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 2rkw_1_B DATA FIRST_RESID 10 DATA SEQUENCE QIAGPLIFVE KTEPVGYNEI VNIKMGDGTV RRGQVLDSSA DIVVVQVFEX DATA SEQUENCE XXXXXXXXXX XFTGETLKLP ASVDLLGRIL SGSGEPRDGG PRIVPDQLLD DATA SEQUENCE INGAAMNPYA RLPPKDFIQT GISTIDGTNT LVRGQKLPIF SASGLPHNEI DATA SEQUENCE ALQIARQASV PGSESAFAVV FAAMGITNEE AQYFMSDFEK TGALERAVVF DATA SEQUENCE LNLADDPAVE RIVTPRMALT AAEYLAYEHG MHVLVILTDI TNYAEALRQM DATA SEQUENCE GAXXXXXXXX XXXXXXMYTD LATLYERAGI VKGAKGSVTQ IPILSMPGDD DATA SEQUENCE ITHPIPDLSG YITEGQIVVA RELHRKGIYP PINVLPSLSR LMNSGIGAGK DATA SEQUENCE TREDHKAVSD QMYAGYAEGR DLRGLVAIVG KEALSERDTK FLEFADLFED DATA SEQUENCE KFVRQGWNEN RTIEDTLEIG WQILTHLPEN QLGRIDNKYI QKYHPAHR 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.023 176.000 0.039 0.000 1.003 10 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 10 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 11 I N 1.912 122.505 120.570 0.037 0.000 2.676 11 I HA 0.049 4.221 4.170 0.003 0.000 0.259 11 I C 0.987 177.134 176.117 0.051 0.000 1.194 11 I CA 0.717 62.042 61.300 0.042 0.000 1.473 11 I CB 0.082 38.104 38.000 0.037 0.000 1.096 11 I HN 0.195 nan 8.210 nan 0.000 0.443 12 A N 0.212 123.073 122.820 0.067 0.000 2.586 12 A HA 0.300 4.622 4.320 0.003 0.000 0.231 12 A C 1.515 179.129 177.584 0.050 0.000 1.055 12 A CA 0.774 52.857 52.037 0.076 0.000 0.756 12 A CB -0.516 18.568 19.000 0.140 0.000 0.988 12 A HN 0.475 nan 8.150 nan 0.000 0.509 13 G N 1.927 110.744 108.800 0.029 0.000 2.622 13 G HA2 0.303 4.264 3.960 0.003 0.000 0.206 13 G HA3 0.303 4.264 3.960 0.003 0.000 0.206 13 G C -1.481 173.403 174.900 -0.027 0.000 1.458 13 G CA 0.323 45.426 45.100 0.005 0.000 0.919 13 G HN 0.687 nan 8.290 nan 0.000 0.508 14 P HA -0.057 nan 4.420 nan 0.000 0.280 14 P C -0.250 176.971 177.300 -0.132 0.000 1.304 14 P CA 0.672 63.715 63.100 -0.095 0.000 0.892 14 P CB 0.380 32.009 31.700 -0.119 0.000 0.795 15 L N 0.791 121.901 121.223 -0.187 0.000 2.338 15 L HA 0.271 4.613 4.340 0.003 0.000 0.264 15 L C -0.864 175.689 176.870 -0.528 0.000 1.502 15 L CA -0.380 54.278 54.840 -0.304 0.000 0.751 15 L CB 0.006 41.921 42.059 -0.241 0.000 0.926 15 L HN 0.158 nan 8.230 nan 0.000 0.528 16 I N 1.153 121.478 120.570 -0.410 0.000 2.581 16 I HA 0.230 4.401 4.170 0.003 0.000 0.288 16 I C -0.121 175.718 176.117 -0.464 0.000 1.047 16 I CA 0.453 61.541 61.300 -0.353 0.000 1.374 16 I CB 0.712 38.609 38.000 -0.170 0.000 1.423 16 I HN 0.171 nan 8.210 nan 0.000 0.549 17 F N 5.235 125.165 119.950 -0.033 0.000 2.334 17 F HA 0.450 4.978 4.527 0.003 0.000 0.367 17 F C 0.170 175.950 175.800 -0.033 0.000 1.115 17 F CA -0.647 57.335 58.000 -0.030 0.000 1.116 17 F CB 0.653 39.639 39.000 -0.024 0.000 1.230 17 F HN 0.033 nan 8.300 nan 0.000 0.484 18 V N 2.440 122.414 119.914 0.100 0.000 3.134 18 V HA 0.352 4.474 4.120 0.003 0.000 0.313 18 V C -0.110 176.022 176.094 0.064 0.000 1.069 18 V CA -1.005 61.326 62.300 0.052 0.000 1.048 18 V CB 1.738 33.566 31.823 0.009 0.000 1.119 18 V HN 0.726 nan 8.190 nan 0.000 0.461 19 E N 0.921 121.142 120.200 0.035 0.000 2.158 19 E HA 0.388 4.740 4.350 0.003 0.000 0.271 19 E C -0.771 175.838 176.600 0.015 0.000 0.911 19 E CA -0.907 55.509 56.400 0.026 0.000 0.767 19 E CB 1.525 31.235 29.700 0.016 0.000 1.120 19 E HN 0.485 nan 8.360 nan 0.000 0.405 20 K N 2.758 123.165 120.400 0.012 0.000 2.319 20 K HA -0.027 4.295 4.320 0.003 0.000 0.277 20 K C 0.723 177.327 176.600 0.006 0.000 1.111 20 K CA 0.678 56.968 56.287 0.005 0.000 1.093 20 K CB 0.247 32.746 32.500 -0.001 0.000 0.910 20 K HN 0.773 nan 8.250 nan 0.000 0.452 21 T N 0.283 114.842 114.554 0.009 0.000 3.033 21 T HA 0.075 4.427 4.350 0.003 0.000 0.248 21 T C 0.264 174.972 174.700 0.013 0.000 1.040 21 T CA 0.054 62.160 62.100 0.010 0.000 1.133 21 T CB 0.222 69.096 68.868 0.010 0.000 0.895 21 T HN 0.469 nan 8.240 nan 0.000 0.465 22 E N 1.954 122.164 120.200 0.017 0.000 2.238 22 E HA 0.468 4.819 4.350 0.003 0.000 0.267 22 E C -2.960 173.647 176.600 0.011 0.000 0.887 22 E CA -2.817 53.595 56.400 0.019 0.000 0.769 22 E CB 1.945 31.667 29.700 0.036 0.000 1.187 22 E HN 0.149 nan 8.360 nan 0.000 0.416 23 P HA -0.043 nan 4.420 nan 0.000 0.264 23 P C -0.748 176.547 177.300 -0.008 0.000 1.193 23 P CA -0.015 63.081 63.100 -0.005 0.000 0.763 23 P CB 0.398 32.096 31.700 -0.003 0.000 0.810 24 V N 1.039 120.938 119.914 -0.026 0.000 3.158 24 V HA 1.013 5.135 4.120 0.003 0.000 0.315 24 V C 0.055 176.112 176.094 -0.063 0.000 1.148 24 V CA -0.898 61.382 62.300 -0.033 0.000 1.042 24 V CB 1.829 33.633 31.823 -0.032 0.000 1.101 24 V HN 0.606 nan 8.190 nan 0.000 0.448 25 G N -1.458 107.308 108.800 -0.057 0.000 2.612 25 G HA2 0.582 4.543 3.960 0.003 0.000 0.298 25 G HA3 0.582 4.543 3.960 0.003 0.000 0.298 25 G C -1.559 173.315 174.900 -0.042 0.000 1.336 25 G CA -0.933 44.135 45.100 -0.052 0.000 0.953 25 G HN 0.704 nan 8.290 nan 0.000 0.482 26 Y N 2.054 122.362 120.300 0.013 0.000 2.969 26 Y HA -0.146 4.406 4.550 0.003 0.000 0.339 26 Y C 1.914 177.825 175.900 0.018 0.000 1.272 26 Y CA 1.580 59.688 58.100 0.014 0.000 1.577 26 Y CB 0.314 38.780 38.460 0.010 0.000 1.234 26 Y HN 0.813 nan 8.280 nan 0.000 0.590 27 N N 1.750 120.554 118.700 0.174 0.000 2.698 27 N HA -0.304 4.437 4.740 0.003 0.000 0.258 27 N C -0.614 174.953 175.510 0.093 0.000 0.978 27 N CA 0.807 53.930 53.050 0.121 0.000 0.777 27 N CB -1.089 37.470 38.487 0.120 0.000 0.907 27 N HN 0.871 nan 8.380 nan 0.000 0.543 28 E N 0.912 121.155 120.200 0.072 0.000 2.266 28 E HA 0.372 4.724 4.350 0.003 0.000 0.277 28 E C 1.122 177.776 176.600 0.091 0.000 1.018 28 E CA -1.167 55.271 56.400 0.063 0.000 0.840 28 E CB 1.041 30.763 29.700 0.038 0.000 1.082 28 E HN 0.356 nan 8.360 nan 0.000 0.395 29 I N 3.273 123.912 120.570 0.115 0.000 2.648 29 I HA -0.003 4.169 4.170 0.003 0.000 0.284 29 I C 0.495 176.737 176.117 0.209 0.000 1.153 29 I CA -0.292 61.110 61.300 0.169 0.000 1.426 29 I CB 0.867 38.985 38.000 0.196 0.000 1.381 29 I HN 0.677 nan 8.210 nan 0.000 0.571 30 V N 1.989 121.996 119.914 0.156 0.000 3.250 30 V HA 0.249 4.370 4.120 0.003 0.000 0.240 30 V C 0.898 177.005 176.094 0.022 0.000 1.275 30 V CA 0.596 62.975 62.300 0.131 0.000 1.206 30 V CB -1.293 30.560 31.823 0.050 0.000 0.976 30 V HN 0.983 nan 8.190 nan 0.000 0.467 31 N N 0.969 119.662 118.700 -0.012 0.000 2.614 31 N HA -0.222 4.520 4.740 0.003 0.000 0.276 31 N C -1.051 174.376 175.510 -0.139 0.000 1.119 31 N CA 0.968 53.977 53.050 -0.069 0.000 0.742 31 N CB -1.223 37.238 38.487 -0.043 0.000 0.900 31 N HN 0.794 nan 8.380 nan 0.000 0.549 32 I N 1.711 122.215 120.570 -0.111 0.000 2.685 32 I HA 0.450 4.622 4.170 0.003 0.000 0.289 32 I C 0.205 176.273 176.117 -0.082 0.000 1.292 32 I CA -0.149 61.084 61.300 -0.112 0.000 1.050 32 I CB 1.348 39.279 38.000 -0.114 0.000 1.301 32 I HN 0.465 nan 8.210 nan 0.000 0.425 33 K N 4.425 124.779 120.400 -0.076 0.000 8.020 33 K HA -0.143 4.179 4.320 0.003 0.000 0.223 33 K C -0.285 176.288 176.600 -0.046 0.000 1.503 33 K CA 1.114 57.367 56.287 -0.055 0.000 0.986 33 K CB -0.956 31.518 32.500 -0.044 0.000 0.447 33 K HN 0.773 nan 8.250 nan 0.000 0.534 34 M N -1.403 118.174 119.600 -0.039 0.000 4.056 34 M HA -0.121 4.361 4.480 0.003 0.000 0.157 34 M C 0.477 176.763 176.300 -0.023 0.000 1.531 34 M CA 1.476 56.758 55.300 -0.031 0.000 1.097 34 M CB -0.750 31.830 32.600 -0.033 0.000 1.345 34 M HN 0.647 nan 8.290 nan 0.000 0.190 35 G N 2.578 111.368 108.800 -0.016 0.000 3.263 35 G HA2 0.323 4.284 3.960 0.003 0.000 0.246 35 G HA3 0.323 4.284 3.960 0.003 0.000 0.246 35 G C 0.420 175.315 174.900 -0.010 0.000 0.982 35 G CA 0.453 45.547 45.100 -0.011 0.000 1.897 35 G HN 0.947 nan 8.290 nan 0.000 0.624 36 D N -2.188 118.204 120.400 -0.013 0.000 2.215 36 D HA 0.054 4.695 4.640 0.003 0.000 0.436 36 D C 1.359 177.651 176.300 -0.013 0.000 1.007 36 D CA 0.622 54.615 54.000 -0.011 0.000 0.958 36 D CB -0.153 40.641 40.800 -0.010 0.000 1.469 36 D HN 0.705 nan 8.370 nan 0.000 0.496 37 G N 1.224 110.012 108.800 -0.019 0.000 2.231 37 G HA2 -0.190 3.771 3.960 0.003 0.000 0.206 37 G HA3 -0.190 3.771 3.960 0.003 0.000 0.206 37 G C 0.373 175.257 174.900 -0.028 0.000 0.996 37 G CA 0.270 45.357 45.100 -0.023 0.000 0.645 37 G HN 0.716 nan 8.290 nan 0.000 0.498 38 T N -1.180 113.359 114.554 -0.026 0.000 2.794 38 T HA 0.786 5.137 4.350 0.003 0.000 0.280 38 T C -0.399 174.280 174.700 -0.035 0.000 0.987 38 T CA -0.262 61.821 62.100 -0.028 0.000 0.993 38 T CB 2.758 71.614 68.868 -0.021 0.000 0.939 38 T HN 1.292 nan 8.240 nan 0.000 0.449 39 V N 1.881 121.770 119.914 -0.042 0.000 3.181 39 V HA 0.970 5.092 4.120 0.003 0.000 0.308 39 V C -1.314 174.752 176.094 -0.047 0.000 1.214 39 V CA -0.897 61.373 62.300 -0.050 0.000 1.053 39 V CB 2.554 34.338 31.823 -0.066 0.000 1.069 39 V HN 1.143 nan 8.190 nan 0.000 0.441 40 R N 1.939 122.408 120.500 -0.051 0.000 2.781 40 R HA 0.806 5.148 4.340 0.003 0.000 0.268 40 R C -1.377 174.884 176.300 -0.065 0.000 1.047 40 R CA -0.547 55.530 56.100 -0.038 0.000 0.925 40 R CB 1.110 31.401 30.300 -0.015 0.000 1.246 40 R HN 0.909 nan 8.270 nan 0.000 0.456 41 R N -1.434 119.042 120.500 -0.039 0.000 1.430 41 R HA 0.093 4.435 4.340 0.003 0.000 0.469 41 R C -0.054 176.134 176.300 -0.188 0.000 1.339 41 R CA 1.150 57.168 56.100 -0.136 0.000 1.404 41 R CB -1.531 28.589 30.300 -0.301 0.000 3.597 41 R HN 1.031 nan 8.270 nan 0.000 0.523 42 G N -0.708 107.923 108.800 -0.281 0.000 2.793 42 G HA2 0.590 4.552 3.960 0.003 0.000 0.248 42 G HA3 0.590 4.552 3.960 0.003 0.000 0.248 42 G C -1.377 173.450 174.900 -0.121 0.000 1.198 42 G CA -0.022 44.998 45.100 -0.133 0.000 0.865 42 G HN 0.577 nan 8.290 nan 0.000 0.534 43 Q N -0.534 119.305 119.800 0.065 0.000 2.238 43 Q HA -0.132 4.210 4.340 0.003 0.000 0.293 43 Q C -0.227 175.800 176.000 0.045 0.000 1.068 43 Q CA -0.077 55.799 55.803 0.122 0.000 0.653 43 Q CB -0.906 28.016 28.738 0.306 0.000 0.781 43 Q HN 0.625 nan 8.270 nan 0.000 0.319 44 V N 4.034 123.971 119.914 0.038 0.000 3.032 44 V HA -0.052 4.070 4.120 0.003 0.000 0.307 44 V C 1.173 177.285 176.094 0.030 0.000 1.097 44 V CA 1.179 63.480 62.300 0.003 0.000 1.191 44 V CB 0.922 32.732 31.823 -0.022 0.000 0.964 44 V HN 0.739 nan 8.190 nan 0.000 0.494 45 L N 1.110 122.337 121.223 0.007 0.000 2.663 45 L HA 0.558 4.900 4.340 0.003 0.000 0.218 45 L C 0.297 177.227 176.870 0.099 0.000 1.043 45 L CA 1.042 55.918 54.840 0.059 0.000 0.876 45 L CB 0.708 42.776 42.059 0.015 0.000 1.263 45 L HN 0.834 nan 8.230 nan 0.000 0.486 46 D N -1.921 118.479 120.400 0.000 0.000 2.694 46 D HA 0.444 5.086 4.640 0.003 0.000 0.260 46 D C -1.657 174.597 176.300 -0.077 0.000 1.250 46 D CA 0.117 54.108 54.000 -0.015 0.000 0.763 46 D CB 2.074 42.924 40.800 0.084 0.000 1.311 46 D HN -0.015 nan 8.370 nan 0.000 0.420 47 S N -0.005 115.636 115.700 -0.098 0.000 2.672 47 S HA 0.757 5.229 4.470 0.003 0.000 0.271 47 S C -1.592 172.990 174.600 -0.029 0.000 1.171 47 S CA -0.225 57.937 58.200 -0.064 0.000 0.817 47 S CB 1.510 64.639 63.200 -0.118 0.000 1.150 47 S HN 0.407 nan 8.310 nan 0.000 0.478 48 S N -0.649 115.043 115.700 -0.013 0.000 2.776 48 S HA 0.712 5.184 4.470 0.003 0.000 0.292 48 S C 1.024 175.621 174.600 -0.006 0.000 1.187 48 S CA 0.203 58.401 58.200 -0.003 0.000 0.834 48 S CB 0.700 63.907 63.200 0.012 0.000 1.199 48 S HN 1.493 nan 8.310 nan 0.000 0.514 49 A N 0.702 123.522 122.820 0.000 0.000 2.042 49 A HA -0.108 4.214 4.320 0.003 0.000 0.222 49 A C 1.343 178.928 177.584 0.000 0.000 1.167 49 A CA 2.341 54.378 52.037 -0.000 0.000 0.649 49 A CB -0.526 18.476 19.000 0.004 0.000 0.809 49 A HN 0.770 nan 8.150 nan 0.000 0.457 50 D N -1.763 118.638 120.400 0.002 0.000 2.473 50 D HA 0.254 4.896 4.640 0.003 0.000 0.242 50 D C 0.305 176.610 176.300 0.008 0.000 1.106 50 D CA 0.485 54.487 54.000 0.004 0.000 0.854 50 D CB 0.614 41.416 40.800 0.003 0.000 1.192 50 D HN 0.584 nan 8.370 nan 0.000 0.503 51 I N -1.183 119.396 120.570 0.015 0.000 2.894 51 I HA 0.502 4.674 4.170 0.003 0.000 0.302 51 I C -0.853 175.296 176.117 0.055 0.000 1.188 51 I CA -1.129 60.193 61.300 0.037 0.000 1.014 51 I CB 2.628 40.653 38.000 0.041 0.000 1.242 51 I HN -0.452 nan 8.210 nan 0.000 0.430 52 V N 4.286 124.245 119.914 0.075 0.000 2.409 52 V HA 0.376 4.497 4.120 0.003 0.000 0.291 52 V C 0.066 176.203 176.094 0.071 0.000 1.020 52 V CA -0.764 61.561 62.300 0.042 0.000 0.848 52 V CB 1.849 33.674 31.823 0.003 0.000 0.990 52 V HN 0.619 nan 8.190 nan 0.000 0.430 53 V N 4.805 124.738 119.914 0.032 0.000 2.465 53 V HA 0.600 4.722 4.120 0.003 0.000 0.279 53 V C 0.347 176.352 176.094 -0.148 0.000 1.045 53 V CA 0.478 62.712 62.300 -0.108 0.000 0.938 53 V CB 1.495 33.269 31.823 -0.081 0.000 0.986 53 V HN 0.574 nan 8.190 nan 0.000 0.467 54 V N 4.369 124.147 119.914 -0.227 0.000 2.785 54 V HA 0.319 4.440 4.120 0.003 0.000 0.226 54 V C 0.558 176.556 176.094 -0.160 0.000 1.127 54 V CA 1.633 63.836 62.300 -0.161 0.000 1.193 54 V CB 0.084 31.815 31.823 -0.154 0.000 0.926 54 V HN 1.914 nan 8.190 nan 0.000 0.507 55 Q N -1.021 118.654 119.800 -0.209 0.000 3.215 55 Q HA -0.033 4.309 4.340 0.003 0.000 0.034 55 Q C -1.320 174.543 176.000 -0.229 0.000 1.698 55 Q CA 0.875 56.572 55.803 -0.176 0.000 0.248 55 Q CB -1.231 27.446 28.738 -0.101 0.000 0.583 55 Q HN 0.666 nan 8.270 nan 0.000 0.322 56 V N 3.234 122.985 119.914 -0.272 0.000 3.080 56 V HA 0.990 5.112 4.120 0.003 0.000 0.311 56 V C -1.471 174.399 176.094 -0.374 0.000 1.389 56 V CA -0.164 61.786 62.300 -0.584 0.000 1.049 56 V CB 1.856 33.321 31.823 -0.598 0.000 1.078 56 V HN 1.269 nan 8.190 nan 0.000 0.468 57 F N 0.133 120.072 119.950 -0.017 0.000 2.631 57 F HA 0.959 5.487 4.527 0.002 0.000 0.308 57 F C -0.510 175.285 175.800 -0.010 0.000 1.097 57 F CA -0.602 57.392 58.000 -0.011 0.000 0.952 57 F CB 1.564 40.560 39.000 -0.006 0.000 1.307 57 F HN 0.365 nan 8.300 nan 0.000 0.450 72 T N 1.102 115.709 114.554 0.088 0.000 3.692 72 T HA 0.478 4.830 4.350 0.003 0.000 0.392 72 T C -0.273 174.419 174.700 -0.014 0.000 0.923 72 T CA -0.418 61.673 62.100 -0.015 0.000 1.017 72 T CB 0.297 69.072 68.868 -0.155 0.000 1.316 72 T HN 1.249 nan 8.240 nan 0.000 0.430 73 G N 2.895 111.683 108.800 -0.020 0.000 3.669 73 G HA2 0.226 4.188 3.960 0.003 0.000 0.230 73 G HA3 0.226 4.188 3.960 0.003 0.000 0.230 73 G C -0.621 174.263 174.900 -0.027 0.000 2.671 73 G CA -0.645 44.441 45.100 -0.024 0.000 0.975 73 G HN 0.617 nan 8.290 nan 0.000 0.448 74 E N 1.012 121.202 120.200 -0.017 0.000 2.360 74 E HA 0.485 4.837 4.350 0.003 0.000 0.269 74 E C 1.029 177.626 176.600 -0.005 0.000 1.022 74 E CA 0.256 56.647 56.400 -0.015 0.000 0.887 74 E CB 0.770 30.463 29.700 -0.011 