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 1ovd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD LELGSINSMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGEPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L 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 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 L N 1.828 123.125 121.223 0.123 0.000 2.611 2 L HA 0.194 4.524 4.340 -0.016 0.000 0.229 2 L C 0.068 176.981 176.870 0.072 0.000 1.137 2 L CA -0.227 54.679 54.840 0.110 0.000 0.901 2 L CB -1.197 40.951 42.059 0.147 0.000 1.098 2 L HN 0.415 nan 8.230 nan 0.000 0.456 3 N N 0.212 118.955 118.700 0.071 0.000 2.292 3 N HA 0.001 4.731 4.740 -0.016 0.000 0.258 3 N C -0.364 175.177 175.510 0.051 0.000 1.261 3 N CA 0.384 53.473 53.050 0.065 0.000 0.845 3 N CB 0.258 38.775 38.487 0.050 0.000 1.064 3 N HN -0.083 nan 8.380 nan 0.000 0.471 4 T N 1.292 115.900 114.554 0.091 0.000 2.893 4 T HA 0.395 4.736 4.350 -0.016 0.000 0.293 4 T C -0.655 174.159 174.700 0.191 0.000 1.027 4 T CA -0.686 61.472 62.100 0.096 0.000 0.988 4 T CB 1.647 70.552 68.868 0.061 0.000 1.043 4 T HN 0.506 nan 8.240 nan 0.000 0.461 5 T N 3.121 117.765 114.554 0.150 0.000 2.770 5 T HA 0.660 5.000 4.350 -0.016 0.000 0.283 5 T C -1.375 173.506 174.700 0.301 0.000 0.988 5 T CA -0.394 61.811 62.100 0.176 0.000 0.957 5 T CB 0.145 69.049 68.868 0.060 0.000 0.930 5 T HN 0.458 nan 8.240 nan 0.000 0.443 6 F N 2.440 122.535 119.950 0.242 0.000 2.574 6 F HA 0.539 5.056 4.527 -0.017 0.000 0.313 6 F C 0.215 176.170 175.800 0.258 0.000 1.130 6 F CA -0.535 57.604 58.000 0.232 0.000 0.936 6 F CB 1.218 40.346 39.000 0.214 0.000 1.219 6 F HN 0.777 nan 8.300 nan 0.000 0.445 7 A N 4.452 126.983 122.820 -0.482 0.000 2.783 7 A HA -0.285 4.025 4.320 -0.016 0.000 0.292 7 A C 0.917 178.446 177.584 -0.091 0.000 1.495 7 A CA 1.235 53.083 52.037 -0.314 0.000 0.787 7 A CB -2.274 16.564 19.000 -0.271 0.000 1.017 7 A HN 1.297 nan 8.150 nan 0.000 0.516 8 N N -3.621 115.044 118.700 -0.059 0.000 2.741 8 N HA -0.214 4.517 4.740 -0.016 0.000 0.251 8 N C 0.093 175.570 175.510 -0.054 0.000 1.112 8 N CA 1.712 54.735 53.050 -0.046 0.000 0.750 8 N CB -1.425 37.024 38.487 -0.063 0.000 1.119 8 N HN 2.061 nan 8.380 nan 0.000 0.561 9 A N -0.180 122.624 122.820 -0.027 0.000 2.384 9 A HA 0.718 5.028 4.320 -0.016 0.000 0.312 9 A C -0.167 177.250 177.584 -0.279 0.000 1.113 9 A CA -0.617 51.305 52.037 -0.190 0.000 0.779 9 A CB 1.694 20.531 19.000 -0.272 0.000 1.307 9 A HN 0.011 nan 8.150 nan 0.000 0.436 10 K N 0.670 120.805 120.400 -0.442 0.000 2.159 10 K HA 0.636 4.947 4.320 -0.016 0.000 0.266 10 K C -1.716 174.531 176.600 -0.589 0.000 0.975 10 K CA 0.115 56.207 56.287 -0.325 0.000 0.865 10 K CB 1.099 33.497 32.500 -0.169 0.000 1.087 10 K HN 0.519 nan 8.250 nan 0.000 0.446 11 F N -0.400 119.579 119.950 0.047 0.000 2.563 11 F HA 0.314 4.832 4.527 -0.015 0.000 0.316 11 F C 1.181 176.997 175.800 0.026 0.000 1.076 11 F CA -0.880 57.145 58.000 0.042 0.000 0.921 11 F CB 1.711 40.734 39.000 0.038 0.000 1.209 11 F HN 0.600 nan 8.300 nan 0.000 0.462 12 A N 2.140 125.080 122.820 0.200 0.000 1.972 12 A HA -0.025 4.286 4.320 -0.016 0.000 0.219 12 A C 0.343 178.008 177.584 0.134 0.000 1.169 12 A CA 1.954 54.070 52.037 0.131 0.000 0.635 12 A CB -0.882 18.184 19.000 0.110 0.000 0.810 12 A HN 0.879 nan 8.150 nan 0.000 0.446 13 N N -3.727 115.060 118.700 0.146 0.000 2.823 13 N HA 0.364 5.094 4.740 -0.016 0.000 0.251 13 N C -2.746 172.745 175.510 -0.030 0.000 1.392 13 N CA -1.163 51.944 53.050 0.094 0.000 0.864 13 N CB 0.980 39.586 38.487 0.199 0.000 1.481 13 N HN -0.183 nan 8.380 nan 0.000 0.508 14 P HA 0.090 nan 4.420 nan 0.000 0.236 14 P C -0.565 176.433 177.300 -0.503 0.000 1.177 14 P CA 0.439 63.275 63.100 -0.441 0.000 0.773 14 P CB 0.008 31.398 31.700 -0.517 0.000 0.878 15 F N 1.120 121.019 119.950 -0.085 0.000 2.484 15 F HA 0.300 4.817 4.527 -0.016 0.000 0.360 15 F C 1.306 177.015 175.800 -0.152 0.000 1.101 15 F CA 0.432 58.416 58.000 -0.027 0.000 1.251 15 F CB 0.093 39.211 39.000 0.196 0.000 1.132 15 F HN -0.196 nan 8.300 nan 0.000 0.570 16 M N 2.374 122.048 119.600 0.123 0.000 2.683 16 M HA 0.305 4.775 4.480 -0.016 0.000 0.274 16 M C -0.825 175.609 176.300 0.224 0.000 1.272 16 M CA -1.183 54.086 55.300 -0.052 0.000 0.833 16 M CB 2.183 34.597 32.600 -0.309 0.000 1.708 16 M HN 0.553 nan 8.290 nan 0.000 0.463 17 N N 0.928 119.742 118.700 0.190 0.000 2.483 17 N HA 0.606 5.336 4.740 -0.016 0.000 0.269 17 N C -1.127 174.436 175.510 0.089 0.000 1.209 17 N CA -0.474 52.730 53.050 0.256 0.000 0.969 17 N CB 1.065 39.693 38.487 0.235 0.000 1.173 17 N HN 0.711 nan 8.380 nan 0.000 0.475 18 A N 0.361 123.229 122.820 0.080 0.000 2.304 18 A HA 0.344 4.654 4.320 -0.016 0.000 0.301 18 A C 0.445 178.059 177.584 0.050 0.000 1.132 18 A CA -0.667 51.394 52.037 0.039 0.000 0.819 18 A CB 0.290 19.318 19.000 0.047 0.000 1.094 18 A HN 0.753 nan 8.150 nan 0.000 0.492 19 S N 0.373 116.095 115.700 0.035 0.000 2.558 19 S HA 0.407 4.867 4.470 -0.016 0.000 0.288 19 S C 1.495 176.116 174.600 0.035 0.000 1.318 19 S CA 1.326 59.544 58.200 0.030 0.000 1.056 19 S CB 0.075 63.292 63.200 0.029 0.000 0.853 19 S HN 2.425 nan 8.310 nan 0.000 0.505 20 G N 2.468 111.280 108.800 0.020 0.000 2.258 20 G HA2 -0.215 3.736 3.960 -0.016 0.000 0.233 20 G HA3 -0.215 3.736 3.960 -0.016 0.000 0.233 20 G C -0.059 174.871 174.900 0.051 0.000 1.006 20 G CA 0.062 45.179 45.100 0.030 0.000 0.620 20 G HN 1.133 nan 8.290 nan 0.000 0.511 21 V N 0.209 120.167 119.914 0.074 0.000 2.417 21 V HA 0.638 4.748 4.120 -0.016 0.000 0.291 21 V C 0.815 176.987 176.094 0.130 0.000 1.024 21 V CA 0.307 62.666 62.300 0.099 0.000 0.861 21 V CB 1.172 33.073 31.823 0.130 0.000 0.985 21 V HN 0.632 nan 8.190 nan 0.000 0.436 22 H N 2.767 121.810 119.070 -0.045 0.000 2.713 22 H HA -0.229 4.317 4.556 -0.016 0.000 0.311 22 H C 0.704 176.026 175.328 -0.011 0.000 1.175 22 H CA 0.979 56.998 56.048 -0.048 0.000 1.143 22 H CB -0.603 29.138 29.762 -0.034 0.000 1.434 22 H HN 1.011 nan 8.280 nan 0.000 0.418 23 C N -2.241 117.092 119.300 0.055 0.000 3.725 23 C HA 0.337 4.787 4.460 -0.016 0.000 0.294 23 C C 1.758 176.780 174.990 0.052 0.000 2.443 23 C CA -0.168 58.891 59.018 0.068 0.000 1.613 23 C CB -1.121 26.668 27.740 0.082 0.000 3.378 23 C HN 0.571 nan 8.230 nan 0.000 0.406 24 M N 3.573 123.191 119.600 0.030 0.000 2.123 24 M HA 0.133 4.603 4.480 -0.016 0.000 0.263 24 M C 1.150 177.557 176.300 0.178 0.000 1.069 24 M CA 2.540 57.892 55.300 0.087 0.000 1.133 24 M CB -0.124 32.474 32.600 -0.003 0.000 1.356 24 M HN 0.633 nan 8.290 nan 0.000 0.415 25 T N -2.631 111.965 114.554 0.070 0.000 2.949 25 T HA 0.428 4.769 4.350 -0.016 0.000 0.287 25 T C 1.180 175.891 174.700 0.018 0.000 1.034 25 T CA -0.746 61.406 62.100 0.087 0.000 1.018 25 T CB 0.665 69.534 68.868 0.002 0.000 1.135 25 T HN 0.260 nan 8.240 nan 0.000 0.532 26 I N 0.298 120.860 120.570 -0.014 0.000 2.264 26 I HA -0.129 4.032 4.170 -0.016 0.000 0.248 26 I C 2.828 178.853 176.117 -0.152 0.000 1.111 26 I CA 1.629 62.749 61.300 -0.300 0.000 1.382 26 I CB -0.307 37.565 38.000 -0.213 0.000 1.060 26 I HN 0.881 nan 8.210 nan 0.000 0.418 27 E N 1.016 121.184 120.200 -0.054 0.000 2.077 27 E HA -0.256 4.084 4.350 -0.016 0.000 0.193 27 E C 1.651 178.233 176.600 -0.029 0.000 0.989 27 E CA 1.498 57.880 56.400 -0.030 0.000 0.800 27 E CB 0.108 29.794 29.700 -0.024 0.000 0.746 27 E HN 0.412 nan 8.360 nan 0.000 0.452 28 D N 0.534 120.906 120.400 -0.047 0.000 2.097 28 D HA -0.162 4.468 4.640 -0.016 0.000 0.195 28 D C 2.174 178.503 176.300 0.048 0.000 0.989 28 D CA 0.908 54.904 54.000 -0.007 0.000 0.827 28 D CB -0.237 40.516 40.800 -0.078 0.000 0.966 28 D HN 0.275 nan 8.370 nan 0.000 0.456 29 L N 1.024 122.220 121.223 -0.045 0.000 2.046 29 L HA -0.153 4.177 4.340 -0.016 0.000 0.208 29 L C 2.385 179.142 176.870 -0.189 0.000 1.077 29 L CA 1.004 55.786 54.840 -0.097 0.000 0.747 29 L CB -0.350 41.632 42.059 -0.129 0.000 0.896 29 L HN -0.069 nan 8.230 nan 0.000 0.432 30 E N 0.201 120.359 120.200 -0.070 0.000 2.150 30 E HA -0.207 4.134 4.350 -0.016 0.000 0.193 30 E C 2.035 178.586 176.600 -0.083 0.000 0.985 30 E CA 0.953 57.334 56.400 -0.031 0.000 0.814 30 E CB -0.041 29.680 29.700 0.034 0.000 0.752 30 E HN 0.552 nan 8.360 nan 0.000 0.466 31 E N 0.275 120.442 120.200 -0.054 0.000 2.150 31 E HA -0.061 4.279 4.350 -0.016 0.000 0.193 31 E C 2.164 178.686 176.600 -0.131 0.000 0.985 31 E CA 0.380 56.759 56.400 -0.035 0.000 0.814 31 E CB 0.073 29.830 29.700 0.095 0.000 0.752 31 E HN 0.186 nan 8.360 nan 0.000 0.466 32 L N 0.584 121.670 121.223 -0.229 0.000 2.109 32 L HA -0.120 4.211 4.340 -0.016 0.000 0.207 32 L C 2.523 179.109 176.870 -0.474 0.000 1.086 32 L CA 0.927 55.554 54.840 -0.355 0.000 0.760 32 L CB -0.257 41.555 42.059 -0.412 0.000 0.910 32 L HN 0.032 nan 8.230 nan 0.000 0.437 33 K N 0.856 120.908 120.400 -0.579 0.000 2.097 33 K HA -0.153 4.158 4.320 -0.016 0.000 0.206 33 K C 2.016 178.537 176.600 -0.132 0.000 1.049 33 K CA 1.401 57.481 56.287 -0.345 0.000 0.933 33 K CB -0.060 32.335 32.500 -0.175 0.000 0.717 33 K HN 0.231 nan 8.250 nan 0.000 0.442 34 A N 0.832 123.586 122.820 -0.111 0.000 2.119 34 A HA -0.001 4.309 4.320 -0.016 0.000 0.217 34 A C 1.242 178.795 177.584 -0.051 0.000 1.153 34 A CA 0.831 52.837 52.037 -0.053 0.000 0.692 34 A CB -0.483 18.497 19.000 -0.033 0.000 0.799 34 A HN 0.534 nan 8.150 nan 0.000 0.458 35 S N -1.142 114.507 115.700 -0.086 0.000 2.640 35 S HA 0.183 4.644 4.470 -0.016 0.000 0.262 35 S C 0.641 175.202 