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 2ov4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQP SGVITIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQFKE KSAGKEAVSA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYGELFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSA VTDSEGTIRY DKEAKPGISN LLNIYSTLSG DATA SEQUENCE QSIEELERQY EGKGYGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGRRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 K N 0.756 121.242 120.400 0.143 0.000 2.126 2 K HA 0.600 4.920 4.320 -0.000 0.000 0.257 2 K C -0.857 175.913 176.600 0.283 0.000 1.007 2 K CA -0.213 56.218 56.287 0.240 0.000 0.928 2 K CB 1.259 33.966 32.500 0.345 0.000 1.013 2 K HN 0.556 nan 8.250 nan 0.000 0.473 3 T N 2.242 116.909 114.554 0.188 0.000 2.829 3 T HA 0.461 4.811 4.350 -0.000 0.000 0.282 3 T C -0.003 174.735 174.700 0.064 0.000 0.990 3 T CA -0.523 61.667 62.100 0.149 0.000 1.028 3 T CB 0.703 69.680 68.868 0.182 0.000 0.951 3 T HN 0.324 nan 8.240 nan 0.000 0.460 4 I N 2.314 122.876 120.570 -0.013 0.000 2.646 4 I HA 0.622 4.792 4.170 -0.000 0.000 0.299 4 I C -1.218 174.863 176.117 -0.060 0.000 1.036 4 I CA -1.034 60.197 61.300 -0.115 0.000 1.074 4 I CB 2.071 39.898 38.000 -0.288 0.000 1.258 4 I HN 0.573 nan 8.210 nan 0.000 0.430 5 F N 3.996 123.863 119.950 -0.139 0.000 2.569 5 F HA 0.625 5.152 4.527 -0.000 0.000 0.312 5 F C -0.615 175.139 175.800 -0.076 0.000 1.109 5 F CA -0.134 57.792 58.000 -0.122 0.000 0.919 5 F CB 1.922 40.913 39.000 -0.016 0.000 1.211 5 F HN 0.302 nan 8.300 nan 0.000 0.446 6 S N 2.451 117.849 115.700 -0.503 0.000 2.533 6 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 6 S C -0.798 173.723 174.600 -0.131 0.000 1.143 6 S CA -0.398 57.768 58.200 -0.057 0.000 0.891 6 S CB 1.654 64.901 63.200 0.079 0.000 1.105 6 S HN 1.107 nan 8.310 nan 0.000 0.468 7 G N 1.802 110.701 108.800 0.166 0.000 2.481 7 G HA2 0.792 4.752 3.960 -0.000 0.000 0.315 7 G HA3 0.792 4.752 3.960 -0.000 0.000 0.315 7 G C -1.502 173.523 174.900 0.209 0.000 1.231 7 G CA -0.532 44.673 45.100 0.174 0.000 0.968 7 G HN 0.674 nan 8.290 nan 0.000 0.482 8 I N 0.805 121.478 120.570 0.171 0.000 2.512 8 I HA 0.197 4.366 4.170 -0.000 0.000 0.287 8 I C -0.024 176.111 176.117 0.030 0.000 1.069 8 I CA -0.513 60.825 61.300 0.064 0.000 1.056 8 I CB 2.311 40.270 38.000 -0.069 0.000 1.229 8 I HN 0.368 nan 8.210 nan 0.000 0.429 9 Q N 7.259 127.076 119.800 0.027 0.000 2.311 9 Q HA 0.138 4.478 4.340 -0.000 0.000 0.272 9 Q C -1.863 174.124 176.000 -0.023 0.000 1.012 9 Q CA -1.281 54.539 55.803 0.028 0.000 0.891 9 Q CB 0.864 29.637 28.738 0.057 0.000 1.201 9 Q HN 0.294 nan 8.270 nan 0.000 0.391 10 P HA 0.008 nan 4.420 nan 0.000 0.226 10 P C 0.065 177.324 177.300 -0.068 0.000 1.758 10 P CA 0.170 63.236 63.100 -0.058 0.000 0.896 10 P CB -0.292 31.377 31.700 -0.052 0.000 1.784 11 S N -1.234 114.428 115.700 -0.063 0.000 2.577 11 S HA 0.509 4.979 4.470 -0.000 0.000 0.219 11 S C 0.823 175.365 174.600 -0.098 0.000 0.962 11 S CA 0.070 58.230 58.200 -0.067 0.000 0.921 11 S CB -0.206 62.978 63.200 -0.028 0.000 0.789 11 S HN 0.349 nan 8.310 nan 0.000 0.497 12 G N 0.054 108.780 108.800 -0.123 0.000 2.313 12 G HA2 0.373 4.333 3.960 -0.000 0.000 0.296 12 G HA3 0.373 4.333 3.960 -0.000 0.000 0.296 12 G C -1.540 173.257 174.900 -0.171 0.000 1.356 12 G CA -0.568 44.440 45.100 -0.155 0.000 0.833 12 G HN 0.285 nan 8.290 nan 0.000 0.552 13 V N 1.563 121.362 119.914 -0.191 0.000 2.555 13 V HA 0.326 4.446 4.120 -0.000 0.000 0.286 13 V C 1.363 177.311 176.094 -0.244 0.000 1.044 13 V CA -0.265 61.916 62.300 -0.197 0.000 1.026 13 V CB 0.748 32.466 31.823 -0.175 0.000 0.981 13 V HN 0.781 nan 8.190 nan 0.000 0.480 14 I N 3.026 123.459 120.570 -0.229 0.000 2.880 14 I HA 0.276 4.446 4.170 -0.000 0.000 0.296 14 I C 0.745 176.742 176.117 -0.201 0.000 1.220 14 I CA 0.069 61.235 61.300 -0.224 0.000 1.435 14 I CB 0.187 38.045 38.000 -0.236 0.000 1.339 14 I HN 0.747 nan 8.210 nan 0.000 0.583 15 T N 3.147 117.600 114.554 -0.168 0.000 2.936 15 T HA 0.424 4.774 4.350 -0.000 0.000 0.282 15 T C 1.341 176.014 174.700 -0.046 0.000 1.003 15 T CA -0.499 61.541 62.100 -0.100 0.000 1.005 15 T CB 1.747 70.574 68.868 -0.069 0.000 1.097 15 T HN 0.764 nan 8.240 nan 0.000 0.532 16 I N -1.296 119.267 120.570 -0.011 0.000 2.800 16 I HA 0.092 4.262 4.170 -0.000 0.000 0.266 16 I C 1.852 178.006 176.117 0.061 0.000 1.249 16 I CA 1.335 62.663 61.300 0.046 0.000 1.458 16 I CB -0.961 37.056 38.000 0.027 0.000 1.093 16 I HN 0.734 nan 8.210 nan 0.000 0.466 17 G N 1.868 110.676 108.800 0.013 0.000 2.395 17 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.214 17 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.214 17 G C 1.256 176.129 174.900 -0.044 0.000 1.177 17 G CA 0.788 45.882 45.100 -0.010 0.000 0.794 17 G HN 0.523 nan 8.290 nan 0.000 0.532 18 N N -0.746 117.916 118.700 -0.064 0.000 2.244 18 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 18 N C 1.824 177.249 175.510 -0.142 0.000 1.016 18 N CA 0.973 53.955 53.050 -0.115 0.000 0.866 18 N CB -0.223 38.177 38.487 -0.145 0.000 0.980 18 N HN 0.404 nan 8.380 nan 0.000 0.430 19 Y N 1.501 121.673 120.300 -0.213 0.000 2.153 19 Y HA 0.011 4.561 4.550 -0.000 0.000 0.289 19 Y C 1.847 177.631 175.900 -0.193 0.000 1.127 19 Y CA 1.174 59.138 58.100 -0.226 0.000 1.131 19 Y CB -0.295 38.061 38.460 -0.174 0.000 0.995 19 Y HN -0.028 nan 8.280 nan 0.000 0.505 20 I N -0.352 120.078 120.570 -0.234 0.000 2.315 20 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 20 I C 2.477 178.456 176.117 -0.230 0.000 1.117 20 I CA 1.523 62.662 61.300 -0.267 0.000 1.404 20 I CB -0.781 37.168 38.000 -0.086 0.000 1.071 20 I HN 0.370 nan 8.210 nan 0.000 0.419 21 G N -0.416 108.279 108.800 -0.175 0.000 2.494 21 G HA2 0.204 4.164 3.960 -0.000 0.000 0.216 21 G HA3 0.204 4.164 3.960 -0.000 0.000 0.216 21 G C 1.296 176.099 174.900 -0.162 0.000 1.140 21 G CA 0.873 45.894 45.100 -0.131 0.000 0.801 21 G HN 0.488 nan 8.290 nan 0.000 0.536 22 A N -0.509 122.137 122.820 -0.290 0.000 1.791 22 A HA 0.442 4.762 4.320 -0.000 0.000 0.177 22 A C 1.878 178.823 177.584 -1.064 0.000 1.851 22 A CA 0.351 52.120 52.037 -0.448 0.000 1.130 22 A CB -0.642 18.188 19.000 -0.283 0.000 0.958 22 A HN 0.073 nan 8.150 nan 0.000 0.637 23 L N 0.627 121.105 121.223 -1.241 0.000 2.064 23 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 23 L C 2.591 179.036 176.870 -0.707 0.000 1.077 23 L CA 2.643 56.729 54.840 -1.256 0.000 0.766 23 L CB -0.512 41.202 42.059 -0.575 0.000 0.890 23 L HN 0.648 nan 8.230 nan 0.000 0.435 24 R N -0.523 119.575 120.500 -0.671 0.000 2.105 24 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 24 R C 2.031 178.176 176.300 -0.258 0.000 1.135 24 R CA 1.769 57.514 56.100 -0.591 0.000 0.967 24 R CB 0.017 29.762 30.300 -0.924 0.000 0.861 24 R HN 0.415 nan 8.270 nan 0.000 0.442 25 Q N -0.807 118.872 119.800 -0.200 0.000 2.389 25 Q HA 0.011 4.351 4.340 -0.000 0.000 0.204 25 Q C 1.470 177.600 176.000 0.216 0.000 0.944 25 Q CA 0.714 56.529 55.803 0.020 0.000 0.908 25 Q CB 0.005 28.774 28.738 0.051 0.000 1.002 25 Q HN 0.252 nan 8.270 nan 0.000 0.493 26 F N -0.377 119.494 119.950 -0.131 0.000 2.126 26 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 26 F C 2.036 177.762 175.800 -0.124 0.000 1.096 26 F CA 0.529 58.394 58.000 -0.226 0.000 1.255 26 F CB -1.073 37.528 39.000 -0.665 0.000 0.997 26 F HN -0.099 nan 8.300 nan 0.000 0.479 27 V N 0.254 120.231 119.914 0.105 0.000 2.720 27 V HA -0.233 3.887 4.120 -0.000 0.000 0.256 27 V C 2.258 178.435 176.094 0.138 0.000 1.082 27 V CA 2.037 64.390 62.300 0.088 0.000 1.101 27 V CB -0.669 31.209 31.823 0.091 0.000 0.693 27 V HN 0.426 nan 8.190 nan 0.000 0.479 28 E N 0.202 120.499 120.200 0.163 0.000 2.162 28 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 28 E C 2.171 178.912 176.600 0.235 0.000 0.953 28 E CA 0.433 56.967 56.400 0.224 0.000 0.849 28 E CB -0.096 29.702 29.700 0.163 0.000 0.810 28 E HN 0.531 nan 8.360 nan 0.000 0.470 29 L N 1.789 123.148 121.223 0.227 0.000 2.127 29 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 29 L C 2.913 179.931 176.870 0.247 0.000 1.089 29 L CA 1.828 56.850 54.840 0.302 0.000 0.757 29 L CB -0.552 41.681 42.059 0.289 0.000 0.899 29 L HN 0.323 nan 8.230 nan 0.000 0.434 30 Q N -0.791 119.073 119.800 0.106 0.000 2.364 30 Q HA -0.228 4.112 4.340 -0.000 0.000 0.209 30 Q C 1.448 177.347 176.000 -0.168 0.000 0.977 30 Q CA 1.744 57.529 55.803 -0.030 0.000 0.885 30 Q CB -0.340 28.337 28.738 -0.103 0.000 0.941 30 Q HN 0.591 nan 8.270 nan 0.000 0.464 31 H N -0.231 118.899 119.070 0.100 0.000 2.520 31 H HA 0.155 4.711 4.556 -0.000 0.000 0.279 31 H C 1.411 176.735 175.328 -0.006 0.000 0.990 31 H CA 0.770 56.844 56.048 0.042 0.000 1.288 31 H CB 0.535 30.321 29.762 0.040 0.000 1.446 31 H HN 0.318 nan 8.280 nan 0.000 0.538 32 E N -0.257 119.992 120.200 0.082 0.000 2.276 32 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 32 E C -0.597 175.754 176.600 -0.415 0.000 0.983 32 E CA 0.278 56.576 56.400 -0.169 0.000 0.861 32 E CB 0.567 30.151 29.700 -0.194 0.000 0.817 32 E HN 0.346 nan 8.360 nan 0.000 0.485 33 Y N -0.817 119.490 120.300 0.012 0.000 2.633 33 Y HA 0.317 4.867 4.550 -0.000 0.000 0.339 33 Y C -0.344 175.512 175.900 -0.073 0.000 1.045 33 Y CA -1.288 56.801 58.100 -0.020 0.000 1.098 33 Y CB 0.949 39.397 38.460 -0.019 0.000 1.296 33 Y HN -0.269 nan 8.280 nan 0.000 0.494 34 N N 0.585 119.354 118.700 0.114 0.000 2.439 34 N HA 0.347 5.087 4.740 -0.000 0.000 0.243 34 N C -1.770 173.649 175.510 -0.151 0.000 1.088 34 N CA 0.041 53.066 53.050 -0.042 0.000 0.940 34 N CB 0.178 38.670 38.487 0.008 0.000 1.180 34 N HN 0.492 nan 8.380 nan 0.000 0.505 35 C N 3.140 122.221 119.300 -0.364 0.000 2.382 35 C HA 0.438 4.898 4.460 -0.000 0.000 0.327 35 C C -0.675 173.722 174.990 -0.988 0.000 1.250 35 C CA -0.760 57.853 59.018 -0.676 0.000 1.707 35 C CB -0.546 26.705 27.740 -0.816 0.000 2.272 35 C HN 0.585 nan 8.230 nan 0.000 0.506 36 Y N 1.602 121.361 120.300 -0.902 0.000 2.328 36 Y HA 0.562 5.112 4.550 -0.000 0.000 0.336 36 Y C -0.147 174.999 175.900 -1.256 0.000 0.960 36 Y CA -0.379 57.235 58.100 -0.809 0.000 1.134 36 Y CB 0.771 38.909 38.460 -0.536 0.000 1.166 36 Y HN 0.582 nan 8.280 nan 0.000 0.464 37 F N 2.734 122.400 119.950 -0.474 0.000 2.449 37 F HA 0.525 5.052 4.527 -0.000 0.000 0.342 37 F C -0.115 175.253 175.800 -0.719 0.000 1.127 37 F CA -0.805 56.783 58.000 -0.687 0.000 0.975 37 F CB 1.159 39.700 39.000 -0.765 0.000 1.146 37 F HN 0.391 nan 8.300 nan 0.000 0.444 38 C N 5.497 124.495 119.300 -0.503 0.000 2.456 38 C HA 0.626 5.086 4.460 -0.000 0.000 0.325 38 C C 0.060 174.957 174.990 -0.155 0.000 1.217 38 C CA -0.798 57.851 59.018 -0.614 0.000 1.687 38 C CB 0.685 28.087 27.740 -0.563 0.000 2.270 38 C HN 0.758 nan 8.230 nan 0.000 0.499 39 I N 5.895 126.353 120.570 -0.186 0.000 2.276 39 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 39 I C 0.522 176.597 176.117 -0.071 0.000 1.109 39 I CA -0.109 61.184 61.300 -0.012 0.000 1.229 39 I CB 0.777 38.772 38.000 -0.008 0.000 1.452 39 I HN 0.602 nan 8.210 nan 0.000 0.497 40 V N 2.941 122.855 119.914 -0.001 0.000 2.157 40 V HA 0.060 4.180 4.120 -0.000 0.000 0.241 40 V C 1.126 177.237 176.094 0.028 0.000 1.349 40 V CA -0.347 61.977 62.300 0.041 0.000 1.319 40 V CB -0.434 31.507 31.823 0.196 0.000 1.421 40 V HN 0.725 nan 8.190 nan 0.000 0.501 41 D N 2.754 123.136 120.400 -0.031 0.000 2.183 41 D HA -0.207 4.433 4.640 -0.000 0.000 0.203 41 D C 1.656 177.927 176.300 -0.049 0.000 0.969 41 D CA 1.209 55.187 54.000 -0.037 0.000 0.842 41 D CB -0.024 40.747 40.800 -0.048 0.000 0.957 41 D HN 0.647 nan 8.370 nan 0.000 0.484 42 Q N -0.786 118.960 119.800 -0.090 0.000 2.297 42 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 42 Q C 1.690 177.561 176.000 -0.214 0.000 0.962 42 Q CA 0.850 56.567 55.803 -0.144 0.000 0.879 42 Q CB -0.149 28.480 28.738 -0.182 0.000 0.947 42 Q HN 0.564 nan 8.270 nan 0.000 0.462 43 H N -0.149 118.833 119.070 -0.147 0.000 2.343 43 H HA 0.030 4.586 4.556 -0.000 0.000 0.303 43 H C 2.108 177.404 175.328 -0.053 0.000 1.068 43 H CA 0.997 56.904 56.048 -0.236 0.000 1.359 43 H CB 0.101 29.644 29.762 -0.365 0.000 1.402 43 H HN 0.289 nan 8.280 nan 0.000 0.515 44 A N 1.338 124.216 122.820 0.097 0.000 1.958 44 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 44 A C 2.175 179.786 177.584 0.045 0.000 1.178 44 A CA 1.933 54.008 52.037 0.063 0.000 0.642 44 A CB -1.118 17.884 19.000 0.004 0.000 0.816 44 A HN 0.642 nan 8.150 nan 0.000 0.453 45 I N -1.683 118.898 120.570 0.019 0.000 3.444 45 I HA -0.020 4.150 4.170 -0.000 0.000 0.287 45 I C 1.669 177.833 176.117 0.078 0.000 1.302 45 I CA 1.327 62.642 61.300 0.024 0.000 1.368 45 I CB -0.827 37.171 38.000 -0.002 0.000 1.048 45 I HN 0.265 nan 8.210 nan 0.000 0.487 46 T N -1.711 112.914 114.554 0.118 0.000 3.113 46 T HA 0.162 4.512 4.350 -0.000 0.000 0.263 46 T C 0.613 175.424 174.700 0.185 0.000 1.143 46 T CA 0.105 62.309 62.100 0.173 0.000 1.090 46 T CB -0.260 68.777 68.868 0.282 0.000 0.922 46 T HN 0.214 nan 8.240 nan 0.000 0.521 47 V N 0.983 120.995 119.914 0.164 0.000 2.971 47 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 47 V C -1.075 175.129 176.094 0.184 0.000 1.130 47 V CA -1.977 60.429 62.300 0.176 0.000 0.964 47 V CB 2.308 34.224 31.823 0.156 0.000 1.029 47 V HN 0.621 nan 8.190 nan 0.000 0.427 48 W N 4.956 126.289 121.300 0.055 0.000 2.293 48 W HA 0.174 4.834 4.660 -0.000 0.000 0.342 48 W C -1.084 175.460 176.519 0.041 0.000 1.274 48 W CA 0.445 57.817 57.345 0.045 0.000 1.290 48 W CB 0.735 30.218 29.460 0.039 0.000 1.176 48 W HN 0.538 nan 8.180 nan 0.000 0.570 49 Q N 4.101 123.270 119.800 -1.052 0.000 2.284 49 Q HA 0.067 4.407 4.340 -0.000 0.000 0.269 49 Q C -1.310 173.773 176.000 -1.528 0.000 1.026 49 Q CA -0.701 54.522 55.803 -0.968 0.000 0.831 49 Q CB 1.893 30.358 28.738 -0.455 0.000 1.322 49 Q HN 0.608 nan 8.270 nan 0.000 0.419 50 D N 2.954 122.722 120.400 -1.052 0.000 2.425 50 D HA 0.108 4.748 4.640 -0.000 0.000 0.247 50 D C -1.473 174.614 176.300 -0.355 0.000 1.147 50 D CA -1.141 52.483 54.000 -0.628 0.000 0.879 50 D CB 1.181 41.911 40.800 -0.117 0.000 1.179 50 D HN 0.083 nan 8.370 nan 0.000 0.456 51 P HA -0.201 nan 4.420 nan 0.000 0.215 51 P C 0.852 178.133 177.300 -0.031 0.000 1.157 51 P CA 1.347 64.386 63.100 -0.101 0.000 0.874 51 P CB -0.005 31.689 31.700 -0.009 0.000 0.790 52 H N -0.088 118.948 119.070 -0.057 0.000 2.387 52 H HA -0.093 4.463 4.556 0.000 0.000 0.299 52 H C 1.736 177.039 175.328 -0.042 0.000 1.090 52 H CA 1.802 57.831 56.048 -0.032 0.000 1.332 52 H CB -0.328 29.431 29.762 -0.006 0.000 1.386 52 H HN 0.169 nan 8.280 nan 0.000 0.516 53 E N -0.562 119.554 120.200 -0.140 0.000 2.158 53 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 53 E C 2.060 178.548 176.600 -0.186 0.000 0.982 53 E CA 0.739 57.025 56.400 -0.191 0.000 0.823 53 E CB -0.005 29.639 29.700 -0.094 0.000 0.766 53 E HN 0.366 nan 8.360 nan 0.000 0.468 54 L N 1.210 122.328 121.223 -0.175 0.000 2.017 54 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 54 L C 2.095 178.889 176.870 -0.128 0.000 1.073 54 L CA 1.667 56.417 54.840 -0.151 0.000 0.745 54 L CB -0.204 41.761 42.059 -0.157 0.000 0.894 54 L HN -0.082 nan 8.230 nan 0.000 0.432 55 R N -0.143 120.278 120.500 -0.131 0.000 2.103 55 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 55 R C 2.260 178.485 176.300 -0.124 0.000 1.142 55 R CA 1.955 57.990 56.100 -0.109 0.000 0.960 55 R CB -0.801 29.441 30.300 -0.098 0.000 0.858 55 R HN 0.698 nan 8.270 nan 0.000 0.439 56 Q N 0.010 119.690 119.800 -0.200 0.000 2.187 56 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 56 Q C 1.228 177.168 176.000 -0.100 0.000 0.957 56 Q CA 0.978 56.677 55.803 -0.173 0.000 0.857 56 Q CB 0.056 28.617 28.738 -0.295 0.000 0.929 56 Q HN 0.169 nan 8.270 nan 0.000 0.453 57 N N 0.730 119.365 118.700 -0.108 0.000 2.396 57 N HA -0.031 4.709 4.740 -0.000 0.000 0.180 57 N C 1.680 177.152 175.510 -0.063 0.000 1.028 57 N CA 0.705 53.706 53.050 -0.082 0.000 0.893 57 N CB -0.003 38.425 38.487 -0.097 0.000 0.967 57 N HN 0.351 nan 8.380 nan 0.000 0.440 58 I N 0.222 120.755 120.570 -0.062 0.000 2.353 58 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 58 I C 2.455 178.558 176.117 -0.022 0.000 1.119 58 I CA 0.678 61.953 61.300 -0.041 0.000 1.417 58 I CB 0.021 37.996 38.000 -0.043 0.000 1.078 58 I HN 0.046 nan 8.210 nan 0.000 0.421 59 R N 0.869 121.354 120.500 -0.025 0.000 2.119 59 R HA -0.031 4.309 4.340 -0.000 0.000 0.222 59 R C 2.333 178.638 176.300 0.008 0.000 1.088 59 R CA 0.821 56.915 56.100 -0.011 0.000 0.984 59 R CB 0.032 30.321 30.300 -0.017 0.000 0.884 59 R HN 0.191 nan 8.270 nan 0.000 0.447 60 R N 0.069 120.585 120.500 0.028 0.000 2.090 60 R HA -0.082 4.258 4.340 -0.000 0.000 0.228 60 R C 2.181 178.529 176.300 0.080 0.000 1.110 60 R CA 1.103 57.276 56.100 0.121 0.000 0.973 60 R CB -0.333 30.034 30.300 0.112 0.000 0.869 60 R HN 0.169 nan 8.270 nan 0.000 0.440 61 L N 0.744 121.962 121.223 -0.010 0.000 2.093 61 L HA -0.044 4.295 4.340 -0.000 0.000 0.208 61 L C 2.159 179.029 176.870 -0.000 0.000 1.085 61 L CA 1.776 56.569 54.840 -0.080 0.000 0.755 61 L CB -0.563 41.437 42.059 -0.099 0.000 0.904 61 L HN 0.101 nan 8.230 nan 0.000 0.435 62 A N -0.292 122.562 122.820 0.056 0.000 1.877 62 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 62 A C 2.458 180.006 177.584 -0.059 0.000 1.186 62 A CA 1.838 53.912 52.037 0.061 0.000 0.620 62 A CB -1.249 17.749 19.000 -0.003 0.000 0.822 62 A HN 0.557 nan 8.150 nan 0.000 0.443 63 A N -0.675 122.109 122.820 -0.059 0.000 1.972 63 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 63 A C 2.164 179.731 177.584 -0.028 0.000 1.169 63 A CA 1.472 53.444 52.037 -0.108 0.000 0.635 63 A CB -0.486 18.486 19.000 -0.047 0.000 0.810 63 A HN 0.476 nan 8.150 nan 0.000 0.446 64 L N -2.585 118.667 121.223 0.048 0.000 2.095 64 L HA -0.097 4.243 4.340 -0.000 0.000 0.204 64 L C 2.470 179.315 176.870 -0.042 0.000 1.080 64 L CA 0.866 55.706 54.840 0.000 0.000 0.759 64 L CB -0.560 41.431 42.059 -0.113 0.000 0.914 64 L HN 0.379 nan 8.230 nan 0.000 0.439 65 Y N 0.739 120.959 120.300 -0.134 0.000 2.040 65 Y HA -0.343 4.207 4.550 0.000 0.000 0.275 65 Y C 2.431 178.215 175.900 -0.194 0.000 1.171 65 Y CA 1.792 59.802 58.100 -0.150 0.000 1.123 65 Y CB -0.710 37.663 38.460 -0.145 0.000 0.963 65 Y HN 0.032 nan 8.280 nan 0.000 0.493 66 L N -1.198 119.916 121.223 -0.183 0.000 1.976 66 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 66 L C 2.735 179.535 176.870 -0.117 0.000 1.071 66 L CA 1.301 55.906 54.840 -0.392 0.000 0.746 66 L CB -1.198 40.055 42.059 -1.344 0.000 0.890 66 L HN 0.197 nan 8.230 nan 0.000 0.432 67 A N 0.370 123.147 122.820 -0.070 0.000 1.884 67 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 67 A C 2.210 179.866 177.584 0.121 0.000 1.197 67 A CA 2.453 54.598 52.037 0.180 0.000 0.637 67 A CB -1.358 17.767 19.000 0.209 0.000 0.827 67 A HN 0.399 nan 8.150 nan 0.000 0.450 68 V N -2.859 117.091 119.914 0.059 0.000 3.488 68 V HA 0.389 4.509 4.120 -0.000 0.000 0.273 68 V C 1.271 177.426 176.094 0.102 0.000 1.209 68 V CA 1.203 63.547 62.300 0.074 0.000 1.179 68 V CB -1.165 30.711 31.823 0.088 0.000 0.842 68 V HN 1.896 nan 8.190 nan 0.000 0.515 69 G N 0.015 108.879 108.800 0.107 0.000 2.131 69 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.201 69 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.201 69 G C -0.238 174.715 174.900 0.089 0.000 1.000 69 G CA -0.060 45.110 45.100 0.117 0.000 0.680 69 G HN 0.452 nan 8.290 nan 0.000 0.514 70 I N 1.407 122.005 120.570 0.047 0.000 2.471 70 I HA 0.250 4.420 4.170 -0.000 0.000 0.286 70 I C -0.053 176.078 176.117 0.023 0.000 1.079 70 I CA -0.398 60.908 61.300 0.010 0.000 1.398 70 I CB 1.224 39.202 38.000 -0.036 0.000 1.403 70 I HN 0.113 nan 8.210 nan 0.000 0.530 71 D N 9.725 130.141 120.400 0.026 0.000 2.373 71 D HA 0.266 4.906 4.640 -0.000 0.000 0.227 71 D C -1.631 174.684 176.300 0.025 0.000 1.091 71 D CA -2.160 51.874 54.000 0.057 0.000 0.840 71 D CB 1.794 42.639 40.800 0.075 0.000 1.060 71 D HN 0.200 nan 8.370 nan 0.000 0.502 72 P HA -0.120 nan 4.420 nan 0.000 0.224 72 P C 0.947 178.246 177.300 -0.002 0.000 1.142 72 P CA 1.039 64.143 63.100 0.007 0.000 0.778 72 P CB -0.007 31.721 31.700 0.047 0.000 0.764 73 T N -5.799 108.764 114.554 0.015 0.000 3.069 73 T HA 0.139 4.489 4.350 -0.000 0.000 0.252 73 T C 1.421 176.112 174.700 -0.016 0.000 1.053 73 T CA 0.057 62.160 62.100 0.005 0.000 0.964 73 T CB -0.086 68.800 68.868 0.030 0.000 1.005 73 T HN -0.033 nan 8.240 nan 0.000 0.532 74 Q N 0.531 120.313 119.800 -0.030 0.000 2.322 74 Q HA 0.567 4.907 4.340 -0.000 0.000 0.250 74 Q C 0.533 176.461 176.000 -0.120 0.000 0.853 74 Q CA 0.314 56.082 55.803 -0.059 0.000 0.951 74 Q CB 1.368 30.070 28.738 -0.059 0.000 1.114 74 Q HN 0.649 nan 8.270 nan 0.000 0.523 75 A N 0.365 123.111 122.820 -0.123 0.000 2.498 75 A HA 0.680 5.000 4.320 -0.000 0.000 0.298 75 A C -0.841 176.609 177.584 -0.223 0.000 1.075 75 A CA -0.462 51.454 52.037 -0.202 0.000 0.714 75 A CB 1.478 20.468 19.000 -0.018 0.000 1.299 75 A HN -0.070 nan 8.150 nan 0.000 0.407 76 T N 2.068 116.396 114.554 -0.377 0.000 2.762 76 T HA 0.458 4.808 4.350 -0.000 0.000 0.303 76 T C -0.471 174.165 174.700 -0.106 0.000 0.977 76 T CA 0.095 62.038 62.100 -0.262 0.000 0.961 76 T CB 0.004 68.606 68.868 -0.442 0.000 0.944 76 T HN 0.636 nan 8.240 nan 0.000 0.481 77 L N 6.443 127.639 121.223 -0.045 0.000 2.282 77 L HA 0.864 5.204 4.340 -0.000 0.000 0.288 77 L C -0.953 175.974 176.870 0.095 0.000 1.033 77 L CA -0.471 54.319 54.840 -0.083 0.000 0.807 77 L CB 0.214 42.121 42.059 -0.253 0.000 1.209 77 L HN 0.642 nan 8.230 nan 0.000 0.423 78 F N 3.160 123.021 119.950 -0.148 0.000 2.741 78 F HA 0.675 5.202 4.527 0.000 0.000 0.313 78 F C -1.629 174.145 175.800 -0.043 0.000 1.153 78 F CA -1.284 56.675 58.000 -0.068 0.000 0.931 78 F CB 1.012 39.999 39.000 -0.022 0.000 1.335 78 F HN 0.230 nan 8.300 nan 0.000 0.460 79 I N 2.831 123.399 120.570 -0.004 0.000 2.312 79 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 79 I C 1.200 177.275 176.117 -0.070 0.000 1.008 79 I CA -0.404 60.829 61.300 -0.111 0.000 1.226 79 I CB 1.580 39.572 38.000 -0.013 0.000 1.371 79 I HN 0.902 nan 8.210 nan 0.000 0.468 80 Q N 3.640 123.277 119.800 -0.271 0.000 2.124 80 Q HA -0.329 4.011 4.340 -0.000 0.000 0.215 80 Q C 2.119 178.041 176.000 -0.130 0.000 1.015 80 Q CA 3.068 58.698 55.803 -0.288 0.000 0.890 80 Q CB 0.045 28.630 28.738 -0.257 0.000 0.966 80 Q HN 0.884 nan 8.270 nan 0.000 0.412 81 S N -0.718 114.942 115.700 -0.067 0.000 2.469 81 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 81 S C 1.268 175.880 174.600 0.021 0.000 0.998 81 S CA 1.256 59.443 58.200 -0.022 0.000 0.957 81 S CB -0.153 63.032 63.200 -0.027 0.000 0.764 81 S HN 0.433 nan 8.310 nan 0.000 0.514 82 E N 0.417 120.648 120.200 0.053 0.000 2.502 82 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 82 E C -0.640 176.023 176.600 0.104 0.000 1.062 82 E CA 0.145 56.594 56.400 0.080 0.000 0.867 82 E CB 0.355 30.114 29.700 0.099 0.000 0.888 82 E HN 0.357 nan 8.360 nan 0.000 0.510 83 V N 2.135 122.127 119.914 0.130 0.000 2.305 83 V HA 0.107 4.227 4.120 -0.000 0.000 0.275 83 V C -1.912 174.286 176.094 0.174 0.000 1.020 83 V CA -1.231 61.171 62.300 0.171 0.000 0.811 83 V CB 1.429 33.436 31.823 0.306 0.000 1.031 83 V HN -0.066 nan 8.190 