0.000 0.990 74 E HN 0.182 nan 8.360 nan 0.000 0.426 75 T N 3.357 117.907 114.554 -0.005 0.000 2.940 75 T HA 0.036 4.388 4.350 0.003 0.000 0.309 75 T C -0.078 174.633 174.700 0.019 0.000 1.056 75 T CA -0.635 61.471 62.100 0.011 0.000 1.137 75 T CB 0.147 69.019 68.868 0.008 0.000 0.976 75 T HN 0.362 nan 8.240 nan 0.000 0.547 76 L N 4.976 126.225 121.223 0.043 0.000 2.513 76 L HA 0.344 4.686 4.340 0.003 0.000 0.272 76 L C -0.474 176.401 176.870 0.008 0.000 1.187 76 L CA 0.327 55.184 54.840 0.028 0.000 0.895 76 L CB 0.010 42.094 42.059 0.042 0.000 1.147 76 L HN 0.668 nan 8.230 nan 0.000 0.483 77 K N 5.363 125.758 120.400 -0.008 0.000 2.259 77 K HA 0.640 4.962 4.320 0.003 0.000 0.249 77 K C -0.986 175.596 176.600 -0.030 0.000 0.942 77 K CA -0.788 55.487 56.287 -0.020 0.000 0.816 77 K CB 1.454 33.941 32.500 -0.021 0.000 1.155 77 K HN 0.570 nan 8.250 nan 0.000 0.428 78 L N 1.066 122.264 121.223 -0.041 0.000 2.289 78 L HA 0.564 4.906 4.340 0.003 0.000 0.285 78 L C -2.438 174.396 176.870 -0.062 0.000 1.049 78 L CA -1.773 53.044 54.840 -0.039 0.000 0.804 78 L CB 1.387 43.423 42.059 -0.038 0.000 1.195 78 L HN 0.418 nan 8.230 nan 0.000 0.428 79 P HA 0.137 nan 4.420 nan 0.000 0.263 79 P C -1.070 176.150 177.300 -0.134 0.000 1.247 79 P CA 0.075 63.131 63.100 -0.073 0.000 0.876 79 P CB 0.491 32.168 31.700 -0.039 0.000 0.928 80 A N 3.002 125.675 122.820 -0.245 0.000 2.276 80 A HA 0.622 4.944 4.320 0.003 0.000 0.300 80 A C 0.204 177.490 177.584 -0.497 0.000 1.235 80 A CA -0.156 51.562 52.037 -0.532 0.000 0.867 80 A CB 0.315 18.811 19.000 -0.841 0.000 1.137 80 A HN 0.416 nan 8.150 nan 0.000 0.527 81 S N 1.760 117.239 115.700 -0.368 0.000 2.558 81 S HA 0.258 4.729 4.470 0.003 0.000 0.277 81 S C 0.196 174.889 174.600 0.154 0.000 1.143 81 S CA 0.135 58.310 58.200 -0.041 0.000 0.865 81 S CB 1.274 64.457 63.200 -0.027 0.000 1.102 81 S HN 1.369 nan 8.310 nan 0.000 0.454 82 V N 2.590 122.661 119.914 0.262 0.000 2.759 82 V HA -0.002 4.119 4.120 0.003 0.000 0.256 82 V C 1.227 177.387 176.094 0.110 0.000 1.080 82 V CA 2.240 64.676 62.300 0.228 0.000 1.101 82 V CB -0.447 31.576 31.823 0.334 0.000 0.698 82 V HN 0.886 nan 8.190 nan 0.000 0.477 83 D N -0.239 120.206 120.400 0.075 0.000 2.378 83 D HA -0.065 4.576 4.640 0.003 0.000 0.227 83 D C 1.997 178.296 176.300 -0.001 0.000 1.012 83 D CA 0.514 54.532 54.000 0.029 0.000 0.905 83 D CB 0.115 40.926 40.800 0.018 0.000 0.895 83 D HN 0.421 nan 8.370 nan 0.000 0.532 84 L N 0.089 121.313 121.223 0.001 0.000 2.079 84 L HA -0.153 4.189 4.340 0.003 0.000 0.210 84 L C 0.567 177.396 176.870 -0.068 0.000 1.081 84 L CA 0.521 55.337 54.840 -0.040 0.000 0.752 84 L CB -0.244 41.806 42.059 -0.014 0.000 0.896 84 L HN 0.009 nan 8.230 nan 0.000 0.433 85 L N 0.296 121.498 121.223 -0.035 0.000 2.534 85 L HA 0.146 4.488 4.340 0.003 0.000 0.271 85 L C 1.156 177.993 176.870 -0.055 0.000 1.178 85 L CA 1.445 56.257 54.840 -0.047 0.000 0.907 85 L CB 0.159 42.210 42.059 -0.012 0.000 1.164 85 L HN 0.290 nan 8.230 nan 0.000 0.482 86 G N 1.619 110.366 108.800 -0.088 0.000 2.259 86 G HA2 -0.187 3.775 3.960 0.003 0.000 0.217 86 G HA3 -0.187 3.775 3.960 0.003 0.000 0.217 86 G C 0.522 175.355 174.900 -0.112 0.000 1.001 86 G CA -0.601 44.450 45.100 -0.082 0.000 0.627 86 G HN 0.405 nan 8.290 nan 0.000 0.501 87 R N 0.371 120.792 120.500 -0.132 0.000 2.528 87 R HA 0.750 5.092 4.340 0.003 0.000 0.271 87 R C 0.116 176.281 176.300 -0.224 0.000 1.056 87 R CA -0.551 55.458 56.100 -0.151 0.000 1.117 87 R CB 0.491 30.709 30.300 -0.135 0.000 1.085 87 R HN 0.386 nan 8.270 nan 0.000 0.530 88 I N 2.578 123.027 120.570 -0.202 0.000 2.418 88 I HA 0.371 4.542 4.170 0.003 0.000 0.287 88 I C -0.133 175.866 176.117 -0.197 0.000 1.008 88 I CA -0.431 60.730 61.300 -0.230 0.000 1.104 88 I CB 1.346 39.244 38.000 -0.171 0.000 1.264 88 I HN 0.152 nan 8.210 nan 0.000 0.438 89 L N 3.885 124.950 121.223 -0.264 0.000 2.271 89 L HA 0.612 4.954 4.340 0.003 0.000 0.265 89 L C 0.504 177.376 176.870 0.004 0.000 1.013 89 L CA -0.684 54.056 54.840 -0.167 0.000 0.820 89 L CB 2.135 44.010 42.059 -0.306 0.000 1.352 89 L HN 0.696 nan 8.230 nan 0.000 0.443 90 S N -0.835 114.919 115.700 0.089 0.000 2.694 90 S HA 0.296 4.768 4.470 0.003 0.000 0.278 90 S C 1.052 175.795 174.600 0.238 0.000 1.152 90 S CA -0.004 58.276 58.200 0.133 0.000 1.010 90 S CB 1.146 64.393 63.200 0.078 0.000 1.104 90 S HN 0.765 nan 8.310 nan 0.000 0.547 91 G N 0.405 109.291 108.800 0.143 0.000 2.432 91 G HA2 -0.122 3.840 3.960 0.003 0.000 0.219 91 G HA3 -0.122 3.840 3.960 0.003 0.000 0.219 91 G C 1.366 176.274 174.900 0.013 0.000 1.135 91 G CA 0.901 46.044 45.100 0.071 0.000 0.767 91 G HN 1.032 nan 8.290 nan 0.000 0.550 92 S N -0.876 114.846 115.700 0.037 0.000 2.575 92 S HA 0.397 4.868 4.470 0.003 0.000 0.215 92 S C 1.617 176.259 174.600 0.070 0.000 0.966 92 S CA 0.820 59.028 58.200 0.013 0.000 0.911 92 S CB 0.214 63.414 63.200 0.000 0.000 0.780 92 S HN 1.484 nan 8.310 nan 0.000 0.514 93 G N 0.742 109.637 108.800 0.159 0.000 2.149 93 G HA2 -0.225 3.737 3.960 0.003 0.000 0.235 93 G HA3 -0.225 3.737 3.960 0.003 0.000 0.235 93 G C -0.328 174.615 174.900 0.072 0.000 1.018 93 G CA -0.047 45.169 45.100 0.192 0.000 0.728 93 G HN 0.513 nan 8.290 nan 0.000 0.508 94 E N 0.788 121.018 120.200 0.049 0.000 2.229 94 E HA 0.499 4.851 4.350 0.003 0.000 0.283 94 E C -1.994 174.604 176.600 -0.003 0.000 1.030 94 E CA -2.220 54.190 56.400 0.017 0.000 0.836 94 E CB 0.712 30.422 29.700 0.017 0.000 1.068 94 E HN 0.098 nan 8.360 nan 0.000 0.401 95 P HA -0.106 nan 4.420 nan 0.000 0.238 95 P C -0.107 177.176 177.300 -0.028 0.000 1.090 95 P CA 0.641 63.721 63.100 -0.033 0.000 0.944 95 P CB 0.213 31.897 31.700 -0.027 0.000 0.881 96 R N 3.143 123.620 120.500 -0.039 0.000 2.254 96 R HA -0.044 4.298 4.340 0.003 0.000 0.195 96 R C 1.307 177.585 176.300 -0.036 0.000 0.957 96 R CA 0.556 56.639 56.100 -0.028 0.000 1.024 96 R CB 0.143 30.430 30.300 -0.022 0.000 0.952 96 R HN 0.389 nan 8.270 nan 0.000 0.484 97 D N -1.284 119.084 120.400 -0.053 0.000 2.363 97 D HA 0.021 4.663 4.640 0.003 0.000 0.226 97 D C 1.168 177.446 176.300 -0.036 0.000 1.020 97 D CA 1.047 55.015 54.000 -0.052 0.000 0.892 97 D CB 0.251 41.007 40.800 -0.073 0.000 0.900 97 D HN 0.314 nan 8.370 nan 0.000 0.531 98 G N -0.443 108.340 108.800 -0.029 0.000 2.284 98 G HA2 -0.221 3.741 3.960 0.003 0.000 0.230 98 G HA3 -0.221 3.741 3.960 0.003 0.000 0.230 98 G C 0.822 175.709 174.900 -0.021 0.000 1.021 98 G CA 0.282 45.369 45.100 -0.021 0.000 0.619 98 G HN 0.793 nan 8.290 nan 0.000 0.510 99 G N 1.630 110.414 108.800 -0.026 0.000 2.466 99 G HA2 0.494 4.456 3.960 0.003 0.000 0.279 99 G HA3 0.494 4.456 3.960 0.003 0.000 0.279 99 G C -0.497 174.390 174.900 -0.021 0.000 1.410 99 G CA 0.480 45.566 45.100 -0.024 0.000 1.065 99 G HN 0.572 nan 8.290 nan 0.000 0.547 100 P HA 0.235 nan 4.420 nan 0.000 0.302 100 P C 0.283 177.571 177.300 -0.019 0.000 1.301 100 P CA -0.628 62.462 63.100 -0.017 0.000 0.745 100 P CB 0.610 32.302 31.700 -0.014 0.000 1.331 101 R N -0.805 119.686 120.500 -0.016 0.000 3.141 101 R HA 0.252 4.594 4.340 0.003 0.000 0.244 101 R C 0.247 176.535 176.300 -0.021 0.000 1.161 101 R CA -0.280 55.810 56.100 -0.016 0.000 1.091 101 R CB -1.033 29.260 30.300 -0.013 0.000 0.957 101 R HN 0.471 nan 8.270 nan 0.000 0.512 102 I N 0.849 121.407 120.570 -0.020 0.000 2.555 102 I HA 0.122 4.294 4.170 0.003 0.000 0.275 102 I C -1.005 175.098 176.117 -0.023 0.000 1.082 102 I CA -0.378 60.907 61.300 -0.024 0.000 1.167 102 I CB 0.880 38.864 38.000 -0.026 0.000 1.312 102 I HN 0.084 nan 8.210 nan 0.000 0.493 103 V N 9.497 129.400 119.914 -0.019 0.000 2.403 103 V HA 0.249 4.371 4.120 0.003 0.000 0.265 103 V C -1.899 174.182 176.094 -0.023 0.000 1.034 103 V CA -0.920 61.370 62.300 -0.017 0.000 1.036 103 V CB -0.361 31.456 31.823 -0.010 0.000 1.032 103 V HN 0.588 nan 8.190 nan 0.000 0.478 104 P HA 0.350 nan 4.420 nan 0.000 0.292 104 P C 0.166 177.441 177.300 -0.042 0.000 1.287 104 P CA -0.497 62.570 63.100 -0.055 0.000 0.800 104 P CB 1.555 33.215 31.700 -0.065 0.000 0.945 105 D N 1.178 121.553 120.400 -0.042 0.000 2.085 105 D HA -0.076 4.566 4.640 0.003 0.000 0.199 105 D C 0.715 177.003 176.300 -0.021 0.000 0.981 105 D CA 1.419 55.418 54.000 -0.001 0.000 0.834 105 D CB 0.469 41.312 40.800 0.071 0.000 0.992 105 D HN 0.479 nan 8.370 nan 0.000 0.457 106 Q N -0.342 119.403 119.800 -0.092 0.000 2.385 106 Q HA 0.615 4.957 4.340 0.003 0.000 0.262 106 Q C -1.373 174.545 176.000 -0.137 0.000 1.050 106 Q CA -0.735 55.013 55.803 -0.092 0.000 0.903 106 Q CB 2.268 30.964 28.738 -0.071 0.000 1.325 106 Q HN 0.040 nan 8.270 nan 0.000 0.485 107 L N 3.007 124.173 121.223 -0.094 0.000 2.595 107 L HA 0.397 4.739 4.340 0.003 0.000 0.259 107 L C -1.844 174.992 176.870 -0.056 0.000 1.033 107 L CA -0.363 54.429 54.840 -0.081 0.000 0.901 107 L CB 0.990 43.018 42.059 -0.052 0.000 1.151 107 L HN 0.564 nan 8.230 nan 0.000 0.453 108 L N -0.051 121.133 121.223 -0.065 0.000 2.342 108 L HA 0.723 5.065 4.340 0.003 0.000 0.271 108 L C -0.231 176.624 176.870 -0.025 0.000 1.008 108 L CA -0.732 54.088 54.840 -0.033 0.000 0.818 108 L CB 1.406 43.454 42.059 -0.017 0.000 1.296 108 L HN 0.369 nan 8.230 nan 0.000 0.427 109 D N 1.791 122.184 120.400 -0.011 0.000 2.586 109 D HA -0.048 4.593 4.640 0.003 0.000 0.234 109 D C 0.914 177.212 176.300 -0.002 0.000 1.132 109 D CA 0.599 54.597 54.000 -0.003 0.000 0.860 109 D CB 0.823 41.624 40.800 0.002 0.000 1.159 109 D HN 0.644 nan 8.370 nan 0.000 0.490 110 I N 1.683 122.252 120.570 -0.001 0.000 2.339 110 I HA -0.036 4.136 4.170 0.003 0.000 0.245 110 I C 0.480 176.611 176.117 0.024 0.000 1.096 110 I CA 0.049 61.342 61.300 -0.013 0.000 1.408 110 I CB -0.654 37.311 38.000 -0.059 0.000 1.092 110 I HN 0.218 nan 8.210 nan 0.000 0.423 111 N N 2.504 121.249 118.700 0.075 0.000 2.454 111 N HA 0.243 4.985 4.740 0.003 0.000 0.285 111 N C 1.012 176.559 175.510 0.062 0.000 1.233 111 N CA 0.493 53.620 53.050 0.128 0.000 1.036 111 N CB -0.302 38.310 38.487 0.208 0.000 1.423 111 N HN 0.629 nan 8.380 nan 0.000 0.495 112 G N 0.545 109.373 108.800 0.047 0.000 2.233 112 G HA2 -0.055 3.906 3.960 0.003 0.000 0.270 112 G HA3 -0.055 3.906 3.960 0.003 0.000 0.270 112 G C 0.678 175.593 174.900 0.026 0.000 1.011 112 G CA 0.663 45.780 45.100 0.029 0.000 0.762 112 G HN 1.533 nan 8.290 nan 0.000 0.511 113 A N -1.668 121.165 122.820 0.023 0.000 6.152 113 A HA 0.330 4.652 4.320 0.003 0.000 0.308 113 A C 1.384 178.970 177.584 0.003 0.000 1.919 113 A CA 2.504 54.548 52.037 0.011 0.000 0.811 113 A CB -0.966 18.039 19.000 0.007 0.000 1.220 113 A HN 2.460 nan 8.150 nan 0.000 0.409 114 A N -2.976 119.841 122.820 -0.004 0.000 2.573 114 A HA 0.560 4.882 4.320 0.003 0.000 0.269 114 A C 0.752 178.325 177.584 -0.018 0.000 0.901 114 A CA 1.048 53.079 52.037 -0.010 0.000 1.066 114 A CB -0.059 18.935 19.000 -0.009 0.000 1.221 114 A HN 1.294 nan 8.150 nan 0.000 0.483 115 M N -0.543 119.038 119.600 -0.031 0.000 2.800 115 M HA 0.244 4.726 4.480 0.003 0.000 0.257 115 M C 0.652 176.877 176.300 -0.125 0.000 1.309 115 M CA 0.491 55.749 55.300 -0.071 0.000 1.202 115 M CB 0.380 32.937 32.600 -0.071 0.000 1.273 115 M HN 0.546 nan 8.290 nan 0.000 0.528 116 N N 2.035 120.684 118.700 -0.085 0.000 2.678 116 N HA -0.112 4.629 4.740 0.003 0.000 0.268 116 N C -2.068 173.313 175.510 -0.215 0.000 1.010 116 N CA 0.396 53.414 53.050 -0.053 0.000 0.784 116 N CB -0.202 38.286 38.487 0.002 0.000 0.905 116 N HN 0.312 nan 8.380 nan 0.000 0.552 117 P HA 0.000 nan 4.420 nan 0.000 0.258 117 P C -0.756 176.181 177.300 -0.605 0.000 1.403 117 P CA 0.334 62.980 63.100 -0.757 0.000 0.826 117 P CB -0.582 30.581 31.700 -0.894 0.000 1.414 118 Y N 0.801 121.010 120.300 -0.151 0.000 2.404 118 Y HA 0.467 5.018 4.550 0.002 0.000 0.344 118 Y C 1.121 176.992 175.900 -0.049 0.000 0.970 118 Y CA -1.131 56.926 58.100 -0.072 0.000 1.180 118 Y CB 0.933 39.368 38.460 -0.043 0.000 1.138 118 Y HN -0.010 nan 8.280 nan 0.000 0.510 119 A N 4.043 126.932 122.820 0.114 0.000 2.425 119 A HA 0.343 4.665 4.320 0.003 0.000 0.249 119 A C 0.425 178.061 177.584 0.087 0.000 1.084 119 A CA -0.798 51.286 52.037 0.080 0.000 0.781 119 A CB 0.339 19.384 19.000 0.074 0.000 1.019 119 A HN 0.682 nan 8.150 nan 0.000 0.490 120 R N 1.952 122.488 120.500 0.060 0.000 3.641 120 R HA 0.270 4.612 4.340 0.003 0.000 0.189 120 R C -0.928 175.401 176.300 0.048 0.000 1.706 120 R CA 0.462 56.591 56.100 0.048 0.000 1.311 120 R CB -1.411 28.910 30.300 0.034 0.000 1.330 120 R HN 0.629 nan 8.270 nan 0.000 0.727 121 L N 2.132 123.390 121.223 0.058 0.000 2.327 121 L HA 0.582 4.923 4.340 0.003 0.000 0.258 121 L C -2.020 174.883 176.870 0.054 0.000 1.024 121 L CA -2.119 52.755 54.840 0.057 0.000 0.825 121 L CB 2.700 44.800 42.059 0.069 0.000 1.386 121 L HN 0.204 nan 8.230 nan 0.000 0.417 122 P HA 0.375 nan 4.420 nan 0.000 0.279 122 P C -2.754 174.581 177.300 0.057 0.000 1.252 122 P CA -1.676 61.451 63.100 0.045 0.000 0.811 122 P CB -0.012 31.710 31.700 0.037 0.000 1.035 123 P HA 0.344 nan 4.420 nan 0.000 0.270 123 P C -0.472 176.864 177.300 0.059 0.000 1.223 123 P CA 0.145 63.284 63.100 0.064 0.000 0.785 123 P CB 0.448 32.182 31.700 0.056 0.000 0.923 124 K N 0.756 121.193 120.400 0.062 0.000 2.568 124 K HA 0.328 4.649 4.320 0.003 0.000 0.273 124 K C -1.776 174.854 176.600 0.050 0.000 0.951 124 K CA -0.627 55.695 56.287 0.059 0.000 0.854 124 K CB 1.326 33.865 32.500 0.065 0.000 1.424 124 K HN 0.506 nan 8.250 nan 0.000 0.427 125 D N 1.640 122.079 120.400 0.065 0.000 10.484 125 D HA -0.244 4.398 4.640 0.003 0.000 0.318 125 D C -0.732 175.620 176.300 0.087 0.000 3.002 125 D CA 0.885 54.935 54.000 0.083 0.000 2.679 125 D CB -0.337 40.496 40.800 0.055 0.000 1.149 125 D HN 0.375 nan 8.370 nan 0.000 0.891 126 F N 2.044 121.978 119.950 -0.026 0.000 2.459 126 F HA 0.513 5.041 4.527 0.002 0.000 0.346 126 F C 0.005 175.770 175.800 -0.058 0.000 1.128 126 F CA -0.418 57.568 58.000 -0.024 0.000 1.268 126 F CB 0.456 39.462 39.000 0.010 0.000 1.161 126 F HN 0.301 nan 8.300 nan 0.000 0.583 127 I N 4.119 124.281 120.570 -0.681 0.000 2.378 127 I HA 0.187 4.358 4.170 0.003 0.000 0.291 127 I C -0.549 174.986 176.117 -0.970 0.000 0.992 127 I CA -0.814 59.991 61.300 -0.825 0.000 1.154 127 I CB 1.775 39.578 38.000 -0.328 0.000 1.315 127 I HN 0.652 nan 8.210 nan 0.000 0.448 128 Q N 4.183 123.381 119.800 -1.003 0.000 2.423 128 Q HA 0.116 4.457 4.340 0.003 0.000 0.235 128 Q C 1.028 176.890 176.000 -0.230 0.000 1.100 128 Q CA -0.288 55.259 55.803 -0.427 0.000 0.908 128 Q CB 0.780 29.378 28.738 -0.234 0.000 1.312 128 Q HN 0.861 nan 8.270 nan 