174.600 -0.066 0.000 1.232 35 S CA -0.272 57.896 58.200 -0.052 0.000 0.988 35 S CB 0.293 63.475 63.200 -0.029 0.000 1.034 35 S HN 0.295 nan 8.310 nan 0.000 0.569 36 Q N 0.037 119.826 119.800 -0.017 0.000 2.403 36 Q HA 0.325 4.656 4.340 -0.016 0.000 0.203 36 Q C 0.696 176.633 176.000 -0.105 0.000 0.932 36 Q CA 0.327 56.127 55.803 -0.005 0.000 0.945 36 Q CB -0.710 28.072 28.738 0.073 0.000 1.045 36 Q HN 0.786 nan 8.270 nan 0.000 0.511 37 A N 0.335 122.877 122.820 -0.463 0.000 2.567 37 A HA 0.267 4.577 4.320 -0.016 0.000 0.240 37 A C 1.505 178.951 177.584 -0.229 0.000 1.053 37 A CA 0.682 52.253 52.037 -0.776 0.000 0.755 37 A CB 0.175 18.318 19.000 -1.429 0.000 0.978 37 A HN 0.359 nan 8.150 nan 0.000 0.507 38 G N 1.301 110.051 108.800 -0.084 0.000 2.443 38 G HA2 0.370 4.320 3.960 -0.016 0.000 0.219 38 G HA3 0.370 4.320 3.960 -0.016 0.000 0.219 38 G C 0.595 175.564 174.900 0.115 0.000 1.131 38 G CA 1.441 46.574 45.100 0.054 0.000 0.775 38 G HN 1.864 nan 8.290 nan 0.000 0.547 39 A N -1.671 121.136 122.820 -0.023 0.000 2.566 39 A HA 0.692 5.002 4.320 -0.016 0.000 0.290 39 A C -1.476 176.129 177.584 0.036 0.000 1.071 39 A CA -0.691 51.385 52.037 0.065 0.000 0.658 39 A CB 0.658 19.580 19.000 -0.129 0.000 1.285 39 A HN 0.864 nan 8.150 nan 0.000 0.427 40 Y N -1.594 118.674 120.300 -0.053 0.000 2.625 40 Y HA 0.865 5.405 4.550 -0.016 0.000 0.338 40 Y C -1.006 174.919 175.900 0.043 0.000 1.123 40 Y CA -1.528 56.532 58.100 -0.065 0.000 1.046 40 Y CB 1.200 39.653 38.460 -0.012 0.000 1.299 40 Y HN 0.890 nan 8.280 nan 0.000 0.464 41 I N 2.082 122.721 120.570 0.116 0.000 2.730 41 I HA 0.562 4.722 4.170 -0.016 0.000 0.298 41 I C -0.310 175.868 176.117 0.101 0.000 1.089 41 I CA -0.752 60.612 61.300 0.108 0.000 1.041 41 I CB 2.419 40.446 38.000 0.044 0.000 1.235 41 I HN 1.026 nan 8.210 nan 0.000 0.423 42 T N 2.384 116.937 114.554 -0.001 0.000 2.828 42 T HA 0.289 4.630 4.350 -0.016 0.000 0.290 42 T C -0.037 174.501 174.700 -0.270 0.000 1.019 42 T CA -0.634 61.356 62.100 -0.182 0.000 1.031 42 T CB 1.029 69.601 68.868 -0.494 0.000 1.001 42 T HN 0.568 nan 8.240 nan 0.000 0.531 43 K N 1.568 121.740 120.400 -0.380 0.000 2.448 43 K HA 0.159 4.470 4.320 -0.016 0.000 0.278 43 K C -0.006 176.364 176.600 -0.383 0.000 1.009 43 K CA 0.165 56.274 56.287 -0.298 0.000 0.995 43 K CB -0.183 32.181 32.500 -0.227 0.000 0.917 43 K HN 0.621 nan 8.250 nan 0.000 0.481 44 S N 2.759 118.361 115.700 -0.164 0.000 2.575 44 S HA 0.049 4.509 4.470 -0.016 0.000 0.295 44 S C -0.266 174.281 174.600 -0.088 0.000 1.267 44 S CA 0.043 58.191 58.200 -0.086 0.000 1.074 44 S CB -0.206 62.989 63.200 -0.007 0.000 0.829 44 S HN 0.724 nan 8.310 nan 0.000 0.497 45 S N 2.305 117.998 115.700 -0.011 0.000 2.664 45 S HA 0.840 5.300 4.470 -0.016 0.000 0.304 45 S C -0.172 174.555 174.600 0.212 0.000 1.099 45 S CA -0.860 57.419 58.200 0.130 0.000 1.003 45 S CB 1.675 65.036 63.200 0.268 0.000 1.092 45 S HN 0.709 nan 8.310 nan 0.000 0.525 46 T N -0.812 113.873 114.554 0.218 0.000 2.930 46 T HA 0.530 4.870 4.350 -0.016 0.000 0.290 46 T C 1.176 176.000 174.700 0.206 0.000 1.052 46 T CA -1.076 61.121 62.100 0.162 0.000 1.017 46 T CB 0.708 69.635 68.868 0.099 0.000 1.137 46 T HN 0.475 nan 8.240 nan 0.000 0.511 47 L N 0.144 121.439 121.223 0.120 0.000 2.013 47 L HA -0.053 4.277 4.340 -0.016 0.000 0.212 47 L C 1.198 178.153 176.870 0.141 0.000 1.073 47 L CA 1.572 56.479 54.840 0.113 0.000 0.753 47 L CB -0.374 41.692 42.059 0.013 0.000 0.890 47 L HN 0.764 nan 8.230 nan 0.000 0.432 48 E N -0.111 120.149 120.200 0.099 0.000 2.232 48 E HA 0.257 4.597 4.350 -0.016 0.000 0.265 48 E C -0.509 176.142 176.600 0.084 0.000 1.001 48 E CA -0.883 55.566 56.400 0.082 0.000 0.870 48 E CB 1.153 30.882 29.700 0.048 0.000 1.175 48 E HN -0.012 nan 8.360 nan 0.000 0.407 49 K N 1.652 122.085 120.400 0.056 0.000 2.382 49 K HA 0.123 4.433 4.320 -0.016 0.000 0.275 49 K C -0.587 176.028 176.600 0.025 0.000 1.009 49 K CA 0.020 56.324 56.287 0.028 0.000 0.970 49 K CB 0.642 33.131 32.500 -0.017 0.000 0.934 49 K HN 0.441 nan 8.250 nan 0.000 0.479 50 R N 2.915 123.430 120.500 0.025 0.000 2.621 50 R HA 0.069 4.399 4.340 -0.016 0.000 0.292 50 R C 0.234 176.539 176.300 0.008 0.000 0.969 50 R CA -0.611 55.502 56.100 0.021 0.000 0.887 50 R CB 1.640 31.961 30.300 0.035 0.000 1.180 50 R HN 0.832 nan 8.270 nan 0.000 0.450 51 E N 1.651 121.854 120.200 0.005 0.000 2.216 51 E HA 0.002 4.342 4.350 -0.016 0.000 0.192 51 E C 0.573 177.178 176.600 0.009 0.000 0.988 51 E CA 0.939 57.339 56.400 -0.000 0.000 0.834 51 E CB 0.235 29.935 29.700 -0.000 0.000 0.772 51 E HN 0.862 nan 8.360 nan 0.000 0.479 52 G N 0.505 109.314 108.800 0.016 0.000 2.660 52 G HA2 -0.217 3.733 3.960 -0.016 0.000 0.247 52 G HA3 -0.217 3.733 3.960 -0.016 0.000 0.247 52 G C -0.611 174.303 174.900 0.024 0.000 1.328 52 G CA -0.268 44.846 45.100 0.023 0.000 0.884 52 G HN 0.238 nan 8.290 nan 0.000 0.531 53 N N 1.152 119.870 118.700 0.030 0.000 2.424 53 N HA 0.526 5.256 4.740 -0.016 0.000 0.257 53 N C -2.272 173.257 175.510 0.031 0.000 1.250 53 N CA -0.708 52.361 53.050 0.031 0.000 0.946 53 N CB 0.201 38.712 38.487 0.039 0.000 1.175 53 N HN 0.343 nan 8.380 nan 0.000 0.477 54 P HA 0.174 nan 4.420 nan 0.000 0.271 54 P C -0.418 176.903 177.300 0.035 0.000 1.218 54 P CA -0.221 62.896 63.100 0.028 0.000 0.780 54 P CB 0.603 32.319 31.700 0.025 0.000 0.901 55 L N 4.198 125.442 121.223 0.034 0.000 2.399 55 L HA 0.459 4.790 4.340 -0.016 0.000 0.265 55 L C -1.765 175.127 176.870 0.037 0.000 1.089 55 L CA -1.522 53.343 54.840 0.041 0.000 0.802 55 L CB -0.379 41.703 42.059 0.040 0.000 1.180 55 L HN 0.354 nan 8.230 nan 0.000 0.454 56 P HA 0.218 nan 4.420 nan 0.000 0.276 56 P C -0.624 176.709 177.300 0.055 0.000 1.230 56 P CA -0.428 62.703 63.100 0.051 0.000 0.776 56 P CB 0.757 32.484 31.700 0.045 0.000 0.888 57 R N 1.511 122.058 120.500 0.078 0.000 2.531 57 R HA 0.227 4.558 4.340 -0.016 0.000 0.316 57 R C -0.627 175.742 176.300 0.114 0.000 0.955 57 R CA -0.371 55.778 56.100 0.082 0.000 1.120 57 R CB 0.301 30.650 30.300 0.083 0.000 1.361 57 R HN 0.421 nan 8.270 nan 0.000 0.534 58 Y N 0.568 120.860 120.300 -0.012 0.000 2.433 58 Y HA 0.550 5.090 4.550 -0.016 0.000 0.337 58 Y C -1.761 174.098 175.900 -0.068 0.000 1.026 58 Y CA -1.055 57.012 58.100 -0.055 0.000 1.037 58 Y CB 2.256 40.673 38.460 -0.072 0.000 1.245 58 Y HN -0.165 nan 8.280 nan 0.000 0.443 59 V N 5.491 124.890 119.914 -0.859 0.000 2.686 59 V HA 0.282 4.392 4.120 -0.016 0.000 0.306 59 V C -1.030 174.623 176.094 -0.736 0.000 1.065 59 V CA -1.082 60.888 62.300 -0.550 0.000 0.894 59 V CB 1.964 33.599 31.823 -0.313 0.000 1.004 59 V HN 0.751 nan 8.190 nan 0.000 0.424 60 D N 4.239 124.432 120.400 -0.345 0.000 2.350 60 D HA 0.517 5.147 4.640 -0.016 0.000 0.249 60 D C -0.469 175.671 176.300 -0.267 0.000 1.119 60 D CA 0.283 54.156 54.000 -0.212 0.000 0.886 60 D CB 1.696 42.499 40.800 0.006 0.000 1.195 60 D HN 0.291 nan 8.370 nan 0.000 0.437 61 L N 1.224 122.292 121.223 -0.258 0.000 2.341 61 L HA 0.246 4.576 4.340 -0.016 0.000 0.267 61 L C 1.748 178.510 176.870 -0.181 0.000 1.009 61 L CA -0.790 53.867 54.840 -0.304 0.000 0.819 61 L CB 2.152 44.003 42.059 -0.346 0.000 1.323 61 L HN 0.390 nan 8.230 nan 0.000 0.425 62 E N 1.474 121.581 120.200 -0.154 0.000 2.130 62 E HA -0.179 4.161 4.350 -0.016 0.000 0.196 62 E C 1.091 177.576 176.600 -0.192 0.000 0.998 62 E CA 1.596 57.925 56.400 -0.120 0.000 0.806 62 E CB 0.116 29.776 29.700 -0.066 0.000 0.738 62 E HN 0.584 nan 8.360 nan 0.000 0.459 63 L N -0.612 120.403 121.223 -0.348 0.000 2.700 63 L HA 0.381 4.712 4.340 -0.016 0.000 0.234 63 L C 0.908 177.443 176.870 -0.558 0.000 1.156 63 L CA 0.067 54.530 54.840 -0.629 0.000 0.946 63 L CB 0.805 42.136 42.059 -1.213 0.000 1.216 63 L HN 0.334 nan 8.230 nan 0.000 0.493 64 G N -0.161 108.518 108.800 -0.203 0.000 2.374 64 G HA2 0.114 4.064 3.960 -0.016 0.000 0.067 64 G HA3 0.114 4.064 3.960 -0.016 0.000 0.067 64 G C -0.967 173.929 174.900 -0.008 0.000 1.023 64 G CA 0.236 45.337 45.100 0.002 0.000 1.131 64 G HN 0.211 nan 8.290 nan 0.000 0.436 65 S N -1.173 114.539 115.700 0.019 0.000 2.587 65 S HA 0.751 5.211 4.470 -0.016 0.000 0.269 65 S C -1.439 173.036 174.600 -0.207 0.000 1.154 65 S CA -0.088 57.986 58.200 -0.210 0.000 0.824 65 S CB 1.861 64.912 63.200 -0.248 0.000 1.118 65 S HN 1.821 nan 8.310 nan 0.000 0.462 66 I N 1.833 122.181 120.570 -0.370 0.000 2.619 66 I HA 0.740 4.900 4.170 -0.016 0.000 0.292 66 I C -1.880 174.076 176.117 -0.268 0.000 1.100 66 I CA -0.527 60.630 61.300 -0.239 0.000 1.043 66 I CB 1.887 39.775 38.000 -0.188 0.000 1.239 66 I HN 1.115 nan 8.210 nan 0.000 0.420 67 N N 3.316 121.957 118.700 -0.098 0.000 2.591 67 N HA 0.455 5.185 4.740 -0.016 0.000 0.263 67 N C -1.746 173.789 175.510 0.041 0.000 1.308 67 N CA -0.640 52.405 53.050 -0.008 0.000 0.837 67 N CB 2.230 40.793 38.487 0.126 0.000 1.548 67 N HN 0.266 nan 8.380 nan 0.000 0.493 68 S N 1.420 117.158 115.700 0.063 0.000 2.512 68 S HA 0.218 4.678 4.470 -0.016 0.000 0.161 68 S C 0.413 175.054 174.600 0.069 0.000 1.383 68 S CA -0.599 57.640 58.200 0.065 0.000 1.248 68 S CB -0.284 62.956 63.200 0.065 0.000 1.488 68 S HN 0.585 nan 8.310 nan 0.000 0.382 69 M N 1.233 120.880 119.600 0.078 0.000 2.149 69 M HA 0.115 4.585 4.480 -0.016 0.000 0.261 69 M C 1.896 178.227 176.300 0.052 0.000 1.064 69 M CA 1.818 57.161 55.300 0.072 0.000 1.102 69 M CB -1.703 30.942 32.600 0.074 0.000 1.369 69 M HN 0.956 nan 8.290 nan 0.000 0.408 70 G N 0.547 109.375 108.800 0.047 0.000 2.149 70 G HA2 -0.235 3.715 3.960 -0.016 0.000 0.235 70 G HA3 -0.235 3.715 3.960 -0.016 0.000 0.235 70 G C 0.334 175.255 174.900 0.034 0.000 1.018 70 G CA 0.133 45.255 45.100 0.037 0.000 0.728 70 G HN 0.511 nan 8.290 nan 0.000 0.508 71 L N -1.621 119.624 121.223 0.036 0.000 3.601 71 L HA -0.122 4.209 4.340 -0.016 0.000 0.469 71 L C -1.408 175.484 176.870 0.036 0.000 1.294 71 L CA 0.529 55.389 54.840 0.034 0.000 0.829 71 L CB -1.122 40.957 42.059 0.034 0.000 1.628 71 L HN 0.413 nan 8.230 nan 0.000 0.868 72 P HA 0.221 nan 4.420 nan 0.000 0.276 72 P C -0.717 176.608 177.300 0.041 0.000 1.230 72 P CA 0.141 63.259 63.100 0.029 0.000 0.776 72 P CB 1.302 33.014 31.700 0.019 0.000 0.888 73 N N 1.085 119.819 118.700 0.057 0.000 2.961 73 N HA 0.195 4.925 4.740 -0.016 0.000 0.245 73 N C -0.250 175.306 175.510 0.076 0.000 1.404 73 N CA -0.921 52.207 53.050 0.130 0.000 0.880 73 N CB 0.279 38.878 38.487 0.187 0.000 1.461 73 N HN 0.051 nan 8.380 nan 0.000 0.510 74 L N 0.339 121.575 121.223 0.022 0.000 2.612 74 L HA 0.428 4.759 4.340 -0.016 0.000 0.230 74 L C 0.786 177.554 176.870 -0.170 0.000 1.140 74 L CA 0.481 55.127 54.840 -0.325 0.000 0.896 74 L CB -1.135 40.279 42.059 -1.075 0.000 1.065 74 L HN 0.994 nan 8.230 nan 0.000 0.447 75 G N -0.867 108.007 108.800 0.123 0.000 2.719 75 G HA2 -0.285 3.665 3.960 -0.016 0.000 0.686 75 G HA3 -0.285 3.665 3.960 -0.016 0.000 0.686 75 G C -0.079 175.038 174.900 0.362 0.000 1.201 75 G CA -0.262 44.965 45.100 0.212 0.000 0.768 75 G HN 0.013 nan 8.290 nan 0.000 0.629 76 F N 1.074 121.197 119.950 0.288 0.000 2.065 76 F HA -0.130 4.387 4.527 -0.016 0.000 0.298 76 F C 2.339 178.345 175.800 0.343 0.000 1.112 76 F CA 2.756 60.981 58.000 0.375 0.000 1.212 76 F CB 0.000 39.146 39.000 0.242 0.000 0.975 76 F HN 0.532 nan 8.300 nan 0.000 0.476 77 D N -0.946 119.617 120.400 0.273 0.000 2.149 77 D HA -0.261 4.369 4.640 -0.016 0.000 0.198 77 D C 1.987 178.309 176.300 0.038 0.000 0.990 77 D CA 1.652 55.726 54.000 0.123 0.000 0.839 77 D CB -0.786 40.119 40.800 0.175 0.000 0.948 77 D HN 0.479 nan 8.370 nan 0.000 0.460 78 Y N 0.608 120.834 120.300 -0.122 0.000 2.114 78 Y HA -0.325 4.215 4.550 -0.016 0.000 0.284 78 Y C 2.127 177.856 175.900 -0.285 0.000 1.143 78 Y CA 1.660 59.605 58.100 -0.259 0.000 1.135 78 Y CB -0.595 37.585 38.460 -0.467 0.000 0.980 78 Y HN -0.068 nan 8.280 nan 0.000 0.499 79 Y N -0.634 119.689 120.300 0.039 0.000 2.181 79 Y HA -0.215 4.326 4.550 -0.016 0.000 0.288 79 Y C 2.322 178.177 175.900 -0.075 0.000 1.146 79 Y CA 1.388 59.391 58.100 -0.162 0.000 1.164 79 Y CB -1.057 37.123 38.460 -0.466 0.000 0.982 79 Y HN 0.271 nan 8.280 nan 0.000 0.515 80 L N 0.369 121.640 121.223 0.080 0.000 2.017 80 L HA -0.201 4.129 4.340 -0.016 0.000 0.208 80 L C 1.729 178.595 176.870 -0.007 0.000 1.073 80 L CA 1.969 56.819 54.840 0.016 0.000 0.745 80 L CB -0.865 40.962 42.059 -0.387 0.000 0.894 80 L HN 0.069 nan 8.230 nan 0.000 0.432 81 D N -1.496 118.879 120.400 -0.042 0.000 2.123 81 D HA -0.268 4.362 4.640 -0.016 0.000 0.196 81 D C 1.987 178.263 176.300 -0.039 0.000 0.992 81 D CA 1.761 55.738 54.000 -0.039 0.000 0.833 81 D CB -0.362 40.404 40.800 -0.057 0.000 0.954 81 D HN 0.519 nan 8.370 nan 0.000 0.455 82 Y N 1.867 122.055 120.300 -0.186 0.000 2.089 82 Y HA -0.255 4.285 4.550 -0.016 0.000 0.282 82 Y C 2.305 178.197 175.900 -0.014 0.000 1.139 82 Y CA 2.036 60.043 58.100 -0.155 0.000 1.123 82 Y CB -0.616 37.694 38.460 -0.250 0.000 0.980 82 Y HN -0.061 nan 8.280 nan 0.000 0.493 83 V N -0.816 119.052 119.914 -0.078 0.000 2.490 83 V HA -0.260 3.851 4.120 -0.016 0.000 0.250 83 V C 2.209 178.305 176.094 0.003 0.000 1.061 83 V CA 2.021 64.290 62.300 -0.053 0.000 1.064 83 V CB -1.177 30.776 31.823 0.217 0.000 0.670 83 V HN 0.513 nan 8.190 nan 0.000 0.461 84 L N -0.568 120.668 121.223 0.022 0.000 2.027 84 L HA -0.093 4.237 4.340 -0.016 0.000 0.206 84 L C 2.800 179.657 176.870 -0.022 0.000 1.074 84 L CA 1.802 56.670 54.840 0.047 0.000 0.745 84 L CB -0.498 41.586 42.059 0.042 0.000 0.898 84 L HN 0.281 nan 8.230 nan 0.000 0.433 85 K N -0.282 120.070 120.400 -0.080 0.000 2.155 85 K HA -0.089 4.222 4.320 -0.016 0.000 0.203 85 K C 1.790 178.317 176.600 -0.121 0.000 1.052 85 K CA 0.777 57.012 56.287 -0.086 0.000 0.948 85 K CB -0.557 31.892 32.500 -0.085 0.000 0.728 85 K HN 0.207 nan 8.250 nan 0.000 0.448 86 N N 0.729 119.293 118.700 -0.228 0.000 2.216 86 N HA -0.168 4.562 4.740 -0.016 0.000 0.183 86 N C 1.764 177.219 175.510 -0.092 0.000 1.017 86 N CA 0.847 53.763 53.050 -0.223 0.000 0.861 86 N CB 0.172 38.384 38.487 -0.459 0.000 0.986 86 N HN 0.330 nan 8.380 nan 0.000 0.428 87 Q N 0.961 120.727 119.800 -0.058 0.000 2.152 87 Q HA -0.146 4.184 4.340 -0.016 0.000 0.206 87 Q C 1.571 177.557 176.000 -0.024 0.000 0.985 87 Q CA 1.490 57.282 55.803 -0.018 0.000 0.863 87 Q CB 0.115 28.865 28.738 0.020 0.000 0.904 87 Q HN 0.293 nan 8.270 nan 0.000 0.422 88 K N 0.017 120.401 120.400 -0.026 0.000 2.211 88 K HA -0.145 4.165 4.320 -0.016 0.000 0.203 88 K C 1.567 178.155 176.600 -0.019 0.000 1.050 88 K CA 1.448 57.723 56.287 -0.021 0.000 0.945 88 K CB 0.079 32.568 32.500 -0.019 0.000 0.732 88 K HN 0.440 nan 8.250 nan 0.000 0.451 89 E N 0.614 120.801 120.200 -0.021 0.000 2.442 89 E HA 0.004 4.345 4.350 -0.016 0.000 0.195 89 E C -0.231 176.366 176.600 -0.006 0.000 1.030 89 E CA -0.160 56.233 56.400 -0.011 0.000 0.869 89 E CB -0.129 29.566 29.700 -0.008 0.000 0.857 89 E HN 0.154 nan 8.360 nan 0.000 0.505 90 N N 0.847 119.542 118.700 -0.008 0.000 2.686 90 N HA -0.218 4.513 4.740 -0.016 0.000 0.261 90 N C -0.123 175.392 175.510 0.007 0.000 1.001 90 N CA 0.904 53.951 53.050 -0.005 0.000 0.764 90 N CB -0.916 37.563 38.487 -0.014 0.000 0.898 90 N HN 0.387 nan 8.380 nan 0.000 0.544 91 A N -0.055 122.778 122.820 0.022 0.000 2.460 91 A HA 0.144 4.454 4.320 -0.016 0.000 0.258 91 A C 0.775 178.392 177.584 0.056 0.000 1.300 91 A CA 0.240 52.298 52.037 0.035 0.000 0.913 91 A CB 0.312 19.335 19.000 0.039 0.000 1.031 91 A HN 0.558 nan 8.150 nan 0.000 0.512 92 Q N -1.082 118.752 119.800 0.057 0.000 2.472 92 Q HA 0.419 4.749 4.340 -0.016 0.000 0.281 92 Q C -1.194 174.836 176.000 0.050 0.000 0.997 92 Q CA -0.757 55.095 55.803 0.081 0.000 0.828 92 Q CB 0.753 29.586 28.738 0.158 0.000 1.443 92 Q HN 0.203 nan 8.270 nan 0.000 0.390 93 E N 1.004 121.234 120.200 0.051 0.000 2.129 93 E HA 0.479 4.819 4.350 -0.016 0.000 0.283 93 E C -0.350 176.238 176.600 -0.020 0.000 1.080 93 E CA 0.571 56.969 56.400 -0.003 0.000 0.867 93 E CB 0.173 29.877 29.700 0.006 0.000 1.056 93 E HN 0.923 nan 8.360 nan 0.000 0.404 94 G N 4.850 113.569 108.800 -0.135 0.000 2.784 94 G HA2 -0.146 3.804 3.960 -0.016 0.000 0.686 94 G HA3 -0.146 3.804 3.960 -0.016 0.000 0.686 94 G C -2.843 172.080 174.900 0.038 0.000 1.156 94 G CA -0.702 44.247 45.100 -0.252 0.000 0.757 94 G HN 0.486 nan 8.290 nan 0.000 0.642 95 P HA 0.491 nan 4.420 nan 0.000 0.274 95 P C 0.416 177.807 177.300 0.152 0.000 1.237 95 P CA -0.351 62.770 63.100 0.036 0.000 0.793 95 P CB 0.948 32.587 31.700 -0.101 0.000 0.977 96 I N 0.672 121.289 120.570 0.078 0.000 2.764 96 I HA 0.199 4.360 4.170 -0.016 0.000 0.294 96 I C 0.476 176.759 176.117 0.277 0.000 1.045 96 I CA -0.422 60.919 61.300 0.069 0.000 1.340 96 I CB 0.126 38.124 38.000 -0.003 0.000 1.436 96 I HN 0.153 nan 8.210 nan 0.000 0.567 97 F N 3.866 123.866 119.950 0.083 0.000 2.421 97 F HA 0.379 4.895 4.527 -0.017 0.000 0.337 97 F C -0.268 175.685 175.800 0.256 0.000 1.105 97 F CA -0.533 57.612 58.000 0.243 0.000 1.049 97 F CB 1.122 40.211 39.000 0.148 0.000 1.139 97 F HN 0.127 nan 8.300 nan 0.000 0.479 98 F N 2.661 122.801 119.950 0.317 0.000 2.403 98 F HA 0.440 4.957 4.527 -0.017 0.000 0.355 98 F C -0.066 175.803 175.800 0.116 0.000 1.119 98 F CA -0.761 57.301 58.000 0.103 0.000 1.007 98 F CB 1.093 39.991 39.000 -0.170 0.000 1.194 98 F HN 0.301 nan 8.300 nan 0.000 0.443 99 S N 7.239 123.084 115.700 0.242 0.000 2.525 99 S HA 0.774 5.235 4.470 -0.016 0.000 0.278 99 S C -0.494 174.253 174.600 0.246 0.000 1.234 99 S CA -0.595 57.735 58.200 0.217 0.000 1.058 99 S CB 0.265 63.513 63.200 0.079 0.000 0.983 99 S HN 0.602 nan 8.310 nan 0.000 0.495 100 I N 1.466 122.173 120.570 0.228 0.000 2.608 100 I HA 0.888 5.048 4.170 -0.016 0.000 0.295 100 I C -0.591 175.581 176.117 0.091 0.000 1.049 100 I CA -1.167 60.259 61.300 0.209 0.000 1.063 100 I CB 2.081 40.207 38.000 0.211 0.000 1.248 100 I HN 0.631 nan 8.210 nan 0.000 0.424 101 A N 4.436 127.302 122.820 0.077 0.000 3.266 101 A HA 0.683 4.993 4.320 -0.016 0.000 0.310 101 A C 0.261 177.863 177.584 0.030 0.000 1.066 101 A CA -0.293 51.766 52.037 0.036 0.000 0.839 101 A CB 0.022 19.040 19.000 0.030 0.000 1.192 101 A HN 1.072 nan 8.150 nan 0.000 0.496 102 G N 0.668 109.475 108.800 0.013 0.000 2.484 102 G HA2 0.361 4.312 3.960 -0.016 0.000 0.235 102 G HA3 0.361 4.312 3.960 -0.016 0.000 0.235 102 G C 0.836 175.735 174.900 -0.002 0.000 1.282 102 G CA -0.375 44.725 45.100 0.001 0.000 0.857 102 G HN 0.446 nan 8.290 nan 0.000 0.571 103 M N 0.862 120.463 119.600 0.002 0.000 2.630 103 M HA 0.065 4.535 4.480 -0.016 0.000 0.254 103 M C 1.071 177.367 176.300 -0.008 0.000 1.092 103 M CA 0.568 55.868 55.300 0.001 0.000 1.087 103 M CB -1.627 30.976 32.600 0.005 0.000 1.453 103 M HN 0.686 nan 8.290 nan 0.000 0.509 104 S N -2.654 113.036 115.700 -0.015 0.000 2.611 104 S HA 0.701 5.161 4.470 -0.016 0.000 0.268 104 S C 0.529 175.113 174.600 -0.028 0.000 1.156 104 S CA -0.406 57.783 58.200 -0.019 0.000 0.817 104 S CB 1.206 64.396 63.200 -0.018 0.000 1.122 104 S HN 