nan 0.000 0.439 84 P HA -0.176 nan 4.420 nan 0.000 0.218 84 P C 1.720 179.073 177.300 0.089 0.000 1.148 84 P CA 1.659 64.804 63.100 0.076 0.000 0.822 84 P CB 0.326 32.048 31.700 0.037 0.000 0.784 85 A N -0.549 122.323 122.820 0.087 0.000 1.986 85 A HA -0.288 4.031 4.320 -0.000 0.000 0.220 85 A C 2.072 179.649 177.584 -0.012 0.000 1.171 85 A CA 1.609 53.651 52.037 0.008 0.000 0.640 85 A CB -1.718 17.244 19.000 -0.063 0.000 0.811 85 A HN 0.325 nan 8.150 nan 0.000 0.451 86 H N -0.958 118.103 119.070 -0.014 0.000 2.387 86 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 86 H C 2.470 177.774 175.328 -0.040 0.000 1.090 86 H CA 1.325 57.358 56.048 -0.024 0.000 1.332 86 H CB -0.052 29.730 29.762 0.034 0.000 1.386 86 H HN 0.596 nan 8.280 nan 0.000 0.516 87 A N 0.938 123.821 122.820 0.105 0.000 1.970 87 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 87 A C 2.305 179.932 177.584 0.071 0.000 1.170 87 A CA 0.701 52.772 52.037 0.057 0.000 0.645 87 A CB -0.140 18.881 19.000 0.034 0.000 0.816 87 A HN 0.392 nan 8.150 nan 0.000 0.447 88 Q N -0.420 119.409 119.800 0.049 0.000 2.083 88 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 88 Q C 2.429 178.467 176.000 0.062 0.000 0.969 88 Q CA 1.268 57.107 55.803 0.060 0.000 0.838 88 Q CB -0.354 28.394 28.738 0.017 0.000 0.900 88 Q HN 0.645 nan 8.270 nan 0.000 0.436 89 A N 1.323 124.130 122.820 -0.022 0.000 1.877 89 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 89 A C 2.338 179.884 177.584 -0.062 0.000 1.186 89 A CA 1.589 53.577 52.037 -0.081 0.000 0.620 89 A CB -0.885 18.001 19.000 -0.190 0.000 0.822 89 A HN 0.390 nan 8.150 nan 0.000 0.443 90 A N -1.319 121.482 122.820 -0.031 0.000 1.940 90 A HA -0.216 4.103 4.320 -0.000 0.000 0.219 90 A C 2.107 179.703 177.584 0.020 0.000 1.176 90 A CA 1.474 53.495 52.037 -0.025 0.000 0.631 90 A CB -0.850 18.144 19.000 -0.011 0.000 0.814 90 A HN 0.896 nan 8.150 nan 0.000 0.446 91 W N -0.155 121.112 121.300 -0.056 0.000 2.443 91 W HA -0.087 4.573 4.660 -0.000 0.000 0.296 91 W C 1.978 178.485 176.519 -0.020 0.000 1.202 91 W CA 1.448 58.772 57.345 -0.035 0.000 1.312 91 W CB -0.252 29.190 29.460 -0.030 0.000 1.120 91 W HN 0.326 nan 8.180 nan 0.000 0.536 92 M N 0.705 120.228 119.600 -0.129 0.000 2.159 92 M HA -0.235 4.245 4.480 -0.000 0.000 0.263 92 M C 2.124 178.329 176.300 -0.157 0.000 1.063 92 M CA 1.600 56.810 55.300 -0.149 0.000 1.110 92 M CB -0.553 32.050 32.600 0.005 0.000 1.374 92 M HN -0.045 nan 8.290 nan 0.000 0.411 93 L N -1.014 120.120 121.223 -0.148 0.000 2.313 93 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 93 L C 2.251 178.996 176.870 -0.210 0.000 1.119 93 L CA 0.772 55.528 54.840 -0.140 0.000 0.809 93 L CB -0.556 41.405 42.059 -0.163 0.000 0.933 93 L HN 0.353 nan 8.230 nan 0.000 0.449 94 Q N -0.908 118.707 119.800 -0.309 0.000 2.369 94 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 94 Q C 2.128 177.888 176.000 -0.400 0.000 0.963 94 Q CA 0.874 56.473 55.803 -0.340 0.000 0.894 94 Q CB 0.034 28.536 28.738 -0.393 0.000 0.965 94 Q HN 0.554 nan 8.270 nan 0.000 0.475 95 C N -0.267 118.765 119.300 -0.447 0.000 2.673 95 C HA 0.105 4.565 4.460 -0.000 0.000 0.264 95 C C 2.093 176.977 174.990 -0.178 0.000 1.304 95 C CA -0.145 58.660 59.018 -0.354 0.000 1.727 95 C CB -0.459 27.048 27.740 -0.388 0.000 1.932 95 C HN 0.614 nan 8.230 nan 0.000 0.563 96 I N -2.559 117.911 120.570 -0.167 0.000 4.181 96 I HA 0.267 4.437 4.170 -0.000 0.000 0.331 96 I C 0.706 176.585 176.117 -0.397 0.000 1.312 96 I CA 0.388 61.579 61.300 -0.181 0.000 1.146 96 I CB -0.321 37.667 38.000 -0.020 0.000 1.074 96 I HN -0.025 nan 8.210 nan 0.000 0.402 97 V N 1.768 121.494 119.914 -0.314 0.000 3.133 97 V HA 0.215 4.335 4.120 -0.000 0.000 0.305 97 V C -0.807 175.093 176.094 -0.324 0.000 1.084 97 V CA -0.007 62.091 62.300 -0.336 0.000 1.089 97 V CB 1.101 32.817 31.823 -0.178 0.000 1.073 97 V HN 0.274 nan 8.190 nan 0.000 0.477 98 Y N 4.446 124.723 120.300 -0.039 0.000 2.377 98 Y HA 0.403 4.953 4.550 -0.000 0.000 0.339 98 Y C 1.065 176.940 175.900 -0.042 0.000 1.011 98 Y CA -0.826 57.253 58.100 -0.036 0.000 1.093 98 Y CB 1.526 39.972 38.460 -0.022 0.000 1.201 98 Y HN 0.511 nan 8.280 nan 0.000 0.455 99 I N 1.998 122.643 120.570 0.125 0.000 2.194 99 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 99 I C 2.404 178.539 176.117 0.030 0.000 1.093 99 I CA 2.042 63.363 61.300 0.034 0.000 1.355 99 I CB -0.403 37.609 38.000 0.021 0.000 1.046 99 I HN 0.997 nan 8.210 nan 0.000 0.413 100 G N -0.150 108.686 108.800 0.061 0.000 2.450 100 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 100 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 100 G C 1.530 176.469 174.900 0.065 0.000 1.130 100 G CA 0.770 45.901 45.100 0.052 0.000 0.760 100 G HN 0.455 nan 8.290 nan 0.000 0.557 101 E N -0.629 119.627 120.200 0.093 0.000 2.158 101 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 101 E C 2.372 178.996 176.600 0.040 0.000 0.982 101 E CA 0.155 56.602 56.400 0.079 0.000 0.823 101 E CB -0.023 29.731 29.700 0.090 0.000 0.766 101 E HN 0.237 nan 8.360 nan 0.000 0.468 102 L N 1.150 122.369 121.223 -0.006 0.000 2.044 102 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 102 L C 2.086 178.880 176.870 -0.125 0.000 1.075 102 L CA 1.623 56.414 54.840 -0.081 0.000 0.747 102 L CB -0.782 41.184 42.059 -0.155 0.000 0.903 102 L HN 0.053 nan 8.230 nan 0.000 0.435 103 E N -0.308 119.828 120.200 -0.107 0.000 2.130 103 E HA -0.284 4.065 4.350 -0.000 0.000 0.196 103 E C 2.086 178.804 176.600 0.196 0.000 0.998 103 E CA 1.458 57.867 56.400 0.015 0.000 0.806 103 E CB -0.008 29.725 29.700 0.056 0.000 0.738 103 E HN 0.420 nan 8.360 nan 0.000 0.459 104 R N -0.277 120.296 120.500 0.123 0.000 2.299 104 R HA 0.037 4.377 4.340 -0.000 0.000 0.197 104 R C 0.389 176.769 176.300 0.133 0.000 0.971 104 R CA 0.089 56.264 56.100 0.124 0.000 1.030 104 R CB 0.106 30.454 30.300 0.081 0.000 0.932 104 R HN -0.064 nan 8.270 nan 0.000 0.477 105 M N 2.025 121.722 119.600 0.162 0.000 2.260 105 M HA -0.007 4.473 4.480 -0.000 0.000 0.348 105 M C 0.756 177.141 176.300 0.142 0.000 1.342 105 M CA 0.645 56.040 55.300 0.159 0.000 1.040 105 M CB 0.922 33.660 32.600 0.230 0.000 1.810 105 M HN 0.173 nan 8.290 nan 0.000 0.453 106 T N 2.101 116.677 114.554 0.037 0.000 2.652 106 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 106 T C 1.489 176.173 174.700 -0.028 0.000 1.039 106 T CA 1.851 63.946 62.100 -0.009 0.000 1.153 106 T CB -0.089 68.747 68.868 -0.053 0.000 0.863 106 T HN 0.757 nan 8.240 nan 0.000 0.428 107 Q N -0.331 119.423 119.800 -0.076 0.000 2.234 107 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 107 Q C 1.911 177.916 176.000 0.009 0.000 0.980 107 Q CA 1.298 57.047 55.803 -0.089 0.000 0.869 107 Q CB -0.276 28.330 28.738 -0.220 0.000 0.912 107 Q HN 0.617 nan 8.270 nan 0.000 0.436 108 F N 0.903 120.839 119.950 -0.023 0.000 2.335 108 F HA 0.037 4.564 4.527 0.000 0.000 0.296 108 F C 1.578 177.384 175.800 0.010 0.000 1.091 108 F CA 0.902 58.908 58.000 0.010 0.000 1.399 108 F CB 0.110 39.138 39.000 0.047 0.000 1.067 108 F HN -0.027 nan 8.300 nan 0.000 0.520 109 K N 0.254 120.521 120.400 -0.222 0.000 2.155 109 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 109 K C 1.642 178.101 176.600 -0.235 0.000 1.052 109 K CA 1.245 57.359 56.287 -0.288 0.000 0.948 109 K CB -0.466 31.986 32.500 -0.080 0.000 0.728 109 K HN 0.408 nan 8.250 nan 0.000 0.448 110 E N 1.894 121.999 120.200 -0.158 0.000 2.008 110 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 110 E C 2.044 178.568 176.600 -0.126 0.000 0.986 110 E CA 1.030 57.362 56.400 -0.114 0.000 0.807 110 E CB -0.063 29.588 29.700 -0.081 0.000 0.766 110 E HN 0.176 nan 8.360 nan 0.000 0.450 111 K N 0.903 121.229 120.400 -0.123 0.000 2.211 111 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 111 K C 1.063 177.586 176.600 -0.129 0.000 1.047 111 K CA 0.695 56.930 56.287 -0.087 0.000 0.935 111 K CB 0.061 32.540 32.500 -0.034 0.000 0.728 111 K HN -0.075 nan 8.250 nan 0.000 0.452 112 S N 0.199 115.724 115.700 -0.291 0.000 2.592 112 S HA 0.514 4.984 4.470 -0.000 0.000 0.305 112 S C -0.091 174.361 174.600 -0.248 0.000 1.118 112 S CA -0.832 57.162 58.200 -0.342 0.000 1.075 112 S CB 0.549 63.260 63.200 -0.814 0.000 1.107 112 S HN 0.272 nan 8.310 nan 0.000 0.503 113 A N 3.751 126.491 122.820 -0.134 0.000 2.296 113 A HA 0.657 4.977 4.320 -0.000 0.000 0.276 113 A C 1.616 179.152 177.584 -0.080 0.000 1.356 113 A CA -0.092 51.889 52.037 -0.093 0.000 0.825 113 A CB -0.894 18.073 19.000 -0.055 0.000 1.308 113 A HN 1.090 nan 8.150 nan 0.000 0.515 114 G N -0.786 107.984 108.800 -0.051 0.000 2.564 114 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 114 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 114 G C 0.518 175.403 174.900 -0.024 0.000 1.124 114 G CA 0.492 45.572 45.100 -0.034 0.000 0.764 114 G HN 0.709 nan 8.290 nan 0.000 0.550 115 K N 1.201 121.585 120.400 -0.026 0.000 2.454 115 K HA -0.154 4.166 4.320 -0.000 0.000 0.261 115 K C 1.666 178.265 176.600 -0.001 0.000 1.053 115 K CA 0.771 57.051 56.287 -0.012 0.000 1.159 115 K CB 0.430 32.923 32.500 -0.011 0.000 0.786 115 K HN 0.724 nan 8.250 nan 0.000 0.485 116 E N 2.334 122.537 120.200 0.005 0.000 2.065 116 E HA -0.240 4.110 4.350 -0.000 0.000 0.201 116 E C 0.161 176.775 176.600 0.023 0.000 1.016 116 E CA 1.523 57.929 56.400 0.011 0.000 0.818 116 E CB 0.040 29.745 29.700 0.008 0.000 0.749 116 E HN 0.551 nan 8.360 nan 0.000 0.453 117 A N 1.243 124.080 122.820 0.029 0.000 2.408 117 A HA 0.540 4.860 4.320 -0.000 0.000 0.295 117 A C -1.061 176.559 177.584 0.059 0.000 1.040 117 A CA -0.663 51.401 52.037 0.044 0.000 0.707 117 A CB 2.362 21.384 19.000 0.037 0.000 1.235 117 A HN 0.180 nan 8.150 nan 0.000 0.418 118 V N 2.850 122.816 119.914 0.087 0.000 2.667 118 V HA 0.768 4.888 4.120 -0.000 0.000 0.308 118 V C 0.578 176.755 176.094 0.138 0.000 1.048 118 V CA 0.116 62.488 62.300 0.120 0.000 0.928 118 V CB 1.942 33.857 31.823 0.154 0.000 1.004 118 V HN 1.490 nan 8.190 nan 0.000 0.444 119 S N 5.330 121.117 115.700 0.145 0.000 2.548 119 S HA 0.444 4.914 4.470 -0.000 0.000 0.277 119 S C 1.276 175.970 174.600 0.157 0.000 1.315 119 S CA 0.198 58.481 58.200 0.137 0.000 1.050 119 S CB 1.380 64.663 63.200 0.138 0.000 0.918 119 S HN 1.663 nan 8.310 nan 0.000 0.497 120 A N 3.980 126.874 122.820 0.122 0.000 2.070 120 A HA 0.140 4.460 4.320 -0.000 0.000 0.220 120 A C 2.052 179.698 177.584 0.103 0.000 1.159 120 A CA 1.372 53.470 52.037 0.102 0.000 0.656 120 A CB -1.366 17.681 19.000 0.079 0.000 0.800 120 A HN 1.205 nan 8.150 nan 0.000 0.453 121 G N -1.112 107.761 108.800 0.121 0.000 2.625 121 G HA2 0.051 4.011 3.960 -0.000 0.000 0.214 121 G HA3 0.051 4.011 3.960 -0.000 0.000 0.214 121 G C 1.196 176.219 174.900 0.206 0.000 1.132 121 G CA 0.787 45.962 45.100 0.125 0.000 0.782 121 G HN 0.383 nan 8.290 nan 0.000 0.538 122 L N -0.400 120.967 121.223 0.240 0.000 2.249 122 L HA 0.347 4.687 4.340 -0.000 0.000 0.207 122 L C 2.396 179.446 176.870 0.299 0.000 1.090 122 L CA 0.720 55.770 54.840 0.350 0.000 0.802 122 L CB -0.325 41.964 42.059 0.385 0.000 0.947 122 L HN 0.178 nan 8.230 nan 0.000 0.453 123 L N -0.565 120.684 121.223 0.043 0.000 2.044 123 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 123 L C 2.272 179.062 176.870 -0.134 0.000 1.075 123 L CA 2.225 56.827 54.840 -0.396 0.000 0.747 123 L CB -0.851 40.956 42.059 -0.420 0.000 0.903 123 L HN 0.471 nan 8.230 nan 0.000 0.435 124 T N -3.872 110.679 114.554 -0.004 0.000 3.194 124 T HA -0.125 4.225 4.350 -0.000 0.000 0.251 124 T C 1.680 176.436 174.700 0.092 0.000 1.132 124 T CA 0.265 62.380 62.100 0.025 0.000 1.028 124 T CB -0.854 68.028 68.868 0.023 0.000 0.976 124 T HN 