0.000 0.497 129 T N 0.090 114.578 114.554 -0.110 0.000 2.915 129 T HA 0.046 4.398 4.350 0.003 0.000 0.269 129 T C 1.424 176.081 174.700 -0.071 0.000 1.071 129 T CA 0.808 62.864 62.100 -0.072 0.000 1.132 129 T CB -0.094 68.758 68.868 -0.026 0.000 0.878 129 T HN 0.856 nan 8.240 nan 0.000 0.479 130 G N 1.830 110.594 108.800 -0.060 0.000 2.217 130 G HA2 -0.235 3.726 3.960 0.003 0.000 0.246 130 G HA3 -0.235 3.726 3.960 0.003 0.000 0.246 130 G C 0.094 174.933 174.900 -0.101 0.000 0.990 130 G CA 0.058 45.111 45.100 -0.079 0.000 0.627 130 G HN 1.146 nan 8.290 nan 0.000 0.522 131 I N -0.418 120.098 120.570 -0.091 0.000 2.354 131 I HA 0.738 4.910 4.170 0.003 0.000 0.292 131 I C 1.188 177.213 176.117 -0.152 0.000 0.989 131 I CA 0.010 61.233 61.300 -0.129 0.000 1.188 131 I CB 1.847 39.782 38.000 -0.107 0.000 1.342 131 I HN 0.084 nan 8.210 nan 0.000 0.457 132 S N 1.926 117.456 115.700 -0.284 0.000 2.461 132 S HA -0.103 4.368 4.470 0.003 0.000 0.228 132 S C 1.332 175.756 174.600 -0.294 0.000 1.005 132 S CA 0.977 58.931 58.200 -0.411 0.000 0.942 132 S CB -0.831 61.855 63.200 -0.856 0.000 0.776 132 S HN 0.857 nan 8.310 nan 0.000 0.514 133 T N 1.349 115.784 114.554 -0.197 0.000 3.160 133 T HA 0.290 4.642 4.350 0.003 0.000 0.257 133 T C 1.378 176.121 174.700 0.071 0.000 1.147 133 T CA 0.696 62.815 62.100 0.032 0.000 1.064 133 T CB -0.298 68.576 68.868 0.010 0.000 0.949 133 T HN 0.636 nan 8.240 nan 0.000 0.526 134 I N -0.988 119.603 120.570 0.034 0.000 3.873 134 I HA 0.289 4.460 4.170 0.003 0.000 0.284 134 I C 1.224 177.401 176.117 0.099 0.000 1.186 134 I CA 0.447 61.785 61.300 0.064 0.000 1.362 134 I CB 0.431 38.457 38.000 0.044 0.000 1.432 134 I HN -0.252 nan 8.210 nan 0.000 0.454 135 D N 1.414 121.868 120.400 0.090 0.000 2.123 135 D HA -0.092 4.550 4.640 0.003 0.000 0.196 135 D C 2.055 178.473 176.300 0.196 0.000 0.992 135 D CA 1.968 56.069 54.000 0.169 0.000 0.833 135 D CB -0.346 40.535 40.800 0.135 0.000 0.954 135 D HN 0.593 nan 8.370 nan 0.000 0.455 136 G N -1.207 107.687 108.800 0.158 0.000 2.796 136 G HA2 -0.011 3.950 3.960 0.003 0.000 0.210 136 G HA3 -0.011 3.950 3.960 0.003 0.000 0.210 136 G C 1.321 176.375 174.900 0.257 0.000 1.146 136 G CA 0.896 46.127 45.100 0.219 0.000 0.779 136 G HN 0.391 nan 8.290 nan 0.000 0.535 137 T N -2.294 112.354 114.554 0.157 0.000 2.966 137 T HA 0.129 4.480 4.350 0.003 0.000 0.254 137 T C 0.335 174.982 174.700 -0.088 0.000 0.961 137 T CA 0.244 62.310 62.100 -0.057 0.000 0.915 137 T CB 0.240 69.066 68.868 -0.069 0.000 1.186 137 T HN 0.267 nan 8.240 nan 0.000 0.505 138 N N 0.967 119.695 118.700 0.048 0.000 2.785 138 N HA 0.231 4.972 4.740 0.003 0.000 0.224 138 N C -1.331 174.235 175.510 0.094 0.000 1.448 138 N CA -0.552 52.546 53.050 0.081 0.000 0.748 138 N CB 0.118 38.670 38.487 0.109 0.000 1.385 138 N HN -0.020 nan 8.380 nan 0.000 0.538 139 T N 1.487 116.101 114.554 0.100 0.000 2.853 139 T HA 0.053 4.404 4.350 0.003 0.000 0.298 139 T C 0.511 175.285 174.700 0.124 0.000 0.978 139 T CA -0.352 61.837 62.100 0.149 0.000 1.152 139 T CB 0.625 69.609 68.868 0.194 0.000 0.914 139 T HN 0.382 nan 8.240 nan 0.000 0.539 140 L N 5.272 126.563 121.223 0.113 0.000 2.462 140 L HA 0.288 4.629 4.340 0.003 0.000 0.272 140 L C -0.627 176.278 176.870 0.060 0.000 1.166 140 L CA 0.134 55.016 54.840 0.071 0.000 0.880 140 L CB 0.335 42.421 42.059 0.045 0.000 1.142 140 L HN 0.404 nan 8.230 nan 0.000 0.473 141 V N 6.211 126.157 119.914 0.054 0.000 2.555 141 V HA 0.393 4.515 4.120 0.003 0.000 0.302 141 V C 0.276 176.387 176.094 0.027 0.000 1.038 141 V CA -0.984 61.344 62.300 0.046 0.000 0.887 141 V CB 1.932 33.793 31.823 0.062 0.000 0.991 141 V HN 0.749 nan 8.190 nan 0.000 0.434 142 R N 3.003 123.496 120.500 -0.011 0.000 2.584 142 R HA 0.207 4.548 4.340 0.003 0.000 0.315 142 R C 1.256 177.595 176.300 0.065 0.000 0.863 142 R CA 1.237 57.332 56.100 -0.007 0.000 1.139 142 R CB -0.372 29.860 30.300 -0.113 0.000 0.880 142 R HN 1.258 nan 8.270 nan 0.000 0.413 143 G N 1.898 110.757 108.800 0.099 0.000 2.137 143 G HA2 -0.324 3.637 3.960 0.003 0.000 0.237 143 G HA3 -0.324 3.637 3.960 0.003 0.000 0.237 143 G C 0.026 174.973 174.900 0.079 0.000 1.002 143 G CA 0.191 45.358 45.100 0.112 0.000 0.702 143 G HN 0.609 nan 8.290 nan 0.000 0.515 144 Q N -0.289 119.554 119.800 0.071 0.000 2.185 144 Q HA 0.713 5.055 4.340 0.003 0.000 0.225 144 Q C 0.063 176.105 176.000 0.070 0.000 0.983 144 Q CA -0.563 55.276 55.803 0.060 0.000 0.950 144 Q CB 0.609 29.381 28.738 0.056 0.000 1.176 144 Q HN 0.293 nan 8.270 nan 0.000 0.510 145 K N 2.149 122.592 120.400 0.071 0.000 2.507 145 K HA 0.392 4.713 4.320 0.003 0.000 0.253 145 K C -1.545 175.108 176.600 0.089 0.000 0.969 145 K CA -0.520 55.831 56.287 0.107 0.000 0.908 145 K CB 1.264 33.855 32.500 0.150 0.000 1.127 145 K HN 0.295 nan 8.250 nan 0.000 0.437 146 L N 5.235 126.501 121.223 0.072 0.000 2.433 146 L HA 0.364 4.706 4.340 0.003 0.000 0.256 146 L C -2.732 174.159 176.870 0.035 0.000 1.063 146 L CA -1.966 52.907 54.840 0.055 0.000 0.922 146 L CB 1.075 43.166 42.059 0.053 0.000 1.238 146 L HN 0.344 nan 8.230 nan 0.000 0.466 147 P HA 0.213 nan 4.420 nan 0.000 0.275 147 P C -0.256 177.055 177.300 0.019 0.000 1.227 147 P CA 0.029 63.112 63.100 -0.027 0.000 0.781 147 P CB 0.724 32.394 31.700 -0.050 0.000 0.906 148 I N 3.336 123.896 120.570 -0.016 0.000 2.260 148 I HA 0.118 4.290 4.170 0.003 0.000 0.297 148 I C 0.326 176.442 176.117 -0.001 0.000 1.143 148 I CA -0.487 60.821 61.300 0.012 0.000 1.271 148 I CB -0.591 37.409 38.000 0.001 0.000 1.461 148 I HN 0.276 nan 8.210 nan 0.000 0.530 149 F N 6.409 126.316 119.950 -0.071 0.000 2.487 149 F HA 0.175 4.704 4.527 0.003 0.000 0.364 149 F C 0.708 176.452 175.800 -0.093 0.000 1.126 149 F CA 0.767 58.718 58.000 -0.081 0.000 1.135 149 F CB 0.425 39.399 39.000 -0.043 0.000 1.127 149 F HN 0.387 nan 8.300 nan 0.000 0.559 150 S N 3.619 119.039 115.700 -0.467 0.000 3.081 150 S HA 0.967 5.439 4.470 0.003 0.000 0.316 150 S C -1.171 173.171 174.600 -0.431 0.000 1.089 150 S CA -0.121 57.857 58.200 -0.371 0.000 0.897 150 S CB 1.236 64.124 63.200 -0.520 0.000 1.358 150 S HN 0.964 nan 8.310 nan 0.000 0.678 151 A N 0.447 123.093 122.820 -0.290 0.000 2.601 151 A HA 0.680 5.001 4.320 0.003 0.000 0.291 151 A C -0.532 177.069 177.584 0.029 0.000 1.075 151 A CA -0.337 51.608 52.037 -0.154 0.000 0.671 151 A CB 0.786 19.735 19.000 -0.084 0.000 1.277 151 A HN 0.840 nan 8.150 nan 0.000 0.417 152 S N -0.493 115.226 115.700 0.031 0.000 2.558 152 S HA 0.419 4.890 4.470 0.003 0.000 0.293 152 S C 1.555 176.185 174.600 0.050 0.000 1.292 152 S CA 1.961 60.208 58.200 0.078 0.000 1.063 152 S CB 0.066 63.286 63.200 0.034 0.000 0.831 152 S HN 2.668 nan 8.310 nan 0.000 0.499 153 G N 3.657 112.476 108.800 0.032 0.000 2.358 153 G HA2 -0.224 3.738 3.960 0.003 0.000 0.224 153 G HA3 -0.224 3.738 3.960 0.003 0.000 0.224 153 G C 0.130 174.951 174.900 -0.131 0.000 1.073 153 G CA 0.113 45.193 45.100 -0.034 0.000 0.635 153 G HN 0.775 nan 8.290 nan 0.000 0.509 154 L N 2.629 123.789 121.223 -0.105 0.000 2.467 154 L HA 0.309 4.650 4.340 0.003 0.000 0.270 154 L C -1.085 175.700 176.870 -0.143 0.000 1.205 154 L CA -1.007 53.731 54.840 -0.169 0.000 0.828 154 L CB 0.476 42.558 42.059 0.038 0.000 1.101 154 L HN 0.105 nan 8.230 nan 0.000 0.479 155 P HA 0.020 nan 4.420 nan 0.000 0.243 155 P C 0.558 177.866 177.300 0.014 0.000 1.668 155 P CA 0.077 63.180 63.100 0.006 0.000 0.898 155 P CB -0.355 31.493 31.700 0.248 0.000 1.637 156 H N -0.872 118.236 119.070 0.063 0.000 2.456 156 H HA -0.029 4.529 4.556 0.003 0.000 0.296 156 H C 0.994 176.365 175.328 0.073 0.000 1.079 156 H CA 0.736 56.811 56.048 0.045 0.000 1.322 156 H CB -0.854 28.908 29.762 0.000 0.000 1.388 156 H HN 0.173 nan 8.280 nan 0.000 0.538 157 N N 1.209 119.869 118.700 -0.066 0.000 2.171 157 N HA -0.105 4.637 4.740 0.003 0.000 0.184 157 N C 1.813 177.403 175.510 0.133 0.000 1.021 157 N CA 0.902 53.998 53.050 0.077 0.000 0.854 157 N CB 0.049 38.641 38.487 0.176 0.000 0.994 157 N HN 0.536 nan 8.380 nan 0.000 0.426 158 E N 1.346 121.653 120.200 0.178 0.000 2.077 158 E HA -0.159 4.193 4.350 0.003 0.000 0.193 158 E C 2.119 178.894 176.600 0.292 0.000 0.989 158 E CA 0.816 57.373 56.400 0.262 0.000 0.800 158 E CB -0.407 29.463 29.700 0.283 0.000 0.746 158 E HN 0.539 nan 8.360 nan 0.000 0.452 159 I N -1.548 119.179 120.570 0.262 0.000 3.111 159 I HA 0.077 4.248 4.170 0.003 0.000 0.272 159 I C 2.047 178.231 176.117 0.111 0.000 1.268 159 I CA 0.983 62.390 61.300 0.177 0.000 1.467 159 I CB 0.078 38.077 38.000 -0.002 0.000 1.087 159 I HN -0.090 nan 8.210 nan 0.000 0.467 160 A N 2.321 125.208 122.820 0.112 0.000 1.862 160 A HA 0.160 4.482 4.320 0.003 0.000 0.211 160 A C 2.199 179.848 177.584 0.109 0.000 1.220 160 A CA 1.109 53.197 52.037 0.084 0.000 0.616 160 A CB -0.953 18.078 19.000 0.051 0.000 0.878 160 A HN 0.620 nan 8.150 nan 0.000 0.453 161 L N -1.157 120.134 121.223 0.113 0.000 2.622 161 L HA 0.031 4.373 4.340 0.003 0.000 0.233 161 L C 2.014 178.846 176.870 -0.064 0.000 1.156 161 L CA 1.635 56.482 54.840 0.011 0.000 0.866 161 L CB -0.343 41.593 42.059 -0.205 0.000 0.980 161 L HN 0.604 nan 8.230 nan 0.000 0.448 162 Q N 1.824 121.645 119.800 0.034 0.000 2.062 162 Q HA -0.148 4.194 4.340 0.003 0.000 0.196 162 Q C 2.203 178.199 176.000 -0.008 0.000 0.967 162 Q CA 2.023 57.838 55.803 0.019 0.000 0.832 162 Q CB -0.208 28.590 28.738 0.099 0.000 0.899 162 Q HN 0.887 nan 8.270 nan 0.000 0.442 163 I N -2.270 118.316 120.570 0.026 0.000 3.444 163 I HA 0.170 4.342 4.170 0.003 0.000 0.287 163 I C 1.608 177.764 176.117 0.066 0.000 1.302 163 I CA 0.774 62.089 61.300 0.026 0.000 1.368 163 I CB -0.185 37.831 38.000 0.027 0.000 1.048 163 I HN 0.114 nan 8.210 nan 0.000 0.487 164 A N 2.798 125.662 122.820 0.073 0.000 2.072 164 A HA 0.006 4.327 4.320 0.003 0.000 0.216 164 A C 2.317 179.967 177.584 0.110 0.000 1.156 164 A CA 0.675 52.799 52.037 0.145 0.000 0.701 164 A CB -0.271 18.845 19.000 0.193 0.000 0.816 164 A HN 0.686 nan 8.150 nan 0.000 0.458 165 R N -1.487 119.015 120.500 0.004 0.000 2.437 165 R HA 0.337 4.678 4.340 0.003 0.000 0.257 165 R C 1.192 177.481 176.300 -0.018 0.000 0.927 165 R CA 0.158 56.253 56.100 -0.009 0.000 1.078 165 R CB 0.012 30.255 30.300 -0.095 0.000 1.161 165 R HN 0.415 nan 8.270 nan 0.000 0.529 166 Q N 0.732 120.519 119.800 -0.023 0.000 2.471 166 Q HA 0.332 4.674 4.340 0.003 0.000 0.241 166 Q C 0.373 176.330 176.000 -0.072 0.000 0.886 166 Q CA 0.248 56.014 55.803 -0.062 0.000 0.953 166 Q CB 0.877 29.565 28.738 -0.083 0.000 1.108 166 Q HN 0.350 nan 8.270 nan 0.000 0.575 167 A N 1.584 124.379 122.820 -0.043 0.000 2.466 167 A HA 0.362 4.683 4.320 0.003 0.000 0.238 167 A C 0.143 177.506 177.584 -0.367 0.000 1.074 167 A CA 0.451 52.400 52.037 -0.147 0.000 0.774 167 A CB 0.248 19.240 19.000 -0.014 0.000 1.015 167 A HN 0.298 nan 8.150 nan 0.000 0.498 168 S N -1.068 114.227 115.700 -0.674 0.000 2.595 168 S HA 0.527 4.999 4.470 0.003 0.000 0.270 168 S C -0.833 173.222 174.600 -0.908 0.000 1.145 168 S CA -0.183 57.445 58.200 -0.952 0.000 0.825 168 S CB 0.805 63.747 63.200 -0.429 0.000 1.107 168 S HN 1.971 nan 8.310 nan 0.000 0.461 169 V N -0.715 118.728 119.914 -0.785 0.000 2.318 169 V HA 0.710 4.832 4.120 0.003 0.000 0.271 169 V C -2.941 173.020 176.094 -0.220 0.000 1.030 169 V CA -1.864 60.169 62.300 -0.445 0.000 0.844 169 V CB 0.071 31.748 31.823 -0.243 0.000 1.015 169 V HN 0.748 nan 8.190 nan 0.000 0.460 170 P HA 0.447 nan 4.420 nan 0.000 0.279 170 P C 1.155 178.472 177.300 0.027 0.000 1.239 170 P CA 0.945 64.030 63.100 -0.025 0.000 0.789 170 P CB 1.363 33.111 31.700 0.080 0.000 0.933 171 G N 1.669 110.488 108.800 0.032 0.000 2.238 171 G HA2 -0.313 3.649 3.960 0.003 0.000 0.270 171 G HA3 -0.313 3.649 3.960 0.003 0.000 0.270 171 G C 0.579 175.511 174.900 0.054 0.000 0.977 171 G CA 0.611 45.737 45.100 0.044 0.000 0.639 171 G HN 0.819 nan 8.290 nan 0.000 0.544 172 S N 0.579 116.314 115.700 0.059 0.000 2.498 172 S HA 0.321 4.793 4.470 0.003 0.000 0.281 172 S C 1.570 176.232 174.600 0.103 0.000 1.265 172 S CA 0.614 58.874 58.200 0.100 0.000 1.071 172 S CB 0.529 63.814 63.200 0.142 0.000 0.894 172 S HN 0.410 nan 8.310 nan 0.000 0.491 173 E N 3.088 123.342 120.200 0.091 0.000 2.209 173 E HA -0.065 4.287 4.350 0.003 0.000 0.196 173 E C 0.275 176.911 176.600 0.060 0.000 0.993 173 E CA 0.673 57.111 56.400 0.063 0.000 0.819 173 E CB -0.005 29.723 29.700 0.047 0.000 0.745 173 E HN 0.536 nan 8.360 nan 0.000 0.477 174 S N 0.776 116.528 115.700 0.086 0.000 2.537 174 S HA 0.416 4.888 4.470 0.003 0.000 0.275 174 S C 0.149 174.821 174.600 0.120 0.000 1.272 174 S CA -0.588 57.640 58.200 0.046 0.000 1.050 174 S CB 1.586 64.735 63.200 -0.085 0.000 0.961 174 S HN 0.278 nan 8.310 nan 0.000 0.496 175 A N 2.448 125.318 122.820 0.084 0.000 2.325 175 A HA 0.604 4.925 4.320 0.003 0.000 0.260 175 A C -0.440 177.283 177.584 0.232 0.000 1.133 175 A CA 0.023 52.140 52.037 0.133 0.000 0.801 175 A CB 0.053 19.102 19.000 0.082 0.000 1.092 175 A HN 0.691 nan 8.150 nan 0.000 0.504 176 F N -1.585 118.399 119.950 0.057 0.000 2.577 176 F HA 0.660 5.189 4.527 0.002 0.000 0.318 176 F C 0.038 175.872 175.800 0.057 0.000 1.065 176 F CA 0.054 58.098 58.000 0.073 0.000 0.929 176 F CB 1.952 40.987 39.000 0.057 0.000 1.237 176 F HN 0.838 nan 8.300 nan 0.000 0.468 177 A N 3.192 125.606 122.820 -0.677 0.000 2.594 177 A HA 0.779 5.100 4.320 0.003 0.000 0.295 177 A C -2.150 175.114 177.584 -0.532 0.000 1.071 177 A CA -0.658 51.140 52.037 -0.397 0.000 0.685 177 A CB 1.546 20.418 19.000 -0.215 0.000 1.285 177 A HN 0.638 nan 8.150 nan 0.000 0.405 178 V N 0.643 120.443 119.914 -0.190 0.000 2.864 178 V HA 0.652 4.774 4.120 0.003 0.000 0.314 178 V C -0.818 175.287 176.094 0.017 0.000 1.073 178 V CA -0.477 61.785 62.300 -0.064 0.000 0.956 178 V CB 2.155 34.044 31.823 0.111 0.000 1.023 178 V HN 0.791 nan 8.190 nan 0.000 0.435 179 V N 4.320 124.276 119.914 0.070 0.000 2.357 179 V HA 0.369 4.491 4.120 0.003 0.000 0.281 179 V C -0.621 175.587 176.094 0.190 0.000 1.015 179 V CA -0.445 61.937 62.300 0.137 0.000 0.827 179 V CB 1.172 33.092 31.823 0.161 0.000 1.018 179 V HN 0.691 nan 8.190 nan 0.000 0.432 180 F N 4.239 124.238 119.950 0.081 0.000 2.396 180 F HA 0.728 5.257 4.527 0.003 0.000 0.343 180 F C 0.428 176.309 175.800 0.134 0.000 1.104 180 F CA -0.079 57.991 58.000 0.117 0.000 1.161 180 F CB 0.931 40.051 39.000 0.200 0.000 1.146 180 F HN 0.531 nan 8.300 nan 0.000 0.522 181 A N 4.869 127.657 122.820 -0.052 0.000 2.398 181 A HA 0.828 5.150 4.320 0.003 0.000 0.301 181 A C -1.512 176.080 177.584 0.013 