0.075 nan 8.310 nan 0.000 0.466 105 A N 0.935 123.739 122.820 -0.026 0.000 1.933 105 A HA 0.284 4.594 4.320 -0.016 0.000 0.218 105 A C 2.279 179.841 177.584 -0.037 0.000 1.175 105 A CA 2.063 54.081 52.037 -0.031 0.000 0.628 105 A CB -1.579 17.409 19.000 -0.020 0.000 0.814 105 A HN 1.598 nan 8.150 nan 0.000 0.444 106 A N -0.478 122.322 122.820 -0.035 0.000 1.902 106 A HA -0.167 4.144 4.320 -0.016 0.000 0.217 106 A C 2.011 179.557 177.584 -0.063 0.000 1.181 106 A CA 1.775 53.785 52.037 -0.044 0.000 0.623 106 A CB -0.488 18.489 19.000 -0.038 0.000 0.818 106 A HN 0.651 nan 8.150 nan 0.000 0.443 107 E N -0.208 119.957 120.200 -0.058 0.000 2.106 107 E HA -0.183 4.157 4.350 -0.016 0.000 0.192 107 E C 1.763 178.302 176.600 -0.101 0.000 0.984 107 E CA 1.092 57.447 56.400 -0.075 0.000 0.806 107 E CB -0.082 29.591 29.700 -0.046 0.000 0.750 107 E HN 0.560 nan 8.360 nan 0.000 0.458 108 N N 0.652 119.303 118.700 -0.082 0.000 2.142 108 N HA -0.133 4.597 4.740 -0.016 0.000 0.186 108 N C 1.811 177.255 175.510 -0.109 0.000 1.023 108 N CA 0.854 53.845 53.050 -0.098 0.000 0.852 108 N CB -0.114 38.320 38.487 -0.089 0.000 0.998 108 N HN 0.226 nan 8.380 nan 0.000 0.424 109 I N 1.493 122.021 120.570 -0.070 0.000 2.226 109 I HA -0.162 3.998 4.170 -0.016 0.000 0.245 109 I C 2.324 178.381 176.117 -0.100 0.000 1.100 109 I CA 0.633 61.926 61.300 -0.011 0.000 1.374 109 I CB -1.433 36.565 38.000 -0.003 0.000 1.057 109 I HN 0.001 nan 8.210 nan 0.000 0.413 110 A N 0.466 123.195 122.820 -0.151 0.000 1.902 110 A HA -0.203 4.108 4.320 -0.016 0.000 0.217 110 A C 2.389 179.793 177.584 -0.300 0.000 1.181 110 A CA 1.595 53.508 52.037 -0.206 0.000 0.623 110 A CB -0.500 18.392 19.000 -0.181 0.000 0.818 110 A HN 0.346 nan 8.150 nan 0.000 0.443 111 M N -0.841 118.534 119.600 -0.375 0.000 2.175 111 M HA -0.031 4.439 4.480 -0.016 0.000 0.264 111 M C 2.076 178.168 176.300 -0.348 0.000 1.063 111 M CA 1.133 56.032 55.300 -0.669 0.000 1.119 111 M CB -0.418 31.828 32.600 -0.590 0.000 1.377 111 M HN 0.362 nan 8.290 nan 0.000 0.415 112 L N -0.031 121.091 121.223 -0.168 0.000 2.131 112 L HA -0.216 4.114 4.340 -0.016 0.000 0.210 112 L C 2.374 179.411 176.870 0.279 0.000 1.092 112 L CA 1.276 56.093 54.840 -0.039 0.000 0.759 112 L CB -0.504 41.461 42.059 -0.157 0.000 0.903 112 L HN 0.278 nan 8.230 nan 0.000 0.435 113 K N 0.049 120.500 120.400 0.085 0.000 2.103 113 K HA -0.138 4.172 4.320 -0.016 0.000 0.204 113 K C 2.088 178.706 176.600 0.030 0.000 1.052 113 K CA 1.027 57.304 56.287 -0.017 0.000 0.945 113 K CB -0.013 32.298 32.500 -0.313 0.000 0.722 113 K HN 0.276 nan 8.250 nan 0.000 0.443 114 K N 0.801 121.187 120.400 -0.023 0.000 2.097 114 K HA -0.053 4.258 4.320 -0.016 0.000 0.205 114 K C 2.083 178.788 176.600 0.176 0.000 1.050 114 K CA 1.063 57.383 56.287 0.055 0.000 0.938 114 K CB -0.076 32.430 32.500 0.009 0.000 0.718 114 K HN 0.102 nan 8.250 nan 0.000 0.442 115 I N 0.925 121.630 120.570 0.225 0.000 2.252 115 I HA -0.267 3.894 4.170 -0.016 0.000 0.245 115 I C 2.658 178.929 176.117 0.257 0.000 1.102 115 I CA 1.022 62.467 61.300 0.241 0.000 1.385 115 I CB -0.144 38.008 38.000 0.255 0.000 1.064 115 I HN 0.158 nan 8.210 nan 0.000 0.414 116 Q N 1.450 121.428 119.800 0.296 0.000 2.084 116 Q HA -0.231 4.099 4.340 -0.016 0.000 0.202 116 Q C 1.904 177.945 176.000 0.068 0.000 0.978 116 Q CA 1.833 57.707 55.803 0.117 0.000 0.844 116 Q CB -0.091 28.793 28.738 0.243 0.000 0.898 116 Q HN 0.483 nan 8.270 nan 0.000 0.426 117 E N 0.114 120.364 120.200 0.084 0.000 2.152 117 E HA -0.039 4.301 4.350 -0.016 0.000 0.192 117 E C 0.850 177.484 176.600 0.058 0.000 0.983 117 E CA 0.569 56.999 56.400 0.051 0.000 0.818 117 E CB -0.064 29.657 29.700 0.035 0.000 0.758 117 E HN 0.423 nan 8.360 nan 0.000 0.467 118 S N 0.906 116.660 115.700 0.090 0.000 2.617 118 S HA -0.015 4.446 4.470 -0.016 0.000 0.255 118 S C 0.622 175.276 174.600 0.090 0.000 1.318 118 S CA -0.404 57.852 58.200 0.095 0.000 0.978 118 S CB 0.589 63.861 63.200 0.121 0.000 0.961 118 S HN -0.042 nan 8.310 nan 0.000 0.582 119 D N -0.362 120.092 120.400 0.091 0.000 2.328 119 D HA 0.151 4.781 4.640 -0.016 0.000 0.221 119 D C -0.079 176.280 176.300 0.097 0.000 1.072 119 D CA -0.023 54.015 54.000 0.064 0.000 0.850 119 D CB -0.400 40.423 40.800 0.039 0.000 0.922 119 D HN 0.496 nan 8.370 nan 0.000 0.516 120 F N 2.769 122.712 119.950 -0.012 0.000 2.593 120 F HA -0.091 4.427 4.527 -0.016 0.000 0.393 120 F C 1.430 177.215 175.800 -0.025 0.000 1.037 120 F CA -0.242 57.754 58.000 -0.007 0.000 1.195 120 F CB 0.599 39.600 39.000 0.002 0.000 1.034 120 F HN -0.210 nan 8.300 nan 0.000 0.552 121 S N 3.265 118.635 115.700 -0.551 0.000 2.578 121 S HA 0.395 4.856 4.470 -0.016 0.000 0.231 121 S C 0.854 174.993 174.600 -0.769 0.000 0.994 121 S CA -0.074 57.816 58.200 -0.515 0.000 0.956 121 S CB -0.354 62.683 63.200 -0.272 0.000 0.870 121 S HN 0.788 nan 8.310 nan 0.000 0.494 122 G N 1.422 109.231 108.800 -1.652 0.000 2.509 122 G HA2 0.640 4.591 3.960 -0.016 0.000 0.269 122 G HA3 0.640 4.591 3.960 -0.016 0.000 0.269 122 G C -0.405 174.083 174.900 -0.687 0.000 1.416 122 G CA -1.015 43.396 45.100 -1.147 0.000 1.052 122 G HN 0.417 nan 8.290 nan 0.000 0.542 123 I N -0.185 120.248 120.570 -0.229 0.000 2.460 123 I HA 0.321 4.481 4.170 -0.016 0.000 0.298 123 I C -0.163 176.150 176.117 0.328 0.000 0.989 123 I CA -0.388 60.866 61.300 -0.077 0.000 1.173 123 I CB 2.206 39.861 38.000 -0.575 0.000 1.338 123 I HN 0.207 nan 8.210 nan 0.000 0.456 124 T N 4.509 119.293 114.554 0.382 0.000 2.823 124 T HA 0.310 4.651 4.350 -0.016 0.000 0.279 124 T C -0.565 174.297 174.700 0.271 0.000 0.998 124 T CA -0.591 61.739 62.100 0.383 0.000 0.994 124 T CB 1.517 70.581 68.868 0.326 0.000 0.960 124 T HN 0.554 nan 8.240 nan 0.000 0.448 125 E N 2.522 122.893 120.200 0.286 0.000 2.191 125 E HA 0.442 4.782 4.350 -0.016 0.000 0.263 125 E C -1.353 175.302 176.600 0.092 0.000 0.881 125 E CA -0.858 55.669 56.400 0.212 0.000 0.757 125 E CB 0.908 30.838 29.700 0.383 0.000 1.147 125 E HN 0.323 nan 8.360 nan 0.000 0.414 126 L N 5.378 126.585 121.223 -0.027 0.000 2.260 126 L HA 0.359 4.689 4.340 -0.016 0.000 0.289 126 L C -0.750 176.107 176.870 -0.022 0.000 1.057 126 L CA -0.328 54.475 54.840 -0.062 0.000 0.811 126 L CB 0.791 42.751 42.059 -0.165 0.000 1.184 126 L HN 0.449 nan 8.230 nan 0.000 0.429 127 N N 5.448 124.150 118.700 0.004 0.000 2.439 127 N HA 0.158 4.888 4.740 -0.016 0.000 0.243 127 N C -0.155 175.346 175.510 -0.016 0.000 1.088 127 N CA -0.012 53.043 53.050 0.009 0.000 0.940 127 N CB 0.309 38.810 38.487 0.024 0.000 1.180 127 N HN 0.763 nan 8.380 nan 0.000 0.505 128 L N 1.982 123.191 121.223 -0.024 0.000 2.791 128 L HA 0.190 4.521 4.340 -0.016 0.000 0.239 128 L C 0.540 177.368 176.870 -0.070 0.000 1.203 128 L CA -0.081 54.736 54.840 -0.037 0.000 1.002 128 L CB -0.200 41.847 42.059 -0.020 0.000 1.295 128 L HN 0.532 nan 8.230 nan 0.000 0.504 129 S N -2.695 112.963 115.700 -0.070 0.000 3.093 129 S HA 0.045 4.505 4.470 -0.016 0.000 0.251 129 S C -0.005 174.551 174.600 -0.072 0.000 0.905 129 S CA -0.629 57.500 58.200 -0.119 0.000 1.124 129 S CB -0.473 62.633 63.200 -0.157 0.000 1.124 129 S HN 0.264 nan 8.310 nan 0.000 0.574 130 C N 5.284 124.562 119.300 -0.036 0.000 2.657 130 C HA 0.448 4.898 4.460 -0.016 0.000 0.404 130 C C -1.148 173.838 174.990 -0.007 0.000 1.369 130 C CA -1.002 58.011 59.018 -0.009 0.000 1.665 130 C CB 0.212 27.954 27.740 0.004 0.000 2.453 130 C HN 0.545 nan 8.230 nan 0.000 0.599 131 P HA 0.149 nan 4.420 nan 0.000 0.266 131 P C -0.039 177.287 177.300 0.043 0.000 1.381 131 P CA 0.494 63.612 63.100 0.029 0.000 0.940 131 P CB 0.037 31.766 31.700 0.048 0.000 1.435 132 N N 0.001 118.723 118.700 0.038 0.000 2.338 132 N HA 0.131 4.861 4.740 -0.016 0.000 0.251 132 N C -0.490 175.040 175.510 0.033 0.000 1.199 132 N CA -0.028 53.048 53.050 0.044 0.000 0.879 132 N CB 1.537 40.054 38.487 0.051 0.000 1.159 132 N HN -0.011 nan 8.380 nan 0.000 0.514 133 V N 2.626 122.554 119.914 0.023 0.000 2.334 133 V HA 0.322 4.432 4.120 -0.016 0.000 0.281 133 V C -2.177 173.922 176.094 0.009 0.000 1.016 133 V CA -1.836 60.474 62.300 0.017 0.000 0.832 133 V CB 1.702 33.533 31.823 0.013 0.000 0.999 133 V HN -0.078 nan 8.190 nan 0.000 0.439 134 P HA 0.151 nan 4.420 nan 0.000 0.261 134 P C 0.985 178.280 177.300 -0.008 0.000 1.183 134 P CA 1.287 64.384 63.100 -0.004 0.000 0.761 134 P CB 0.475 32.173 31.700 -0.002 0.000 0.785 135 G N 1.755 110.546 108.800 -0.015 0.000 2.153 135 G HA2 -0.207 3.744 3.960 -0.016 0.000 0.252 135 G HA3 -0.207 3.744 3.960 -0.016 0.000 0.252 135 G C -0.147 174.747 174.900 -0.009 0.000 0.994 135 G CA -0.268 44.823 45.100 -0.015 0.000 0.698 135 G HN 0.542 nan 8.290 nan 0.000 0.521 136 E N 0.783 120.980 120.200 -0.005 0.000 2.373 136 E HA 0.306 4.647 4.350 -0.016 0.000 0.251 136 E C -1.961 174.640 176.600 0.002 0.000 0.923 136 E CA -1.323 55.076 56.400 -0.002 0.000 0.798 136 E CB 2.188 31.888 29.700 -0.000 0.000 1.303 136 E HN 0.381 nan 8.360 nan 0.000 0.412 137 P HA 0.085 nan 4.420 nan 0.000 0.275 137 P C -0.496 176.811 177.300 0.011 0.000 1.270 137 P CA -0.366 62.746 63.100 0.021 0.000 0.791 137 P CB 0.971 32.686 31.700 0.026 0.000 1.089 138 Q N 0.133 119.945 119.800 0.019 0.000 2.322 138 Q HA 0.137 4.467 4.340 -0.016 0.000 0.256 138 Q C 0.945 176.907 176.000 -0.063 0.000 0.960 138 Q CA -0.557 55.203 55.803 -0.073 0.000 0.934 138 Q CB 1.276 29.869 28.738 -0.241 0.000 1.200 138 Q HN 0.276 nan 8.270 nan 0.000 0.435 139 L N 3.598 124.788 121.223 -0.054 0.000 2.013 139 L HA -0.218 4.113 4.340 -0.016 0.000 0.212 139 L C 1.912 178.782 176.870 -0.001 0.000 1.073 139 L CA 2.425 57.252 54.840 -0.021 0.000 0.753 139 L CB -0.550 41.499 42.059 -0.017 0.000 0.890 139 L HN 0.831 nan 8.230 nan 0.000 0.432 140 A N -2.212 120.587 122.820 -0.034 0.000 2.225 140 A HA -0.190 4.121 4.320 -0.016 0.000 0.215 140 A C 1.526 179.226 177.584 0.193 0.000 1.164 140 A CA 1.118 53.203 52.037 0.080 0.000 0.710 140 A CB -0.863 18.162 19.000 0.043 0.000 0.780 140 A HN 0.589 nan 8.150 nan 0.000 0.473 141 Y N -0.774 119.531 120.300 0.008 0.000 2.462 141 Y HA 0.160 4.698 4.550 -0.019 0.000 0.261 141 Y C 0.488 176.108 175.900 -0.466 0.000 1.146 141 Y CA -0.773 57.226 58.100 -0.170 0.000 1.283 141 Y CB 0.335 38.732 38.460 -0.105 0.000 1.090 141 Y HN 0.275 nan 8.280 nan 0.000 0.526 142 D N -0.017 120.306 120.400 -0.129 0.000 2.479 142 D HA 0.082 4.712 4.640 -0.016 0.000 0.247 142 D C 0.629 176.900 176.300 -0.048 0.000 1.119 142 D CA -0.289 53.615 54.000 -0.161 0.000 0.922 142 D CB -0.161 40.615 40.800 -0.040 0.000 1.014 142 D HN -0.077 nan 8.370 nan 0.000 0.510 143 F N 1.378 121.365 119.950 0.063 0.000 2.147 143 F HA -0.152 4.377 4.527 0.002 0.000 0.301 143 F C 2.315 178.150 175.800 0.059 0.000 1.084 143 F CA 0.953 58.984 58.000 0.053 0.000 1.268 143 F CB -0.597 38.411 39.000 0.013 0.000 1.009 143 F HN 0.423 nan 8.300 nan 0.000 0.486 144 E N 0.217 120.542 120.200 0.208 0.000 2.028 144 E HA -0.153 4.187 4.350 -0.016 0.000 0.191 144 E C 2.398 179.066 176.600 0.112 0.000 0.988 144 E CA 1.016 57.501 56.400 0.142 0.000 0.799 144 E CB -0.217 29.541 29.700 0.097 0.000 0.755 144 E HN 0.266 nan 8.360 nan 0.000 0.447 145 A N 0.283 123.153 122.820 0.082 0.000 1.933 145 A HA -0.166 4.144 4.320 -0.016 0.000 0.218 145 A C 2.366 179.992 177.584 0.070 0.000 1.175 145 A CA 2.013 54.085 52.037 0.060 0.000 0.628 145 A CB -0.926 18.094 19.000 0.034 0.000 0.814 145 A HN 0.337 nan 8.150 nan 0.000 0.444 146 T N -0.562 114.054 114.554 0.103 0.000 2.708 146 T HA -0.159 4.181 4.350 -0.016 0.000 0.266 146 T C 1.886 176.657 174.700 0.118 0.000 1.037 146 T CA 1.611 63.777 62.100 0.109 0.000 1.146 146 T CB -0.221 68.753 68.868 0.176 0.000 0.865 146 T HN 0.748 nan 8.240 nan 0.000 0.435 147 E N 1.005 121.311 120.200 0.176 0.000 2.077 147 E HA -0.185 4.155 4.350 -0.016 0.000 0.193 147 E C 2.239 178.952 176.600 0.187 0.000 0.989 147 E CA 1.194 57.737 56.400 0.238 0.000 0.800 147 E CB -0.077 29.761 29.700 0.230 0.000 0.746 147 E HN 0.393 nan 8.360 nan 0.000 0.452 148 K N 0.160 120.635 120.400 0.125 0.000 2.063 148 K HA -0.195 4.116 4.320 -0.016 0.000 0.208 148 K C 2.261 178.890 176.600 0.049 0.000 1.048 148 K CA 1.314 57.656 56.287 0.091 0.000 0.928 148 K CB -0.181 32.360 32.500 0.069 0.000 0.713 148 K HN 0.182 nan 8.250 nan 0.000 0.442 149 L N 1.432 122.663 121.223 0.014 0.000 2.027 149 L HA -0.108 4.223 4.340 -0.016 0.000 0.206 149 L C 1.915 178.707 176.870 -0.131 0.000 1.074 149 L CA 1.537 56.351 54.840 -0.044 0.000 0.745 149 L CB -0.447 41.580 42.059 -0.053 0.000 0.898 149 L HN 0.223 nan 8.230 nan 0.000 0.433 150 L N -0.637 120.474 121.223 -0.186 0.000 2.083 150 L HA -0.231 4.100 4.340 -0.016 0.000 0.209 150 L C 2.606 179.209 176.870 -0.444 0.000 1.083 150 L CA 1.404 55.969 54.840 -0.457 0.000 0.752 150 L CB -0.644 41.001 42.059 -0.691 0.000 0.899 150 L HN 0.294 nan 8.230 nan 0.000 0.433 151 K N -0.028 120.314 120.400 -0.097 0.000 2.057 151 K HA -0.243 4.068 4.320 -0.016 0.000 0.207 151 K C 2.046 178.692 176.600 0.077 0.000 1.049 151 K CA 1.623 58.016 56.287 0.176 0.000 0.931 151 K CB -0.074 32.587 32.500 0.269 0.000 0.714 151 K HN 0.338 nan 8.250 nan 0.000 0.440 152 E N 0.803 121.010 120.200 0.011 0.000 2.107 152 E HA -0.137 4.203 4.350 -0.016 0.000 0.191 152 E C 1.916 178.479 176.600 -0.062 0.000 0.982 152 E CA 0.728 57.153 56.400 0.042 0.000 0.809 152 E CB 0.193 29.934 29.700 0.067 0.000 0.756 152 E HN -0.016 nan 8.360 nan 0.000 0.459 153 V N 0.581 120.316 119.914 -0.299 0.000 2.287 153 V HA -0.242 3.869 4.120 -0.016 0.000 0.248 153 V C 1.827 177.309 176.094 -1.020 0.000 1.053 153 V CA 1.727 63.567 62.300 -0.767 0.000 1.027 153 V CB -0.562 30.737 31.823 -0.873 0.000 0.646 153 V HN 0.318 nan 8.190 nan 0.000 0.447 154 F N 0.885 120.596 119.950 -0.397 0.000 2.802 154 F HA -0.018 4.498 4.527 -0.017 0.000 0.300 154 F C 2.312 178.038 175.800 -0.125 0.000 1.168 154 F CA 1.103 58.960 58.000 -0.239 0.000 1.433 154 F CB -1.037 37.899 39.000 -0.107 0.000 1.115 154 F HN 0.295 nan 8.300 nan 0.000 0.582 155 T N -3.270 111.287 114.554 0.006 0.000 3.113 155 T HA -0.053 4.288 4.350 -0.016 0.000 0.256 155 T C 1.175 175.985 174.700 0.182 0.000 1.131 155 T CA 0.864 63.041 62.100 0.129 0.000 1.074 155 T CB -0.604 68.369 68.868 0.176 0.000 0.944 155 T HN 0.375 nan 8.240 nan 0.000 0.516 156 F N -1.900 118.099 119.950 0.082 0.000 2.839 156 F HA 0.547 5.064 4.527 -0.017 0.000 0.355 156 F C -0.080 175.770 175.800 0.083 0.000 0.904 156 F CA -1.837 56.202 58.000 0.066 0.000 1.098 156 F CB 0.158 39.185 39.000 0.044 0.000 0.982 156 F HN 0.015 nan 8.300 nan 0.000 0.600 157 F N 3.819 123.338 119.950 -0.719 0.000 2.444 157 F HA 0.408 4.926 4.527 -0.014 0.000 0.360 157 F C 1.423 177.140 175.800 -0.138 0.000 1.106 157 F CA 0.280 58.042 58.000 -0.397 0.000 1.170 157 F CB 1.304 39.881 39.000 -0.704 0.000 1.113 157 F HN 0.236 nan 8.300 nan 0.000 0.521 158 T N 1.162 115.492 114.554 -0.372 0.000 3.010 158 T HA 0.273 4.614 4.350 -0.016 0.000 0.257 158 T C 0.593 175.120 174.700 -0.288 0.000 1.020 158 T CA -0.271 61.710 62.100 -0.199 0.000 0.938 158 T CB -0.125 68.667 68.868 -0.126 0.000 1.049 158 T HN 0.378 nan 8.240 nan 0.000 0.522 159 K N 2.084 122.078 120.400 -0.676 0.000 2.107 159 K HA 0.424 4.734 4.320 -0.016 0.000 0.251 159 K C -2.793 173.754 176.600 -0.088 0.000 1.012 159 K CA -2.256 53.765 56.287 -0.443 0.000 0.920 159 K CB 0.112 32.264 32.500 -0.579 0.000 1.033 159 K HN 0.022 nan 8.250 nan 0.000 0.478 160 P HA -0.061 nan 4.420 nan 0.000 0.261 160 P C -1.257 176.188 177.300 0.241 0.000 1.183 160 P CA 0.223 63.378 63.100 0.092 0.000 0.761 160 P CB 0.340 32.047 31.700 0.011 0.000 0.785 161 L N 3.843 125.188 121.223 0.203 0.000 2.431 161 L HA 0.822 5.152 4.340 -0.016 0.000 0.266 161 L C -0.282 176.484 176.870 -0.174 0.000 0.978 161 L CA -0.164 54.737 54.840 0.103 0.000 0.822 161 L CB 2.070 44.199 42.059 0.117 0.000 1.310 161 L HN 0.490 nan 8.230 nan 0.000 0.409 162 G N 2.647 111.146 108.800 -0.502 0.000 2.569 162 G HA2 0.676 4.626 3.960 -0.016 0.000 0.300 162 G HA3 0.676 4.626 3.960 -0.016 0.000 0.300 162 G C -1.541 173.042 174.900 -0.530 0.000 1.269 162 G CA -0.310 44.080 45.100 -1.184 0.000 0.959 162 G HN 0.981 nan 8.290 nan 0.000 0.478 163 V N -1.656 118.055 119.914 -0.339 0.000 2.604 163 V HA 0.792 4.902 4.120 -0.016 0.000 0.305 163 V C -0.581 175.520 176.094 0.012 0.000 1.043 163 V CA -1.513 60.722 62.300 -0.109 0.000 0.888 163 V CB 1.659 33.440 31.823 -0.070 0.000 0.995 163 V HN 0.606 nan 8.190 nan 0.000 0.429 164 K N 4.679 125.107 120.400 0.047 0.000 2.267 164 K HA 0.625 4.936 4.320 -0.016 0.000 0.282 164 K C -0.880 175.743 176.600 0.039 0.000 1.078 164 K CA -0.229 56.106 56.287 0.081 0.000 0.903 164 K CB 0.191 32.739 32.500 0.080 0.000 1.111 164 K HN 0.865 nan 8.250 nan 0.000 0.475 165 L N 6.690 127.945 121.223 0.054 0.000 2.344 165 L HA 0.622 4.952 4.340 -0.016 0.000 0.272 165 L C -1.888 174.955 176.870 -0.045 0.000 1.035 165 L CA -2.316 52.544 54.840 0.033 0.000 0.807 165 L CB 1.698 43.845 42.059 0.147 0.000 1.237 165 L HN 0.614 nan 8.230 nan 0.000 0.442 166 P HA 0.299 nan 4.420 nan 0.000 0.278 166 P C -2.812 174.277 177.300 -0.352 0.000 1.266 166 P CA -2.041 60.885 63.100 -0.290 0.000 0.807 166 P CB 0.430 31.766 31.700 -0.606 0.000 1.094 167 P HA 0.219 nan 4.420 nan 0.000 0.278 167 P C -1.142 175.833 177.300 -0.543 0.000 1.238 167 P CA 0.160 63.082 63.100 -0.297 0.000 0.794 167 P CB 0.355 31.928 31.700 -0.212 0.000 0.955 168 Y N 0.713 120.810 120.300 -0.338 0.000 2.487 168 Y HA 0.410 4.947 4.550 -0.021 0.000 0.337 168 Y C 0.799 176.261 175.900 -0.730 0.000 1.076 168 Y CA -0.422 57.437 58.100 -0.402 0.000 1.115 168 Y CB 1.295 39.286 38.460 -0.782 0.000 1.235 168 Y HN 0.226 nan 8.280 nan 0.000 0.468 169 F N -0.866 119.153 119.950 0.116 0.000 2.781 169 F HA 0.217 4.734 4.527 -0.017 0.000 0.322 169 F C -0.074 175.743 175.800 0.029 0.000 1.108 169 F CA -0.440 57.623 58.000 0.104 0.000 1.179 169 F CB 0.850 39.897 39.000 0.078 0.000 1.072 169 F HN 0.352 nan 8.300 nan 0.000 0.545 170 D N 0.924 121.338 120.400 0.023 0.000 2.629 170 D HA 0.291 4.921 4.640 -0.016 0.000 0.250 170 D C 0.991 177.250 176.300 -0.069 0.000 1.126 170 D CA -0.190 53.734 54.000 -0.127 0.000 0.852 170 D CB 1.969 42.450 40.800 -0.531 0.000 1.335 170 D HN 0.060 nan 8.370 nan 0.000 0.518 171 L N 2.683 123.956 121.223 0.082 0.000 2.127 171 L HA -0.156 4.175 4.340 -0.016 0.000 0.211 171 L C 2.302 179.223 176.870 0.086 0.000 1.089 171 L CA 0.817 55.771 54.840 0.190 0.000 0.757 171 L CB -0.189 41.929 42.059 0.099 0.000 0.899 171 L HN 0.368 nan 8.230 nan 0.000 0.434 172 V N -0.916 118.990 119.914 -0.014 0.000 2.626 172 V HA -0.266 3.844 4.120 -0.016 0.000 0.252 172 V C 2.221 178.316 176.094 0.000 0.000 1.067 172 V CA 1.549 63.846 62.300 -0.006 0.000 1.081 172 V CB -0.818 31.007 31.823 0.005 0.000 0.686 172 V HN 0.514 nan 8.190 nan 0.000 0.468 173 H N -1.512 117.460 119.070 -0.162 0.000 2.389 173 H HA -0.114 4.432 4.556 -0.016 0.000 0.299 173 H C 2.244 177.219 175.328 -0.587 0.000 1.081 173 H CA 1.487 