0.351 nan 8.240 nan 0.000 0.535 125 Y N 3.625 123.938 120.300 0.022 0.000 2.114 125 Y HA -0.062 4.488 4.550 -0.000 0.000 0.282 125 Y C -0.909 175.003 175.900 0.021 0.000 1.165 125 Y CA 1.462 59.617 58.100 0.091 0.000 1.148 125 Y CB -1.261 37.270 38.460 0.119 0.000 0.972 125 Y HN 0.264 nan 8.280 nan 0.000 0.504 126 P HA -0.128 nan 4.420 nan 0.000 0.215 126 P C -1.305 175.977 177.300 -0.030 0.000 1.153 126 P CA 2.483 65.565 63.100 -0.030 0.000 0.853 126 P CB -1.110 30.555 31.700 -0.059 0.000 0.788 127 P HA -0.124 nan 4.420 nan 0.000 0.218 127 P C 1.613 178.863 177.300 -0.084 0.000 1.149 127 P CA 0.827 63.877 63.100 -0.083 0.000 0.817 127 P CB -0.392 31.253 31.700 -0.091 0.000 0.785 128 L N -1.118 120.071 121.223 -0.058 0.000 2.044 128 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 128 L C 2.403 179.278 176.870 0.007 0.000 1.075 128 L CA 1.706 56.489 54.840 -0.095 0.000 0.747 128 L CB -1.087 40.790 42.059 -0.304 0.000 0.903 128 L HN -0.141 nan 8.230 nan 0.000 0.435 129 M N -0.778 118.900 119.600 0.131 0.000 2.149 129 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 129 M C 2.132 178.404 176.300 -0.046 0.000 1.064 129 M CA 2.044 57.407 55.300 0.105 0.000 1.102 129 M CB -0.214 32.405 32.600 0.032 0.000 1.369 129 M HN 0.314 nan 8.290 nan 0.000 0.408 130 A N 0.377 123.137 122.820 -0.099 0.000 1.908 130 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 130 A C 2.361 179.762 177.584 -0.304 0.000 1.181 130 A CA 2.047 53.965 52.037 -0.197 0.000 0.627 130 A CB -1.347 17.531 19.000 -0.205 0.000 0.818 130 A HN 0.695 nan 8.150 nan 0.000 0.445 131 A N 0.243 122.901 122.820 -0.270 0.000 1.865 131 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 131 A C 1.775 179.099 177.584 -0.433 0.000 1.191 131 A CA 1.937 53.768 52.037 -0.343 0.000 0.623 131 A CB -0.769 18.082 19.000 -0.249 0.000 0.826 131 A HN 0.485 nan 8.150 nan 0.000 0.444 132 D N 0.053 120.266 120.400 -0.310 0.000 2.133 132 D HA -0.190 4.450 4.640 -0.000 0.000 0.192 132 D C 1.852 177.542 176.300 -1.016 0.000 1.001 132 D CA 1.667 55.403 54.000 -0.440 0.000 0.844 132 D CB -0.373 40.335 40.800 -0.152 0.000 0.944 132 D HN 0.572 nan 8.370 nan 0.000 0.447 133 I N 0.285 120.437 120.570 -0.698 0.000 2.206 133 I HA -0.177 3.993 4.170 -0.000 0.000 0.239 133 I C 2.455 178.350 176.117 -0.370 0.000 1.078 133 I CA 0.548 61.533 61.300 -0.524 0.000 1.367 133 I CB -0.178 37.682 38.000 -0.233 0.000 1.078 133 I HN -0.075 nan 8.210 nan 0.000 0.413 134 L N 0.345 121.315 121.223 -0.421 0.000 2.191 134 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 134 L C 2.486 179.153 176.870 -0.339 0.000 1.103 134 L CA 0.974 55.545 54.840 -0.449 0.000 0.769 134 L CB -0.563 40.937 42.059 -0.931 0.000 0.908 134 L HN 0.305 nan 8.230 nan 0.000 0.438 135 L N -1.177 119.747 121.223 -0.498 0.000 2.187 135 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 135 L C 1.514 177.903 176.870 -0.803 0.000 1.100 135 L CA 1.463 55.887 54.840 -0.694 0.000 0.765 135 L CB -0.282 41.110 42.059 -1.111 0.000 0.904 135 L HN 0.290 nan 8.230 nan 0.000 0.437 136 Y N -1.786 118.336 120.300 -0.297 0.000 2.555 136 Y HA 0.204 4.754 4.550 -0.000 0.000 0.259 136 Y C 0.708 176.545 175.900 -0.106 0.000 1.179 136 Y CA -0.618 57.317 58.100 -0.274 0.000 1.230 136 Y CB -0.003 38.178 38.460 -0.464 0.000 1.146 136 Y HN 0.092 nan 8.280 nan 0.000 0.526 137 N N 1.261 119.958 118.700 -0.004 0.000 2.727 137 N HA -0.160 4.580 4.740 -0.000 0.000 0.251 137 N C -0.720 174.833 175.510 0.071 0.000 1.040 137 N CA 1.056 54.132 53.050 0.044 0.000 0.712 137 N CB -0.925 37.588 38.487 0.044 0.000 0.912 137 N HN 0.201 nan 8.380 nan 0.000 0.545 138 T N 0.201 114.789 114.554 0.057 0.000 2.901 138 T HA 0.095 4.445 4.350 -0.000 0.000 0.301 138 T C 1.227 175.960 174.700 0.056 0.000 1.012 138 T CA -0.204 61.945 62.100 0.081 0.000 1.135 138 T CB 1.148 70.069 68.868 0.089 0.000 0.936 138 T HN 0.094 nan 8.240 nan 0.000 0.539 139 D N 1.620 122.055 120.400 0.059 0.000 2.414 139 D HA 0.176 4.816 4.640 -0.000 0.000 0.237 139 D C 0.418 176.725 176.300 0.013 0.000 0.975 139 D CA 0.747 54.774 54.000 0.044 0.000 0.917 139 D CB 0.462 41.304 40.800 0.071 0.000 1.061 139 D HN 0.381 nan 8.370 nan 0.000 0.480 140 I N 0.766 121.317 120.570 -0.032 0.000 2.509 140 I HA 0.192 4.362 4.170 -0.000 0.000 0.293 140 I C -0.691 175.403 176.117 -0.038 0.000 1.020 140 I CA -0.751 60.506 61.300 -0.072 0.000 1.088 140 I CB 2.863 40.731 38.000 -0.221 0.000 1.267 140 I HN -0.357 nan 8.210 nan 0.000 0.430 141 V N 6.728 126.648 119.914 0.010 0.000 2.284 141 V HA 0.333 4.453 4.120 -0.000 0.000 0.274 141 V C -2.325 173.814 176.094 0.076 0.000 1.023 141 V CA -1.572 60.769 62.300 0.068 0.000 0.808 141 V CB 1.005 32.894 31.823 0.110 0.000 1.035 141 V HN 0.544 nan 8.190 nan 0.000 0.445 142 P HA 0.237 nan 4.420 nan 0.000 0.273 142 P C -0.465 176.985 177.300 0.250 0.000 1.428 142 P CA 0.239 63.433 63.100 0.156 0.000 0.995 142 P CB 1.027 32.845 31.700 0.197 0.000 1.286 143 V N 1.054 121.063 119.914 0.159 0.000 3.102 143 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 143 V C 0.464 176.599 176.094 0.068 0.000 1.135 143 V CA -1.045 61.337 62.300 0.137 0.000 1.022 143 V CB 1.478 33.377 31.823 0.126 0.000 1.056 143 V HN 0.458 nan 8.190 nan 0.000 0.436 144 G N 0.240 109.060 108.800 0.035 0.000 2.684 144 G HA2 0.300 4.260 3.960 -0.000 0.000 0.255 144 G HA3 0.300 4.260 3.960 -0.000 0.000 0.255 144 G C 0.445 175.349 174.900 0.008 0.000 1.219 144 G CA 0.587 45.689 45.100 0.003 0.000 0.901 144 G HN 1.152 nan 8.290 nan 0.000 0.548 145 E N -0.044 120.154 120.200 -0.003 0.000 2.110 145 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 145 E C 2.161 178.746 176.600 -0.024 0.000 0.988 145 E CA 1.939 58.334 56.400 -0.007 0.000 0.804 145 E CB -0.127 29.569 29.700 -0.008 0.000 0.745 145 E HN 0.610 nan 8.360 nan 0.000 0.458 146 D N -0.227 120.151 120.400 -0.038 0.000 2.221 146 D HA -0.220 4.420 4.640 -0.000 0.000 0.204 146 D C 1.203 177.434 176.300 -0.116 0.000 0.982 146 D CA 0.895 54.850 54.000 -0.076 0.000 0.857 146 D CB -0.209 40.547 40.800 -0.074 0.000 0.934 146 D HN 0.274 nan 8.370 nan 0.000 0.475 147 Q N 0.239 120.008 119.800 -0.052 0.000 2.403 147 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 147 Q C 1.891 177.899 176.000 0.013 0.000 0.932 147 Q CA -0.032 55.762 55.803 -0.015 0.000 0.945 147 Q CB 0.255 29.044 28.738 0.085 0.000 1.045 147 Q HN 0.465 nan 8.270 nan 0.000 0.511 148 K N 1.338 121.733 120.400 -0.008 0.000 2.001 148 K HA -0.264 4.056 4.320 -0.000 0.000 0.214 148 K C 1.980 178.591 176.600 0.019 0.000 1.050 148 K CA 1.852 58.146 56.287 0.011 0.000 0.934 148 K CB 0.073 32.573 32.500 -0.000 0.000 0.718 148 K HN 0.199 nan 8.250 nan 0.000 0.443 149 Q N -0.205 119.583 119.800 -0.021 0.000 2.096 149 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 149 Q C 1.831 177.881 176.000 0.084 0.000 0.982 149 Q CA 1.783 57.586 55.803 0.001 0.000 0.850 149 Q CB -0.172 28.537 28.738 -0.048 0.000 0.901 149 Q HN 0.582 nan 8.270 nan 0.000 0.422 150 H N -0.362 118.719 119.070 0.018 0.000 2.387 150 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 150 H C 2.068 177.412 175.328 0.027 0.000 1.099 150 H CA 1.233 57.300 56.048 0.032 0.000 1.315 150 H CB 0.093 29.884 29.762 0.050 0.000 1.380 150 H HN 0.304 nan 8.280 nan 0.000 0.513 151 I N 0.950 121.613 120.570 0.155 0.000 2.394 151 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 151 I C 2.086 178.232 176.117 0.048 0.000 1.136 151 I CA 1.125 62.475 61.300 0.083 0.000 1.425 151 I CB -0.108 37.936 38.000 0.074 0.000 1.079 151 I HN 0.417 nan 8.210 nan 0.000 0.425 152 E N 0.681 120.912 120.200 0.052 0.000 2.047 152 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 152 E C 2.166 178.783 176.600 0.029 0.000 0.987 152 E CA 0.974 57.396 56.400 0.036 0.000 0.799 152 E CB -0.436 29.285 29.700 0.035 0.000 0.752 152 E HN 0.272 nan 8.360 nan 0.000 0.449 153 L N 1.973 123.222 121.223 0.044 0.000 2.042 153 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 153 L C 2.246 179.107 176.870 -0.015 0.000 1.076 153 L CA 2.017 56.871 54.840 0.025 0.000 0.749 153 L CB -0.820 41.269 42.059 0.049 0.000 0.893 153 L HN 0.075 nan 8.230 nan 0.000 0.432 154 T N -0.504 114.039 114.554 -0.017 0.000 2.635 154 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 154 T C 2.005 176.654 174.700 -0.084 0.000 1.040 154 T CA 1.972 64.027 62.100 -0.075 0.000 1.156 154 T CB -0.240 68.587 68.868 -0.069 0.000 0.863 154 T HN 0.350 nan 8.240 nan 0.000 0.430 155 R N 0.804 121.280 120.500 -0.039 0.000 2.091 155 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 155 R C 2.279 178.572 176.300 -0.011 0.000 1.136 155 R CA 1.633 57.720 56.100 -0.023 0.000 0.959 155 R CB -0.269 30.032 30.300 0.002 0.000 0.856 155 R HN 0.401 nan 8.270 nan 0.000 0.437 156 D N 0.442 120.837 120.400 -0.009 0.000 2.144 156 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 156 D C 1.933 178.227 176.300 -0.010 0.000 0.978 156 D CA 0.990 54.990 54.000 0.000 0.000 0.833 156 D CB -0.062 40.740 40.800 0.004 0.000 0.961 156 D HN 0.223 nan 8.370 nan 0.000 0.470 157 L N 0.633 121.831 121.223 -0.043 0.000 2.109 157 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 157 L C 2.546 179.418 176.870 0.003 0.000 1.086 157 L CA 0.831 55.640 54.840 -0.052 0.000 0.760 157 L CB -0.376 41.614 42.059 -0.115 0.000 0.910 157 L HN -0.033 nan 8.230 nan 0.000 0.437 158 A N 0.098 122.886 122.820 -0.053 0.000 1.877 158 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 158 A C 2.176 179.887 177.584 0.212 0.000 1.186 158 A CA 1.945 54.005 52.037 0.038 0.000 0.620 158 A CB -0.478 18.494 19.000 -0.047 0.000 0.822 158 A HN 0.342 nan 8.150 nan 0.000 0.443 159 E N -0.555 119.714 120.200 0.116 0.000 2.106 159 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 159 E C 2.213 178.879 176.600 0.109 0.000 0.984 159 E CA 1.052 57.517 56.400 0.109 0.000 0.806 159 E CB -0.153 29.584 29.700 0.062 0.000 0.750 159 E HN 0.518 nan 8.360 nan 0.000 0.458 160 R N -0.823 119.734 120.500 0.094 0.000 2.091 160 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 160 R C 2.188 178.546 176.300 0.097 0.000 1.136 160 R CA 1.612 57.747 56.100 0.059 0.000 0.959 160 R CB -0.404 29.899 30.300 0.005 0.000 0.856 160 R HN 0.301 nan 8.270 nan 0.000 0.437 161 F N 1.390 121.404 119.950 0.106 0.000 2.206 161 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 161 F C 1.870 177.771 175.800 0.168 0.000 1.090 161 F CA 1.181 59.316 58.000 0.226 0.000 1.323 161 F CB -0.076 39.154 39.000 0.382 0.000 1.028 161 F HN 0.047 nan 8.300 nan 0.000 0.492 162 N N 0.664 119.588 118.700 0.374 0.000 2.142 162 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 162 N C 1.549 177.088 175.510 0.049 0.000 1.023 162 N CA 1.218 54.398 53.050 0.217 0.000 0.852 162 N CB -0.261 38.342 38.487 0.193 0.000 0.998 162 N HN 0.261 nan 8.380 nan 0.000 0.424 163 K N 0.362 120.767 120.400 0.009 0.000 2.361 163 K HA 0.067 4.387 4.320 -0.000 0.000 0.196 163 K C 1.898 178.406 176.600 -0.153 0.000 1.039 163 K CA 0.221 56.477 56.287 -0.052 0.000 1.001 163 K CB 0.310 32.791 32.500 -0.031 0.000 0.795 163 K HN 0.121 nan 8.250 nan 0.000 0.495 164 R N -0.212 120.129 120.500 -0.266 0.000 2.075 164 R HA 0.013 4.353 4.340 -0.000 0.000 0.220 164 R C 0.915 176.796 176.300 -0.698 0.000 1.118 164 R CA 1.165 56.927 56.100 -0.564 0.000 0.986 164 R CB 0.162 29.976 30.300 -0.809 0.000 0.884 164 R HN 0.142 nan 8.270 nan 0.000 0.439 165 Y N -0.992 119.076 120.300 -0.388 0.000 2.557 165 Y HA 0.445 4.995 4.550 -0.000 0.000 0.247 165 Y C 0.260 176.027 175.900 -0.221 0.000 1.164 165 Y CA -0.102 57.756 58.100 -0.404 0.000 1.218 165 Y CB 1.657 39.634 38.460 -0.805 0.000 1.210 165 Y HN 0.268 nan 8.280 nan 0.000 0.529 166 