0.000 1.041 181 A CA -0.378 51.739 52.037 0.132 0.000 0.711 181 A CB 0.981 20.039 19.000 0.096 0.000 1.240 181 A HN 1.120 nan 8.150 nan 0.000 0.420 182 A N 2.436 125.405 122.820 0.249 0.000 2.342 182 A HA 0.807 5.128 4.320 0.003 0.000 0.323 182 A C -0.590 177.117 177.584 0.204 0.000 1.125 182 A CA -0.404 51.794 52.037 0.270 0.000 0.785 182 A CB 0.739 20.043 19.000 0.506 0.000 1.221 182 A HN 0.816 nan 8.150 nan 0.000 0.463 183 M N 2.054 121.752 119.600 0.164 0.000 2.114 183 M HA 0.471 4.953 4.480 0.003 0.000 0.332 183 M C 0.867 177.247 176.300 0.134 0.000 1.014 183 M CA 0.362 55.747 55.300 0.142 0.000 0.956 183 M CB 1.732 34.418 32.600 0.142 0.000 1.551 183 M HN 1.306 nan 8.290 nan 0.000 0.427 184 G N 4.479 113.348 108.800 0.115 0.000 2.334 184 G HA2 -0.217 3.745 3.960 0.003 0.000 0.279 184 G HA3 -0.217 3.745 3.960 0.003 0.000 0.279 184 G C -0.164 174.798 174.900 0.104 0.000 0.918 184 G CA 0.377 45.533 45.100 0.092 0.000 1.314 184 G HN 0.862 nan 8.290 nan 0.000 0.463 185 I N -1.534 119.112 120.570 0.126 0.000 2.934 185 I HA 0.776 4.948 4.170 0.003 0.000 0.315 185 I C 1.013 177.164 176.117 0.056 0.000 0.997 185 I CA -0.578 60.793 61.300 0.117 0.000 1.184 185 I CB 1.207 39.317 38.000 0.184 0.000 1.400 185 I HN 0.326 nan 8.210 nan 0.000 0.549 186 T N -0.427 114.140 114.554 0.021 0.000 2.930 186 T HA 0.017 4.368 4.350 0.003 0.000 0.306 186 T C 0.805 175.490 174.700 -0.026 0.000 1.045 186 T CA -0.188 61.907 62.100 -0.008 0.000 1.134 186 T CB 0.509 69.361 68.868 -0.028 0.000 0.961 186 T HN 0.856 nan 8.240 nan 0.000 0.545 187 N N 0.625 119.315 118.700 -0.016 0.000 2.520 187 N HA -0.129 4.613 4.740 0.003 0.000 0.185 187 N C 1.372 176.861 175.510 -0.036 0.000 1.068 187 N CA 0.522 53.561 53.050 -0.017 0.000 0.911 187 N CB 0.126 38.609 38.487 -0.005 0.000 0.961 187 N HN 0.708 nan 8.380 nan 0.000 0.446 188 E N 1.123 121.291 120.200 -0.052 0.000 2.057 188 E HA -0.114 4.237 4.350 0.003 0.000 0.190 188 E C 1.461 177.999 176.600 -0.104 0.000 0.969 188 E CA 0.836 57.198 56.400 -0.063 0.000 0.812 188 E CB -0.112 29.552 29.700 -0.060 0.000 0.777 188 E HN 0.453 nan 8.360 nan 0.000 0.455 189 E N 0.371 120.470 120.200 -0.168 0.000 2.510 189 E HA -0.124 4.228 4.350 0.003 0.000 0.202 189 E C 1.487 177.800 176.600 -0.479 0.000 1.072 189 E CA 0.675 56.877 56.400 -0.331 0.000 0.883 189 E CB 0.042 29.513 29.700 -0.381 0.000 0.818 189 E HN 0.197 nan 8.360 nan 0.000 0.548 190 A N 2.769 125.454 122.820 -0.225 0.000 1.824 190 A HA -0.244 4.078 4.320 0.003 0.000 0.215 190 A C 2.261 179.797 177.584 -0.080 0.000 1.209 190 A CA 1.642 53.603 52.037 -0.126 0.000 0.614 190 A CB -0.636 18.344 19.000 -0.033 0.000 0.852 190 A HN 0.456 nan 8.150 nan 0.000 0.447 191 Q N -1.135 118.645 119.800 -0.034 0.000 2.557 191 Q HA -0.133 4.208 4.340 0.003 0.000 0.217 191 Q C 1.391 177.406 176.000 0.026 0.000 0.978 191 Q CA 1.163 56.966 55.803 -0.000 0.000 0.950 191 Q CB -0.557 28.183 28.738 0.003 0.000 0.991 191 Q HN 0.778 nan 8.270 nan 0.000 0.533 192 Y N 0.919 121.136 120.300 -0.139 0.000 2.153 192 Y HA -0.022 4.529 4.550 0.003 0.000 0.289 192 Y C 1.761 177.687 175.900 0.044 0.000 1.119 192 Y CA 1.112 59.150 58.100 -0.103 0.000 1.116 192 Y CB -0.544 37.797 38.460 -0.199 0.000 1.004 192 Y HN 0.028 nan 8.280 nan 0.000 0.501 193 F N -0.442 119.481 119.950 -0.046 0.000 2.202 193 F HA -0.283 4.246 4.527 0.003 0.000 0.301 193 F C 2.483 178.263 175.800 -0.035 0.000 1.082 193 F CA 0.986 58.894 58.000 -0.153 0.000 1.313 193 F CB -0.377 38.570 39.000 -0.088 0.000 1.024 193 F HN 0.121 nan 8.300 nan 0.000 0.495 194 M N -0.475 119.216 119.600 0.151 0.000 2.686 194 M HA -0.093 4.389 4.480 0.003 0.000 0.246 194 M C 1.026 177.359 176.300 0.055 0.000 1.096 194 M CA 0.899 56.257 55.300 0.096 0.000 1.076 194 M CB -0.104 32.519 32.600 0.038 0.000 1.504 194 M HN -0.009 nan 8.290 nan 0.000 0.524 195 S N -1.156 114.538 115.700 -0.009 0.000 2.741 195 S HA -0.016 4.456 4.470 0.003 0.000 0.245 195 S C 1.144 175.680 174.600 -0.107 0.000 1.083 195 S CA 0.286 58.454 58.200 -0.053 0.000 0.873 195 S CB 0.096 63.251 63.200 -0.076 0.000 0.814 195 S HN 0.594 nan 8.310 nan 0.000 0.476 196 D N 0.925 121.173 120.400 -0.253 0.000 2.182 196 D HA -0.080 4.562 4.640 0.003 0.000 0.201 196 D C 0.891 177.014 176.300 -0.295 0.000 0.986 196 D CA 1.111 54.921 54.000 -0.318 0.000 0.847 196 D CB -0.079 40.431 40.800 -0.484 0.000 0.942 196 D HN 0.276 nan 8.370 nan 0.000 0.467 197 F N 0.805 120.670 119.950 -0.142 0.000 2.100 197 F HA 0.022 4.550 4.527 0.002 0.000 0.184 197 F C 2.461 178.219 175.800 -0.070 0.000 0.714 197 F CA 0.817 58.756 58.000 -0.102 0.000 1.106 197 F CB -0.745 38.182 39.000 -0.122 0.000 2.203 197 F HN 0.036 nan 8.300 nan 0.000 0.664 198 E N -0.014 120.297 120.200 0.185 0.000 3.568 198 E HA -0.488 3.864 4.350 0.003 0.000 0.203 198 E C 1.702 178.329 176.600 0.044 0.000 1.102 198 E CA 2.638 59.083 56.400 0.075 0.000 1.934 198 E CB -1.241 28.485 29.700 0.042 0.000 1.800 198 E HN 0.546 nan 8.360 nan 0.000 0.320 199 K N 0.235 120.650 120.400 0.025 0.000 2.020 199 K HA -0.166 4.156 4.320 0.003 0.000 0.212 199 K C 2.643 179.256 176.600 0.022 0.000 1.050 199 K CA 2.496 58.791 56.287 0.013 0.000 0.929 199 K CB -0.428 32.069 32.500 -0.006 0.000 0.714 199 K HN 0.648 nan 8.250 nan 0.000 0.443 200 T N -2.917 111.648 114.554 0.018 0.000 2.995 200 T HA 0.061 4.412 4.350 0.003 0.000 0.269 200 T C 1.452 176.172 174.700 0.032 0.000 1.091 200 T CA 0.827 62.939 62.100 0.019 0.000 1.128 200 T CB -0.001 68.860 68.868 -0.012 0.000 0.891 200 T HN 0.421 nan 8.240 nan 0.000 0.492 201 G N 0.845 109.676 108.800 0.052 0.000 2.143 201 G HA2 -0.148 3.813 3.960 0.003 0.000 0.249 201 G HA3 -0.148 3.813 3.960 0.003 0.000 0.249 201 G C 0.969 175.924 174.900 0.091 0.000 0.981 201 G CA 0.149 45.286 45.100 0.061 0.000 0.665 201 G HN 1.053 nan 8.290 nan 0.000 0.528 202 A N -0.395 122.503 122.820 0.130 0.000 2.066 202 A HA 0.399 4.721 4.320 0.003 0.000 0.218 202 A C 2.262 180.040 177.584 0.324 0.000 1.157 202 A CA 1.643 53.802 52.037 0.202 0.000 0.670 202 A CB -0.155 18.925 19.000 0.134 0.000 0.804 202 A HN 0.905 nan 8.150 nan 0.000 0.453 203 L N -0.151 121.247 121.223 0.292 0.000 2.027 203 L HA -0.098 4.243 4.340 0.003 0.000 0.206 203 L C 0.898 177.772 176.870 0.006 0.000 1.074 203 L CA 1.419 56.301 54.840 0.070 0.000 0.745 203 L CB -0.364 41.697 42.059 0.002 0.000 0.898 203 L HN 0.437 nan 8.230 nan 0.000 0.433 204 E N 0.318 120.539 120.200 0.035 0.000 2.975 204 E HA -0.064 4.288 4.350 0.003 0.000 0.301 204 E C 0.666 177.286 176.600 0.034 0.000 1.554 204 E CA 0.019 56.430 56.400 0.018 0.000 1.716 204 E CB 0.099 29.812 29.700 0.021 0.000 1.365 204 E HN 0.283 nan 8.360 nan 0.000 0.469 205 R N -0.395 120.124 120.500 0.032 0.000 2.170 205 R HA 0.149 4.491 4.340 0.003 0.000 0.153 205 R C -0.991 175.324 176.300 0.025 0.000 0.724 205 R CA 0.286 56.416 56.100 0.049 0.000 1.379 205 R CB 0.549 30.910 30.300 0.101 0.000 1.439 205 R HN 0.176 nan 8.270 nan 0.000 0.456 206 A N 1.122 123.940 122.820 -0.002 0.000 2.401 206 A HA 0.620 4.941 4.320 0.003 0.000 0.310 206 A C -0.560 176.943 177.584 -0.135 0.000 1.075 206 A CA -0.502 51.512 52.037 -0.038 0.000 0.746 206 A CB 1.658 20.666 19.000 0.013 0.000 1.277 206 A HN 0.140 nan 8.150 nan 0.000 0.425 207 V N 0.597 120.437 119.914 -0.123 0.000 2.472 207 V HA 0.799 4.920 4.120 0.003 0.000 0.290 207 V C -0.329 175.595 176.094 -0.283 0.000 1.037 207 V CA -0.588 61.573 62.300 -0.232 0.000 0.908 207 V CB 0.937 32.641 31.823 -0.199 0.000 0.985 207 V HN 0.698 nan 8.190 nan 0.000 0.454 208 V N 4.825 124.478 119.914 -0.435 0.000 2.483 208 V HA 0.558 4.679 4.120 0.003 0.000 0.295 208 V C -0.634 175.207 176.094 -0.421 0.000 1.035 208 V CA -0.301 61.809 62.300 -0.317 0.000 0.896 208 V CB 1.200 32.789 31.823 -0.390 0.000 0.986 208 V HN 0.791 nan 8.190 nan 0.000 0.447 209 F N 4.576 124.578 119.950 0.085 0.000 2.366 209 F HA 0.589 5.118 4.527 0.003 0.000 0.366 209 F C -0.329 175.550 175.800 0.132 0.000 1.096 209 F CA -0.490 57.555 58.000 0.075 0.000 1.060 209 F CB 1.468 40.497 39.000 0.048 0.000 1.282 209 F HN 0.255 nan 8.300 nan 0.000 0.450 210 L N 3.815 125.180 121.223 0.237 0.000 2.265 210 L HA 0.407 4.749 4.340 0.003 0.000 0.289 210 L C -0.433 176.544 176.870 0.179 0.000 1.033 210 L CA -0.277 54.695 54.840 0.221 0.000 0.814 210 L CB 1.059 43.209 42.059 0.152 0.000 1.203 210 L HN 0.466 nan 8.230 nan 0.000 0.423 211 N N 3.325 122.135 118.700 0.183 0.000 2.321 211 N HA 0.668 5.409 4.740 0.003 0.000 0.299 211 N C -1.367 174.214 175.510 0.118 0.000 1.048 211 N CA -0.454 52.674 53.050 0.131 0.000 0.836 211 N CB 1.261 39.819 38.487 0.118 0.000 1.269 211 N HN 0.400 nan 8.380 nan 0.000 0.486 212 L N 1.636 122.909 121.223 0.083 0.000 2.334 212 L HA 0.610 4.952 4.340 0.003 0.000 0.270 212 L C 1.264 178.166 176.870 0.054 0.000 1.018 212 L CA -0.944 53.936 54.840 0.066 0.000 0.811 212 L CB 1.458 43.545 42.059 0.047 0.000 1.271 212 L HN 0.662 nan 8.230 nan 0.000 0.443 213 A N -0.244 122.604 122.820 0.046 0.000 2.172 213 A HA -0.099 4.223 4.320 0.003 0.000 0.216 213 A C 1.208 178.809 177.584 0.029 0.000 1.154 213 A CA 1.215 53.274 52.037 0.037 0.000 0.701 213 A CB -0.391 18.629 19.000 0.033 0.000 0.789 213 A HN 0.844 nan 8.150 nan 0.000 0.465 214 D N 0.048 120.464 120.400 0.027 0.000 2.379 214 D HA 0.036 4.677 4.640 0.003 0.000 0.208 214 D C -0.611 175.702 176.300 0.022 0.000 1.065 214 D CA -0.069 53.944 54.000 0.022 0.000 0.848 214 D CB 0.038 40.848 40.800 0.017 0.000 0.949 214 D HN 0.300 nan 8.370 nan 0.000 0.509 215 D N 2.379 122.795 120.400 0.027 0.000 2.414 215 D HA 0.114 4.756 4.640 0.003 0.000 0.242 215 D C -2.168 174.145 176.300 0.022 0.000 1.129 215 D CA -1.226 52.790 54.000 0.026 0.000 0.885 215 D CB 0.312 41.132 40.800 0.034 0.000 1.198 215 D HN -0.076 nan 8.370 nan 0.000 0.437 216 P HA -0.066 nan 4.420 nan 0.000 0.261 216 P C 0.304 177.613 177.300 0.016 0.000 1.165 216 P CA 0.121 63.232 63.100 0.018 0.000 0.759 216 P CB 0.477 32.186 31.700 0.016 0.000 0.772 217 A N 4.067 126.898 122.820 0.018 0.000 1.948 217 A HA -0.207 4.115 4.320 0.003 0.000 0.220 217 A C 2.130 179.717 177.584 0.006 0.000 1.177 217 A CA 2.006 54.050 52.037 0.011 0.000 0.636 217 A CB -1.402 17.606 19.000 0.013 0.000 0.815 217 A HN 0.421 nan 8.150 nan 0.000 0.449 218 V N 0.177 120.102 119.914 0.019 0.000 2.332 218 V HA -0.293 3.828 4.120 0.003 0.000 0.248 218 V C 2.428 178.506 176.094 -0.026 0.000 1.055 218 V CA 2.239 64.557 62.300 0.030 0.000 1.038 218 V CB -0.799 31.061 31.823 0.061 0.000 0.651 218 V HN 0.620 nan 8.190 nan 0.000 0.450 219 E N -0.218 119.966 120.200 -0.027 0.000 2.114 219 E HA -0.323 4.029 4.350 0.003 0.000 0.199 219 E C 2.412 178.984 176.600 -0.046 0.000 1.008 219 E CA 1.645 58.018 56.400 -0.045 0.000 0.810 219 E CB -0.262 29.434 29.700 -0.007 0.000 0.739 219 E HN 0.492 nan 8.360 nan 0.000 0.456 220 R N 0.695 121.186 120.500 -0.015 0.000 2.096 220 R HA -0.131 4.211 4.340 0.003 0.000 0.235 220 R C 2.304 178.614 176.300 0.018 0.000 1.127 220 R CA 1.122 57.230 56.100 0.013 0.000 0.968 220 R CB -0.131 30.177 30.300 0.014 0.000 0.861 220 R HN 0.165 nan 8.270 nan 0.000 0.440 221 I N 0.377 120.919 120.570 -0.046 0.000 2.761 221 I HA -0.124 4.048 4.170 0.003 0.000 0.261 221 I C 1.921 177.962 176.117 -0.127 0.000 1.198 221 I CA 0.474 61.770 61.300 -0.006 0.000 1.482 221 I CB 0.127 38.165 38.000 0.064 0.000 1.100 221 I HN 0.066 nan 8.210 nan 0.000 0.445 222 V N -3.411 116.290 119.914 -0.356 0.000 3.650 222 V HA 0.086 4.208 4.120 0.003 0.000 0.271 222 V C 1.974 177.897 176.094 -0.285 0.000 1.281 222 V CA 0.677 62.655 62.300 -0.536 0.000 1.120 222 V CB -0.683 30.735 31.823 -0.675 0.000 0.856 222 V HN 0.238 nan 8.190 nan 0.000 0.443 223 T N 1.841 116.306 114.554 -0.148 0.000 2.746 223 T HA -0.021 4.330 4.350 0.003 0.000 0.267 223 T C -0.149 174.452 174.700 -0.165 0.000 1.039 223 T CA 2.236 64.267 62.100 -0.115 0.000 1.142 223 T CB -1.231 67.648 68.868 0.018 0.000 0.866 223 T HN 0.535 nan 8.240 nan 0.000 0.444 224 P HA 0.064 nan 4.420 nan 0.000 0.217 224 P C 1.445 178.660 177.300 -0.143 0.000 1.151 224 P CA 0.907 63.952 63.100 -0.092 0.000 0.828 224 P CB 0.038 31.702 31.700 -0.060 0.000 0.788 225 R N -0.864 119.551 120.500 -0.142 0.000 2.073 225 R HA 0.042 4.384 4.340 0.003 0.000 0.234 225 R C 2.492 178.660 176.300 -0.220 0.000 1.134 225 R CA 1.512 57.533 56.100 -0.131 0.000 0.952 225 R CB -1.098 29.146 30.300 -0.093 0.000 0.850 225 R HN 0.154 nan 8.270 nan 0.000 0.433 226 M N -0.355 119.026 119.600 -0.364 0.000 2.213 226 M HA -0.122 4.359 4.480 0.003 0.000 0.263 226 M C 2.253 178.036 176.300 -0.862 0.000 1.062 226 M CA 1.668 56.637 55.300 -0.551 0.000 1.105 226 M CB -0.370 31.841 32.600 -0.647 0.000 1.385 226 M HN 0.294 nan 8.290 nan 0.000 0.417 227 A N 0.803 123.095 122.820 -0.880 0.000 1.841 227 A HA -0.138 4.184 4.320 0.003 0.000 0.214 227 A C 2.079 179.577 177.584 -0.143 0.000 1.195 227 A CA 1.299 53.039 52.037 -0.496 0.000 0.611 227 A CB -1.002 17.874 19.000 -0.207 0.000 0.835 227 A HN 0.427 nan 8.150 nan 0.000 0.443 228 L N -0.267 120.890 121.223 -0.110 0.000 2.043 228 L HA -0.222 4.119 4.340 0.003 0.000 0.212 228 L C 2.827 179.702 176.870 0.007 0.000 1.075 228 L CA 1.935 56.767 54.840 -0.013 0.000 0.752 228 L CB -0.909 41.151 42.059 0.001 0.000 0.891 228 L HN 0.457 nan 8.230 nan 0.000 0.432 229 T N -0.446 114.083 114.554 -0.042 0.000 2.746 229 T HA -0.167 4.184 4.350 0.003 0.000 0.267 229 T C 2.003 176.727 174.700 0.040 0.000 1.039 229 T CA 1.143 63.237 62.100 -0.010 0.000 1.142 229 T CB -0.337 68.501 68.868 -0.050 0.000 0.866 229 T HN 0.458 nan 8.240 nan 0.000 0.444 230 A N 1.919 124.768 122.820 0.049 0.000 1.865 230 A HA 0.088 4.410 4.320 0.003 0.000 0.217 230 A C 2.746 180.411 177.584 0.135 0.000 1.191 230 A CA 2.031 54.161 52.037 0.155 0.000 0.623 230 A CB -1.370 17.819 19.000 0.314 0.000 0.826 230 A HN 0.530 nan 8.150 nan 0.000 0.444 231 A N -0.302 122.575 122.820 0.094 0.000 1.948 231 A HA -0.235 4.086 4.320 0.003 0.000 0.220 231 A C 1.926 179.533 177.584 0.038 0.000 1.177 231 A CA 1.875 53.947 52.037 0.058 0.000 0.636 231 A CB -0.595 18.444 19.000 0.065 0.000 0.815 231 A HN 0.689 nan 8.150 nan 0.000 0.449 232 E N -1.898 118.331 120.200 0.048 0.000 2.107 232 E HA -0.173 4.179 4.350 0.003 0.000 0.191 232 E C 1.897 178.519 176.600 0.037 0.000 0.982 232 E CA 1.272 57.668 56.400 -0.006 0.000 0.809 232 E CB -0.318 29.355 29.700 -0.044 0.000 0.756 232 E HN 0.816 nan 8.360 nan 0.000 0.459 233 Y N 1.681 121.958 120.300 -0.038 0.000 2.145 233 Y HA -0.202 4.350 4.550 0.002 0.000 0.286 233 Y C 1.899 177.726 175.900 -0.121 