57.315 56.048 -0.365 0.000 1.345 173 H CB -0.037 29.609 29.762 -0.193 0.000 1.393 173 H HN 0.387 nan 8.280 nan 0.000 0.520 174 F N 1.256 121.063 119.950 -0.238 0.000 2.146 174 F HA -0.176 4.346 4.527 -0.010 0.000 0.298 174 F C 2.145 177.784 175.800 -0.268 0.000 1.096 174 F CA 1.002 58.754 58.000 -0.414 0.000 1.275 174 F CB -0.231 38.502 39.000 -0.444 0.000 1.008 174 F HN 0.127 nan 8.300 nan 0.000 0.480 175 D N 0.272 120.667 120.400 -0.010 0.000 2.117 175 D HA -0.149 4.481 4.640 -0.016 0.000 0.197 175 D C 2.519 178.760 176.300 -0.098 0.000 0.987 175 D CA 1.319 55.297 54.000 -0.036 0.000 0.829 175 D CB -0.421 40.361 40.800 -0.031 0.000 0.961 175 D HN 0.241 nan 8.370 nan 0.000 0.460 176 I N 0.544 120.985 120.570 -0.215 0.000 2.179 176 I HA -0.247 3.913 4.170 -0.016 0.000 0.242 176 I C 2.469 178.388 176.117 -0.330 0.000 1.088 176 I CA 0.782 61.879 61.300 -0.338 0.000 1.357 176 I CB -0.170 37.436 38.000 -0.656 0.000 1.051 176 I HN -0.022 nan 8.210 nan 0.000 0.409 177 M N 0.415 119.787 119.600 -0.380 0.000 2.117 177 M HA -0.144 4.326 4.480 -0.016 0.000 0.262 177 M C 2.599 178.961 176.300 0.103 0.000 1.065 177 M CA 1.919 57.142 55.300 -0.129 0.000 1.114 177 M CB -1.282 31.282 32.600 -0.060 0.000 1.361 177 M HN 0.303 nan 8.290 nan 0.000 0.408 178 A N -0.306 122.627 122.820 0.188 0.000 1.902 178 A HA -0.213 4.097 4.320 -0.016 0.000 0.217 178 A C 2.126 179.749 177.584 0.064 0.000 1.181 178 A CA 1.998 54.161 52.037 0.211 0.000 0.623 178 A CB -0.807 18.316 19.000 0.205 0.000 0.818 178 A HN 0.594 nan 8.150 nan 0.000 0.443 179 E N -0.198 120.003 120.200 0.001 0.000 2.077 179 E HA -0.179 4.162 4.350 -0.016 0.000 0.193 179 E C 1.883 178.445 176.600 -0.064 0.000 0.989 179 E CA 1.311 57.685 56.400 -0.043 0.000 0.800 179 E CB -0.218 29.447 29.700 -0.060 0.000 0.746 179 E HN 0.683 nan 8.360 nan 0.000 0.452 180 I N 0.744 121.295 120.570 -0.031 0.000 2.142 180 I HA -0.294 3.867 4.170 -0.016 0.000 0.240 180 I C 2.401 178.536 176.117 0.030 0.000 1.078 180 I CA 0.949 62.253 61.300 0.006 0.000 1.343 180 I CB -0.231 37.826 38.000 0.095 0.000 1.046 180 I HN 0.208 nan 8.210 nan 0.000 0.405 181 L N 0.319 121.608 121.223 0.110 0.000 2.093 181 L HA -0.169 4.161 4.340 -0.016 0.000 0.208 181 L C 2.102 178.996 176.870 0.040 0.000 1.085 181 L CA 0.985 55.933 54.840 0.181 0.000 0.755 181 L CB -0.806 41.325 42.059 0.121 0.000 0.904 181 L HN 0.301 nan 8.230 nan 0.000 0.435 182 N N 0.718 119.394 118.700 -0.040 0.000 2.443 182 N HA -0.203 4.528 4.740 -0.016 0.000 0.184 182 N C 1.762 177.153 175.510 -0.198 0.000 1.037 182 N CA 1.051 54.049 53.050 -0.087 0.000 0.896 182 N CB -0.138 38.309 38.487 -0.065 0.000 0.959 182 N HN 0.620 nan 8.380 nan 0.000 0.442 183 Q N -0.963 118.609 119.800 -0.379 0.000 2.444 183 Q HA 0.047 4.378 4.340 -0.016 0.000 0.206 183 Q C -0.462 175.125 176.000 -0.688 0.000 0.948 183 Q CA 0.406 55.874 55.803 -0.557 0.000 0.946 183 Q CB 0.049 28.351 28.738 -0.727 0.000 1.027 183 Q HN 0.056 nan 8.270 nan 0.000 0.513 184 F N 1.707 121.511 119.950 -0.244 0.000 2.523 184 F HA 0.423 4.939 4.527 -0.018 0.000 0.329 184 F C -2.102 173.371 175.800 -0.544 0.000 1.061 184 F CA -3.251 54.435 58.000 -0.523 0.000 0.967 184 F CB 1.202 39.791 39.000 -0.684 0.000 1.218 184 F HN -0.143 nan 8.300 nan 0.000 0.480 185 P HA 0.155 nan 4.420 nan 0.000 0.220 185 P C -0.430 176.725 177.300 -0.242 0.000 1.778 185 P CA 0.312 63.226 63.100 -0.310 0.000 0.912 185 P CB -0.026 31.537 31.700 -0.228 0.000 1.861 186 L N 0.424 121.543 121.223 -0.173 0.000 2.426 186 L HA 0.087 4.417 4.340 -0.016 0.000 0.271 186 L C 1.855 178.740 176.870 0.026 0.000 1.169 186 L CA 0.234 55.091 54.840 0.029 0.000 0.836 186 L CB 0.472 42.566 42.059 0.058 0.000 1.112 186 L HN 0.042 nan 8.230 nan 0.000 0.465 187 T N 1.534 116.113 114.554 0.042 0.000 2.937 187 T HA 0.028 4.369 4.350 -0.016 0.000 0.260 187 T C -0.583 174.192 174.700 0.126 0.000 1.051 187 T CA 0.982 63.106 62.100 0.041 0.000 1.141 187 T CB 0.028 68.941 68.868 0.075 0.000 0.879 187 T HN 0.615 nan 8.240 nan 0.000 0.459 188 Y N -2.110 118.235 120.300 0.075 0.000 2.779 188 Y HA 0.643 5.184 4.550 -0.016 0.000 0.340 188 Y C -2.061 173.919 175.900 0.134 0.000 1.252 188 Y CA -1.796 56.386 58.100 0.137 0.000 1.072 188 Y CB 0.830 39.476 38.460 0.311 0.000 1.343 188 Y HN -0.284 nan 8.280 nan 0.000 0.450 189 V N 2.594 122.750 119.914 0.402 0.000 2.588 189 V HA 0.442 4.552 4.120 -0.016 0.000 0.304 189 V C -1.141 175.177 176.094 0.374 0.000 1.042 189 V CA -0.764 61.654 62.300 0.196 0.000 0.877 189 V CB 1.750 33.526 31.823 -0.078 0.000 0.996 189 V HN 0.759 nan 8.190 nan 0.000 0.425 190 N N 2.863 121.754 118.700 0.317 0.000 2.511 190 N HA 0.383 5.114 4.740 -0.016 0.000 0.249 190 N C -0.972 174.643 175.510 0.175 0.000 0.971 190 N CA -0.078 53.133 53.050 0.269 0.000 0.938 190 N CB 1.639 40.318 38.487 0.320 0.000 1.131 190 N HN 0.600 nan 8.380 nan 0.000 0.505 191 S N 1.798 117.609 115.700 0.185 0.000 2.473 191 S HA 0.653 5.113 4.470 -0.016 0.000 0.307 191 S C -0.140 174.572 174.600 0.186 0.000 1.094 191 S CA -0.676 57.654 58.200 0.217 0.000 1.070 191 S CB 1.264 64.674 63.200 0.350 0.000 1.019 191 S HN 0.445 nan 8.310 nan 0.000 0.480 192 V N 1.126 121.134 119.914 0.157 0.000 3.141 192 V HA 0.691 4.802 4.120 -0.016 0.000 0.312 192 V C -0.219 175.928 176.094 0.088 0.000 1.157 192 V CA -1.121 61.254 62.300 0.126 0.000 1.041 192 V CB 1.819 33.712 31.823 0.118 0.000 1.071 192 V HN 0.696 nan 8.190 nan 0.000 0.441 193 N N 0.907 119.641 118.700 0.057 0.000 2.364 193 N HA 0.309 5.040 4.740 -0.016 0.000 0.264 193 N C 0.323 175.873 175.510 0.066 0.000 1.263 193 N CA 0.398 53.477 53.050 0.048 0.000 0.959 193 N CB 1.532 40.026 38.487 0.013 0.000 1.204 193 N HN 1.136 nan 8.380 nan 0.000 0.550 194 S N 0.133 115.874 115.700 0.069 0.000 2.573 194 S HA 0.159 4.619 4.470 -0.016 0.000 0.277 194 S C 0.840 175.503 174.600 0.104 0.000 1.346 194 S CA -0.542 57.710 58.200 0.086 0.000 1.034 194 S CB 0.076 63.320 63.200 0.074 0.000 0.879 194 S HN 0.414 nan 8.310 nan 0.000 0.528 195 I N 2.617 123.264 120.570 0.129 0.000 2.581 195 I HA 0.124 4.284 4.170 -0.016 0.000 0.285 195 I C 1.445 177.639 176.117 0.129 0.000 1.129 195 I CA -0.015 61.391 61.300 0.177 0.000 1.397 195 I CB -0.448 37.662 38.000 0.184 0.000 1.399 195 I HN 0.910 nan 8.210 nan 0.000 0.537 196 G N 5.410 114.307 108.800 0.162 0.000 2.491 196 G HA2 -0.041 3.910 3.960 -0.016 0.000 0.238 196 G HA3 -0.041 3.910 3.960 -0.016 0.000 0.238 196 G C 0.488 175.463 174.900 0.124 0.000 1.277 196 G CA -0.323 44.859 45.100 0.138 0.000 0.851 196 G HN 0.866 nan 8.290 nan 0.000 0.573 197 N N -0.075 118.706 118.700 0.135 0.000 2.686 197 N HA -0.154 4.577 4.740 -0.016 0.000 0.261 197 N C 0.833 176.441 175.510 0.164 0.000 1.001 197 N CA 1.123 54.301 53.050 0.213 0.000 0.764 197 N CB -0.786 37.854 38.487 0.254 0.000 0.898 197 N HN 0.890 nan 8.380 nan 0.000 0.544 198 G N -0.479 108.335 108.800 0.024 0.000 2.535 198 G HA2 0.669 4.619 3.960 -0.016 0.000 0.303 198 G HA3 0.669 4.619 3.960 -0.016 0.000 0.303 198 G C -0.385 174.369 174.900 -0.244 0.000 1.237 198 G CA -0.454 44.583 45.100 -0.104 0.000 0.986 198 G HN 0.249 nan 8.290 nan 0.000 0.494 199 L N -0.961 120.081 121.223 -0.303 0.000 2.455 199 L HA 0.759 5.089 4.340 -0.016 0.000 0.264 199 L C -1.826 174.940 176.870 -0.174 0.000 0.968 199 L CA -0.894 53.721 54.840 -0.376 0.000 0.827 199 L CB 2.034 43.694 42.059 -0.664 0.000 1.317 199 L HN 0.448 nan 8.230 nan 0.000 0.407 200 F N 5.151 124.960 119.950 -0.236 0.000 2.532 200 F HA 0.791 5.307 4.527 -0.017 0.000 0.321 200 F C -0.945 174.779 175.800 -0.126 0.000 1.089 200 F CA -0.604 57.300 58.000 -0.159 0.000 0.926 200 F CB 1.473 40.399 39.000 -0.124 0.000 1.168 200 F HN 0.340 nan 8.300 nan 0.000 0.459 201 I N 4.179 124.268 120.570 -0.802 0.000 2.545 201 I HA 0.241 4.401 4.170 -0.016 0.000 0.292 201 I C -1.215 174.628 176.117 -0.456 0.000 1.040 201 I CA -0.920 60.109 61.300 -0.451 0.000 1.068 201 I CB 1.934 39.733 38.000 -0.335 0.000 1.251 201 I HN 0.428 nan 8.210 nan 0.000 0.424 202 D N 8.231 128.541 120.400 -0.151 0.000 2.411 202 D HA 0.186 4.816 4.640 -0.016 0.000 0.225 202 D C -1.544 174.708 176.300 -0.080 0.000 1.156 202 D CA -2.129 51.839 54.000 -0.054 0.000 0.874 202 D CB 1.526 42.343 40.800 0.029 0.000 1.034 202 D HN 0.243 nan 8.370 nan 0.000 0.502 203 P HA -0.176 nan 4.420 nan 0.000 0.218 203 P C 1.069 178.343 177.300 -0.043 0.000 1.148 203 P CA 0.837 63.889 63.100 -0.080 0.000 0.822 203 P CB 0.724 32.374 31.700 -0.082 0.000 0.784 204 E N 1.128 121.313 120.200 -0.025 0.000 2.015 204 E HA -0.091 4.250 4.350 -0.016 0.000 0.191 204 E C 2.112 178.706 176.600 -0.011 0.000 0.991 204 E CA 1.702 58.095 56.400 -0.012 0.000 0.802 204 E CB -1.203 28.497 29.700 0.000 0.000 0.759 204 E HN 0.136 nan 8.360 nan 0.000 0.447 205 A N 0.064 122.879 122.820 -0.007 0.000 2.206 205 A HA 0.023 4.334 4.320 -0.016 0.000 0.211 205 A C 0.245 177.822 177.584 -0.012 0.000 1.158 205 A CA 0.875 52.910 52.037 -0.004 0.000 0.761 205 A CB -0.443 18.560 19.000 0.005 0.000 0.801 205 A HN 0.403 nan 8.150 nan 0.000 0.473 206 E N -0.204 119.981 120.200 -0.025 0.000 2.389 206 E HA -0.177 4.164 4.350 -0.016 0.000 0.243 206 E C -0.044 176.538 176.600 -0.030 0.000 1.154 206 E CA 0.458 56.838 56.400 -0.033 0.000 0.723 206 E CB -1.980 27.706 29.700 -0.024 0.000 1.261 206 E HN 0.847 nan 8.360 nan 0.000 0.390 207 S N -2.147 113.535 115.700 -0.030 0.000 2.671 207 S HA 0.737 5.198 4.470 -0.016 0.000 0.277 207 S C 0.226 174.811 174.600 -0.024 0.000 1.165 207 S CA -0.640 57.548 