G N 0.962 109.742 108.800 -0.033 0.000 2.650 166 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 166 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 166 G C -1.114 173.811 174.900 0.042 0.000 1.205 166 G CA -1.283 43.819 45.100 0.003 0.000 0.781 166 G HN 0.049 nan 8.290 nan 0.000 0.648 167 E N -0.569 119.646 120.200 0.026 0.000 2.480 167 E HA 0.397 4.747 4.350 -0.000 0.000 0.258 167 E C 0.908 177.498 176.600 -0.017 0.000 0.984 167 E CA 0.466 56.882 56.400 0.028 0.000 0.930 167 E CB 1.119 30.831 29.700 0.020 0.000 0.936 167 E HN 0.902 nan 8.360 nan 0.000 0.466 168 L N 4.188 125.370 121.223 -0.068 0.000 2.627 168 L HA 0.361 4.701 4.340 -0.000 0.000 0.253 168 L C -0.692 176.025 176.870 -0.256 0.000 1.042 168 L CA 0.464 55.157 54.840 -0.246 0.000 1.110 168 L CB 0.155 41.928 42.059 -0.476 0.000 2.151 168 L HN 0.477 nan 8.230 nan 0.000 0.539 169 F N 0.840 120.778 119.950 -0.020 0.000 2.379 169 F HA 0.484 5.011 4.527 -0.000 0.000 0.332 169 F C 0.677 176.460 175.800 -0.029 0.000 1.096 169 F CA -0.785 57.174 58.000 -0.068 0.000 1.105 169 F CB 1.370 40.307 39.000 -0.104 0.000 1.189 169 F HN -0.263 nan 8.300 nan 0.000 0.515 170 T N 4.049 118.717 114.554 0.190 0.000 2.856 170 T HA 0.328 4.678 4.350 -0.000 0.000 0.292 170 T C 0.109 174.854 174.700 0.075 0.000 0.980 170 T CA -0.482 61.679 62.100 0.102 0.000 1.091 170 T CB 0.559 69.471 68.868 0.073 0.000 0.936 170 T HN 0.177 nan 8.240 nan 0.000 0.503 171 I N 6.398 127.004 120.570 0.060 0.000 2.294 171 I HA 0.221 4.391 4.170 -0.000 0.000 0.295 171 I C -1.708 174.424 176.117 0.024 0.000 1.098 171 I CA -2.810 58.512 61.300 0.036 0.000 1.277 171 I CB -0.297 37.728 38.000 0.042 0.000 1.434 171 I HN 0.357 nan 8.210 nan 0.000 0.498 172 P HA 0.281 nan 4.420 nan 0.000 0.274 172 P C -0.418 176.891 177.300 0.016 0.000 1.246 172 P CA -0.270 62.836 63.100 0.009 0.000 0.795 172 P CB 1.547 33.242 31.700 -0.008 0.000 1.006 173 E N -0.532 119.680 120.200 0.019 0.000 2.293 173 E HA 0.546 4.896 4.350 -0.000 0.000 0.270 173 E C -0.693 175.921 176.600 0.023 0.000 0.879 173 E CA -1.079 55.335 56.400 0.022 0.000 0.756 173 E CB 2.555 32.270 29.700 0.024 0.000 1.208 173 E HN 0.528 nan 8.360 nan 0.000 0.428 174 A N 2.705 125.542 122.820 0.029 0.000 2.366 174 A HA 0.357 4.677 4.320 -0.000 0.000 0.249 174 A C 0.140 177.741 177.584 0.029 0.000 1.084 174 A CA -0.044 52.015 52.037 0.036 0.000 0.794 174 A CB 0.484 19.508 19.000 0.039 0.000 1.034 174 A HN 0.573 nan 8.150 nan 0.000 0.491 175 R N 2.214 122.734 120.500 0.034 0.000 2.718 175 R HA 0.337 4.677 4.340 -0.000 0.000 0.266 175 R C -1.683 174.643 176.300 0.043 0.000 1.776 175 R CA -0.281 55.837 56.100 0.029 0.000 1.567 175 R CB 0.093 30.397 30.300 0.007 0.000 1.336 175 R HN 0.706 nan 8.270 nan 0.000 0.619 176 I N 4.673 125.265 120.570 0.036 0.000 2.471 176 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 176 I C -1.588 174.542 176.117 0.022 0.000 1.079 176 I CA -1.741 59.577 61.300 0.029 0.000 1.398 176 I CB 0.866 38.879 38.000 0.022 0.000 1.403 176 I HN 0.316 nan 8.210 nan 0.000 0.530 177 P HA 0.120 nan 4.420 nan 0.000 0.272 177 P C -0.103 177.200 177.300 0.005 0.000 1.223 177 P CA -0.465 62.640 63.100 0.007 0.000 0.784 177 P CB 0.576 32.270 31.700 -0.011 0.000 0.923 178 K N 0.117 120.520 120.400 0.005 0.000 2.365 178 K HA 0.105 4.425 4.320 -0.000 0.000 0.199 178 K C 0.364 176.963 176.600 -0.001 0.000 1.045 178 K CA 0.541 56.830 56.287 0.004 0.000 0.962 178 K CB -0.076 32.426 32.500 0.004 0.000 0.759 178 K HN 0.217 nan 8.250 nan 0.000 0.469 179 V N 0.406 120.317 119.914 -0.005 0.000 2.577 179 V HA 0.415 4.535 4.120 -0.000 0.000 0.303 179 V C 0.384 176.473 176.094 -0.008 0.000 1.042 179 V CA -0.168 62.129 62.300 -0.005 0.000 0.872 179 V CB 1.405 33.222 31.823 -0.010 0.000 0.998 179 V HN 0.577 nan 8.190 nan 0.000 0.423 180 G N 4.414 113.217 108.800 0.004 0.000 2.198 180 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.257 180 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.257 180 G C 0.844 175.735 174.900 -0.016 0.000 1.042 180 G CA 0.522 45.621 45.100 -0.002 0.000 0.791 180 G HN 1.491 nan 8.290 nan 0.000 0.502 181 A N -0.603 122.213 122.820 -0.007 0.000 2.016 181 A HA 0.378 4.698 4.320 -0.000 0.000 0.217 181 A C 1.701 179.279 177.584 -0.010 0.000 1.162 181 A CA 1.723 53.754 52.037 -0.011 0.000 0.662 181 A CB 0.109 19.108 19.000 -0.002 0.000 0.812 181 A HN 0.558 nan 8.150 nan 0.000 0.450 182 R N 0.735 121.234 120.500 -0.000 0.000 2.629 182 R HA 0.331 4.671 4.340 -0.000 0.000 0.277 182 R C -1.029 175.274 176.300 0.006 0.000 1.637 182 R CA -0.423 55.676 56.100 -0.001 0.000 1.663 182 R CB 0.067 30.367 30.300 0.001 0.000 1.228 182 R HN 0.242 nan 8.270 nan 0.000 0.632 183 I N 3.816 124.387 120.570 0.002 0.000 2.618 183 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 183 I C 0.702 176.823 176.117 0.006 0.000 1.146 183 I CA 0.494 61.800 61.300 0.009 0.000 1.425 183 I CB 0.532 38.536 38.000 0.008 0.000 1.383 183 I HN 0.354 nan 8.210 nan 0.000 0.562 184 M N 4.261 123.864 119.600 0.006 0.000 2.359 184 M HA 0.182 4.662 4.480 -0.000 0.000 0.322 184 M C 0.539 176.840 176.300 0.002 0.000 1.166 184 M CA -0.542 54.758 55.300 0.000 0.000 1.067 184 M CB 0.872 33.467 32.600 -0.009 0.000 1.523 184 M HN 0.587 nan 8.290 nan 0.000 0.467 185 S N 0.864 116.565 115.700 0.003 0.000 2.552 185 S HA 0.067 4.537 4.470 -0.000 0.000 0.289 185 S C 0.945 175.533 174.600 -0.019 0.000 1.304 185 S CA -0.496 57.706 58.200 0.004 0.000 1.063 185 S CB 0.301 63.504 63.200 0.005 0.000 0.848 185 S HN 0.520 nan 8.310 nan 0.000 0.499 186 L N 5.265 126.469 121.223 -0.032 0.000 2.456 186 L HA 0.116 4.456 4.340 -0.000 0.000 0.224 186 L C 1.795 178.632 176.870 -0.054 0.000 1.148 186 L CA 0.969 55.778 54.840 -0.051 0.000 0.825 186 L CB -0.724 41.292 42.059 -0.072 0.000 0.937 186 L HN 0.706 nan 8.230 nan 0.000 0.450 187 V N -1.726 118.159 119.914 -0.049 0.000 3.645 187 V HA 0.201 4.321 4.120 -0.000 0.000 0.275 187 V C -0.384 175.691 176.094 -0.033 0.000 1.356 187 V CA 0.168 62.441 62.300 -0.046 0.000 1.051 187 V CB 0.568 32.357 31.823 -0.056 0.000 0.828 187 V HN 0.373 nan 8.190 nan 0.000 0.441 188 D N -0.527 119.857 120.400 -0.028 0.000 2.296 188 D HA 0.221 4.861 4.640 -0.000 0.000 0.224 188 D C -2.760 173.526 176.300 -0.022 0.000 1.324 188 D CA -0.928 53.058 54.000 -0.023 0.000 0.940 188 D CB 1.921 42.711 40.800 -0.017 0.000 1.492 188 D HN -0.022 nan 8.370 nan 0.000 0.531 189 P HA 0.106 nan 4.420 nan 0.000 0.256 189 P C 0.864 178.148 177.300 -0.027 0.000 1.335 189 P CA 0.526 63.607 63.100 -0.030 0.000 0.808 189 P CB 0.167 31.841 31.700 -0.043 0.000 1.305 190 T N -5.257 109.284 114.554 -0.022 0.000 2.990 190 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 190 T C 0.708 175.399 174.700 -0.016 0.000 1.041 190 T CA 0.055 62.144 62.100 -0.019 0.000 1.010 190 T CB 0.159 69.016 68.868 -0.019 0.000 1.003 190 T HN -0.030 nan 8.240 nan 0.000 0.499 191 K N 1.484 121.876 120.400 -0.014 0.000 2.156 191 K HA 0.455 4.775 4.320 -0.000 0.000 0.254 191 K C -0.333 176.263 176.600 -0.007 0.000 0.950 191 K CA -0.824 55.457 56.287 -0.011 0.000 0.849 191 K CB 2.155 34.651 32.500 -0.007 0.000 1.100 191 K HN 0.079 nan 8.250 nan 0.000 0.434 192 K N 2.387 122.782 120.400 -0.008 0.000 2.219 192 K HA 0.112 4.432 4.320 -0.000 0.000 0.258 192 K C -0.138 176.466 176.600 0.008 0.000 1.008 192 K CA -0.220 56.064 56.287 -0.005 0.000 0.928 192 K CB 0.708 33.200 32.500 -0.015 0.000 0.983 192 K HN 0.579 nan 8.250 nan 0.000 0.484 193 M N 3.071 122.679 119.600 0.013 0.000 2.292 193 M HA -0.002 4.478 4.480 -0.000 0.000 0.342 193 M C -0.740 175.573 176.300 0.022 0.000 1.538 193 M CA 0.458 55.780 55.300 0.037 0.000 1.163 193 M CB 0.473 33.097 32.600 0.040 0.000 1.823 193 M HN 0.511 nan 8.290 nan 0.000 0.462 194 S N 4.077 119.801 115.700 0.041 0.000 2.519 194 S HA 0.319 4.788 4.470 -0.000 0.000 0.309 194 S C 0.549 175.107 174.600 -0.070 0.000 1.100 194 S CA -0.929 57.264 58.200 -0.012 0.000 1.059 194 S CB 1.244 64.445 63.200 0.000 0.000 1.008 194 S HN 0.883 nan 8.310 nan 0.000 0.478 195 K N 2.330 122.604 120.400 -0.210 0.000 2.515 195 K HA 0.021 4.341 4.320 -0.000 0.000 0.196 195 K C 0.962 177.323 176.600 -0.398 0.000 1.038 195 K CA 1.474 57.468 56.287 -0.488 0.000 0.967 195 K CB -0.117 32.161 32.500 -0.371 0.000 0.780 195 K HN 0.458 nan 8.250 nan 0.000 0.483 196 S N -0.250 115.358 115.700 -0.153 0.000 2.602 196 S HA 0.053 4.523 4.470 -0.000 0.000 0.240 196 S C -0.176 174.451 174.600 0.045 0.000 0.992 196 S CA -0.810 57.361 58.200 -0.049 0.000 0.971 196 S CB -0.014 63.174 63.200 -0.019 0.000 0.855 196 S HN 0.257 nan 8.310 nan 0.000 0.481 197 D N 3.077 123.546 120.400 0.115 0.000 2.417 197 D HA 0.171 4.811 4.640 -0.000 0.000 0.250 197 D C -1.419 174.995 176.300 0.189 0.000 1.166 197 D CA -1.357 52.746 54.000 0.172 0.000 0.881 197 D CB 1.563 42.513 40.800 0.250 0.000 1.164 197 D HN 0.072 nan 8.370 nan 0.000 0.467 198 P HA -0.123 nan 4.420 nan 0.000 0.216 198 P C 0.259 177.600 177.300 0.068 0.000 1.150 198 P CA 0.802 63.953 63.100 0.086 0.000 0.843 198 P CB 0.183 31.916 31.700 0.056 0.000 0.787 199 N N -0.429 118.295 118.700 0.041 0.000 2.469 199 N HA 0.083 4.823 4.740 -0.000 0.000 0.239 199 N C -1.835 173.585 175.510 -0.149 0.000 1.053 199 N CA -2.255 50.777 53.050 -0.031 0.000 0.937 199 N CB 0.433 38.896 38.487 -0.040 0.000 1.163 199 N HN -0.084 nan 8.380 nan 0.000 0.509 200 P HA -0.128 nan 4.420 nan 0.000 0.220 200 P C 0.472 177.338 177.300 -0.724 0.000 1.144 200 P CA 1.307 64.070 63.100 -0.562 0.000 0.800 200 P CB 0.297 31.862 31.700 -0.226 0.000 0.772 201 K N -0.640 119.534 120.400 -0.377 0.000 2.504 201 K HA 0.080 4.400 4.320 -0.000 0.000 0.195 201 K C 1.936 178.365 176.600 -0.284 0.000 1.036 201 K CA 0.777 56.891 56.287 -0.289 0.000 0.984 201 K CB -0.310 32.092 32.500 -0.163 0.000 0.788 201 K HN 0.083 nan 8.250 nan 0.000 0.488 202 A N 1.064 123.690 122.820 -0.322 0.000 2.066 202 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 202 A C 0.593 178.130 177.584 -0.078 0.000 1.157 202 A CA 0.869 52.819 52.037 -0.145 0.000 0.670 202 A CB -0.298 18.690 19.000 -0.020 0.000 0.804 202 A HN 0.378 nan 8.150 nan 0.000 0.453 203 Y N -3.086 117.188 120.300 -0.042 0.000 2.609 203 Y HA 0.769 5.319 4.550 -0.000 0.000 0.342 203 Y C -0.946 174.919 175.900 -0.058 0.000 1.058 203 Y CA -2.563 55.507 58.100 -0.049 0.000 1.055 203 Y CB 0.853 39.284 38.460 -0.048 0.000 1.292 203 Y HN -0.099 nan 8.280 nan 0.000 0.476 204 I N 2.587 123.265 120.570 0.181 0.000 2.436 204 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 204 I C -0.092 176.100 176.117 0.125 0.000 1.010 204 I CA -0.622 60.734 61.300 0.093 0.000 1.098 204 I CB 2.088 40.083 38.000 -0.008 0.000 1.266 204 I HN 0.909 nan 8.210 nan 0.000 0.434 205 T N 3.039 117.661 114.554 0.114 0.000 2.918 205 T HA 0.304 4.653 4.350 -0.000 0.000 0.283 205 T C 0.923 175.558 174.700 -0.108 0.000 1.001 205 T CA -0.615 61.476 62.100 -0.016 0.000 1.041 205 T CB 1.473 70.321 68.868 -0.033 0.000 1.028 205 T HN 0.322 nan 8.240 nan 0.000 0.511 206 L N 1.560 122.671 121.223 -0.185 0.000 2.450 206 L HA 0.179 4.519 4.340 -0.000 0.000 0.224 206 L C 1.867 178.574 176.870 -0.271 0.000 1.149 206 L CA 1.303 55.990 54.840 -0.256 0.000 0.816 206 L CB -0.931 40.939 42.059 -0.314 0.000 0.932 206 L HN 0.716 nan 8.230 nan 0.000 0.449 207 L N -1.875 119.197 121.223 -0.252 0.000 2.693 207 L HA 0.162 4.502 4.340 -0.000 0.000 0.235 207 L C 0.077 176.871 176.870 -0.127 0.000 1.127 207 L CA -0.431 54.252 54.840 -0.262 0.000 0.914 207 L CB 0.015 41.864 42.059 -0.351 0.000 1.193 207 L HN 0.015 nan 8.230 nan 0.000 0.502 208 D N 1.871 122.218 120.400 -0.089 0.000 2.443 208 D HA 0.078 4.718 4.640 -0.000 0.000 0.239 208 