0.000 1.145 233 Y CA 1.425 59.494 58.100 -0.052 0.000 1.148 233 Y CB -0.267 38.151 38.460 -0.070 0.000 0.981 233 Y HN -0.077 nan 8.280 nan 0.000 0.507 234 L N -0.274 120.779 121.223 -0.282 0.000 2.141 234 L HA -0.132 4.209 4.340 0.003 0.000 0.209 234 L C 2.724 179.441 176.870 -0.255 0.000 1.094 234 L CA 1.077 55.665 54.840 -0.420 0.000 0.763 234 L CB -0.817 41.120 42.059 -0.203 0.000 0.908 234 L HN 0.346 nan 8.230 nan 0.000 0.437 235 A N -1.369 121.371 122.820 -0.133 0.000 1.930 235 A HA -0.186 4.135 4.320 0.003 0.000 0.215 235 A C 2.035 179.599 177.584 -0.033 0.000 1.176 235 A CA 1.111 53.102 52.037 -0.078 0.000 0.632 235 A CB -0.400 18.583 19.000 -0.029 0.000 0.819 235 A HN 0.407 nan 8.150 nan 0.000 0.445 236 Y N -0.288 119.909 120.300 -0.173 0.000 2.265 236 Y HA 0.150 4.702 4.550 0.004 0.000 0.290 236 Y C 2.263 178.093 175.900 -0.117 0.000 1.137 236 Y CA 1.436 59.452 58.100 -0.141 0.000 1.147 236 Y CB -0.427 37.949 38.460 -0.141 0.000 1.104 236 Y HN 0.350 nan 8.280 nan 0.000 0.514 237 E N -0.489 119.588 120.200 -0.205 0.000 2.038 237 E HA -0.190 4.162 4.350 0.003 0.000 0.195 237 E C -0.029 176.513 176.600 -0.096 0.000 1.000 237 E CA 1.518 57.784 56.400 -0.225 0.000 0.803 237 E CB -0.166 29.418 29.700 -0.194 0.000 0.750 237 E HN 0.405 nan 8.360 nan 0.000 0.448 238 H N -2.070 116.752 119.070 -0.413 0.000 2.495 238 H HA 0.420 4.978 4.556 0.003 0.000 0.350 238 H C 0.114 175.293 175.328 -0.249 0.000 1.202 238 H CA -0.472 55.397 56.048 -0.299 0.000 1.322 238 H CB 1.381 30.970 29.762 -0.289 0.000 1.544 238 H HN 0.116 nan 8.280 nan 0.000 0.565 239 G N 1.527 110.281 108.800 -0.076 0.000 3.515 239 G HA2 0.412 4.373 3.960 0.003 0.000 0.288 239 G HA3 0.412 4.373 3.960 0.003 0.000 0.288 239 G C -0.321 174.497 174.900 -0.136 0.000 1.012 239 G CA -0.404 44.624 45.100 -0.120 0.000 1.689 239 G HN 0.339 nan 8.290 nan 0.000 0.572 240 M N 0.559 120.070 119.600 -0.148 0.000 2.724 240 M HA 0.418 4.900 4.480 0.003 0.000 0.310 240 M C -0.696 175.470 176.300 -0.223 0.000 1.217 240 M CA -0.972 54.242 55.300 -0.142 0.000 0.894 240 M CB 2.202 34.750 32.600 -0.086 0.000 1.719 240 M HN 0.148 nan 8.290 nan 0.000 0.479 241 H N 1.375 120.459 119.070 0.024 0.000 2.597 241 H HA 0.466 5.024 4.556 0.002 0.000 0.303 241 H C -1.160 174.008 175.328 -0.267 0.000 1.057 241 H CA -0.277 55.791 56.048 0.034 0.000 1.261 241 H CB 0.748 30.670 29.762 0.267 0.000 1.397 241 H HN 0.303 nan 8.280 nan 0.000 0.461 242 V N 4.727 124.577 119.914 -0.106 0.000 2.547 242 V HA 0.198 4.320 4.120 0.003 0.000 0.299 242 V C 0.022 176.021 176.094 -0.157 0.000 1.040 242 V CA -0.934 61.206 62.300 -0.268 0.000 0.913 242 V CB 2.162 33.911 31.823 -0.124 0.000 0.992 242 V HN 0.368 nan 8.190 nan 0.000 0.449 243 L N 5.313 126.402 121.223 -0.223 0.000 2.313 243 L HA 0.686 5.027 4.340 0.003 0.000 0.283 243 L C -0.489 176.390 176.870 0.015 0.000 1.013 243 L CA -0.108 54.728 54.840 -0.006 0.000 0.816 243 L CB 1.821 43.962 42.059 0.136 0.000 1.236 243 L HN 0.480 nan 8.230 nan 0.000 0.419 244 V N 6.447 126.385 119.914 0.040 0.000 2.334 244 V HA 0.405 4.527 4.120 0.003 0.000 0.281 244 V C 0.002 176.095 176.094 -0.001 0.000 1.016 244 V CA -0.622 61.698 62.300 0.033 0.000 0.832 244 V CB 1.024 32.872 31.823 0.042 0.000 0.999 244 V HN 0.721 nan 8.190 nan 0.000 0.439 245 I N 4.371 124.914 120.570 -0.045 0.000 2.385 245 I HA 0.666 4.838 4.170 0.003 0.000 0.294 245 I C -0.697 175.255 176.117 -0.275 0.000 0.988 245 I CA 0.003 61.210 61.300 -0.154 0.000 1.265 245 I CB 1.235 39.133 38.000 -0.171 0.000 1.388 245 I HN 0.477 nan 8.210 nan 0.000 0.480 246 L N 6.495 127.570 121.223 -0.247 0.000 2.417 246 L HA 0.347 4.688 4.340 0.003 0.000 0.259 246 L C 0.188 176.929 176.870 -0.215 0.000 1.023 246 L CA -0.426 54.282 54.840 -0.220 0.000 0.901 246 L CB 1.370 43.343 42.059 -0.143 0.000 1.227 246 L HN 0.792 nan 8.230 nan 0.000 0.454 247 T N 1.464 115.857 114.554 -0.270 0.000 2.870 247 T HA 0.062 4.414 4.350 0.003 0.000 0.300 247 T C 0.233 174.931 174.700 -0.002 0.000 0.989 247 T CA 0.258 62.281 62.100 -0.129 0.000 1.139 247 T CB 0.123 68.926 68.868 -0.109 0.000 0.920 247 T HN 0.671 nan 8.240 nan 0.000 0.537 248 D N 2.975 123.386 120.400 0.019 0.000 3.620 248 D HA -0.170 4.472 4.640 0.003 0.000 0.237 248 D C 0.755 177.066 176.300 0.017 0.000 1.111 248 D CA 0.864 54.886 54.000 0.035 0.000 1.070 248 D CB -0.840 40.026 40.800 0.111 0.000 0.891 248 D HN 0.810 nan 8.370 nan 0.000 0.412 249 I N 0.189 120.735 120.570 -0.039 0.000 3.684 249 I HA -0.026 4.145 4.170 0.003 0.000 0.304 249 I C 1.919 178.068 176.117 0.054 0.000 1.278 249 I CA 0.877 62.174 61.300 -0.005 0.000 1.272 249 I CB 0.042 37.972 38.000 -0.116 0.000 1.029 249 I HN 0.221 nan 8.210 nan 0.000 0.458 250 T N -1.625 112.931 114.554 0.004 0.000 2.995 250 T HA 0.036 4.387 4.350 0.003 0.000 0.269 250 T C 1.477 176.194 174.700 0.028 0.000 1.091 250 T CA 0.872 62.969 62.100 -0.005 0.000 1.128 250 T CB -0.573 68.260 68.868 -0.058 0.000 0.891 250 T HN 0.372 nan 8.240 nan 0.000 0.492 251 N N 0.505 119.242 118.700 0.062 0.000 2.331 251 N HA 0.016 4.757 4.740 0.003 0.000 0.180 251 N C 1.300 176.867 175.510 0.095 0.000 1.019 251 N CA 0.707 53.799 53.050 0.071 0.000 0.881 251 N CB -0.495 38.042 38.487 0.084 0.000 0.972 251 N HN 0.610 nan 8.380 nan 0.000 0.435 252 Y N 1.652 121.961 120.300 0.015 0.000 2.130 252 Y HA -0.035 4.517 4.550 0.003 0.000 0.287 252 Y C 2.349 178.268 175.900 0.032 0.000 1.124 252 Y CA 1.743 59.861 58.100 0.030 0.000 1.118 252 Y CB -0.430 38.052 38.460 0.038 0.000 0.994 252 Y HN 0.044 nan 8.280 nan 0.000 0.497 253 A N 0.254 123.215 122.820 0.235 0.000 1.917 253 A HA -0.312 4.010 4.320 0.003 0.000 0.219 253 A C 2.114 179.704 177.584 0.010 0.000 1.182 253 A CA 2.208 54.311 52.037 0.110 0.000 0.633 253 A CB -1.006 18.023 19.000 0.048 0.000 0.819 253 A HN 0.682 nan 8.150 nan 0.000 0.448 254 E N -0.526 119.670 120.200 -0.006 0.000 2.051 254 E HA -0.102 4.250 4.350 0.003 0.000 0.192 254 E C 2.235 178.825 176.600 -0.015 0.000 0.991 254 E CA 1.176 57.576 56.400 0.000 0.000 0.799 254 E CB -0.284 29.418 29.700 0.003 0.000 0.748 254 E HN 0.583 nan 8.360 nan 0.000 0.449 255 A N 0.981 123.763 122.820 -0.063 0.000 1.858 255 A HA -0.107 4.215 4.320 0.003 0.000 0.216 255 A C 1.041 178.558 177.584 -0.112 0.000 1.190 255 A CA 0.646 52.629 52.037 -0.091 0.000 0.617 255 A CB -0.833 18.086 19.000 -0.136 0.000 0.827 255 A HN 0.263 nan 8.150 nan 0.000 0.443 256 L N 0.820 121.925 121.223 -0.198 0.000 2.706 256 L HA -0.108 4.234 4.340 0.003 0.000 0.282 256 L C 1.735 178.574 176.870 -0.051 0.000 1.219 256 L CA -0.548 54.205 54.840 -0.144 0.000 0.935 256 L CB 0.042 42.016 42.059 -0.142 0.000 1.204 256 L HN 0.401 nan 8.230 nan 0.000 0.491 257 R N 1.920 122.401 120.500 -0.032 0.000 2.224 257 R HA -0.238 4.103 4.340 0.003 0.000 0.255 257 R C 0.811 177.109 176.300 -0.004 0.000 1.130 257 R CA 1.710 57.805 56.100 -0.008 0.000 0.957 257 R CB -0.171 30.129 30.300 -0.001 0.000 0.907 257 R HN 0.719 nan 8.270 nan 0.000 0.446 258 Q N -3.322 116.470 119.800 -0.015 0.000 2.086 258 Q HA 0.339 4.681 4.340 0.003 0.000 0.438 258 Q C -0.124 175.851 176.000 -0.042 0.000 0.424 258 Q CA -0.075 55.724 55.803 -0.007 0.000 1.060 258 Q CB 0.277 28.991 28.738 -0.040 0.000 0.715 258 Q HN 0.067 nan 8.270 nan 0.000 0.329 259 M N -0.493 119.042 119.600 -0.109 0.000 2.705 259 M HA 0.688 5.169 4.480 0.003 0.000 0.272 259 M C 0.970 177.178 176.300 -0.153 0.000 1.172 259 M CA 0.185 55.383 55.300 -0.171 0.000 0.901 259 M CB 0.846 33.285 32.600 -0.269 0.000 1.516 259 M HN 0.722 nan 8.290 nan 0.000 0.530 260 G N -0.021 108.647 108.800 -0.219 0.000 2.498 260 G HA2 0.180 4.142 3.960 0.003 0.000 0.251 260 G HA3 0.180 4.142 3.960 0.003 0.000 0.251 260 G C 0.001 174.867 174.900 -0.056 0.000 1.170 260 G CA -0.220 44.826 45.100 -0.090 0.000 0.944 260 G HN 2.011 nan 8.290 nan 0.000 0.567 277 Y N 1.772 122.133 120.300 0.101 0.000 2.274 277 Y HA -0.161 4.391 4.550 0.003 0.000 0.290 277 Y C 2.545 178.487 175.900 0.069 0.000 1.145 277 Y CA 2.146 60.308 58.100 0.103 0.000 1.203 277 Y CB -0.229 38.285 38.460 0.090 0.000 0.984 277 Y HN 0.568 nan 8.280 nan 0.000 0.533 278 T N -3.158 111.494 114.554 0.164 0.000 3.009 278 T HA -0.120 4.232 4.350 0.003 0.000 0.258 278 T C 1.361 176.052 174.700 -0.015 0.000 1.063 278 T CA 1.037 63.168 62.100 0.052 0.000 1.139 278 T CB -0.437 68.451 68.868 0.034 0.000 0.890 278 T HN 0.346 nan 8.240 nan 0.000 0.471 279 D N 1.054 121.468 120.400 0.023 0.000 2.182 279 D HA -0.095 4.546 4.640 0.003 0.000 0.201 279 D C 1.839 178.147 176.300 0.015 0.000 0.986 279 D CA 0.660 54.679 54.000 0.033 0.000 0.847 279 D CB -0.426 40.428 40.800 0.090 0.000 0.942 279 D HN 0.227 nan 8.370 nan 0.000 0.467 280 L N 0.224 121.461 121.223 0.023 0.000 2.217 280 L HA 0.177 4.519 4.340 0.003 0.000 0.211 280 L C 2.319 178.917 176.870 -0.454 0.000 1.107 280 L CA 1.277 56.093 54.840 -0.040 0.000 0.783 280 L CB -0.774 41.401 42.059 0.192 0.000 0.919 280 L HN 0.167 nan 8.230 nan 0.000 0.442 281 A N -1.122 121.334 122.820 -0.607 0.000 2.015 281 A HA -0.178 4.144 4.320 0.003 0.000 0.219 281 A C 2.363 179.489 177.584 -0.764 0.000 1.163 281 A CA 1.779 53.079 52.037 -1.228 0.000 0.646 281 A CB -0.953 17.682 19.000 -0.609 0.000 0.806 281 A HN 0.519 nan 8.150 nan 0.000 0.448 282 T N -1.839 112.479 114.554 -0.394 0.000 2.915 282 T HA -0.023 4.329 4.350 0.003 0.000 0.269 282 T C 1.769 176.333 174.700 -0.227 0.000 1.071 282 T CA 1.327 63.287 62.100 -0.235 0.000 1.132 282 T CB -0.396 68.410 68.868 -0.103 0.000 0.878 282 T HN 0.316 nan 8.240 nan 0.000 0.479 283 L N 0.041 121.096 121.223 -0.280 0.000 2.071 283 L HA 0.103 4.444 4.340 0.003 0.000 0.201 283 L C 2.716 179.460 176.870 -0.211 0.000 1.076 283 L CA 1.448 56.177 54.840 -0.185 0.000 0.755 283 L CB -0.607 41.375 42.059 -0.128 0.000 0.915 283 L HN 0.412 nan 8.230 nan 0.000 0.445 284 Y N -1.180 118.887 120.300 -0.389 0.000 2.571 284 Y HA -0.014 4.537 4.550 0.001 0.000 0.294 284 Y C 2.231 177.944 175.900 -0.312 0.000 1.141 284 Y CA 0.194 57.977 58.100 -0.529 0.000 1.308 284 Y CB -0.799 36.998 38.460 -1.105 0.000 1.002 284 Y HN 0.120 nan 8.280 nan 0.000 0.551 285 E N 2.174 122.201 120.200 -0.287 0.000 2.150 285 E HA -0.109 4.242 4.350 0.003 0.000 0.193 285 E C 0.544 176.953 176.600 -0.318 0.000 0.985 285 E CA 0.471 56.732 56.400 -0.231 0.000 0.814 285 E CB -0.050 29.504 29.700 -0.243 0.000 0.752 285 E HN 0.570 nan 8.360 nan 0.000 0.466 286 R N 0.469 120.827 120.500 -0.236 0.000 4.792 286 R HA 0.297 4.639 4.340 0.003 0.000 0.205 286 R C -0.386 175.817 176.300 -0.161 0.000 1.875 286 R CA 0.043 56.024 56.100 -0.199 0.000 1.588 286 R CB 0.150 30.462 30.300 0.021 0.000 1.401 286 R HN -0.038 nan 8.270 nan 0.000 0.834 287 A N -0.111 122.463 122.820 -0.410 0.000 2.520 287 A HA 0.840 5.162 4.320 0.003 0.000 0.298 287 A C -0.319 177.107 177.584 -0.262 0.000 1.051 287 A CA -0.337 51.608 52.037 -0.153 0.000 0.690 287 A CB 2.080 21.070 19.000 -0.018 0.000 1.281 287 A HN 0.467 nan 8.150 nan 0.000 0.402 288 G N -0.196 108.670 108.800 0.109 0.000 2.333 288 G HA2 0.565 4.527 3.960 0.003 0.000 0.288 288 G HA3 0.565 4.527 3.960 0.003 0.000 0.288 288 G C -1.658 173.420 174.900 0.295 0.000 1.286 288 G CA -0.080 45.125 45.100 0.174 0.000 0.865 288 G HN 1.484 nan 8.290 nan 0.000 0.506 289 I N 0.582 121.299 120.570 0.245 0.000 2.353 289 I HA 0.628 4.800 4.170 0.003 0.000 0.293 289 I C 1.105 177.336 176.117 0.190 0.000 0.992 289 I CA -1.462 59.963 61.300 0.208 0.000 1.268 289 I CB 0.729 38.827 38.000 0.164 0.000 1.387 289 I HN 0.770 nan 8.210 nan 0.000 0.478 290 V N 2.116 122.104 119.914 0.123 0.000 3.385 290 V HA 0.465 4.587 4.120 0.003 0.000 0.301 290 V C 0.531 176.681 176.094 0.093 0.000 1.082 290 V CA -1.050 61.282 62.300 0.054 0.000 1.085 290 V CB 0.105 31.975 31.823 0.079 0.000 1.152 290 V HN 0.718 nan 8.190 nan 0.000 0.465 291 K N 0.635 121.090 120.400 0.093 0.000 2.326 291 K HA 0.494 4.815 4.320 0.003 0.000 0.275 291 K C 1.090 177.806 176.600 0.192 0.000 1.018 291 K CA 0.814 57.186 56.287 0.143 0.000 0.962 291 K CB 0.634 33.212 32.500 0.129 0.000 0.953 291 K HN 1.374 nan 8.250 nan 0.000 0.475 292 G N 1.611 110.479 108.800 0.113 0.000 2.195 292 G HA2 -0.309 3.653 3.960 0.003 0.000 0.246 292 G HA3 -0.309 3.653 3.960 0.003 0.000 0.246 292 G C 0.545 175.477 174.900 0.055 0.000 0.984 292 G CA 0.266 45.407 45.100 0.067 0.000 0.633 292 G HN 1.092 nan 8.290 nan 0.000 0.525 293 A N -0.937 121.927 122.820 0.073 0.000 2.744 293 A HA -0.252 4.070 4.320 0.003 0.000 0.300 293 A C 1.291 178.912 177.584 0.062 0.000 1.512 293 A CA 2.669 54.753 52.037 0.079 0.000 0.851 293 A CB -1.535 17.512 19.000 0.078 0.000 0.987 293 A HN 1.042 nan 8.150 nan 0.000 0.507 294 K N -1.197 119.214 120.400 0.018 0.000 2.414 294 K HA 0.397 4.719 4.320 0.003 0.000 0.204 294 K C 0.771 177.270 176.600 -0.168 0.000 1.026 294 K CA 0.565 56.828 56.287 -0.040 0.000 1.108 294 K CB 0.772 33.246 32.500 -0.043 0.000 0.855 294 K HN 0.880 nan 8.250 nan 0.000 0.517 295 G N 0.116 108.812 108.800 -0.173 0.000 2.559 295 G HA2 0.447 4.409 3.960 0.003 0.000 0.291 295 G HA3 0.447 4.409 3.960 0.003 0.000 0.291 295 G C -1.462 173.403 174.900 -0.058 0.000 1.424 295 G CA -0.537 44.358 45.100 -0.343 0.000 0.786 295 G HN 0.017 nan 8.290 nan 0.000 0.485 296 S N -1.819 113.924 115.700 0.071 0.000 2.552 296 S HA 0.657 5.129 4.470 0.003 0.000 0.272 296 S C -1.561 173.163 174.600 0.206 0.000 1.150 296 S CA -0.696 57.650 58.200 0.243 0.000 0.849 296 S CB 1.728 65.156 63.200 0.381 0.000 1.113 296 S HN 1.180 nan 8.310 nan 0.000 0.458 297 V N 2.453 122.500 119.914 0.223 0.000 2.347 297 V HA 0.596 4.718 4.120 0.003 0.000 0.280 297 V C -0.263 175.936 176.094 0.175 0.000 1.021 297 V CA -0.139 62.283 62.300 0.204 0.000 0.847 297 V CB 1.100 33.113 31.823 0.316 0.000 0.990 297 V HN 1.030 nan 8.190 nan 0.000 0.444 298 T N 5.227 119.861 114.554 0.134 0.000 2.829 298 T HA 0.524 4.876 4.350 0.003 0.000 0.280 298 T C -0.588 174.169 174.700 0.096 0.000 0.999 298 T CA -0.471 61.698 62.100 0.116 0.000 0.983 298 T CB 1.759 70.700 68.868 0.123 0.000 0.968 298 T HN 0.662 nan 8.240 nan 0.000 0.446 299 Q N 2.721 122.577 119.800 0.093 0.000 2.330 299 Q HA 0.646 4.987 4.340 0.003 0.000 0.269 299 Q C -1.075 174.966 176.000 0.068 0.000 1.022 299 Q CA -0.796 55.061 55.803 0.091 0.000 0.796 299 Q CB 0.885 29.706 28.738 0.137 0.000 1.271 299 Q HN 0.785 nan 8.270 nan 0.000 0.450 300 I N 1.892 122.478 120.570 0.026 0.000 2.563 300 I HA 0.567 4.739 4.170 0.003 0.000 0.276 300 I C -2.726 173.340 176.117 -0.085 0.000 1.074 300 I CA -2.322 58.970 61.300 -0.014 0.000 1.124 300 I CB 1.334 