58.200 -0.020 0.000 0.822 207 S CB 1.821 65.021 63.200 -0.001 0.000 1.150 207 S HN 0.498 nan 8.310 nan 0.000 0.479 208 V N -0.125 119.782 119.914 -0.011 0.000 3.441 208 V HA 0.600 4.710 4.120 -0.016 0.000 0.300 208 V C 1.368 177.485 176.094 0.038 0.000 1.091 208 V CA 0.230 62.529 62.300 -0.003 0.000 1.099 208 V CB 0.650 32.474 31.823 0.003 0.000 1.138 208 V HN 1.563 nan 8.190 nan 0.000 0.471 209 V N -0.444 119.512 119.914 0.070 0.000 3.643 209 V HA 0.441 4.551 4.120 -0.016 0.000 0.280 209 V C 0.614 176.730 176.094 0.038 0.000 1.351 209 V CA 0.634 62.979 62.300 0.076 0.000 1.073 209 V CB -0.981 30.924 31.823 0.136 0.000 0.863 209 V HN 0.872 nan 8.190 nan 0.000 0.436 210 I N -2.779 117.812 120.570 0.034 0.000 2.689 210 I HA 0.576 4.736 4.170 -0.016 0.000 0.299 210 I C 0.891 177.035 176.117 0.045 0.000 1.059 210 I CA -0.911 60.408 61.300 0.031 0.000 1.055 210 I CB 2.345 40.358 38.000 0.021 0.000 1.243 210 I HN -0.068 nan 8.210 nan 0.000 0.425 211 K N 3.382 123.809 120.400 0.044 0.000 2.062 211 K HA 0.214 4.525 4.320 -0.016 0.000 0.205 211 K C -1.409 175.222 176.600 0.052 0.000 1.051 211 K CA 0.381 56.695 56.287 0.045 0.000 0.941 211 K CB -0.733 31.790 32.500 0.037 0.000 0.719 211 K HN 0.626 nan 8.250 nan 0.000 0.440 212 P HA 0.022 nan 4.420 nan 0.000 0.274 212 P C -1.159 176.187 177.300 0.077 0.000 1.237 212 P CA 0.293 63.426 63.100 0.055 0.000 0.793 212 P CB 0.641 32.370 31.700 0.049 0.000 0.977 213 K N 0.843 121.280 120.400 0.061 0.000 3.012 213 K HA -0.218 4.093 4.320 -0.016 0.000 0.259 213 K C -0.096 176.590 176.600 0.143 0.000 0.989 213 K CA 0.910 57.235 56.287 0.063 0.000 0.728 213 K CB -1.765 30.779 32.500 0.073 0.000 1.260 213 K HN 0.550 nan 8.250 nan 0.000 0.480 214 D N -1.775 118.700 120.400 0.126 0.000 2.811 214 D HA -0.240 4.391 4.640 -0.016 0.000 0.231 214 D C 0.942 177.400 176.300 0.265 0.000 1.157 214 D CA 1.799 55.906 54.000 0.179 0.000 0.716 214 D CB -1.287 39.617 40.800 0.174 0.000 1.077 214 D HN 0.866 nan 8.370 nan 0.000 0.428 215 G N -1.104 107.814 108.800 0.197 0.000 2.195 215 G HA2 -0.326 3.624 3.960 -0.016 0.000 0.246 215 G HA3 -0.326 3.624 3.960 -0.016 0.000 0.246 215 G C 0.193 175.143 174.900 0.084 0.000 0.984 215 G CA 0.056 45.222 45.100 0.110 0.000 0.633 215 G HN 0.324 nan 8.290 nan 0.000 0.525 216 F N 1.635 121.587 119.950 0.002 0.000 2.456 216 F HA 0.574 5.097 4.527 -0.007 0.000 0.358 216 F C 1.127 176.927 175.800 0.000 0.000 1.095 216 F CA 0.630 58.629 58.000 -0.001 0.000 1.216 216 F CB 1.547 40.545 39.000 -0.003 0.000 1.125 216 F HN 0.366 nan 8.300 nan 0.000 0.549 217 G N 0.921 109.789 108.800 0.113 0.000 2.660 217 G HA2 0.515 4.465 3.960 -0.016 0.000 0.290 217 G HA3 0.515 4.465 3.960 -0.016 0.000 0.290 217 G C -0.858 174.067 174.900 0.041 0.000 1.432 217 G CA -0.649 44.493 45.100 0.070 0.000 0.807 217 G HN 0.833 nan 8.290 nan 0.000 0.485 218 G N -0.345 108.480 108.800 0.041 0.000 2.406 218 G HA2 0.459 4.410 3.960 -0.016 0.000 0.251 218 G HA3 0.459 4.410 3.960 -0.016 0.000 0.251 218 G C -0.054 174.851 174.900 0.007 0.000 1.271 218 G CA -0.260 44.864 45.100 0.040 0.000 0.859 218 G HN 0.441 nan 8.290 nan 0.000 0.540 219 I N 1.859 122.432 120.570 0.006 0.000 2.353 219 I HA 0.526 4.687 4.170 -0.016 0.000 0.293 219 I C 0.876 177.027 176.117 0.056 0.000 0.992 219 I CA -0.296 60.990 61.300 -0.022 0.000 1.268 219 I CB 0.856 38.792 38.000 -0.107 0.000 1.387 219 I HN 0.540 nan 8.210 nan 0.000 0.478 220 G N 2.451 111.303 108.800 0.086 0.000 2.730 220 G HA2 0.750 4.700 3.960 -0.016 0.000 0.289 220 G HA3 0.750 4.700 3.960 -0.016 0.000 0.289 220 G C -0.267 174.735 174.900 0.170 0.000 1.341 220 G CA -0.220 44.954 45.100 0.123 0.000 0.932 220 G HN 1.026 nan 8.290 nan 0.000 0.481 221 G N -0.978 107.905 108.800 0.138 0.000 2.545 221 G HA2 0.305 4.255 3.960 -0.016 0.000 0.216 221 G HA3 0.305 4.255 3.960 -0.016 0.000 0.216 221 G C 1.335 176.296 174.900 0.102 0.000 1.314 221 G CA 0.882 46.045 45.100 0.104 0.000 0.906 221 G HN 1.954 nan 8.290 nan 0.000 0.563 222 A N -1.420 121.409 122.820 0.015 0.000 1.986 222 A HA 0.027 4.337 4.320 -0.016 0.000 0.220 222 A C 2.093 179.708 177.584 0.051 0.000 1.171 222 A CA 2.791 54.823 52.037 -0.010 0.000 0.640 222 A CB -0.689 18.246 19.000 -0.109 0.000 0.811 222 A HN 1.131 nan 8.150 nan 0.000 0.451 223 Y N 0.187 120.514 120.300 0.044 0.000 2.193 223 Y HA -0.216 4.326 4.550 -0.013 0.000 0.285 223 Y C 2.141 178.088 175.900 0.078 0.000 1.166 223 Y CA 1.705 59.838 58.100 0.055 0.000 1.181 223 Y CB -0.415 38.074 38.460 0.049 0.000 0.976 223 Y HN 0.573 nan 8.280 nan 0.000 0.520 224 I N -2.667 118.061 120.570 0.262 0.000 3.956 224 I HA 0.156 4.316 4.170 -0.016 0.000 0.333 224 I C 1.925 178.143 176.117 0.168 0.000 1.302 224 I CA 0.306 61.730 61.300 0.207 0.000 1.122 224 I CB -0.132 37.984 38.000 0.194 0.000 1.013 224 I HN -0.062 nan 8.210 nan 0.000 0.405 225 K N 2.136 122.622 120.400 0.144 0.000 2.063 225 K HA -0.070 4.241 4.320 -0.016 0.000 0.208 225 K C -0.571 176.071 176.600 0.070 0.000 1.048 225 K CA 1.894 58.251 56.287 0.117 0.000 0.928 225 K CB -0.817 31.741 32.500 0.096 0.000 0.713 225 K HN 0.306 nan 8.250 nan 0.000 0.442 226 P HA -0.108 nan 4.420 nan 0.000 0.215 226 P C 0.867 178.211 177.300 0.074 0.000 1.153 226 P CA 1.473 64.612 63.100 0.065 0.000 0.853 226 P CB 0.047 31.800 31.700 0.088 0.000 0.788 227 T N -0.935 113.690 114.554 0.118 0.000 2.812 227 T HA -0.058 4.283 4.350 -0.016 0.000 0.264 227 T C 1.876 176.624 174.700 0.080 0.000 1.042 227 T CA 1.458 63.624 62.100 0.109 0.000 1.140 227 T CB -0.847 68.124 68.868 0.172 0.000 0.870 227 T HN 0.020 nan 8.240 nan 0.000 0.445 228 A N 1.335 124.220 122.820 0.108 0.000 1.902 228 A HA 0.040 4.351 4.320 -0.016 0.000 0.217 228 A C 2.281 179.911 177.584 0.077 0.000 1.181 228 A CA 1.129 53.256 52.037 0.149 0.000 0.623 228 A CB -0.848 18.298 19.000 0.242 0.000 0.818 228 A HN 0.458 nan 8.150 nan 0.000 0.443 229 L N -0.779 120.400 121.223 -0.074 0.000 2.083 229 L HA -0.204 4.126 4.340 -0.016 0.000 0.209 229 L C 3.091 179.909 176.870 -0.088 0.000 1.083 229 L CA 1.041 55.759 54.840 -0.202 0.000 0.752 229 L CB -0.566 41.358 42.059 -0.226 0.000 0.899 229 L HN 0.452 nan 8.230 nan 0.000 0.433 230 A N 0.039 122.837 122.820 -0.037 0.000 1.902 230 A HA -0.207 4.103 4.320 -0.016 0.000 0.217 230 A C 2.096 179.613 177.584 -0.113 0.000 1.181 230 A CA 1.767 53.769 52.037 -0.059 0.000 0.623 230 A CB -0.605 18.398 19.000 0.004 0.000 0.818 230 A HN 0.468 nan 8.150 nan 0.000 0.443 231 N N -0.002 118.728 118.700 0.051 0.000 2.142 231 N HA -0.118 4.612 4.740 -0.016 0.000 0.186 231 N C 1.779 177.412 175.510 0.204 0.000 1.023 231 N CA 1.618 54.784 53.050 0.193 0.000 0.852 231 N CB -0.204 38.528 38.487 0.409 0.000 0.998 231 N HN 0.283 nan 8.380 nan 0.000 0.424 232 V N 1.637 121.661 119.914 0.184 0.000 2.295 232 V HA -0.219 3.892 4.120 -0.016 0.000 0.246 232 V C 2.513 178.681 176.094 0.123 0.000 1.049 232 V CA 1.544 63.966 62.300 0.204 0.000 1.024 232 V CB -0.426 31.494 31.823 0.162 0.000 0.648 232 V HN 0.199 nan 8.190 nan 0.000 0.447 233 R N 0.908 121.403 120.500 -0.009 0.000 2.073 233 R HA -0.075 4.255 4.340 -0.016 0.000 0.234 233 R C 2.189 178.442 176.300 -0.078 0.000 1.134 233 R CA 1.935 58.017 56.100 -0.031 0.000 0.952 233 R CB -1.073 29.173 30.300 -0.091 0.000 0.850 233 R HN 0.439 nan 8.270 nan 0.000 0.433 234 A N -0.543 122.075 122.820 -0.337 0.000 1.908 234 A HA -0.135 4.175 4.320 -0.016 0.000 0.218 234 A C 2.056 179.369 177.584 -0.452 0.000 1.181 234 A CA 1.565 53.208 52.037 -0.657 0.000 0.627 234 A CB -0.764 17.195 19.000 -1.735 0.000 0.818 234 A HN 0.385 nan 8.150 nan 0.000 0.445 235 F N -2.236 117.627 119.950 -0.145 0.000 2.293 235 F HA -0.008 4.508 4.527 -0.019 0.000 0.297 235 F C 2.078 177.919 175.800 0.068 0.000 1.089 235 F CA 0.729 58.751 58.000 0.037 0.000 1.377 235 F CB -0.762 38.334 39.000 0.160 0.000 1.051 235 F HN 0.428 nan 8.300 nan 0.000 0.511 236 Y N 1.249 121.630 120.300 0.135 0.000 2.224 236 Y HA -0.237 4.303 4.550 -0.017 0.000 0.289 236 Y C 2.562 178.482 175.900 0.033 0.000 1.146 236 Y CA 1.964 60.111 58.100 0.077 0.000 1.182 236 Y CB -0.833 37.633 38.460 0.011 0.000 0.983 236 Y HN 0.085 nan 8.280 nan 0.000 0.524 237 T N -2.725 111.798 114.554 -0.051 0.000 3.129 237 T HA 0.178 4.519 4.350 -0.016 0.000 0.251 237 T C 1.469 176.106 174.700 -0.105 0.000 1.117 237 T CA 0.324 62.340 62.100 -0.139 0.000 1.034 237 T CB -0.049 68.778 68.868 -0.068 0.000 0.968 237 T HN 0.360 nan 8.240 nan 0.000 0.526 238 R N -0.458 120.016 120.500 -0.044 0.000 2.412 238 R HA 0.431 4.762 4.340 -0.016 0.000 0.212 238 R C 0.114 176.439 176.300 0.041 0.000 0.878 238 R CA -0.202 55.898 56.100 0.001 0.000 1.022 238 R CB 0.371 30.689 30.300 0.029 0.000 1.265 238 R HN 0.314 nan 8.270 nan 0.000 0.620 239 L N 3.459 124.729 121.223 0.078 0.000 2.371 239 L HA 0.186 4.516 4.340 -0.016 0.000 0.272 239 L C 0.267 177.134 176.870 -0.006 0.000 1.124 239 L CA -0.441 54.441 54.840 0.072 0.000 0.816 239 L CB 0.729 42.861 42.059 0.122 0.000 1.129 239 L HN 0.081 nan 8.230 nan 0.000 0.448 240 K N 3.094 123.488 120.400 -0.010 0.000 2.414 240 K HA 0.121 4.432 4.320 -0.016 0.000 0.272 240 K C -1.875 174.710 176.600 -0.025 0.000 0.993 240 K CA -1.180 55.087 56.287 -0.033 0.000 0.964 240 K CB 0.259 32.737 32.500 -0.037 0.000 0.925 240 K HN 0.309 nan 8.250 nan 0.000 0.487 241 P HA -0.188 nan 4.420 nan 0.000 0.222 241 P C 0.208 177.511 177.300 0.004 0.000 1.142 241 P CA 1.326 64.417 63.100 -0.016 0.000 0.788 241 P CB 0.208 31.894 31.700 -0.024 0.000 0.767 242 E N 0.039 