D C -0.065 176.208 176.300 -0.046 0.000 1.136 208 D CA 0.244 54.214 54.000 -0.049 0.000 0.879 208 D CB 0.938 41.714 40.800 -0.039 0.000 1.195 208 D HN 0.169 nan 8.370 nan 0.000 0.443 209 D N -0.226 120.157 120.400 -0.029 0.000 2.423 209 D HA 0.359 4.999 4.640 -0.000 0.000 0.255 209 D C 0.824 177.105 176.300 -0.032 0.000 1.174 209 D CA -0.715 53.272 54.000 -0.022 0.000 1.008 209 D CB 0.514 41.309 40.800 -0.008 0.000 1.101 209 D HN 0.195 nan 8.370 nan 0.000 0.516 210 A N 0.489 123.291 122.820 -0.029 0.000 1.865 210 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 210 A C 2.000 179.561 177.584 -0.039 0.000 1.191 210 A CA 2.215 54.230 52.037 -0.036 0.000 0.623 210 A CB -0.948 18.035 19.000 -0.029 0.000 0.826 210 A HN 0.688 nan 8.150 nan 0.000 0.444 211 K N -1.222 119.160 120.400 -0.030 0.000 2.034 211 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 211 K C 2.153 178.731 176.600 -0.038 0.000 1.051 211 K CA 2.186 58.455 56.287 -0.030 0.000 0.931 211 K CB -0.432 32.054 32.500 -0.022 0.000 0.715 211 K HN 0.506 nan 8.250 nan 0.000 0.446 212 T N 1.466 115.997 114.554 -0.038 0.000 2.746 212 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 212 T C 1.802 176.466 174.700 -0.060 0.000 1.039 212 T CA 1.486 63.558 62.100 -0.046 0.000 1.142 212 T CB -0.158 68.686 68.868 -0.040 0.000 0.866 212 T HN 0.196 nan 8.240 nan 0.000 0.444 213 I N 1.004 121.537 120.570 -0.062 0.000 2.226 213 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 213 I C 2.589 178.654 176.117 -0.086 0.000 1.100 213 I CA 1.468 62.721 61.300 -0.077 0.000 1.374 213 I CB -0.560 37.392 38.000 -0.080 0.000 1.057 213 I HN 0.368 nan 8.210 nan 0.000 0.413 214 E N 1.172 121.327 120.200 -0.075 0.000 2.085 214 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 214 E C 2.188 178.747 176.600 -0.068 0.000 0.994 214 E CA 1.292 57.649 56.400 -0.073 0.000 0.801 214 E CB 0.002 29.669 29.700 -0.055 0.000 0.743 214 E HN 0.517 nan 8.360 nan 0.000 0.453 215 K N 0.877 121.240 120.400 -0.062 0.000 2.031 215 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 215 K C 2.103 178.659 176.600 -0.072 0.000 1.049 215 K CA 0.953 57.205 56.287 -0.059 0.000 0.939 215 K CB -0.117 32.350 32.500 -0.054 0.000 0.717 215 K HN 0.007 nan 8.250 nan 0.000 0.438 216 K N 0.638 120.987 120.400 -0.086 0.000 2.097 216 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 216 K C 2.151 178.692 176.600 -0.099 0.000 1.049 216 K CA 0.917 57.143 56.287 -0.101 0.000 0.933 216 K CB -0.119 32.308 32.500 -0.121 0.000 0.717 216 K HN 0.047 nan 8.250 nan 0.000 0.442 217 I N 1.986 122.493 120.570 -0.105 0.000 2.142 217 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 217 I C 2.459 178.516 176.117 -0.101 0.000 1.078 217 I CA 1.468 62.694 61.300 -0.123 0.000 1.343 217 I CB -0.903 37.001 38.000 -0.161 0.000 1.046 217 I HN 0.158 nan 8.210 nan 0.000 0.405 218 K N 0.868 121.220 120.400 -0.081 0.000 2.044 218 K HA -0.180 4.139 4.320 -0.000 0.000 0.210 218 K C 2.194 178.770 176.600 -0.040 0.000 1.049 218 K CA 2.135 58.391 56.287 -0.051 0.000 0.927 218 K CB -0.046 32.431 32.500 -0.038 0.000 0.713 218 K HN 0.128 nan 8.250 nan 0.000 0.443 219 S N 0.690 116.360 115.700 -0.049 0.000 2.423 219 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 219 S C 0.608 175.180 174.600 -0.046 0.000 1.014 219 S CA 0.467 58.641 58.200 -0.044 0.000 0.965 219 S CB -0.361 62.807 63.200 -0.054 0.000 0.785 219 S HN 0.553 nan 8.310 nan 0.000 0.495 220 A N 1.834 124.617 122.820 -0.062 0.000 2.608 220 A HA 0.084 4.404 4.320 -0.000 0.000 0.239 220 A C 0.348 177.902 177.584 -0.049 0.000 1.018 220 A CA 0.146 52.144 52.037 -0.064 0.000 0.766 220 A CB -0.076 18.875 19.000 -0.082 0.000 0.928 220 A HN 0.190 nan 8.150 nan 0.000 0.512 221 V N 4.914 124.801 119.914 -0.045 0.000 2.403 221 V HA 0.127 4.247 4.120 -0.000 0.000 0.265 221 V C 1.426 177.494 176.094 -0.043 0.000 1.034 221 V CA 0.875 63.156 62.300 -0.033 0.000 1.036 221 V CB -0.539 31.265 31.823 -0.030 0.000 1.032 221 V HN 1.244 nan 8.190 nan 0.000 0.478 222 T N 2.571 117.108 114.554 -0.028 0.000 2.813 222 T HA 0.480 4.830 4.350 -0.000 0.000 0.188 222 T C 0.037 174.754 174.700 0.029 0.000 0.698 222 T CA 0.490 62.557 62.100 -0.055 0.000 2.089 222 T CB 0.637 69.432 68.868 -0.122 0.000 2.834 222 T HN 0.656 nan 8.240 nan 0.000 0.370 223 D N -0.937 119.559 120.400 0.160 0.000 3.376 223 D HA 0.305 4.945 4.640 -0.000 0.000 0.344 223 D C 0.581 176.987 176.300 0.177 0.000 1.428 223 D CA 0.074 54.163 54.000 0.148 0.000 0.949 223 D CB 0.147 41.013 40.800 0.109 0.000 1.451 223 D HN 0.420 nan 8.370 nan 0.000 0.578 224 S N -1.097 114.659 115.700 0.094 0.000 2.527 224 S HA 0.057 4.527 4.470 -0.000 0.000 0.227 224 S C 1.197 175.768 174.600 -0.049 0.000 1.059 224 S CA 0.177 58.389 58.200 0.019 0.000 0.919 224 S CB -0.295 62.909 63.200 0.006 0.000 0.805 224 S HN 0.609 nan 8.310 nan 0.000 0.500 225 E N 2.182 122.370 120.200 -0.020 0.000 2.396 225 E HA 0.075 4.425 4.350 -0.000 0.000 0.200 225 E C 1.387 177.868 176.600 -0.199 0.000 1.023 225 E CA 0.301 56.663 56.400 -0.063 0.000 0.857 225 E CB -0.833 28.865 29.700 -0.004 0.000 0.775 225 E HN 0.590 nan 8.360 nan 0.000 0.525 226 G N 1.637 110.135 108.800 -0.503 0.000 2.380 226 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.298 226 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.298 226 G C 0.008 174.580 174.900 -0.547 0.000 0.989 226 G CA 1.055 45.521 45.100 -1.056 0.000 0.836 226 G HN 0.292 nan 8.290 nan 0.000 0.511 227 T N 0.446 114.910 114.554 -0.151 0.000 2.770 227 T HA 0.486 4.836 4.350 -0.000 0.000 0.297 227 T C 0.862 175.672 174.700 0.184 0.000 0.997 227 T CA -0.430 61.693 62.100 0.038 0.000 0.949 227 T CB 1.020 69.900 68.868 0.020 0.000 0.941 227 T HN 0.232 nan 8.240 nan 0.000 0.457 228 I N 5.205 125.839 120.570 0.107 0.000 2.270 228 I HA 0.190 4.360 4.170 -0.000 0.000 0.294 228 I C 0.999 177.069 176.117 -0.079 0.000 1.164 228 I CA -0.041 61.207 61.300 -0.088 0.000 1.680 228 I CB -0.550 37.250 38.000 -0.333 0.000 1.494 228 I HN 0.363 nan 8.210 nan 0.000 0.767 229 R N 4.137 124.624 120.500 -0.022 0.000 2.854 229 R HA 0.345 4.685 4.340 -0.000 0.000 0.271 229 R C -1.552 174.777 176.300 0.048 0.000 0.994 229 R CA -0.772 55.341 56.100 0.022 0.000 0.945 229 R CB 1.454 31.775 30.300 0.036 0.000 1.194 229 R HN 0.181 nan 8.270 nan 0.000 0.476 230 Y N 2.072 122.357 120.300 -0.025 0.000 2.404 230 Y HA 0.244 4.795 4.550 0.000 0.000 0.344 230 Y C -1.001 174.896 175.900 -0.006 0.000 0.995 230 Y CA 0.306 58.398 58.100 -0.013 0.000 1.201 230 Y CB 0.872 39.328 38.460 -0.006 0.000 1.151 230 Y HN 0.669 nan 8.280 nan 0.000 0.517 231 D N 5.862 126.061 120.400 -0.336 0.000 2.470 231 D HA 0.145 4.785 4.640 -0.000 0.000 0.233 231 D C 0.078 176.172 176.300 -0.343 0.000 1.372 231 D CA -0.443 53.440 54.000 -0.194 0.000 0.994 231 D CB 1.453 42.211 40.800 -0.070 0.000 1.377 231 D HN 0.636 nan 8.370 nan 0.000 0.586 232 K N 1.380 121.601 120.400 -0.297 0.000 2.147 232 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 232 K C 1.095 177.626 176.600 -0.115 0.000 1.049 232 K CA 1.106 57.259 56.287 -0.223 0.000 0.936 232 K CB 0.456 32.919 32.500 -0.062 0.000 0.722 232 K HN 0.369 nan 8.250 nan 0.000 0.446 233 E N -0.582 119.577 120.200 -0.069 0.000 2.166 233 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 233 E C 1.620 178.193 176.600 -0.045 0.000 0.967 233 E CA 0.624 56.999 56.400 -0.042 0.000 0.840 233 E CB 0.250 29.940 29.700 -0.018 0.000 0.795 233 E HN 0.276 nan 8.360 nan 0.000 0.470 234 A N 0.940 123.730 122.820 -0.050 0.000 1.850 234 A HA 0.001 4.321 4.320 -0.000 0.000 0.212 234 A C 0.871 178.426 177.584 -0.049 0.000 1.208 234 A CA 0.944 52.958 52.037 -0.039 0.000 0.609 234 A CB 0.053 19.037 19.000 -0.027 0.000 0.860 234 A HN -0.017 nan 8.150 nan 0.000 0.448 235 K N -0.129 120.222 120.400 -0.083 0.000 2.901 235 K HA 0.288 4.608 4.320 -0.000 0.000 0.199 235 K C -2.448 174.066 176.600 -0.143 0.000 1.140 235 K CA -1.583 54.650 56.287 -0.090 0.000 1.030 235 K CB 1.162 33.616 32.500 -0.076 0.000 1.437 235 K HN 0.188 nan 8.250 nan 0.000 0.552 236 P HA -0.212 nan 4.420 nan 0.000 0.218 236 P C 1.363 178.594 177.300 -0.115 0.000 1.148 236 P CA 1.196 64.220 63.100 -0.126 0.000 0.822 236 P CB 0.294 31.946 31.700 -0.079 0.000 0.784 237 G N 0.692 109.436 108.800 -0.094 0.000 2.575 237 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 237 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 237 G C 1.438 176.276 174.900 -0.103 0.000 1.262 237 G CA 0.646 45.694 45.100 -0.086 0.000 0.807 237 G HN 0.090 nan 8.290 nan 0.000 0.567 238 I N 1.575 122.060 120.570 -0.140 0.000 2.229 238 I HA -0.209 3.961 4.170 -0.000 0.000 0.250 238 I C 2.947 179.005 176.117 -0.099 0.000 1.096 238 I CA 1.594 62.803 61.300 -0.153 0.000 1.358 238 I CB -1.306 36.550 38.000 -0.240 0.000 1.047 238 I HN 0.121 nan 8.210 nan 0.000 0.422 239 S N 0.964 116.540 115.700 -0.208 0.000 2.351 239 S HA -0.230 4.239 4.470 -0.000 0.000 0.220 239 S C 1.836 176.404 174.600 -0.054 0.000 1.035 239 S CA 1.898 59.884 58.200 -0.356 0.000 1.031 239 S CB -0.489 62.276 63.200 -0.724 0.000 0.928 239 S HN 0.459 nan 8.310 nan 0.000 0.433 240 N N 1.492 120.161 118.700 -0.051 0.000 2.061 240 N HA -0.063 4.677 4.740 -0.000 0.000 0.193 240 N C 1.561 177.110 175.510 0.065 0.000 1.030 240 N CA 1.347 54.410 53.050 0.021 0.000 0.856 240 N CB -0.597 37.883 38.487 -0.011 0.000 1.023 240 N HN 0.343 nan 8.380 nan 0.000 0.424 241 L N -0.027 121.230 121.223 0.058 0.000 2.191 241 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 241 L C 2.235 179.241 176.870 0.228 0.000 1.103 241 L CA 0.553 55.444 54.840 0.083 0.000 0.769 241 L CB -0.293 41.816 42.059 0.083 0.000 0.908 241 L HN 0.278 nan 8.230 nan 0.000 0.438 242 L N -0.597 120.804 121.223 0.297 0.000 2.027 242 L HA -0.208 4.131 4.340 -0.000 0.000 0.206 242 L C 2.425 179.469 176.870 0.291 0.000 1.074 242 L CA 1.072 56.137 54.840 0.375 0.000 0.745 242 L CB -0.515 41.743 42.059 0.331 0.000 0.898 242 L HN 0.380 nan 8.230 nan 0.000 0.433 243 N N 0.452 119.296 118.700 0.240 0.000 2.043 243 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 243 N C 1.897 177.493 175.510 0.143 0.000 1.037 243 N CA 1.624 54.778 53.050 0.173 0.000 0.851 243 N CB -0.326 38.255 38.487 0.158 0.000 1.027 243 N HN 0.287 nan 8.380 nan 0.000 0.422 244 I N 0.339 120.984 120.570 0.125 0.000 2.194 244 I HA -0.331 3.838 4.170 -0.000 0.000 0.246 244 I C 2.337 178.541 176.117 0.145 0.000 1.093 244 I CA 1.259 62.613 61.300 0.090 0.000 1.355 244 I CB -0.373 37.647 38.000 0.033 0.000 1.046 244 I HN 0.217 nan 8.210 nan 0.000 0.413 245 Y N 0.670 120.985 120.300 0.026 0.000 2.114 245 Y HA -0.305 4.245 4.550 0.000 0.000 0.284 245 Y C 2.903 178.843 175.900 0.066 0.000 1.143 245 Y CA 1.329 59.446 58.100 0.029 0.000 1.135 245 Y CB 0.110 38.600 38.460 0.051 0.000 0.980 245 Y HN 0.098 nan 8.280 nan 0.000 0.499 246 S N -0.412 115.433 115.700 0.241 0.000 2.426 246 S HA -0.291 4.179 4.470 -0.000 0.000 0.220 246 S C 2.088 176.751 174.600 0.105 0.000 1.040 246 S CA 2.457 60.723 58.200 0.110 0.000 1.094 246 S CB -0.966 62.276 63.200 0.071 0.000 1.072 246 S HN 0.766 nan 8.310 nan 0.000 0.415 247 T N 1.312 115.917 114.554 0.085 0.000 2.714 247 T HA -0.141 4.208 4.350 -0.000 0.000 0.268 247 T C 1.684 176.427 174.700 0.071 0.000 1.036 247 T CA 1.518 63.651 62.100 0.056 0.000 1.148 247 T CB -0.631 68.254 68.868 0.029 0.000 0.856 247 T HN 0.296 nan 8.240 nan 0.000 0.462 248 L N 1.095 122.384 121.223 0.109 0.000 2.209 248 L HA 0.057 4.396 4.340 -0.000 0.000 0.207 248 L C 3.180 180.127 176.870 0.127 0.000 1.094 248 L CA 1.485 56.395 54.840 0.116 0.000 0.790 248 L CB -0.527 41.594 42.059 0.104 0.000 0.932 248 L HN 0.575 nan 8.230 nan 0.000 0.447 