39.336 38.000 0.003 0.000 1.225 300 I HN 0.345 nan 8.210 nan 0.000 0.482 301 P HA 0.417 nan 4.420 nan 0.000 0.282 301 P C -0.546 176.620 177.300 -0.222 0.000 1.259 301 P CA -0.412 62.532 63.100 -0.260 0.000 0.826 301 P CB 2.298 33.676 31.700 -0.537 0.000 1.064 302 I N 0.026 120.478 120.570 -0.197 0.000 2.362 302 I HA 0.458 4.629 4.170 0.003 0.000 0.289 302 I C -0.970 175.013 176.117 -0.223 0.000 0.994 302 I CA -1.151 60.046 61.300 -0.171 0.000 1.158 302 I CB 0.890 38.839 38.000 -0.085 0.000 1.315 302 I HN 0.076 nan 8.210 nan 0.000 0.451 303 L N 7.111 128.173 121.223 -0.268 0.000 2.313 303 L HA 0.495 4.837 4.340 0.003 0.000 0.273 303 L C 0.421 177.012 176.870 -0.465 0.000 1.028 303 L CA -0.370 54.292 54.840 -0.297 0.000 0.871 303 L CB 0.851 42.777 42.059 -0.221 0.000 1.242 303 L HN 0.813 nan 8.230 nan 0.000 0.434 304 S N 3.220 118.673 115.700 -0.411 0.000 2.758 304 S HA 0.888 5.360 4.470 0.003 0.000 0.292 304 S C -0.245 174.169 174.600 -0.310 0.000 1.131 304 S CA -0.875 57.055 58.200 -0.450 0.000 0.997 304 S CB 2.053 64.986 63.200 -0.446 0.000 1.111 304 S HN 0.522 nan 8.310 nan 0.000 0.552 305 M N -1.113 118.341 119.600 -0.243 0.000 2.322 305 M HA 0.426 4.908 4.480 0.003 0.000 0.286 305 M C -3.028 173.226 176.300 -0.077 0.000 1.111 305 M CA -1.834 53.384 55.300 -0.137 0.000 0.941 305 M CB 0.550 33.080 32.600 -0.117 0.000 1.671 305 M HN 0.339 nan 8.290 nan 0.000 0.470 306 P HA 0.220 nan 4.420 nan 0.000 0.216 306 P C 0.857 178.155 177.300 -0.002 0.000 1.156 306 P CA 2.098 65.191 63.100 -0.011 0.000 0.855 306 P CB 0.568 32.267 31.700 -0.002 0.000 0.786 307 G N -2.011 106.789 108.800 -0.000 0.000 3.206 307 G HA2 0.022 3.983 3.960 0.003 0.000 0.111 307 G HA3 0.022 3.983 3.960 0.003 0.000 0.111 307 G C -1.299 173.609 174.900 0.014 0.000 1.043 307 G CA -0.194 44.911 45.100 0.010 0.000 1.273 307 G HN 0.046 nan 8.290 nan 0.000 0.502 308 D N 1.754 122.164 120.400 0.018 0.000 2.344 308 D HA 0.431 5.073 4.640 0.003 0.000 0.239 308 D C -0.967 175.348 176.300 0.025 0.000 1.064 308 D CA -0.327 53.687 54.000 0.024 0.000 0.829 308 D CB 2.108 42.924 40.800 0.026 0.000 1.129 308 D HN 0.272 nan 8.370 nan 0.000 0.506 309 D N 1.910 122.329 120.400 0.031 0.000 2.358 309 D HA 0.056 4.698 4.640 0.003 0.000 0.244 309 D C 1.631 177.965 176.300 0.057 0.000 1.163 309 D CA -0.435 53.586 54.000 0.035 0.000 0.945 309 D CB 1.385 42.203 40.800 0.031 0.000 1.152 309 D HN 0.377 nan 8.370 nan 0.000 0.451 310 I N -0.133 120.476 120.570 0.066 0.000 2.104 310 I HA -0.150 4.022 4.170 0.003 0.000 0.218 310 I C 1.238 177.403 176.117 0.081 0.000 1.048 310 I CA 0.999 62.340 61.300 0.069 0.000 1.344 310 I CB -0.819 37.221 38.000 0.066 0.000 1.116 310 I HN 0.243 nan 8.210 nan 0.000 0.392 311 T N -0.368 114.249 114.554 0.105 0.000 3.266 311 T HA 0.329 4.681 4.350 0.003 0.000 0.278 311 T C 0.679 175.407 174.700 0.048 0.000 1.010 311 T CA -0.198 61.938 62.100 0.061 0.000 0.909 311 T CB -0.496 68.383 68.868 0.019 0.000 1.122 311 T HN 0.392 nan 8.240 nan 0.000 0.536 312 H N 1.772 120.858 119.070 0.026 0.000 2.560 312 H HA 0.221 4.779 4.556 0.002 0.000 0.324 312 H C -1.311 174.043 175.328 0.043 0.000 1.329 312 H CA 0.060 56.131 56.048 0.038 0.000 2.007 312 H CB -0.721 29.067 29.762 0.043 0.000 1.551 312 H HN 0.227 nan 8.280 nan 0.000 0.623 313 P HA 0.084 nan 4.420 nan 0.000 0.279 313 P C 0.121 177.536 177.300 0.192 0.000 1.239 313 P CA -0.201 63.012 63.100 0.188 0.000 0.789 313 P CB 0.952 32.712 31.700 0.100 0.000 0.933 314 I N 2.389 122.961 120.570 0.003 0.000 2.779 314 I HA 0.367 4.539 4.170 0.003 0.000 0.285 314 I C -2.454 173.674 176.117 0.018 0.000 1.134 314 I CA -1.481 59.732 61.300 -0.145 0.000 1.398 314 I CB -0.043 37.679 38.000 -0.463 0.000 1.404 314 I HN 0.331 nan 8.210 nan 0.000 0.587 315 P HA 0.430 nan 4.420 nan 0.000 0.327 315 P C -1.744 175.714 177.300 0.263 0.000 0.978 315 P CA -0.045 63.187 63.100 0.220 0.000 0.656 315 P CB 1.073 32.876 31.700 0.171 0.000 1.512 316 D N -0.543 120.081 120.400 0.373 0.000 2.432 316 D HA 0.329 4.970 4.640 0.003 0.000 0.265 316 D C -0.047 176.421 176.300 0.279 0.000 1.160 316 D CA -0.214 53.928 54.000 0.236 0.000 0.911 316 D CB -0.357 40.465 40.800 0.036 0.000 1.052 316 D HN -0.116 nan 8.370 nan 0.000 0.508 317 L N 2.177 123.532 121.223 0.221 0.000 2.612 317 L HA 0.093 4.435 4.340 0.003 0.000 0.230 317 L C 2.078 179.061 176.870 0.189 0.000 1.140 317 L CA 0.552 55.530 54.840 0.230 0.000 0.896 317 L CB -0.726 41.437 42.059 0.172 0.000 1.065 317 L HN 0.466 nan 8.230 nan 0.000 0.447 318 S N -2.052 113.725 115.700 0.127 0.000 2.595 318 S HA -0.045 4.427 4.470 0.003 0.000 0.235 318 S C 1.892 176.476 174.600 -0.026 0.000 0.974 318 S CA 0.664 58.897 58.200 0.055 0.000 0.942 318 S CB -0.504 62.710 63.200 0.024 0.000 0.766 318 S HN 0.408 nan 8.310 nan 0.000 0.536 319 G N -0.754 108.028 108.800 -0.029 0.000 2.650 319 G HA2 0.053 4.014 3.960 0.003 0.000 0.214 319 G HA3 0.053 4.014 3.960 0.003 0.000 0.214 319 G C 0.949 175.352 174.900 -0.828 0.000 1.136 319 G CA 0.124 45.060 45.100 -0.273 0.000 0.789 319 G HN 0.589 nan 8.290 nan 0.000 0.536 320 Y N -0.067 119.974 120.300 -0.432 0.000 2.301 320 Y HA 0.258 4.810 4.550 0.004 0.000 0.295 320 Y C 1.356 177.103 175.900 -0.254 0.000 1.126 320 Y CA -0.553 57.315 58.100 -0.386 0.000 1.154 320 Y CB 0.323 38.720 38.460 -0.104 0.000 1.075 320 Y HN 0.123 nan 8.280 nan 0.000 0.534 321 I N 1.464 122.061 120.570 0.045 0.000 2.574 321 I HA 0.041 4.212 4.170 0.003 0.000 0.291 321 I C 0.607 176.682 176.117 -0.071 0.000 1.131 321 I CA 1.065 62.366 61.300 0.002 0.000 1.352 321 I CB 0.131 38.138 38.000 0.011 0.000 1.431 321 I HN 0.304 nan 8.210 nan 0.000 0.543 322 T N 1.285 115.794 114.554 -0.076 0.000 3.092 322 T HA 0.337 4.689 4.350 0.003 0.000 0.273 322 T C 0.751 175.423 174.700 -0.046 0.000 0.898 322 T CA 0.002 62.050 62.100 -0.087 0.000 0.868 322 T CB -0.294 68.489 68.868 -0.141 0.000 1.228 322 T HN 0.597 nan 8.240 nan 0.000 0.555 323 E N 0.842 121.028 120.200 -0.023 0.000 2.714 323 E HA 0.534 4.886 4.350 0.003 0.000 0.219 323 E C 0.751 177.358 176.600 0.012 0.000 0.979 323 E CA -0.105 56.294 56.400 -0.001 0.000 1.092 323 E CB 1.333 31.040 29.700 0.011 0.000 1.049 323 E HN 0.706 nan 8.360 nan 0.000 0.487 324 G N 1.755 110.557 108.800 0.004 0.000 2.422 324 G HA2 -0.051 3.911 3.960 0.003 0.000 0.607 324 G HA3 -0.051 3.911 3.960 0.003 0.000 0.607 324 G C -1.438 173.473 174.900 0.018 0.000 1.270 324 G CA -0.436 44.670 45.100 0.010 0.000 0.992 324 G HN 0.079 nan 8.290 nan 0.000 0.499 325 Q N -1.249 118.565 119.800 0.023 0.000 2.687 325 Q HA 0.629 4.971 4.340 0.003 0.000 0.295 325 Q C -1.079 174.954 176.000 0.055 0.000 0.920 325 Q CA -0.462 55.366 55.803 0.041 0.000 0.766 325 Q CB 1.547 30.307 28.738 0.037 0.000 1.467 325 Q HN 2.149 nan 8.270 nan 0.000 0.415 326 I N -1.230 119.386 120.570 0.077 0.000 2.525 326 I HA 0.766 4.937 4.170 0.003 0.000 0.301 326 I C -1.007 175.181 176.117 0.118 0.000 0.992 326 I CA -1.037 60.315 61.300 0.086 0.000 1.162 326 I CB 2.131 40.174 38.000 0.072 0.000 1.332 326 I HN 0.291 nan 8.210 nan 0.000 0.458 327 V N 6.803 126.786 119.914 0.116 0.000 2.326 327 V HA 0.291 4.412 4.120 0.003 0.000 0.281 327 V C 0.136 176.312 176.094 0.136 0.000 1.015 327 V CA -0.684 61.707 62.300 0.151 0.000 0.823 327 V CB 1.149 33.039 31.823 0.112 0.000 1.009 327 V HN 0.620 nan 8.190 nan 0.000 0.436 328 V N 4.737 124.731 119.914 0.133 0.000 2.508 328 V HA 0.594 4.716 4.120 0.003 0.000 0.281 328 V C 0.729 176.895 176.094 0.119 0.000 1.041 328 V CA 0.105 62.467 62.300 0.103 0.000 1.016 328 V CB 1.156 33.033 31.823 0.089 0.000 0.984 328 V HN 0.957 nan 8.190 nan 0.000 0.478 329 A N 5.270 128.161 122.820 0.119 0.000 2.340 329 A HA 0.643 4.964 4.320 0.003 0.000 0.331 329 A C 0.902 178.563 177.584 0.130 0.000 1.140 329 A CA -0.719 51.392 52.037 0.124 0.000 0.801 329 A CB 1.147 20.226 19.000 0.131 0.000 1.234 329 A HN 0.819 nan 8.150 nan 0.000 0.469 330 R N 0.284 120.855 120.500 0.119 0.000 2.119 330 R HA -0.060 4.281 4.340 0.003 0.000 0.222 330 R C 1.678 178.075 176.300 0.163 0.000 1.088 330 R CA 1.194 57.378 56.100 0.139 0.000 0.984 330 R CB 0.014 30.376 30.300 0.104 0.000 0.884 330 R HN 0.942 nan 8.270 nan 0.000 0.447 331 E N 1.272 121.549 120.200 0.128 0.000 2.097 331 E HA -0.215 4.137 4.350 0.003 0.000 0.196 331 E C 1.780 178.454 176.600 0.124 0.000 1.000 331 E CA 1.274 57.741 56.400 0.113 0.000 0.804 331 E CB 0.067 29.825 29.700 0.097 0.000 0.740 331 E HN 0.295 nan 8.360 nan 0.000 0.454 332 L N -1.015 120.296 121.223 0.147 0.000 2.202 332 L HA -0.042 4.300 4.340 0.003 0.000 0.205 332 L C 2.582 179.538 176.870 0.143 0.000 1.083 332 L CA 0.897 55.821 54.840 0.141 0.000 0.790 332 L CB -0.512 41.636 42.059 0.147 0.000 0.942 332 L HN 0.185 nan 8.230 nan 0.000 0.452 333 H N 0.814 119.933 119.070 0.083 0.000 2.352 333 H HA -0.140 4.418 4.556 0.003 0.000 0.299 333 H C 2.430 177.803 175.328 0.075 0.000 1.097 333 H CA 1.837 57.937 56.048 0.086 0.000 1.311 333 H CB 0.144 29.959 29.762 0.087 0.000 1.377 333 H HN 0.064 nan 8.280 nan 0.000 0.504 334 R N 0.221 120.772 120.500 0.085 0.000 2.081 334 R HA -0.099 4.242 4.340 0.003 0.000 0.235 334 R C 1.903 178.190 176.300 -0.021 0.000 1.131 334 R CA 1.764 57.879 56.100 0.025 0.000 0.960 334 R CB -0.098 30.253 30.300 0.085 0.000 0.856 334 R HN 0.530 nan 8.270 nan 0.000 0.436 335 K N -0.260 120.147 120.400 0.010 0.000 2.522 335 K HA 0.133 4.455 4.320 0.003 0.000 0.194 335 K C 0.437 177.032 176.600 -0.008 0.000 1.026 335 K CA 0.638 56.930 56.287 0.010 0.000 1.119 335 K CB 0.497 33.019 32.500 0.037 0.000 0.856 335 K HN 0.184 nan 8.250 nan 0.000 0.513 336 G N 2.257 111.025 108.800 -0.053 0.000 2.248 336 G HA2 -0.243 3.719 3.960 0.003 0.000 0.263 336 G HA3 -0.243 3.719 3.960 0.003 0.000 0.263 336 G C -0.137 174.765 174.900 0.003 0.000 1.082 336 G CA 0.339 45.400 45.100 -0.065 0.000 0.863 336 G HN 0.666 nan 8.290 nan 0.000 0.495 337 I N -2.345 118.249 120.570 0.040 0.000 2.603 337 I HA 0.942 5.113 4.170 0.003 0.000 0.300 337 I C -0.659 175.555 176.117 0.161 0.000 1.017 337 I CA -1.885 59.467 61.300 0.086 0.000 1.098 337 I CB 2.196 40.233 38.000 0.062 0.000 1.279 337 I HN 0.088 nan 8.210 nan 0.000 0.437 338 Y N 6.096 126.416 120.300 0.034 0.000 2.457 338 Y HA 0.653 5.205 4.550 0.003 0.000 0.343 338 Y C -2.803 173.110 175.900 0.022 0.000 0.994 338 Y CA -2.267 55.866 58.100 0.055 0.000 1.031 338 Y CB 2.607 41.110 38.460 0.072 0.000 1.246 338 Y HN 0.447 nan 8.280 nan 0.000 0.449 339 P HA 0.244 nan 4.420 nan 0.000 0.279 339 P C -2.681 174.455 177.300 -0.273 0.000 1.239 339 P CA -2.029 60.527 63.100 -0.907 0.000 0.789 339 P CB 0.986 32.176 31.700 -0.849 0.000 0.933 340 P HA 0.195 nan 4.420 nan 0.000 0.249 340 P C 0.004 177.333 177.300 0.049 0.000 1.686 340 P CA 0.223 63.349 63.100 0.045 0.000 0.873 340 P CB -0.548 31.246 31.700 0.156 0.000 1.828 341 I N 0.435 121.010 120.570 0.008 0.000 2.441 341 I HA 0.071 4.243 4.170 0.003 0.000 0.287 341 I C 0.980 177.171 176.117 0.123 0.000 1.049 341 I CA -0.011 61.321 61.300 0.053 0.000 1.381 341 I CB 0.495 38.506 38.000 0.018 0.000 1.409 341 I HN 0.032 nan 8.210 nan 0.000 0.523 342 N N 5.995 124.786 118.700 0.151 0.000 2.501 342 N HA 0.234 4.976 4.740 0.003 0.000 0.245 342 N C -0.671 174.968 175.510 0.215 0.000 0.974 342 N CA -0.417 52.758 53.050 0.209 0.000 0.941 342 N CB 1.471 40.066 38.487 0.179 0.000 1.122 342 N HN 0.367 nan 8.380 nan 0.000 0.507 343 V N 5.276 125.355 119.914 0.274 0.000 2.924 343 V HA 0.074 4.196 4.120 0.003 0.000 0.305 343 V C 1.189 177.458 176.094 0.292 0.000 1.073 343 V CA 0.274 62.729 62.300 0.259 0.000 1.098 343 V CB 0.925 32.891 31.823 0.237 0.000 1.000 343 V HN 0.856 nan 8.190 nan 0.000 0.484 344 L N 3.267 124.705 121.223 0.359 0.000 2.962 344 L HA -0.119 4.223 4.340 0.003 0.000 0.424 344 L C -0.858 176.084 176.870 0.119 0.000 0.702 344 L CA 2.537 57.565 54.840 0.313 0.000 3.054 344 L CB -2.515 39.706 42.059 0.271 0.000 0.739 344 L HN 0.766 nan 8.230 nan 0.000 0.730 345 P HA 0.043 nan 4.420 nan 0.000 0.219 345 P C 0.643 177.966 177.300 0.039 0.000 1.150 345 P CA 0.934 64.054 63.100 0.033 0.000 0.814 345 P CB -0.011 31.704 31.700 0.025 0.000 0.787 346 S N 0.524 116.286 115.700 0.103 0.000 2.592 346 S HA 0.396 4.868 4.470 0.003 0.000 0.271 346 S C 0.028 174.712 174.600 0.139 0.000 1.326 346 S CA -0.177 58.086 58.200 0.104 0.000 1.024 346 S CB 0.332 63.607 63.200 0.125 0.000 0.921 346 S HN 0.076 nan 8.310 nan 0.000 0.527 347 L N 1.493 122.777 121.223 0.101 0.000 2.472 347 L HA 0.715 5.057 4.340 0.003 0.000 0.260 347 L C -0.946 175.976 176.870 0.087 0.000 0.963 347 L CA -0.117 54.787 54.840 0.107 0.000 0.829 347 L CB 2.261 44.347 42.059 0.044 0.000 1.348 347 L HN 0.572 nan 8.230 nan 0.000 0.408 348 S N 3.352 119.110 115.700 0.098 0.000 2.707 348 S HA 0.547 5.019 4.470 0.003 0.000 0.303 348 S C 0.626 175.260 174.600 0.057 0.000 1.132 348 S CA -0.612 57.630 58.200 0.070 0.000 1.046 348 S CB 1.167 64.412 63.200 0.074 0.000 1.004 348 S HN 0.847 nan 8.310 nan 0.000 0.483 349 R N 3.114 123.636 120.500 0.036 0.000 2.093 349 R HA 0.159 4.500 4.340 0.003 0.000 0.224 349 R C 0.840 177.154 176.300 0.023 0.000 1.101 349 R CA 1.060 57.174 56.100 0.023 0.000 0.979 349 R CB -0.205 30.101 30.300 0.009 0.000 0.877 349 R HN 0.598 nan 8.270 nan 0.000 0.441 350 L N 0.477 121.717 121.223 0.028 0.000 2.728 350 L HA 0.210 4.551 4.340 0.003 0.000 0.235 350 L C 1.950 178.837 176.870 0.028 0.000 1.197 350 L CA -0.233 54.623 54.840 0.027 0.000 0.992 350 L CB -0.083 41.995 42.059 0.031 0.000 1.263 350 L HN 0.151 nan 8.230 nan 0.000 0.484 351 M N 0.629 120.244 119.600 0.025 0.000 2.080 351 M HA -0.218 4.264 4.480 0.003 0.000 0.260 351 M C 1.870 178.156 176.300 -0.024 0.000 1.068 351 M CA 1.867 57.171 55.300 0.007 0.000 1.109 351 M CB -0.045 32.558 32.600 0.005 0.000 1.342 351 M HN 0.451 nan 8.290 nan 0.000 0.405 352 N N -0.089 118.601 118.700 -0.018 0.000 2.364 352 N HA -0.089 4.652 4.740 0.003 0.000 0.183 352 N C 0.640 176.147 175.510 -0.005 0.000 1.022 352 N CA 1.217 54.252 53.050 -0.024 0.000 0.883 352 N CB -0.296 38.186 38.487 -0.008 0.000 0.965 352 N HN 0.301 nan 8.380 nan 0.000 0.438 353 S N -0.026 115.682 115.700 0.013 0.000 2.767 353 S HA 0.352 4.824 4.470 0.003 0.000 0.253 353 S C 0.846 175.472 174.600 0.044 0.000 1.082 353 S CA -0.352 57.865 58.200 0.029 0.000 1.148 353 S CB 0.158 63.378 63.200 0.034 0.000 0.808 353 S HN 0.492 nan 8.310 nan 0.000 0.466 354 G N 0.609 109.433 108.800 0.040 0.000 3.705 354 G HA2 0.279 4.240 3.960 0.003 0.000 0.237 354 G HA3 0.279 4.240 3.960 0.003 0.000 0.237 354 G C -0.250 174.685 174.900 