 54.950 54.840 0.304 0.000 0.884 232 L CB -0.311 42.029 42.059 0.467 0.000 1.065 232 L HN -0.027 nan 8.230 nan 0.000 0.457 233 T N -0.357 114.237 114.554 0.067 0.000 2.923 233 T HA 0.154 4.504 4.350 -0.000 0.000 0.304 233 T C 1.306 175.867 174.700 -0.231 0.000 1.044 233 T CA 1.373 63.286 62.100 -0.311 0.000 1.141 233 T CB 0.508 69.159 68.868 -0.362 0.000 1.023 233 T HN 0.678 nan 8.240 nan 0.000 0.533 234 G N 3.115 111.746 108.800 -0.282 0.000 2.234 234 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.235 234 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.235 234 G C 0.102 174.914 174.900 -0.147 0.000 0.997 234 G CA 0.448 45.431 45.100 -0.195 0.000 0.623 234 G HN 0.983 nan 8.290 nan 0.000 0.514 235 Q N 0.737 120.474 119.800 -0.104 0.000 2.337 235 Q HA 0.512 4.852 4.340 -0.000 0.000 0.270 235 Q C 0.025 175.823 176.000 -0.337 0.000 1.002 235 Q CA 0.140 55.770 55.803 -0.289 0.000 0.888 235 Q CB 1.165 29.580 28.738 -0.539 0.000 1.222 235 Q HN 0.437 nan 8.270 nan 0.000 0.400 236 V N 6.126 125.748 119.914 -0.486 0.000 2.357 236 V HA 0.365 4.485 4.120 -0.000 0.000 0.284 236 V C -0.804 174.811 176.094 -0.798 0.000 1.018 236 V CA -0.493 61.489 62.300 -0.530 0.000 0.841 236 V CB 0.430 31.876 31.823 -0.627 0.000 0.991 236 V HN 0.659 nan 8.190 nan 0.000 0.437 237 F N 3.472 123.162 119.950 -0.432 0.000 2.411 237 F HA 0.401 4.928 4.527 -0.000 0.000 0.355 237 F C 0.098 175.707 175.800 -0.318 0.000 1.117 237 F CA -0.406 57.401 58.000 -0.322 0.000 1.139 237 F CB 0.942 39.855 39.000 -0.146 0.000 1.120 237 F HN 0.471 nan 8.300 nan 0.000 0.493 238 W N 6.115 127.503 121.300 0.147 0.000 2.360 238 W HA 0.383 5.043 4.660 0.000 0.000 0.344 238 W C -0.197 176.361 176.519 0.066 0.000 1.025 238 W CA -0.541 56.845 57.345 0.069 0.000 1.480 238 W CB 0.557 29.967 29.460 -0.083 0.000 1.350 238 W HN 0.313 nan 8.180 nan 0.000 0.382 239 L N 4.254 125.642 121.223 0.277 0.000 2.466 239 L HA 0.305 4.645 4.340 -0.000 0.000 0.248 239 L C 0.775 177.733 176.870 0.146 0.000 1.240 239 L CA 0.128 55.062 54.840 0.157 0.000 1.180 239 L CB -0.066 42.044 42.059 0.085 0.000 1.413 239 L HN 0.648 nan 8.230 nan 0.000 0.406 240 A N 1.298 124.214 122.820 0.159 0.000 2.624 240 A HA 0.424 4.744 4.320 -0.000 0.000 0.287 240 A C 1.222 178.884 177.584 0.130 0.000 1.087 240 A CA 0.306 52.427 52.037 0.140 0.000 0.964 240 A CB 0.297 19.413 19.000 0.193 0.000 1.231 240 A HN 0.695 nan 8.150 nan 0.000 0.551 241 G N -0.747 108.104 108.800 0.085 0.000 2.283 241 G HA2 0.125 4.085 3.960 -0.000 0.000 0.280 241 G HA3 0.125 4.085 3.960 -0.000 0.000 0.280 241 G C 1.543 176.468 174.900 0.042 0.000 1.029 241 G CA 1.136 46.265 45.100 0.048 0.000 0.840 241 G HN 2.207 nan 8.290 nan 0.000 0.505 242 G N -1.782 107.046 108.800 0.047 0.000 2.195 242 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.246 242 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.246 242 G C 0.521 175.426 174.900 