249 S N -1.579 114.224 115.700 0.172 0.000 2.441 249 S HA 0.152 4.622 4.470 -0.000 0.000 0.224 249 S C 1.572 176.234 174.600 0.103 0.000 1.043 249 S CA 0.698 59.002 58.200 0.174 0.000 0.948 249 S CB 0.925 64.298 63.200 0.288 0.000 0.810 249 S HN 0.460 nan 8.310 nan 0.000 0.504 250 G N 0.509 109.356 108.800 0.077 0.000 2.391 250 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.204 250 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.204 250 G C -0.109 174.806 174.900 0.024 0.000 1.012 250 G CA -0.178 44.949 45.100 0.045 0.000 0.651 250 G HN 0.585 nan 8.290 nan 0.000 0.494 251 Q N 1.674 121.483 119.800 0.015 0.000 2.421 251 Q HA 0.528 4.868 4.340 -0.000 0.000 0.255 251 Q C 0.963 176.950 176.000 -0.022 0.000 1.013 251 Q CA 0.471 56.264 55.803 -0.017 0.000 0.895 251 Q CB 1.140 29.846 28.738 -0.052 0.000 1.271 251 Q HN 0.701 nan 8.270 nan 0.000 0.460 252 S N 1.372 117.055 115.700 -0.028 0.000 2.624 252 S HA 0.151 4.621 4.470 -0.000 0.000 0.263 252 S C 1.129 175.706 174.600 -0.037 0.000 1.287 252 S CA -0.700 57.480 58.200 -0.033 0.000 0.990 252 S CB 0.494 63.672 63.200 -0.037 0.000 0.950 252 S HN 0.549 nan 8.310 nan 0.000 0.561 253 I N 1.060 121.600 120.570 -0.050 0.000 2.264 253 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 253 I C 2.441 178.545 176.117 -0.021 0.000 1.111 253 I CA 1.475 62.753 61.300 -0.036 0.000 1.382 253 I CB -1.980 35.942 38.000 -0.131 0.000 1.060 253 I HN 0.699 nan 8.210 nan 0.000 0.418 254 E N 1.183 121.360 120.200 -0.037 0.000 2.031 254 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 254 E C 2.080 178.668 176.600 -0.020 0.000 0.994 254 E CA 1.233 57.618 56.400 -0.024 0.000 0.800 254 E CB -0.285 29.397 29.700 -0.030 0.000 0.752 254 E HN 0.550 nan 8.360 nan 0.000 0.447 255 E N 0.073 120.256 120.200 -0.029 0.000 2.333 255 E HA -0.142 4.208 4.350 -0.000 0.000 0.198 255 E C 1.878 178.454 176.600 -0.040 0.000 1.007 255 E CA 0.576 56.955 56.400 -0.035 0.000 0.845 255 E CB -0.054 29.622 29.700 -0.039 0.000 0.766 255 E HN 0.258 nan 8.360 nan 0.000 0.507 256 L N 0.380 121.587 121.223 -0.025 0.000 2.221 256 L HA -0.032 4.308 4.340 -0.000 0.000 0.202 256 L C 2.342 179.276 176.870 0.107 0.000 1.074 256 L CA 0.602 55.457 54.840 0.025 0.000 0.795 256 L CB -0.031 42.008 42.059 -0.035 0.000 0.960 256 L HN 0.021 nan 8.230 nan 0.000 0.458 257 E N 0.074 120.301 120.200 0.045 0.000 2.085 257 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 257 E C 2.296 178.917 176.600 0.036 0.000 0.994 257 E CA 1.168 57.590 56.400 0.037 0.000 0.801 257 E CB 0.134 29.849 29.700 0.025 0.000 0.743 257 E HN 0.300 nan 8.360 nan 0.000 0.453 258 R N 0.277 120.782 120.500 0.009 0.000 2.082 258 R HA -0.167 4.173 4.340 -0.000 0.000 0.228 258 R C 2.505 178.779 176.300 -0.043 0.000 1.140 258 R CA 1.535 57.626 56.100 -0.015 0.000 0.920 258 R CB -0.461 29.823 30.300 -0.027 0.000 0.828 258 R HN 0.193 nan 8.270 nan 0.000 0.430 259 Q N -0.049 119.694 119.800 -0.095 0.000 2.344 259 Q HA -0.195 4.145 4.340 -0.000 0.000 0.212 259 Q C -0.401 175.344 176.000 -0.425 0.000 0.991 259 Q CA 1.471 57.117 55.803 -0.261 0.000 0.897 259 Q CB 0.119 28.649 28.738 -0.347 0.000 0.915 259 Q HN 0.335 nan 8.270 nan 0.000 0.438 260 Y N 0.227 120.528 120.300 0.001 0.000 2.863 260 Y HA 0.417 4.967 4.550 -0.000 0.000 0.348 260 Y C -0.940 174.947 175.900 -0.021 0.000 1.028 260 Y CA -0.596 57.505 58.100 0.003 0.000 1.213 260 Y CB 0.953 39.386 38.460 -0.044 0.000 1.120 260 Y HN -0.063 nan 8.280 nan 0.000 0.598 261 E N 0.751 120.994 120.200 0.071 0.000 2.265 261 E HA 0.445 4.795 4.350 -0.000 0.000 0.262 261 E C 0.427 177.046 176.600 0.031 0.000 0.889 261 E CA -0.104 56.319 56.400 0.039 0.000 0.789 261 E CB 1.418 31.125 29.700 0.012 0.000 1.221 261 E HN 0.745 nan 8.360 nan 0.000 0.414 262 G N 3.903 112.720 108.800 0.028 0.000 2.168 262 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 262 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 262 G C -0.024 174.900 174.900 0.039 0.000 0.977 262 G CA 0.348 45.459 45.100 0.019 0.000 0.659 262 G HN 0.365 nan 8.290 nan 0.000 0.533 263 K N 0.334 120.781 120.400 0.078 0.000 2.207 263 K HA 0.634 4.953 4.320 -0.000 0.000 0.255 263 K C 0.498 177.187 176.600 0.149 0.000 0.941 263 K CA -0.051 56.323 56.287 0.146 0.000 0.825 263 K CB 2.160 34.808 32.500 0.247 0.000 1.119 263 K HN 0.278 nan 8.250 nan 0.000 0.430 264 G N 0.338 109.223 108.800 0.143 0.000 2.509 264 G HA2 0.261 4.221 3.960 -0.000 0.000 0.328 264 G HA3 0.261 4.221 3.960 -0.000 0.000 0.328 264 G C 0.621 175.688 174.900 0.278 0.000 1.194 264 G CA -0.569 44.588 45.100 0.095 0.000 0.967 264 G HN 0.650 nan 8.290 nan 0.000 0.488 265 Y N 0.446 120.788 120.300 0.070 0.000 2.062 265 Y HA -0.304 4.246 4.550 -0.000 0.000 0.276 265 Y C 3.010 178.983 175.900 0.121 0.000 1.189 265 Y CA 0.742 58.910 58.100 0.114 0.000 1.130 265 Y CB -0.284 38.220 38.460 0.073 0.000 0.959 265 Y HN 0.612 nan 8.280 nan 0.000 0.499 266 G N -0.328 108.619 108.800 0.244 0.000 2.513 266 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 266 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 266 G C 1.735 176.711 174.900 0.128 0.000 1.160 266 G CA 1.361 46.547 45.100 0.144 0.000 0.767 266 G HN 0.360 nan 8.290 nan 0.000 0.571 267 V N -0.239 119.781 119.914 0.177 0.000 2.407 267 V HA 0.080 4.200 4.120 -0.000 0.000 0.245 267 V C 2.300 178.528 176.094 0.224 0.000 1.041 267 V CA 1.592 64.010 62.300 0.197 0.000 1.040 267 V CB -0.347 31.624 31.823 0.247 0.000 0.671 267 V HN 0.350 nan 8.190 nan 0.000 0.455 268 F N 1.257 121.219 119.950 0.021 0.000 2.250 268 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 268 F C 2.145 177.831 175.800 -0.190 0.000 1.077 268 F CA 1.979 59.802 58.000 -0.295 0.000 1.348 268 F CB -0.189 38.545 39.000 -0.443 0.000 1.040 268 F HN 0.110 nan 8.300 nan 0.000 0.509 269 K N -0.356 119.933 120.400 -0.185 0.000 2.099 269 K HA 0.122 4.442 4.320 -0.000 0.000 0.203 269 K C 2.306 178.763 176.600 -0.239 0.000 1.047 269 K CA 0.775 56.884 56.287 -0.298 0.000 0.963 269 K CB -0.402 32.026 32.500 -0.119 0.000 0.759 269 K HN 0.226 nan 8.250 nan 0.000 0.451 270 A N 1.893 124.649 122.820 -0.106 0.000 2.024 270 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 270 A C 1.387 178.908 177.584 -0.106 0.000 1.164 270 A CA 1.868 53.859 52.037 -0.078 0.000 0.643 270 A CB -0.320 18.673 19.000 -0.010 0.000 0.806 270 A HN 0.196 nan 8.150 nan 0.000 0.451 271 D N -0.536 119.792 120.400 -0.119 0.000 2.120 271 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 271 D C 1.835 177.910 176.300 -0.376 0.000 0.972 271 D CA 0.693 54.625 54.000 -0.113 0.000 0.837 271 D CB -0.515 40.354 40.800 0.114 0.000 0.989 271 D HN 0.263 nan 8.370 nan 0.000 0.469 272 L N 1.514 122.326 121.223 -0.686 0.000 2.043 272 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 272 L C 2.120 178.719 176.870 -0.451 0.000 1.075 272 L CA 1.627 55.962 54.840 -0.841 0.000 0.752 272 L CB -1.208 40.327 42.059 -0.875 0.000 0.891 272 L HN -0.025 nan 8.230 nan 0.000 0.432 273 A N -1.455 121.175 122.820 -0.317 0.000 1.902 273 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 273 A C 2.075 179.560 177.584 -0.165 0.000 1.181 273 A CA 1.506 53.420 52.037 -0.205 0.000 0.623 273 A CB -0.419 18.491 19.000 -0.149 0.000 0.818 273 A HN 0.585 nan 8.150 nan 0.000 0.443 274 Q N -0.376 119.332 119.800 -0.153 0.000 2.230 274 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 274 Q C 2.285 178.227 176.000 -0.097 0.000 0.963 274 Q CA 1.269 57.013 55.803 -0.098 0.000 0.866 274 Q CB -0.572 28.130 28.738 -0.059 0.000 0.931 274 Q HN 0.517 nan 8.270 nan 0.000 0.452 275 V N 0.195 120.016 119.914 -0.156 0.000 2.307 275 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 275 V C 2.435 178.471 176.094 -0.097 0.000 1.045 275 V CA 1.357 63.585 62.300 -0.120 0.000 1.024 275 V CB -0.611 31.075 31.823 -0.229 0.000 0.651 275 V HN 0.078 nan 8.190 nan 0.000 0.449 276 V N -0.114 119.716 119.914 -0.139 0.000 2.307 276 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 276 V C 2.245 178.283 176.094 -0.093 0.000 1.045 276 V CA 1.968 64.203 62.300 -0.108 0.000 1.024 276 V CB -0.495 31.252 31.823 -0.127 0.000 0.651 276 V HN 0.403 nan 8.190 nan 0.000 0.449 277 I N -0.070 120.445 120.570 -0.092 0.000 2.087 277 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 277 I C 2.744 178.828 176.117 -0.054 0.000 1.054 277 I CA 1.779 63.037 61.300 -0.070 0.000 1.311 277 I CB -0.641 37.322 38.000 -0.061 0.000 1.024 277 I HN 0.372 nan 8.210 nan 0.000 0.402 278 E N 0.535 120.709 120.200 -0.043 0.000 2.085 278 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 278 E C 2.155 178.741 176.600 -0.023 0.000 0.994 278 E CA 1.777 58.164 56.400 -0.023 0.000 0.801 278 E CB -0.639 29.056 29.700 -0.008 0.000 0.743 278 E HN 0.491 nan 8.360 nan 0.000 0.453 279 T N 2.200 116.736 114.554 -0.028 0.000 2.653 279 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 279 T C 1.969 176.618 174.700 -0.086 0.000 1.035 279 T CA 1.153 63.234 62.100 -0.032 0.000 1.154 279 T CB -0.223 68.630 68.868 -0.024 0.000 0.862 279 T HN 0.134 nan 8.240 nan 0.000 0.441 280 L N 0.299 121.453 121.223 -0.115 0.000 2.478 280 L HA 0.124 4.464 4.340 -0.000 0.000 0.223 280 L C 2.701 179.523 176.870 -0.080 0.000 1.140 280 L CA 0.470 55.222 54.840 -0.147 0.000 0.842 280 L CB -0.541 41.425 42.059 -0.155 0.000 0.953 280 L HN 0.187 nan 8.230 nan 0.000 0.452 281 R N 1.080 121.554 120.500 -0.043 0.000 2.083 281 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 281 R C -0.324 175.986 176.300 0.016 0.000 1.137 281 R CA 1.774 57.869 56.100 -0.008 0.000 0.951 281 R CB -0.906 29.392 30.300 -0.003 0.000 0.851 281 R HN 0.253 nan 8.270 nan 0.000 0.434 282 P HA -0.117 nan 4.420 nan 0.000 0.216 282 P C 1.452 178.780 177.300 0.046 0.000 1.153 282 P CA 1.260 64.379 63.100 0.032 0.000 0.844 282 P CB -0.137 31.579 31.700 0.027 0.000 0.787 283 I N -0.058 120.515 120.570 0.006 0.000 2.151 283 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 283 I C 2.757 178.905 176.117 0.052 0.000 1.080 283 I CA 1.743 63.041 61.300 -0.003 0.000 1.339 283 I CB -0.783 37.142 38.000 -0.125 0.000 1.039 283 I HN 0.016 nan 8.210 nan 0.000 0.409 284 Q N 0.036 119.854 119.800 0.031 0.000 2.167 284 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 284 Q C 2.185 178.351 176.000 0.276 0.000 0.970 284 Q CA 1.249 57.103 55.803 0.086 0.000 0.855 284 Q CB -0.036 28.736 28.738 0.056 0.000 0.911 284 Q HN 0.481 nan 8.270 nan 0.000 0.438 285 E N 0.744 121.075 120.200 0.217 0.000 2.072 285 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 285 E C 1.888 178.628 176.600 0.234 0.000 0.985 285 E CA 0.685 57.227 56.400 0.237 0.000 0.801 285 E CB 0.193 29.973 29.700 0.133 0.000 0.750 285 E HN 0.191 nan 8.360 nan 0.000 0.452 286 R N -0.613 120.008 120.500 0.201 0.000 2.075 286 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 286 R C 2.360 178.885 176.300 0.374 0.000 1.126 286 R CA 1.496 57.733 56.100 0.229 0.000 0.963 286 R CB -0.488 29.948 30.300 0.226 0.000 0.858 286 R HN 0.306 nan 8.270 nan 0.000 0.435 287 Y N 1.013 121.419 120.300 0.176 0.000 2.081 287 Y HA -0.356 4.194 4.550 -0.000 0.000 0.280 287 Y C 2.186 178.104 175.900 0.030 0.000 1.163 287 Y CA 1.871 60.020 58.100 0.082 0.000 1.135 287 Y CB -0.333 38.054 38.460 -0.121 0.000 0.970 287 Y HN 0.162 nan 8.280 nan 0.000 0.498 288 H N -1.438 117.705 119.070 0.121 0.000 2.387 288 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 288 H C 2.132 177.439 175.328 -0.036 0.000 1.099 288 H CA 1.979 58.008 56.048 -0.032 0.000 1.315 288 H CB -0.835 28.979 29.762 0.087 0.000 1.380 288 H HN 0.616 nan 8.280 nan 0.000 0.513 289 H N -0.429 118.661 119.070 0.034 0.000 2.319 289 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 