0.058 0.000 3.926 354 G CA -0.358 44.794 45.100 0.086 0.000 0.492 354 G HN 0.430 nan 8.290 nan 0.000 0.257 355 I N -1.023 119.536 120.570 -0.017 0.000 3.912 355 I HA 0.378 4.549 4.170 0.003 0.000 0.272 355 I C 1.546 177.629 176.117 -0.057 0.000 1.082 355 I CA 0.871 62.093 61.300 -0.128 0.000 1.353 355 I CB -0.111 37.707 38.000 -0.302 0.000 1.892 355 I HN 0.377 nan 8.210 nan 0.000 0.394 356 G N 1.540 110.319 108.800 -0.034 0.000 2.751 356 G HA2 0.339 4.300 3.960 0.003 0.000 0.142 356 G HA3 0.339 4.300 3.960 0.003 0.000 0.142 356 G C 0.366 175.280 174.900 0.024 0.000 1.783 356 G CA 0.346 45.447 45.100 0.002 0.000 1.018 356 G HN 0.557 nan 8.290 nan 0.000 0.474 357 A N -0.941 121.904 122.820 0.041 0.000 2.524 357 A HA 0.480 4.801 4.320 0.003 0.000 0.250 357 A C 1.572 179.178 177.584 0.037 0.000 1.078 357 A CA 1.069 53.135 52.037 0.048 0.000 0.761 357 A CB -0.785 18.249 19.000 0.057 0.000 1.012 357 A HN 2.393 nan 8.150 nan 0.000 0.500 358 G N 2.179 110.998 108.800 0.032 0.000 2.258 358 G HA2 -0.295 3.666 3.960 0.003 0.000 0.274 358 G HA3 -0.295 3.666 3.960 0.003 0.000 0.274 358 G C 0.696 175.618 174.900 0.037 0.000 1.021 358 G CA 1.194 46.313 45.100 0.031 0.000 0.798 358 G HN 0.850 nan 8.290 nan 0.000 0.507 359 K N -2.010 118.405 120.400 0.026 0.000 2.410 359 K HA 0.176 4.498 4.320 0.003 0.000 0.204 359 K C 2.484 179.059 176.600 -0.042 0.000 1.268 359 K CA 1.206 57.518 56.287 0.041 0.000 0.896 359 K CB 0.356 32.888 32.500 0.054 0.000 1.401 359 K HN 0.442 nan 8.250 nan 0.000 0.479 360 T N -2.128 112.356 114.554 -0.118 0.000 3.321 360 T HA 0.342 4.693 4.350 0.003 0.000 0.251 360 T C 0.253 174.877 174.700 -0.125 0.000 0.999 360 T CA -0.379 61.573 62.100 -0.247 0.000 1.186 360 T CB 0.745 69.390 68.868 -0.372 0.000 1.163 360 T HN -0.013 nan 8.240 nan 0.000 0.399 361 R N -0.097 120.375 120.500 -0.048 0.000 3.197 361 R HA 0.197 4.539 4.340 0.003 0.000 0.261 361 R C -0.108 176.202 176.300 0.016 0.000 1.015 361 R CA -0.196 55.893 56.100 -0.019 0.000 0.949 361 R CB 1.017 31.286 30.300 -0.053 0.000 1.256 361 R HN 0.315 nan 8.270 nan 0.000 0.514 362 E N 0.942 121.165 120.200 0.039 0.000 2.058 362 E HA -0.252 4.099 4.350 0.003 0.000 0.194 362 E C 0.780 177.247 176.600 -0.222 0.000 0.997 362 E CA 1.821 58.247 56.400 0.043 0.000 0.801 362 E CB -0.007 29.852 29.700 0.267 0.000 0.746 362 E HN 0.644 nan 8.360 nan 0.000 0.450 363 D N 0.390 120.582 120.400 -0.347 0.000 2.351 363 D HA -0.213 4.429 4.640 0.003 0.000 0.216 363 D C 1.559 177.727 176.300 -0.220 0.000 0.968 363 D CA 0.944 54.575 54.000 -0.615 0.000 0.899 363 D CB -0.606 40.166 40.800 -0.047 0.000 0.907 363 D HN 0.444 nan 8.370 nan 0.000 0.514 364 H N 0.909 119.864 119.070 -0.192 0.000 2.261 364 H HA -0.189 4.369 4.556 0.004 0.000 0.290 364 H C 2.079 177.333 175.328 -0.125 0.000 1.081 364 H CA 1.978 57.948 56.048 -0.129 0.000 1.196 364 H CB 0.190 29.877 29.762 -0.125 0.000 1.350 364 H HN -0.106 nan 8.280 nan 0.000 0.498 365 K N 0.591 120.990 120.400 -0.001 0.000 2.113 365 K HA -0.148 4.174 4.320 0.003 0.000 0.208 365 K C 2.166 178.757 176.600 -0.014 0.000 1.047 365 K CA 1.206 57.468 56.287 -0.042 0.000 0.928 365 K CB -0.376 32.091 32.500 -0.055 0.000 0.716 365 K HN 0.438 nan 8.250 nan 0.000 0.446 366 A N 0.310 123.091 122.820 -0.066 0.000 1.968 366 A HA -0.047 4.275 4.320 0.003 0.000 0.217 366 A C 2.282 179.813 177.584 -0.089 0.000 1.169 366 A CA 1.075 53.081 52.037 -0.051 0.000 0.638 366 A CB -0.218 18.743 19.000 -0.065 0.000 0.812 366 A HN 0.130 nan 8.150 nan 0.000 0.446 367 V N -0.828 119.002 119.914 -0.139 0.000 2.453 367 V HA -0.147 3.975 4.120 0.003 0.000 0.247 367 V C 2.745 178.750 176.094 -0.149 0.000 1.048 367 V CA 2.074 64.223 62.300 -0.252 0.000 1.049 367 V CB -0.391 31.250 31.823 -0.303 0.000 0.672 367 V HN 0.619 nan 8.190 nan 0.000 0.457 368 S N -0.151 115.519 115.700 -0.049 0.000 2.356 368 S HA -0.225 4.247 4.470 0.003 0.000 0.223 368 S C 1.775 176.380 174.600 0.008 0.000 1.032 368 S CA 1.796 59.963 58.200 -0.054 0.000 1.005 368 S CB -0.408 62.790 63.200 -0.004 0.000 0.867 368 S HN 0.639 nan 8.310 nan 0.000 0.449 369 D N 0.897 121.349 120.400 0.087 0.000 2.133 369 D HA -0.100 4.542 4.640 0.003 0.000 0.195 369 D C 2.268 178.632 176.300 0.106 0.000 0.997 369 D CA 1.025 55.118 54.000 0.154 0.000 0.840 369 D CB -0.388 40.463 40.800 0.085 0.000 0.947 369 D HN 0.386 nan 8.370 nan 0.000 0.452 370 Q N -0.337 119.469 119.800 0.010 0.000 2.079 370 Q HA 0.014 4.356 4.340 0.003 0.000 0.200 370 Q C 2.377 178.369 176.000 -0.014 0.000 0.974 370 Q CA 0.770 56.551 55.803 -0.036 0.000 0.840 370 Q CB -0.247 28.411 28.738 -0.133 0.000 0.898 370 Q HN 0.429 nan 8.270 nan 0.000 0.430 371 M N -1.161 118.439 119.600 -0.001 0.000 2.156 371 M HA -0.149 4.333 4.480 0.003 0.000 0.264 371 M C 1.947 178.261 176.300 0.023 0.000 1.067 371 M CA 1.211 56.557 55.300 0.077 0.000 1.131 371 M CB -0.500 32.107 32.600 0.012 0.000 1.368 371 M HN 0.175 nan 8.290 nan 0.000 0.416 372 Y N 0.581 120.865 120.300 -0.028 0.000 2.014 372 Y HA -0.371 4.181 4.550 0.003 0.000 0.272 372 Y C 2.721 178.620 175.900 -0.003 0.000 1.164 372 Y CA 1.367 59.456 58.100 -0.017 0.000 1.114 372 Y CB -0.292 38.166 38.460 -0.004 0.000 0.961 372 Y HN 0.273 nan 8.280 nan 0.000 0.489 373 A N -0.198 122.738 122.820 0.193 0.000 1.902 373 A HA -0.131 4.191 4.320 0.003 0.000 0.217 373 A C 2.387 180.046 177.584 0.125 0.000 1.181 373 A CA 1.710 53.808 52.037 0.102 0.000 0.623 373 A CB -1.515 17.524 19.000 0.064 0.000 0.818 373 A HN 0.567 nan 8.150 nan 0.000 0.443 374 G N -1.962 106.932 108.800 0.157 0.000 2.402 374 G HA2 -0.238 3.724 3.960 0.003 0.000 0.216 374 G HA3 -0.238 3.724 3.960 0.003 0.000 0.216 374 G C 1.556 176.709 174.900 0.422 0.000 1.162 374 G CA 1.218 46.466 45.100 0.247 0.000 0.777 374 G HN 0.502 nan 8.290 nan 0.000 0.539 375 Y N 1.999 122.370 120.300 0.118 0.000 2.263 375 Y HA 0.163 4.714 4.550 0.002 0.000 0.292 375 Y C 2.829 178.709 175.900 -0.033 0.000 1.130 375 Y CA 0.582 58.622 58.100 -0.100 0.000 1.179 375 Y CB -0.414 37.649 38.460 -0.662 0.000 0.998 375 Y HN 0.245 nan 8.280 nan 0.000 0.532 376 A N -0.215 122.601 122.820 -0.007 0.000 1.873 376 A HA -0.152 4.169 4.320 0.003 0.000 0.215 376 A C 2.235 179.773 177.584 -0.077 0.000 1.186 376 A CA 1.651 53.636 52.037 -0.088 0.000 0.616 376 A CB -0.674 18.306 19.000 -0.033 0.000 0.823 376 A HN 0.439 nan 8.150 nan 0.000 0.442 377 E N -0.418 119.771 120.200 -0.018 0.000 2.274 377 E HA -0.086 4.266 4.350 0.003 0.000 0.194 377 E C 1.965 178.546 176.600 -0.031 0.000 0.996 377 E CA 0.867 57.224 56.400 -0.073 0.000 0.840 377 E CB -0.179 29.431 29.700 -0.150 0.000 0.772 377 E HN 0.553 nan 8.360 nan 0.000 0.491 378 G N 0.425 109.293 108.800 0.114 0.000 2.426 378 G HA2 -0.166 3.796 3.960 0.003 0.000 0.214 378 G HA3 -0.166 3.796 3.960 0.003 0.000 0.214 378 G C 1.680 176.596 174.900 0.026 0.000 1.156 378 G CA -0.070 45.139 45.100 0.182 0.000 0.802 378 G HN 0.126 nan 8.290 nan 0.000 0.534 379 R N 0.168 120.592 120.500 -0.127 0.000 2.193 379 R HA -0.033 4.308 4.340 0.003 0.000 0.229 379 R C 1.750 177.982 176.300 -0.112 0.000 1.110 379 R CA 1.136 57.113 56.100 -0.205 0.000 0.988 379 R CB -0.037 30.015 30.300 -0.414 0.000 0.871 379 R HN 0.222 nan 8.270 nan 0.000 0.458 380 D N 0.302 120.649 120.400 -0.088 0.000 2.149 380 D HA -0.067 4.575 4.640 0.003 0.000 0.201 380 D C 1.564 177.838 176.300 -0.043 0.000 0.972 380 D CA 0.894 54.853 54.000 -0.068 0.000 0.835 380 D CB 0.104 40.858 40.800 -0.078 0.000 0.966 380 D HN 0.144 nan 8.370 nan 0.000 0.476 381 L N 0.040 121.248 121.223 -0.024 0.000 2.478 381 L HA 0.107 4.449 4.340 0.003 0.000 0.223 381 L C 2.146 179.027 176.870 0.018 0.000 1.140 381 L CA 0.300 55.140 54.840 0.001 0.000 0.842 381 L CB -0.034 42.041 42.059 0.027 0.000 0.953 381 L HN -0.098 nan 8.230 nan 0.000 0.452 382 R N 0.177 120.684 120.500 0.012 0.000 2.148 382 R HA -0.077 4.265 4.340 0.003 0.000 0.227 382 R C 2.279 178.582 176.300 0.005 0.000 1.103 382 R CA 1.008 57.118 56.100 0.015 0.000 0.983 382 R CB -0.427 29.877 30.300 0.007 0.000 0.874 382 R HN 0.443 nan 8.270 nan 0.000 0.451 383 G N 1.989 110.785 108.800 -0.008 0.000 2.556 383 G HA2 -0.234 3.727 3.960 0.003 0.000 0.215 383 G HA3 -0.234 3.727 3.960 0.003 0.000 0.215 383 G C 1.316 176.214 174.900 -0.004 0.000 1.258 383 G CA 0.619 45.713 45.100 -0.010 0.000 0.811 383 G HN 0.381 nan 8.290 nan 0.000 0.557 384 L N 0.276 121.495 121.223 -0.006 0.000 2.675 384 L HA 0.286 4.627 4.340 0.003 0.000 0.238 384 L C 2.037 178.911 176.870 0.007 0.000 1.155 384 L CA 0.088 54.927 54.840 -0.003 0.000 0.881 384 L CB -0.137 41.917 42.059 -0.009 0.000 1.008 384 L HN 0.031 nan 8.230 nan 0.000 0.443 385 V N 1.161 121.082 119.914 0.013 0.000 2.270 385 V HA -0.188 3.934 4.120 0.003 0.000 0.245 385 V C 2.840 178.943 176.094 0.016 0.000 1.043 385 V CA 1.976 64.289 62.300 0.021 0.000 1.014 385 V CB -0.482 31.359 31.823 0.030 0.000 0.645 385 V HN 0.677 nan 8.190 nan 0.000 0.447 386 A N -0.487 122.341 122.820 0.013 0.000 2.235 386 A HA 0.075 4.397 4.320 0.003 0.000 0.208 386 A C 1.965 179.553 177.584 0.007 0.000 1.172 386 A CA 1.134 53.178 52.037 0.011 0.000 0.786 386 A CB -0.461 18.545 19.000 0.011 0.000 0.804 386 A HN 0.728 nan 8.150 nan 0.000 0.479 387 I N -3.110 117.463 120.570 0.005 0.000 3.708 387 I HA 0.147 4.319 4.170 0.003 0.000 0.302 387 I C 0.869 176.988 176.117 0.004 0.000 1.255 387 I CA 0.829 62.130 61.300 0.003 0.000 1.362 387 I CB 0.983 38.982 38.000 -0.002 0.000 1.100 387 I HN 0.044 nan 8.210 nan 0.000 0.434 388 V N -1.313 118.604 119.914 0.006 0.000 3.261 388 V HA 0.740 4.861 4.120 0.003 0.000 0.330 388 V C 0.692 176.793 176.094 0.011 0.000 1.461 388 V CA -0.135 62.169 62.300 0.007 0.000 1.127 388 V CB -0.870 30.956 31.823 0.005 0.000 1.044 388 V HN 0.656 nan 8.190 nan 0.000 0.499 389 G N 1.356 110.164 108.800 0.013 0.000 2.814 389 G HA2 -0.258 3.704 3.960 0.003 0.000 0.677 389 G HA3 -0.258 3.704 3.960 0.003 0.000 0.677 389 G C 0.217 175.130 174.900 0.021 0.000 1.429 389 G CA 0.301 45.411 45.100 0.017 0.000 0.868 389 G HN 0.506 nan 8.290 nan 0.000 0.553 390 K N -0.022 120.394 120.400 0.025 0.000 2.288 390 K HA 0.046 4.368 4.320 0.003 0.000 0.201 390 K C 1.407 178.027 176.600 0.033 0.000 1.048 390 K CA 1.722 58.029 56.287 0.033 0.000 0.956 390 K CB -0.029 32.493 32.500 0.036 0.000 0.746 390 K HN 0.554 nan 8.250 nan 0.000 0.461 391 E N -0.873 119.343 120.200 0.027 0.000 3.601 391 E HA 0.330 4.681 4.350 0.003 0.000 0.273 391 E C 0.393 177.006 176.600 0.021 0.000 1.368 391 E CA 0.753 57.168 56.400 0.025 0.000 1.286 391 E CB 0.226 29.939 29.700 0.021 0.000 1.383 391 E HN 0.119 nan 8.360 nan 0.000 0.746 392 A N -1.075 121.755 122.820 0.018 0.000 3.100 392 A HA -0.234 4.088 4.320 0.003 0.000 0.268 392 A C 0.159 177.751 177.584 0.015 0.000 1.227 392 A CA 1.170 53.215 52.037 0.013 0.000 0.967 392 A CB -1.939 17.067 19.000 0.010 0.000 1.066 392 A HN 0.183 nan 8.150 nan 0.000 0.787 393 L N 1.474 122.710 121.223 0.022 0.000 2.324 393 L HA 0.507 4.848 4.340 0.003 0.000 0.274 393 L C 0.884 177.775 176.870 0.035 0.000 1.012 393 L CA 0.674 55.531 54.840 0.028 0.000 0.859 393 L CB 1.348 43.429 42.059 0.038 0.000 1.224 393 L HN 0.590 nan 8.230 nan 0.000 0.429 394 S N 1.527 117.245 115.700 0.029 0.000 2.542 394 S HA -0.067 4.405 4.470 0.003 0.000 0.287 394 S C 1.138 175.769 174.600 0.052 0.000 1.315 394 S CA -0.028 58.192 58.200 0.034 0.000 1.037 394 S CB 0.445 63.660 63.200 0.025 0.000 0.822 394 S HN 0.736 nan 8.310 nan 0.000 0.513 395 E N 1.505 121.733 120.200 0.046 0.000 2.048 395 E HA -0.290 4.062 4.350 0.003 0.000 0.202 395 E C 2.300 178.945 176.600 0.075 0.000 1.021 395 E CA 1.631 58.060 56.400 0.050 0.000 0.825 395 E CB -0.213 29.506 29.700 0.031 0.000 0.756 395 E HN 0.722 nan 8.360 nan 0.000 0.454 396 R N 0.903 121.457 120.500 0.089 0.000 2.162 396 R HA -0.262 4.080 4.340 0.003 0.000 0.245 396 R C 1.538 178.010 176.300 0.287 0.000 1.129 396 R CA 2.466 58.665 56.100 0.165 0.000 0.940 396 R CB -0.361 30.030 30.300 0.152 0.000 0.875 396 R HN 0.131 nan 8.270 nan 0.000 0.437 397 D N -0.710 119.810 120.400 0.200 0.000 2.219 397 D HA -0.076 4.565 4.640 0.003 0.000 0.205 397 D C 1.669 178.109 176.300 0.234 0.000 0.970 397 D CA 1.480 55.605 54.000 0.210 0.000 0.851 397 D CB -0.218 40.627 40.800 0.075 0.000 0.943 397 D HN 0.351 nan 8.370 nan 0.000 0.488 398 T N 0.245 114.903 114.554 0.173 0.000 2.951 398 T HA -0.074 4.278 4.350 0.003 0.000 0.268 398 T C 1.775 176.599 174.700 0.207 0.000 1.073 398 T CA 0.901 63.097 62.100 0.161 0.000 1.134 398 T CB 0.088 69.023 68.868 0.112 0.000 0.884 398 T HN 0.013 nan 8.240 nan 0.000 0.479 399 K N 0.748 121.252 120.400 0.173 0.000 2.062 399 K HA 0.127 4.449 4.320 0.003 0.000 0.205 399 K C 1.690 178.423 176.600 0.222 0.000 1.051 399 K CA 1.063 57.418 56.287 0.115 0.000 0.941 399 K CB -0.466 31.942 32.500 -0.153 0.000 0.719 399 K HN 0.292 nan 8.250 nan 0.000 0.440 400 F N 0.737 120.793 119.950 0.178 0.000 2.084 400 F HA -0.158 4.370 4.527 0.003 0.000 0.296 400 F C 2.140 178.086 175.800 0.244 0.000 1.111 400 F CA 0.947 59.067 58.000 0.201 0.000 1.224 400 F CB -0.480 38.576 39.000 0.093 0.000 0.991 400 F HN -0.028 nan 8.300 nan 0.000 0.471 401 L N 0.655 122.099 121.223 0.367 0.000 1.997 401 L HA -0.290 4.052 4.340 0.003 0.000 0.216 401 L C 2.089 179.096 176.870 0.228 0.000 1.074 401 L CA 2.252 57.237 54.840 0.242 0.000 0.763 401 L CB -0.842 41.323 42.059 0.177 0.000 0.890 401 L HN 0.278 nan 8.230 nan 0.000 0.434 402 E N -1.030 119.318 120.200 0.247 0.000 2.072 402 E HA -0.265 4.087 4.350 0.003 0.000 0.191 402 E C 1.998 178.683 176.600 0.141 0.000 0.985 402 E CA 1.349 57.854 56.400 0.174 0.000 0.801 402 E CB -0.301 29.537 29.700 0.230 0.000 0.750 402 E HN 0.513 nan 8.360 nan 0.000 0.452 403 F N 1.379 121.399 119.950 0.118 0.000 2.120 403 F HA -0.309 4.220 4.527 0.002 0.000 0.300 403 F C 2.141 178.042 175.800 0.169 0.000 1.095 403 F CA 1.541 59.595 58.000 0.090 0.000 1.249 403 F CB -0.137 38.898 39.000 0.059 0.000 0.995 403 F HN -0.005 nan 8.300 nan 0.000 0.480 404 A N -0.221 122.743 122.820 0.239 0.000 1.933 404 A HA -0.226 4.095 4.320 0.003 0.000 0.218 404 A C 1.765 179.471 177.584 0.202 0.000 1.175 404 A CA 2.176 54.396 52.037 0.305 0.000 0.628 404 A CB -1.080 18.116 19.000 0.327 0.000 0.814 404 A HN 0.501 nan 8.150 nan 0.000 0.444 405 D N -0.252 120.214 120.400 0.110 0.000 2.097 405 D HA -0.077 4.565 4.640 0.003 0.000 0.197 405 D C 1.870 178.155 176.300 -0.025 0.000 0.984 405 D CA 1.029 55.062 54.000 0.055 0.000 0.826 405 D CB -0.189 40.633 40.800 0.038 0.000 0.973 405 D HN 0.404 nan 8.370 nan 0.000 0.460 406 L