0.007 0.000 0.984 242 G CA 0.376 45.480 45.100 0.005 0.000 0.633 242 G HN 2.059 nan 8.290 nan 0.000 0.525 243 F N 4.088 123.982 119.950 -0.094 0.000 2.553 243 F HA 0.581 5.108 4.527 -0.000 0.000 0.356 243 F C -1.477 174.229 175.800 -0.157 0.000 1.142 243 F CA -1.528 56.425 58.000 -0.077 0.000 1.322 243 F CB 0.643 39.653 39.000 0.017 0.000 1.126 243 F HN 0.079 nan 8.300 nan 0.000 0.599 244 P HA 0.215 nan 4.420 nan 0.000 0.292 244 P C -1.162 175.955 177.300 -0.306 0.000 1.283 244 P CA -0.577 61.961 63.100 -0.936 0.000 0.835 244 P CB 1.493 32.513 31.700 -1.135 0.000 1.017 245 M N 3.109 122.624 119.600 -0.143 0.000 2.144 245 M HA 0.307 4.787 4.480 -0.000 0.000 0.356 245 M C 0.160 176.425 176.300 -0.058 0.000 1.217 245 M CA -0.701 54.552 55.300 -0.078 0.000 1.087 245 M CB 0.445 33.018 32.600 -0.046 0.000 1.609 245 M HN 0.239 nan 8.290 nan 0.000 0.467 246 I N 2.198 122.735 120.570 -0.054 0.000 2.365 246 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 246 I C 0.619 176.730 176.117 -0.009 0.000 1.004 246 I CA -0.637 60.645 61.300 -0.030 0.000 1.311 246 I CB 0.774 38.750 38.000 -0.040 0.000 1.401 246 I HN 0.634 nan 8.210 nan 0.000 0.491 247 E N 6.396 126.609 120.200 0.023 0.000 2.493 247 E HA 0.001 4.351 4.350 -0.000 0.000 0.255 247 E C -0.223 176.405 176.600 0.047 0.000 0.999 247 E CA 0.231 56.657 56.400 0.044 0.000 0.934 247 E CB 0.484 30.226 29.700 0.070 0.000 0.940 247 E HN 0.368 nan 8.360 nan 0.000 0.473 248 R N 3.292 123.814 120.500 0.036 0.000 2.549 248 R HA 0.264 4.604 4.340 -0.000 0.000 0.259 248 R C -0.169 176.242 176.300 0.185 0.000 1.095 248 R CA -0.864 55.248 56.100 0.021 0.000 1.148 248 R CB 0.356 30.630 30.300 -0.044 0.000 1.181 248 R HN 0.545 nan 8.270 nan 0.000 0.571 249 W N 1.120 122.422 121.300 0.003 0.000 2.160 249 W HA 0.114 4.774 4.660 -0.000 0.000 0.352 249 W C -1.805 174.716 176.519 0.004 0.000 1.288 249 W CA -1.781 55.566 57.345 0.004 0.000 1.279 249 W CB -1.113 28.349 29.460 0.002 0.000 1.181 249 W HN 0.321 nan 8.180 nan 0.000 0.593 250 P HA 0.206 nan 4.420 nan 0.000 0.266 250 P C 0.773 178.143 177.300 0.116 0.000 1.195 250 P CA 1.853 65.019 63.100 0.110 0.000 0.768 250 P CB 0.476 32.201 31.700 0.041 0.000 0.838 251 G N 1.392 110.242 108.800 0.082 0.000 2.234 251 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 251 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 251 G C 0.122 175.065 174.900 0.072 0.000 0.997 251 G CA -0.241 44.902 45.100 0.071 0.000 0.623 251 G HN 0.461 nan 8.290 nan 0.000 0.514 252 M N 2.522 122.174 119.600 0.087 0.000 2.277 252 M HA 0.442 4.922 4.480 -0.000 0.000 0.350 252 M C -1.014 175.311 176.300 0.040 0.000 1.180 252 M CA -1.584 53.752 55.300 0.060 0.000 1.103 252 M CB 0.723 33.358 32.600 0.057 0.000 1.577 252 M HN 0.193 nan 8.290 nan 0.000 0.459 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.110 63.100 0.017 0.000 0.800 253 P CB 0.000 31.707 31.700 0.011 0.000 0.726