289 H C 1.930 177.178 175.328 -0.134 0.000 1.092 289 H CA 2.016 58.010 56.048 -0.090 0.000 1.302 289 H CB -0.364 29.288 29.762 -0.183 0.000 1.373 289 H HN 0.268 nan 8.280 nan 0.000 0.497 290 W N -0.554 120.770 121.300 0.039 0.000 2.421 290 W HA -0.131 4.529 4.660 -0.000 0.000 0.270 290 W C 1.877 178.298 176.519 -0.163 0.000 1.233 290 W CA 0.136 57.455 57.345 -0.043 0.000 1.226 290 W CB 0.104 29.547 29.460 -0.028 0.000 1.121 290 W HN 0.297 nan 8.180 nan 0.000 0.579 291 M N -0.003 119.562 119.600 -0.058 0.000 2.514 291 M HA -0.021 4.459 4.480 -0.000 0.000 0.258 291 M C 1.270 177.523 176.300 -0.078 0.000 1.119 291 M CA 1.204 56.414 55.300 -0.150 0.000 1.111 291 M CB -0.844 31.536 32.600 -0.366 0.000 1.390 291 M HN 0.168 nan 8.290 nan 0.000 0.475 292 E N -0.276 119.870 120.200 -0.090 0.000 2.437 292 E HA 0.189 4.539 4.350 -0.000 0.000 0.195 292 E C 0.078 176.612 176.600 -0.111 0.000 1.029 292 E CA -0.161 56.186 56.400 -0.089 0.000 0.948 292 E CB 0.098 29.742 29.700 -0.093 0.000 1.082 292 E HN 0.193 nan 8.360 nan 0.000 0.456 293 S N 0.018 115.665 115.700 -0.088 0.000 2.564 293 S HA 0.215 4.685 4.470 -0.000 0.000 0.274 293 S C 0.353 174.953 174.600 -0.001 0.000 1.124 293 S CA -0.721 57.431 58.200 -0.081 0.000 0.869 293 S CB 2.145 65.235 63.200 -0.182 0.000 1.105 293 S HN -0.088 nan 8.310 nan 0.000 0.472 294 E N 1.398 121.599 120.200 0.001 0.000 2.516 294 E HA -0.015 4.335 4.350 -0.000 0.000 0.199 294 E C 1.166 177.809 176.600 0.072 0.000 1.069 294 E CA 0.546 56.965 56.400 0.032 0.000 0.876 294 E CB -0.064 29.647 29.700 0.018 0.000 0.843 294 E HN 0.794 nan 8.360 nan 0.000 0.530 295 E N 0.063 120.318 120.200 0.092 0.000 2.150 295 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 295 E C 1.927 178.710 176.600 0.305 0.000 0.985 295 E CA 0.393 56.891 56.400 0.163 0.000 0.814 295 E CB -0.019 29.739 29.700 0.096 0.000 0.752 295 E HN 0.086 nan 8.360 nan 0.000 0.466 296 L N 1.654 123.081 121.223 0.339 0.000 2.056 296 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 296 L C 1.558 178.500 176.870 0.119 0.000 1.078 296 L CA 1.870 56.870 54.840 0.268 0.000 0.749 296 L CB -0.307 41.885 42.059 0.222 0.000 0.901 296 L HN -0.038 nan 8.230 nan 0.000 0.433 297 D N -0.685 119.774 120.400 0.099 0.000 2.117 297 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 297 D C 2.196 178.535 176.300 0.065 0.000 0.987 297 D CA 0.783 54.822 54.000 0.064 0.000 0.829 297 D CB 0.007 40.838 40.800 0.051 0.000 0.961 297 D HN 0.192 nan 8.370 nan 0.000 0.460 298 R N 0.721 121.269 120.500 0.080 0.000 2.081 298 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 298 R C 2.492 178.836 176.300 0.073 0.000 1.131 298 R CA 0.205 56.348 56.100 0.072 0.000 0.960 298 R CB -1.224 29.124 30.300 0.080 0.000 0.856 298 R HN 0.137 nan 8.270 nan 0.000 0.436 299 V N 1.391 121.362 119.914 0.094 0.000 2.252 299 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 299 V C 2.418 178.535 176.094 0.038 0.000 1.056 299 V CA 1.861 64.200 62.300 0.066 0.000 1.022 299 V CB -0.498 31.348 31.823 0.039 0.000 0.641 299 V HN 0.202 nan 8.190 nan 0.000 0.445 300 L N -0.395 120.851 121.223 0.037 0.000 2.093 300 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 300 L C 2.383 179.291 176.870 0.062 0.000 1.085 300 L CA 1.466 56.335 54.840 0.048 0.000 0.755 300 L CB -0.806 41.275 42.059 0.038 0.000 0.904 300 L HN 0.345 nan 8.230 nan 0.000 0.435 301 D N 0.387 120.817 120.400 0.051 0.000 2.104 301 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 301 D C 2.061 178.383 176.300 0.038 0.000 0.994 301 D CA 1.461 55.488 54.000 0.045 0.000 0.830 301 D CB -0.143 40.680 40.800 0.038 0.000 0.959 301 D HN 0.474 nan 8.370 nan 0.000 0.452 302 E N 0.097 120.318 120.200 0.034 0.000 2.208 302 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 302 E C 2.169 178.774 176.600 0.009 0.000 0.988 302 E CA 0.782 57.193 56.400 0.020 0.000 0.828 302 E CB -0.158 29.554 29.700 0.020 0.000 0.763 302 E HN 0.261 nan 8.360 nan 0.000 0.478 303 G N 1.771 110.586 108.800 0.026 0.000 2.394 303 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.214 303 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.214 303 G C 1.762 176.660 174.900 -0.004 0.000 1.176 303 G CA 0.705 45.825 45.100 0.034 0.000 0.786 303 G HN 0.337 nan 8.290 nan 0.000 0.533 304 A N 0.652 123.503 122.820 0.052 0.000 1.933 304 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 304 A C 2.137 179.696 177.584 -0.041 0.000 1.175 304 A CA 1.804 53.847 52.037 0.010 0.000 0.628 304 A CB -0.354 18.701 19.000 0.091 0.000 0.814 304 A HN 0.409 nan 8.150 nan 0.000 0.444 305 E N -0.469 119.724 120.200 -0.012 0.000 2.058 305 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 305 E C 2.076 178.665 176.600 -0.019 0.000 0.997 305 E CA 1.356 57.751 56.400 -0.008 0.000 0.801 305 E CB -0.120 29.581 29.700 0.001 0.000 0.746 305 E HN 0.329 nan 8.360 nan 0.000 0.450 306 K N 0.970 121.353 120.400 -0.028 0.000 2.025 306 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 306 K C 1.883 178.495 176.600 0.020 0.000 1.049 306 K CA 1.388 57.673 56.287 -0.004 0.000 0.933 306 K CB -0.573 31.918 32.500 -0.016 0.000 0.714 306 K HN 0.083 nan 8.250 nan 0.000 0.438 307 A N 1.500 124.250 122.820 -0.117 0.000 1.933 307 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 307 A C 2.027 179.593 177.584 -0.031 0.000 1.175 307 A CA 1.696 53.618 52.037 -0.192 0.000 0.628 307 A CB -0.545 17.773 19.000 -1.136 0.000 0.814 307 A HN 0.385 nan 8.150 nan 0.000 0.444 308 N N -0.304 118.366 118.700 -0.050 0.000 2.166 308 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 308 N C 1.904 177.404 175.510 -0.018 0.000 1.019 308 N CA 1.197 54.240 53.050 -0.012 0.000 0.856 308 N CB -0.305 38.181 38.487 -0.002 0.000 0.993 308 N HN 0.530 nan 8.380 nan 0.000 0.426 309 R N 0.257 120.753 120.500 -0.007 0.000 2.075 309 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 309 R C 2.189 178.478 176.300 -0.018 0.000 1.126 309 R CA 0.795 56.891 56.100 -0.007 0.000 0.963 309 R CB -0.268 30.037 30.300 0.008 0.000 0.858 309 R HN 0.046 nan 8.270 nan 0.000 0.435 310 V N 0.826 120.743 119.914 0.004 0.000 2.283 310 V HA -0.160 3.960 4.120 -0.000 0.000 0.243 310 V C 2.412 178.394 176.094 -0.187 0.000 1.039 310 V CA 1.948 64.231 62.300 -0.029 0.000 1.016 310 V CB -0.589 31.294 31.823 0.101 0.000 0.650 310 V HN 0.369 nan 8.190 nan 0.000 0.449 311 A N 0.731 123.386 122.820 -0.274 0.000 1.898 311 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 311 A C 2.545 179.984 177.584 -0.242 0.000 1.181 311 A CA 2.054 53.830 52.037 -0.436 0.000 0.620 311 A CB -0.780 17.947 19.000 -0.455 0.000 0.819 311 A HN 0.659 nan 8.150 nan 0.000 0.442 312 S N 0.035 115.654 115.700 -0.135 0.000 2.399 312 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 312 S C 1.758 176.300 174.600 -0.095 0.000 1.022 312 S CA 1.666 59.811 58.200 -0.092 0.000 0.983 312 S CB -0.285 62.884 63.200 -0.051 0.000 0.803 312 S HN 0.557 nan 8.310 nan 0.000 0.480 313 E N 1.279 121.418 120.200 -0.101 0.000 2.152 313 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 313 E C 1.869 178.399 176.600 -0.118 0.000 0.983 313 E CA 1.166 57.511 56.400 -0.091 0.000 0.818 313 E CB -0.514 29.141 29.700 -0.074 0.000 0.758 313 E HN 0.575 nan 8.360 nan 0.000 0.467 314 M N -0.564 118.939 119.600 -0.162 0.000 2.236 314 M HA 0.011 4.491 4.480 -0.000 0.000 0.266 314 M C 1.787 177.984 176.300 -0.171 0.000 1.070 314 M CA 1.117 56.306 55.300 -0.185 0.000 1.137 314 M CB -0.271 32.185 32.600 -0.239 0.000 1.378 314 M HN 0.057 nan 8.290 nan 0.000 0.426 315 V N 0.537 120.358 119.914 -0.155 0.000 2.407 315 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 315 V C 2.617 178.657 176.094 -0.091 0.000 1.055 315 V CA 2.118 64.347 62.300 -0.118 0.000 1.049 315 V CB -0.944 30.823 31.823 -0.094 0.000 0.662 315 V HN 0.539 nan 8.190 nan 0.000 0.455 316 R N 0.208 120.658 120.500 -0.084 0.000 2.091 316 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 316 R C 2.415 178.674 176.300 -0.069 0.000 1.136 316 R CA 1.794 57.855 56.100 -0.065 0.000 0.959 316 R CB -0.164 30.100 30.300 -0.059 0.000 0.856 316 R HN 0.480 nan 8.270 nan 0.000 0.437 317 K N -0.112 120.232 120.400 -0.093 0.000 2.025 317 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 317 K C 2.249 178.792 176.600 -0.095 0.000 1.049 317 K CA 1.751 57.978 56.287 -0.101 0.000 0.933 317 K CB -0.119 32.298 32.500 -0.139 0.000 0.714 317 K HN 0.226 nan 8.250 nan 0.000 0.438 318 M N 0.703 120.223 119.600 -0.133 0.000 2.117 318 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 318 M C 1.971 178.270 176.300 -0.002 0.000 1.065 318 M CA 1.633 56.884 55.300 -0.082 0.000 1.114 318 M CB -0.201 32.288 32.600 -0.186 0.000 1.361 318 M HN 0.155 nan 8.290 nan 0.000 0.408 319 E N -0.135 120.042 120.200 -0.038 0.000 2.031 319 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 319 E C 1.988 178.563 176.600 -0.043 0.000 0.994 319 E CA 1.403 57.783 56.400 -0.034 0.000 0.800 319 E CB -0.138 29.545 29.700 -0.028 0.000 0.752 319 E HN 0.355 nan 8.360 nan 0.000 0.447 320 Q N 0.771 120.547 119.800 -0.039 0.000 2.077 320 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 320 Q C 1.924 177.901 176.000 -0.038 0.000 0.989 320 Q CA 2.169 57.951 55.803 -0.035 0.000 0.853 320 Q CB -0.406 28.311 28.738 -0.034 0.000 0.907 320 Q HN 0.271 nan 8.270 nan 0.000 0.418 321 A N -0.371 122.429 122.820 -0.033 0.000 1.933 321 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 321 A C 2.001 179.474 177.584 -0.185 0.000 1.175 321 A CA 1.705 53.712 52.037 -0.050 0.000 0.628 321 A CB -0.417 18.607 19.000 0.040 0.000 0.814 321 A HN 0.516 nan 8.150 nan 0.000 0.444 322 M N -2.028 117.390 119.600 -0.303 0.000 2.514 322 M HA 0.168 4.648 4.480 -0.000 0.000 0.258 322 M C 1.364 177.567 176.300 -0.161 0.000 1.119 322 M CA 0.848 55.859 55.300 -0.482 0.000 1.111 322 M CB 0.306 32.620 32.600 -0.476 0.000 1.390 322 M HN 0.640 nan 8.290 nan 0.000 0.475 323 G N 1.780 110.528 108.800 -0.086 0.000 2.132 323 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.234 323 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.234 323 G C -0.020 174.867 174.900 -0.022 0.000 0.989 323 G CA -0.354 44.726 45.100 -0.034 0.000 0.676 323 G HN 0.349 nan 8.290 nan 0.000 0.522 324 L N 0.037 121.243 121.223 -0.027 0.000 2.453 324 L HA 0.509 4.849 4.340 -0.000 0.000 0.261 324 L C 1.906 178.772 176.870 -0.006 0.000 1.179 324 L CA 0.882 55.718 54.840 -0.005 0.000 0.813 324 L CB 0.527 42.589 42.059 0.005 0.000 1.110 324 L HN 0.983 nan 8.230 nan 0.000 0.466 325 G N 2.451 111.251 108.800 -0.001 0.000 2.596 325 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.295 325 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.295 325 G C -0.075 174.820 174.900 -0.007 0.000 1.240 325 G CA 0.068 45.165 45.100 -0.005 0.000 0.985 325 G HN 0.656 nan 8.290 nan 0.000 0.555 326 R N -0.565 119.929 120.500 -0.010 0.000 2.888 326 R HA 0.501 4.840 4.340 -0.000 0.000 0.264 326 R C -0.034 176.259 176.300 -0.012 0.000 1.045 326 R CA -1.161 54.933 56.100 -0.010 0.000 0.962 326 R CB 1.126 31.421 30.300 -0.009 0.000 1.210 326 R HN 0.457 nan 8.270 nan 0.000 0.479 327 R N 2.520 123.013 120.500 -0.012 0.000 2.446 327 R HA 0.033 4.373 4.340 -0.000 0.000 0.325 327 R C -0.158 176.134 176.300 -0.014 0.000 0.997 327 R CA 0.490 56.582 56.100 -0.013 0.000 1.010 327 R CB 0.036 30.329 30.300 -0.011 0.000 0.946 327 R HN 0.553 nan 8.270 nan 0.000 0.422 328 R N 0.000 120.490 120.500 -0.017 0.000 2.786 328 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 328 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 328 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 328 R HN 0.000 nan 8.270 nan 0.000 0.535