N -0.396 120.764 121.223 -0.105 0.000 2.083 406 L HA -0.129 4.213 4.340 0.003 0.000 0.209 406 L C 2.097 178.832 176.870 -0.224 0.000 1.083 406 L CA 0.621 55.359 54.840 -0.170 0.000 0.752 406 L CB -0.324 41.608 42.059 -0.212 0.000 0.899 406 L HN 0.073 nan 8.230 nan 0.000 0.433 407 F N 1.392 121.032 119.950 -0.516 0.000 2.075 407 F HA -0.266 4.263 4.527 0.003 0.000 0.297 407 F C 2.619 178.216 175.800 -0.338 0.000 1.113 407 F CA 2.096 59.735 58.000 -0.602 0.000 1.218 407 F CB -0.128 38.292 39.000 -0.966 0.000 0.984 407 F HN 0.179 nan 8.300 nan 0.000 0.472 408 E N -1.056 119.116 120.200 -0.046 0.000 2.274 408 E HA -0.189 4.163 4.350 0.003 0.000 0.194 408 E C 1.451 178.013 176.600 -0.063 0.000 0.996 408 E CA 1.194 57.578 56.400 -0.028 0.000 0.840 408 E CB -0.483 29.287 29.700 0.117 0.000 0.772 408 E HN 0.414 nan 8.360 nan 0.000 0.491 409 D N 1.293 121.650 120.400 -0.072 0.000 2.107 409 D HA -0.083 4.558 4.640 0.003 0.000 0.204 409 D C 1.840 178.082 176.300 -0.096 0.000 0.978 409 D CA 1.028 54.990 54.000 -0.063 0.000 0.852 409 D CB 0.210 40.980 40.800 -0.050 0.000 1.008 409 D HN -0.088 nan 8.370 nan 0.000 0.458 410 K N -0.178 120.145 120.400 -0.127 0.000 1.995 410 K HA -0.041 4.281 4.320 0.003 0.000 0.207 410 K C 2.276 178.760 176.600 -0.193 0.000 1.041 410 K CA 0.432 56.641 56.287 -0.129 0.000 0.942 410 K CB -1.164 31.277 32.500 -0.098 0.000 0.731 410 K HN 0.184 nan 8.250 nan 0.000 0.439 411 F N 1.615 121.286 119.950 -0.464 0.000 2.113 411 F HA -0.191 4.337 4.527 0.002 0.000 0.297 411 F C 2.119 177.592 175.800 -0.545 0.000 1.103 411 F CA 1.106 58.734 58.000 -0.620 0.000 1.248 411 F CB -0.047 38.273 39.000 -1.134 0.000 0.999 411 F HN -0.262 nan 8.300 nan 0.000 0.475 412 V N 0.201 119.894 119.914 -0.370 0.000 2.346 412 V HA -0.106 4.016 4.120 0.003 0.000 0.244 412 V C 1.304 177.285 176.094 -0.188 0.000 1.037 412 V CA 0.936 63.092 62.300 -0.241 0.000 1.029 412 V CB -0.643 31.119 31.823 -0.102 0.000 0.663 412 V HN 0.076 nan 8.190 nan 0.000 0.454 413 R N 1.272 121.693 120.500 -0.133 0.000 2.570 413 R HA 0.170 4.511 4.340 0.003 0.000 0.277 413 R C -0.202 176.050 176.300 -0.079 0.000 1.039 413 R CA 0.504 56.569 56.100 -0.059 0.000 1.065 413 R CB 0.182 30.464 30.300 -0.031 0.000 0.964 413 R HN 0.525 nan 8.270 nan 0.000 0.428 414 Q N 2.115 121.920 119.800 0.009 0.000 2.503 414 Q HA 0.275 4.617 4.340 0.003 0.000 0.268 414 Q C -1.104 174.981 176.000 0.141 0.000 0.982 414 Q CA -0.549 55.256 55.803 0.004 0.000 0.907 414 Q CB 1.615 30.310 28.738 -0.072 0.000 1.467 414 Q HN 0.876 nan 8.270 nan 0.000 0.394 415 G N 1.086 109.930 108.800 0.074 0.000 2.636 415 G HA2 0.070 4.032 3.960 0.003 0.000 0.246 415 G HA3 0.070 4.032 3.960 0.003 0.000 0.246 415 G C 0.310 175.288 174.900 0.129 0.000 1.216 415 G CA 0.108 45.290 45.100 0.137 0.000 0.854 415 G HN 0.985 nan 8.290 nan 0.000 0.572 416 W N 1.618 122.864 121.300 -0.089 0.000 2.336 416 W HA -0.180 4.482 4.660 0.003 0.000 0.277 416 W C 1.317 177.830 176.519 -0.011 0.000 1.211 416 W CA 1.161 58.435 57.345 -0.118 0.000 1.187 416 W CB 0.003 29.351 29.460 -0.187 0.000 1.132 416 W HN 0.600 nan 8.180 nan 0.000 0.562 417 N N 0.747 118.754 118.700 -1.155 0.000 2.784 417 N HA -0.064 4.678 4.740 0.003 0.000 0.227 417 N C -0.132 175.060 175.510 -0.531 0.000 1.109 417 N CA 0.461 52.813 53.050 -1.162 0.000 1.184 417 N CB -0.469 36.951 38.487 -1.779 0.000 1.554 417 N HN 0.223 nan 8.380 nan 0.000 0.589 418 E N 0.949 120.882 120.200 -0.446 0.000 1.171 418 E HA -0.291 4.061 4.350 0.003 0.000 0.344 418 E C -0.902 175.567 176.600 -0.217 0.000 0.544 418 E CA 0.180 56.422 56.400 -0.264 0.000 1.283 418 E CB -1.026 28.568 29.700 -0.176 0.000 0.485 418 E HN 0.320 nan 8.360 nan 0.000 0.366 419 N N 3.860 122.437 118.700 -0.205 0.000 3.103 419 N HA -0.013 4.728 4.740 0.003 0.000 0.305 419 N C -0.687 174.746 175.510 -0.129 0.000 1.232 419 N CA -0.200 52.755 53.050 -0.159 0.000 1.190 419 N CB 0.020 38.418 38.487 -0.148 0.000 1.461 419 N HN 0.342 nan 8.380 nan 0.000 0.538 420 R N 0.681 121.098 120.500 -0.138 0.000 2.488 420 R HA -0.026 4.316 4.340 0.003 0.000 0.317 420 R C 0.823 177.064 176.300 -0.097 0.000 0.941 420 R CA 0.278 56.299 56.100 -0.131 0.000 1.076 420 R CB -0.144 30.049 30.300 -0.177 0.000 0.917 420 R HN 0.437 nan 8.270 nan 0.000 0.407 421 T N -0.029 114.479 114.554 -0.076 0.000 2.748 421 T HA 0.029 4.380 4.350 0.003 0.000 0.304 421 T C 1.551 176.219 174.700 -0.054 0.000 1.041 421 T CA -0.924 61.154 62.100 -0.036 0.000 1.033 421 T CB 0.705 69.553 68.868 -0.033 0.000 0.995 421 T HN 0.338 nan 8.240 nan 0.000 0.536 422 I N 0.586 121.137 120.570 -0.032 0.000 2.454 422 I HA -0.084 4.088 4.170 0.003 0.000 0.254 422 I C 2.081 178.091 176.117 -0.177 0.000 1.156 422 I CA 1.435 62.642 61.300 -0.154 0.000 1.433 422 I CB -1.095 36.694 38.000 -0.351 0.000 1.082 422 I HN 0.738 nan 8.210 nan 0.000 0.432 423 E N 0.280 120.403 120.200 -0.127 0.000 2.122 423 E HA -0.126 4.226 4.350 0.003 0.000 0.190 423 E C 1.812 178.350 176.600 -0.104 0.000 0.977 423 E CA 0.784 57.111 56.400 -0.121 0.000 0.820 423 E CB -0.042 29.595 29.700 -0.106 0.000 0.770 423 E HN 0.423 nan 8.360 nan 0.000 0.462 424 D N -0.052 120.291 120.400 -0.096 0.000 2.117 424 D HA -0.120 4.521 4.640 0.003 0.000 0.197 424 D C 1.741 177.983 176.300 -0.097 0.000 0.987 424 D CA 1.442 55.387 54.000 -0.092 0.000 0.829 424 D CB -0.336 40.404 40.800 -0.100 0.000 0.961 424 D HN 0.153 nan 8.370 nan 0.000 0.460 425 T N 1.738 116.218 114.554 -0.124 0.000 2.643 425 T HA -0.088 4.264 4.350 0.003 0.000 0.264 425 T C 2.258 176.946 174.700 -0.020 0.000 1.045 425 T CA 0.530 62.545 62.100 -0.141 0.000 1.155 425 T CB -0.429 68.337 68.868 -0.171 0.000 0.863 425 T HN 0.096 nan 8.240 nan 0.000 0.420 426 L N 0.328 121.519 121.223 -0.054 0.000 2.131 426 L HA -0.111 4.231 4.340 0.003 0.000 0.210 426 L C 2.713 179.685 176.870 0.171 0.000 1.092 426 L CA 1.341 56.184 54.840 0.005 0.000 0.759 426 L CB -0.297 41.718 42.059 -0.074 0.000 0.903 426 L HN 0.272 nan 8.230 nan 0.000 0.435 427 E N -0.102 120.166 120.200 0.113 0.000 2.122 427 E HA -0.121 4.230 4.350 0.003 0.000 0.190 427 E C 2.170 178.884 176.600 0.189 0.000 0.977 427 E CA 0.439 56.941 56.400 0.170 0.000 0.820 427 E CB 0.154 29.835 29.700 -0.032 0.000 0.770 427 E HN 0.228 nan 8.360 nan 0.000 0.462 428 I N 0.651 121.281 120.570 0.101 0.000 2.248 428 I HA -0.247 3.925 4.170 0.003 0.000 0.248 428 I C 2.223 178.444 176.117 0.173 0.000 1.107 428 I CA 1.701 63.059 61.300 0.096 0.000 1.373 428 I CB -1.458 36.546 38.000 0.007 0.000 1.055 428 I HN 0.248 nan 8.210 nan 0.000 0.418 429 G N 0.014 108.933 108.800 0.199 0.000 2.480 429 G HA2 -0.265 3.697 3.960 0.003 0.000 0.216 429 G HA3 -0.265 3.697 3.960 0.003 0.000 0.216 429 G C 1.441 176.379 174.900 0.065 0.000 1.200 429 G CA 0.569 45.724 45.100 0.092 0.000 0.782 429 G HN 0.366 nan 8.290 nan 0.000 0.554 430 W N 0.480 121.853 121.300 0.122 0.000 2.374 430 W HA 0.027 4.688 4.660 0.003 0.000 0.288 430 W C 2.861 179.431 176.519 0.086 0.000 1.218 430 W CA 1.035 58.456 57.345 0.127 0.000 1.245 430 W CB -0.290 29.302 29.460 0.220 0.000 1.126 430 W HN 0.246 nan 8.180 nan 0.000 0.545 431 Q N 1.240 121.222 119.800 0.304 0.000 2.181 431 Q HA -0.197 4.145 4.340 0.003 0.000 0.205 431 Q C 1.751 177.844 176.000 0.155 0.000 0.980 431 Q CA 2.354 58.267 55.803 0.184 0.000 0.862 431 Q CB -0.535 28.282 28.738 0.131 0.000 0.905 431 Q HN 0.610 nan 8.270 nan 0.000 0.429 432 I N -4.734 115.945 120.570 0.183 0.000 4.181 432 I HA 0.172 4.343 4.170 0.003 0.000 0.331 432 I C 1.288 177.648 176.117 0.405 0.000 1.312 432 I CA -0.023 61.411 61.300 0.224 0.000 1.146 432 I CB -0.014 38.053 38.000 0.110 0.000 1.074 432 I HN -0.020 nan 8.210 nan 0.000 0.402 433 L N 1.981 123.379 121.223 0.291 0.000 2.362 433 L HA -0.054 4.288 4.340 0.003 0.000 0.219 433 L C 2.195 179.132 176.870 0.112 0.000 1.134 433 L CA 1.627 56.540 54.840 0.123 0.000 0.807 433 L CB -0.343 41.696 42.059 -0.033 0.000 0.927 433 L HN 0.465 nan 8.230 nan 0.000 0.447 434 T N -5.807 108.846 114.554 0.164 0.000 3.252 434 T HA -0.101 4.251 4.350 0.003 0.000 0.250 434 T C 1.350 176.139 174.700 0.149 0.000 1.123 434 T CA 0.206 62.390 62.100 0.140 0.000 1.006 434 T CB -0.328 68.567 68.868 0.044 0.000 0.992 434 T HN 0.276 nan 8.240 nan 0.000 0.547 435 H N 0.124 119.232 119.070 0.063 0.000 2.544 435 H HA 0.446 5.004 4.556 0.003 0.000 0.269 435 H C 0.591 175.881 175.328 -0.063 0.000 0.970 435 H CA -0.040 56.033 56.048 0.042 0.000 1.219 435 H CB -0.036 29.802 29.762 0.126 0.000 1.421 435 H HN 0.312 nan 8.280 nan 0.000 0.555 436 L N 1.103 122.246 121.223 -0.133 0.000 2.439 436 L HA 0.288 4.629 4.340 0.003 0.000 0.259 436 L C -1.515 175.272 176.870 -0.138 0.000 1.129 436 L CA -2.102 52.562 54.840 -0.294 0.000 0.803 436 L CB 1.049 42.827 42.059 -0.468 0.000 1.161 436 L HN 0.164 nan 8.230 nan 0.000 0.462 437 P HA 0.254 nan 4.420 nan 0.000 0.342 437 P C -0.872 176.417 177.300 -0.018 0.000 1.397 437 P CA -0.200 62.877 63.100 -0.039 0.000 0.838 437 P CB 0.550 32.240 31.700 -0.018 0.000 2.030 438 E N -2.325 117.873 120.200 -0.005 0.000 2.437 438 E HA 0.266 4.618 4.350 0.003 0.000 0.253 438 E C 0.310 176.916 176.600 0.010 0.000 0.905 438 E CA -0.659 55.739 56.400 -0.004 0.000 0.871 438 E CB 0.170 29.858 29.700 -0.022 0.000 1.649 438 E HN 0.475 nan 8.360 nan 0.000 0.422 439 N N 0.286 118.989 118.700 0.006 0.000 2.341 439 N HA -0.382 4.360 4.740 0.003 0.000 0.229 439 N C 1.107 176.632 175.510 0.025 0.000 0.769 439 N CA 1.925 54.982 53.050 0.012 0.000 2.688 439 N CB -0.565 37.927 38.487 0.008 0.000 0.826 439 N HN 0.524 nan 8.380 nan 0.000 0.488 440 Q N 1.521 121.346 119.800 0.042 0.000 2.482 440 Q HA 0.048 4.390 4.340 0.003 0.000 0.209 440 Q C 0.971 177.023 176.000 0.086 0.000 0.961 440 Q CA 0.559 56.407 55.803 0.075 0.000 0.945 440 Q CB -0.315 28.497 28.738 0.123 0.000 1.012 440 Q HN 0.699 nan 8.270 nan 0.000 0.515 441 L N 1.722 122.968 121.223 0.040 0.000 2.873 441 L HA 0.278 4.620 4.340 0.003 0.000 0.236 441 L C 1.332 178.216 176.870 0.024 0.000 1.375 441 L CA -0.113 54.736 54.840 0.016 0.000 1.239 441 L CB -0.128 41.930 42.059 -0.002 0.000 1.603 441 L HN 0.238 nan 8.230 nan 0.000 0.430 442 G N -0.364 108.454 108.800 0.030 0.000 2.776 442 G HA2 -0.131 3.830 3.960 0.003 0.000 0.209 442 G HA3 -0.131 3.830 3.960 0.003 0.000 0.209 442 G C 1.538 176.456 174.900 0.030 0.000 1.145 442 G CA 0.052 45.168 45.100 0.026 0.000 0.791 442 G HN 0.423 nan 8.290 nan 0.000 0.530 443 R N -1.091 119.428 120.500 0.031 0.000 2.365 443 R HA 0.359 4.701 4.340 0.003 0.000 0.223 443 R C 0.221 176.554 176.300 0.056 0.000 0.899 443 R CA -0.342 55.781 56.100 0.038 0.000 1.059 443 R CB 0.557 30.875 30.300 0.030 0.000 1.086 443 R HN 0.304 nan 8.270 nan 0.000 0.522 444 I N 1.740 122.346 120.570 0.059 0.000 2.304 444 I HA 0.074 4.246 4.170 0.003 0.000 0.291 444 I C -0.650 175.569 176.117 0.169 0.000 1.018 444 I CA -0.593 60.774 61.300 0.112 0.000 1.260 444 I CB 0.820 38.861 38.000 0.069 0.000 1.390 444 I HN -0.094 nan 8.210 nan 0.000 0.475 445 D N 5.650 126.212 120.400 0.269 0.000 2.383 445 D HA -0.015 4.626 4.640 0.003 0.000 0.252 445 D C 1.216 177.598 176.300 0.137 0.000 1.166 445 D CA -0.009 54.106 54.000 0.191 0.000 0.879 445 D CB 0.849 41.771 40.800 0.203 0.000 1.164 445 D HN 0.581 nan 8.370 nan 0.000 0.462 446 N N 4.090 122.814 118.700 0.040 0.000 2.247 446 N HA -0.313 4.429 4.740 0.003 0.000 0.189 446 N C 1.293 176.769 175.510 -0.057 0.000 1.009 446 N CA 1.614 54.662 53.050 -0.004 0.000 0.872 446 N CB -0.539 37.923 38.487 -0.041 0.000 0.980 446 N HN 0.593 nan 8.380 nan 0.000 0.436 447 K N -0.628 119.680 120.400 -0.152 0.000 2.280 447 K HA -0.159 4.163 4.320 0.003 0.000 0.202 447 K C 1.104 177.543 176.600 -0.268 0.000 1.047 447 K CA 1.154 57.273 56.287 -0.280 0.000 0.942 447 K CB -0.401 31.834 32.500 -0.443 0.000 0.739 447 K HN 0.366 nan 8.250 nan 0.000 0.457 448 Y N 1.133 121.504 120.300 0.120 0.000 2.441 448 Y HA 0.135 4.686 4.550 0.002 0.000 0.288 448 Y C 2.260 178.294 175.900 0.224 0.000 1.118 448 Y CA -0.004 58.222 58.100 0.211 0.000 1.215 448 Y CB -0.051 38.617 38.460 0.346 0.000 1.118 448 Y HN -0.030 nan 8.280 nan 0.000 0.547 449 I N -1.124 119.689 120.570 0.406 0.000 2.179 449 I HA -0.243 3.928 4.170 0.003 0.000 0.242 449 I C 2.231 178.359 176.117 0.018 0.000 1.088 449 I CA 1.567 63.053 61.300 0.309 0.000 1.357 449 I CB -0.613 37.511 38.000 0.207 0.000 1.051 449 I HN 0.069 nan 8.210 nan 0.000 0.409 450 Q N 1.260 120.971 119.800 -0.148 0.000 2.170 450 Q HA -0.172 4.170 4.340 0.003 0.000 0.203 450 Q C 2.061 177.990 176.000 -0.119 0.000 0.976 450 Q CA 1.748 57.361 55.803 -0.316 0.000 0.858 450 Q CB -0.185 28.394 28.738 -0.265 0.000 0.907 450 Q HN 0.613 nan 8.270 nan 0.000 0.433 451 K N -1.631 118.747 120.400 -0.036 0.000 1.979 451 K HA -0.092 4.230 4.320 0.003 0.000 0.213 451 K C -0.250 176.349 176.600 -0.001 0.000 1.036 451 K CA 0.701 56.994 56.287 0.010 0.000 0.954 451 K CB -0.068 32.471 32.500 0.066 0.000 0.743 451 K HN 0.130 nan 8.250 nan 0.000 0.443 452 Y N 1.681 121.857 120.300 -0.207 0.000 2.356 452 Y HA 0.261 4.812 4.550 0.003 0.000 0.334 452 Y C -1.235 174.164 175.900 -0.834 0.000 0.958 452 Y CA -0.638 57.185 58.100 -0.462 0.000 1.196 452 Y CB 0.774 38.887 38.460 -0.578 0.000 1.137 452 Y HN 0.235 nan 8.280 nan 0.000 0.485 453 H N 7.275 125.801 119.070 -0.906 0.000 3.042 453 H HA 0.291 4.849 4.556 0.003 0.000 0.345 453 H C -3.004 171.945 175.328 -0.633 0.000 1.052 453 H CA -2.175 53.533 56.048 -0.566 0.000 1.311 453 H CB 2.792 32.608 29.762 0.089 0.000 1.810 453 H HN 0.388 nan 8.280 nan 0.000 0.505 454 P HA 0.101 nan 4.420 nan 0.000 0.229 454 P C -0.057 177.009 177.300 -0.390 0.000 1.597 454 P CA 0.954 63.718 63.100 -0.560 0.000 1.030 454 P CB -0.371 31.131 31.700 -0.331 0.000 1.897 455 A N 0.331 122.888 122.820 -0.439 0.000 2.631 455 A HA 0.133 4.455 4.320 0.003 0.000 0.179 455 A C -0.341 176.765 177.584 -0.796 0.000 1.492 455 A CA -0.099 51.598 52.037 -0.567 0.000 1.077 455 A CB -0.203 18.463 19.000 -0.557 0.000 1.249 455 A HN 0.422 nan 8.150 nan 0.000 0.466 456 H N -0.331 118.678 119.070 -0.101 0.000 3.181 456 H HA 0.562 5.120 4.556 0.003 0.000 0.331 456 H C -0.281 174.946 175.328 -0.169 0.000 0.988 456 H CA -0.435 55.549 56.048 -0.106 0.000 1.449 456 H CB 0.817 30.532 29.762 -0.079 0.000 1.749 456 H HN 0.430 nan 8.280 nan 0.000 0.501 457 R N 0.000 120.479 120.500 -0.035 0.000 2.786 457 R HA 0.000 4.342 4.340 0.003 0.000 0.208 457 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 457 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 457 R HN 0.000 nan 8.270 nan 0.000 0.535