120.233 120.200 -0.010 0.000 2.204 242 E HA -0.014 4.327 4.350 -0.016 0.000 0.194 242 E C 0.980 177.581 176.600 0.002 0.000 0.989 242 E CA 0.558 56.949 56.400 -0.015 0.000 0.824 242 E CB -0.527 29.154 29.700 -0.032 0.000 0.756 242 E HN 0.391 nan 8.360 nan 0.000 0.477 243 I N 2.147 122.732 120.570 0.025 0.000 2.291 243 I HA 0.083 4.244 4.170 -0.016 0.000 0.290 243 I C 0.399 176.593 176.117 0.128 0.000 1.050 243 I CA -0.366 60.972 61.300 0.064 0.000 1.245 243 I CB 0.650 38.684 38.000 0.057 0.000 1.405 243 I HN 0.002 nan 8.210 nan 0.000 0.478 244 Q N 5.417 125.313 119.800 0.161 0.000 2.308 244 Q HA 0.615 4.945 4.340 -0.016 0.000 0.207 244 Q C -0.600 175.636 176.000 0.394 0.000 1.035 244 Q CA -0.504 55.462 55.803 0.271 0.000 1.008 244 Q CB 1.848 30.728 28.738 0.237 0.000 1.168 244 Q HN 0.536 nan 8.270 nan 0.000 0.565 245 I N 0.634 121.458 120.570 0.423 0.000 2.647 245 I HA 0.406 4.567 4.170 -0.016 0.000 0.295 245 I C -0.869 175.364 176.117 0.193 0.000 1.078 245 I CA -0.670 60.834 61.300 0.340 0.000 1.048 245 I CB 1.929 40.105 38.000 0.294 0.000 1.239 245 I HN 0.388 nan 8.210 nan 0.000 0.421 246 I N 3.667 124.296 120.570 0.099 0.000 2.378 246 I HA 0.409 4.569 4.170 -0.016 0.000 0.291 246 I C 0.412 176.509 176.117 -0.032 0.000 0.992 246 I CA -0.462 60.756 61.300 -0.136 0.000 1.154 246 I CB 1.845 39.678 38.000 -0.279 0.000 1.315 246 I HN 0.634 nan 8.210 nan 0.000 0.448 247 G N 3.947 112.689 108.800 -0.096 0.000 2.322 247 G HA2 0.602 4.552 3.960 -0.016 0.000 0.309 247 G HA3 0.602 4.552 3.960 -0.016 0.000 0.309 247 G C -0.575 174.157 174.900 -0.280 0.000 1.121 247 G CA -0.085 44.972 45.100 -0.072 0.000 0.886 247 G HN 0.521 nan 8.290 nan 0.000 0.447 248 T N 0.060 114.539 114.554 -0.125 0.000 2.921 248 T HA 0.752 5.092 4.350 -0.016 0.000 0.297 248 T C -0.059 174.666 174.700 0.042 0.000 1.013 248 T CA 0.189 62.229 62.100 -0.099 0.000 0.990 248 T CB 1.874 70.734 68.868 -0.012 0.000 1.023 248 T HN 1.679 nan 8.240 nan 0.000 0.447 249 G N 0.535 109.365 108.800 0.050 0.000 2.952 249 G HA2 0.449 4.399 3.960 -0.016 0.000 0.431 249 G HA3 0.449 4.399 3.960 -0.016 0.000 0.431 249 G C 0.574 175.611 174.900 0.229 0.000 1.325 249 G CA 0.015 45.212 45.100 0.163 0.000 1.146 249 G HN 1.562 nan 8.290 nan 0.000 0.581 250 G N 0.361 109.255 108.800 0.157 0.000 2.168 250 G HA2 -0.224 3.726 3.960 -0.016 0.000 0.257 250 G HA3 -0.224 3.726 3.960 -0.016 0.000 0.257 250 G C 0.558 175.542 174.900 0.141 0.000 0.997 250 G CA 0.630 45.816 45.100 0.143 0.000 0.708 250 G HN 1.509 nan 8.290 nan 0.000 0.520 251 I N 0.213 120.854 120.570 0.118 0.000 2.337 251 I HA 0.330 4.491 4.170 -0.016 0.000 0.291 251 I C 1.142 177.289 176.117 0.049 0.000 1.046 251 I CA 0.268 61.634 61.300 0.109 0.000 1.324 251 I CB 1.300 39.345 38.000 0.075 0.000 1.409 251 I HN 0.339 nan 8.210 nan 0.000 0.494 252 E N 3.497 123.721 120.200 0.041 0.000 2.550 252 E HA 0.038 4.378 4.350 -0.016 0.000 0.206 252 E C 0.236 176.816 176.600 -0.033 0.000 0.845 252 E CA 0.180 56.570 56.400 -0.016 0.000 1.461 252 E CB 0.831 30.525 29.700 -0.011 0.000 1.452 252 E HN 0.725 nan 8.360 nan 0.000 0.780 253 T N -3.419 111.142 114.554 0.013 0.000 2.940 253 T HA 0.517 4.857 4.350 -0.016 0.000 0.288 253 T C 1.192 175.928 174.700 0.060 0.000 1.045 253 T CA -0.238 61.866 62.100 0.007 0.000 1.018 253 T CB 1.395 70.270 68.868 0.013 0.000 1.151 253 T HN -0.001 nan 8.240 nan 0.000 0.529 254 G N -0.563 108.267 108.800 0.050 0.000 2.432 254 G HA2 -0.182 3.769 3.960 -0.016 0.000 0.219 254 G HA3 -0.182 3.769 3.960 -0.016 0.000 0.219 254 G C 1.264 176.270 174.900 0.176 0.000 1.135 254 G CA 0.793 45.969 45.100 0.127 0.000 0.767 254 G HN 0.799 nan 8.290 nan 0.000 0.550 255 Q N 0.425 120.291 119.800 0.111 0.000 2.079 255 Q HA -0.124 4.206 4.340 -0.016 0.000 0.200 255 Q C 1.839 177.970 176.000 0.219 0.000 0.974 255 Q CA 1.540 57.424 55.803 0.135 0.000 0.840 255 Q CB -0.177 28.597 28.738 0.060 0.000 0.898 255 Q HN 0.377 nan 8.270 nan 0.000 0.430 256 D N 0.353 120.864 120.400 0.185 0.000 2.117 256 D HA -0.124 4.506 4.640 -0.016 0.000 0.197 256 D C 1.728 178.214 176.300 0.310 0.000 0.987 256 D CA 1.312 55.441 54.000 0.216 0.000 0.829 256 D CB -0.180 40.733 40.800 0.188 0.000 0.961 256 D HN 0.361 nan 8.370 nan 0.000 0.460 257 A N 0.704 123.721 122.820 0.329 0.000 1.902 257 A HA -0.176 4.134 4.320 -0.016 0.000 0.217 257 A C 2.099 179.890 177.584 0.346 0.000 1.181 257 A CA 0.972 53.227 52.037 0.365 0.000 0.623 257 A CB -1.025 18.291 19.000 0.527 0.000 0.818 257 A HN 0.216 nan 8.150 nan 0.000 0.443 258 F N 1.032 121.102 119.950 0.200 0.000 2.126 258 F HA -0.192 4.325 4.527 -0.016 0.000 0.299 258 F C 2.181 178.077 175.800 0.159 0.000 1.096 258 F CA 2.262 60.363 58.000 0.167 0.000 1.255 258 F CB -0.353 38.663 39.000 0.027 0.000 0.997 258 F HN 0.388 nan 8.300 nan 0.000 0.479 259 E N -1.093 119.192 120.200 0.141 0.000 2.051 259 E HA -0.251 4.089 4.350 -0.016 0.000 0.192 259 E C 2.259 178.802 176.600 -0.096 0.000 0.991 259 E CA 1.409 57.796 56.400 -0.022 0.000 0.799 259 E CB -0.429 29.288 29.700 0.027 0.000 0.748 259 E HN 0.527 nan 8.360 nan 0.000 0.449 260 H N 0.459 119.517 119.070 -0.021 0.000 2.319 260 H HA -0.110 4.436 4.556 -0.017 0.000 0.299 260 H C 2.369 177.619 175.328 -0.131 0.000 1.092 260 H CA 1.248 57.265 56.048 -0.051 0.000 1.302 260 H CB -0.113 29.644 29.762 -0.009 0.000 1.373 260 H HN 0.150 nan 8.280 nan 0.000 0.497 261 L N -0.020 121.215 121.223 0.019 0.000 2.046 261 L HA -0.196 4.134 4.340 -0.016 0.000 0.208 261 L C 2.628 179.315 176.870 -0.304 0.000 1.077 261 L CA 0.458 55.239 54.840 -0.097 0.000 0.747 261 L CB -0.369 41.715 42.059 0.042 0.000 0.896 261 L HN 0.139 nan 8.230 nan 0.000 0.432 262 L N -0.621 120.439 121.223 -0.273 0.000 2.127 262 L HA -0.231 4.100 4.340 -0.016 0.000 0.211 262 L C 2.413 179.061 176.870 -0.371 0.000 1.089 262 L CA 1.599 56.243 54.840 -0.326 0.000 0.757 262 L CB -0.561 41.270 42.059 -0.379 0.000 0.899 262 L HN 0.317 nan 8.230 nan 0.000 0.434 263 C N -0.888 118.208 119.300 -0.340 0.000 2.464 263 C HA 0.349 4.800 4.460 -0.016 0.000 0.278 263 C C 1.921 176.543 174.990 -0.614 0.000 1.375 263 C CA 0.639 59.455 59.018 -0.338 0.000 1.761 263 C CB -0.926 26.685 27.740 -0.215 0.000 1.944 263 C HN 0.823 nan 8.230 nan 0.000 0.509 264 G N -1.028 107.285 108.800 -0.812 0.000 2.370 264 G HA2 0.160 4.111 3.960 -0.016 0.000 0.174 264 G HA3 0.160 4.111 3.960 -0.016 0.000 0.174 264 G C 0.085 174.727 174.900 -0.430 0.000 1.002 264 G CA 0.062 44.366 45.100 -1.327 0.000 0.730 264 G HN 0.714 nan 8.290 nan 0.000 0.497 265 A N 0.235 122.951 122.820 -0.173 0.000 2.407 265 A HA 0.695 5.005 4.320 -0.016 0.000 0.248 265 A C 1.296 178.940 177.584 0.099 0.000 1.082 265 A CA 1.500 53.554 52.037 0.028 0.000 0.785 265 A CB 0.571 19.589 19.000 0.030 0.000 1.020 265 A HN 0.473 nan 8.150 nan 0.000 0.489 266 T N 1.449 116.037 114.554 0.056 0.000 3.071 266 T HA 0.201 4.542 4.350 -0.016 0.000 0.239 266 T C 0.657 175.190 174.700 -0.277 0.000 0.997 266 T CA 0.415 62.494 62.100 -0.036 0.000 1.134 266 T CB -0.045 68.894 68.868 0.120 0.000 0.928 266 T HN 0.566 nan 8.240 nan 0.000 0.453 267 M N 1.474 120.778 119.600 -0.494 0.000 2.598 267 M HA 0.563 5.033 4.480 -0.016 0.000 0.317 267 M C -1.092 174.918 176.300 -0.482 0.000 1.201 267 M CA -0.830 54.070 55.300 -0.667 0.000 0.971 267 M CB 1.468 33.394 32.600 -1.124 0.000 1.657 267 M HN 0.069 nan 8.290 nan 0.000 0.470 268 L N 1.648 122.596 121.223 -0.458 0.000 2.385 268 L HA 0.494 4.825 4.340 -0.016 0.000 0.273 268 L C -0.453 176.304 176.870 -0.187 0.000 0.990 268 L CA -0.630 54.015 54.840 -0.325 0.000 0.821 268 L CB 2.117 43.977 42.059 -0.331 0.000 1.279 268 L HN 0.597 nan 8.230 nan 0.000 0.412 269 Q N 3.724 123.430 119.800 -0.156 0.000 2.309 269 Q HA 0.666 4.997 4.340 -0.016 0.000 0.264 269 Q C -1.107 174.898 176.000 0.008 0.000 1.008 269 Q CA -0.697 55.072 55.803 -0.058 0.000 0.853 269 Q CB 3.267 31.946 28.738 -0.099 0.000 1.314 269 Q HN 0.518 nan 8.270 nan 0.000 0.448 270 I N 0.988 121.604 120.570 0.075 0.000 2.389 270 I HA 0.366 4.527 4.170 -0.016 0.000 0.288 270 I C 0.529 176.670 176.117 0.039 0.000 0.999 270 I CA -0.363 60.957 61.300 0.033 0.000 1.129 270 I CB 1.745 39.717 38.000 -0.047 0.000 1.288 270 I HN 0.832 nan 8.210 nan 0.000 0.444 271 G N 2.803 111.629 108.800 0.044 0.000 2.534 271 G HA2 0.006 3.957 3.960 -0.016 0.000 0.224 271 G HA3 0.006 3.957 3.960 -0.016 0.000 0.224 271 G C 1.062 176.019 174.900 0.095 0.000 1.822 271 G CA 0.476 45.622 45.100 0.076 0.000 0.805 271 G HN 0.452 nan 8.290 nan 0.000 0.649 272 T N 2.169 116.785 114.554 0.103 0.000 2.620 272 T HA -0.201 4.139 4.350 -0.016 0.000 0.267 272 T C 2.672 177.431 174.700 0.099 0.000 1.044 272 T CA 2.362 64.535 62.100 0.122 0.000 1.161 272 T CB -0.573 68.354 68.868 0.097 0.000 0.862 272 T HN 0.419 nan 8.240 nan 0.000 0.438 273 A N 0.827 123.668 122.820 0.035 0.000 1.933 273 A HA -0.004 4.307 4.320 -0.016 0.000 0.218 273 A C 2.245 179.797 177.584 -0.054 0.000 1.175 273 A CA 1.419 53.446 52.037 -0.016 0.000 0.628 273 A CB -0.680 18.285 19.000 -0.058 0.000 0.814 273 A HN 0.440 nan 8.150 nan 0.000 0.444 274 L N -1.104 120.076 121.223 -0.072 0.000 2.109 274 L HA -0.127 4.204 4.340 -0.016 0.000 0.207 274 L C 2.298 179.157 176.870 -0.018 0.000 1.086 274 L CA 2.461 57.222 54.840 -0.132 0.000 0.760 274 L CB -0.807 41.170 42.059 -0.137 0.000 0.910 274 L HN 0.593 nan 8.230 nan 0.000 0.437 275 H N 0.370 119.417 119.070 -0.037 0.000 2.353 275 H HA -0.143 4.403 4.556 -0.016 0.000 0.300 275 H C 1.931 177.237 175.328 -0.037 0.000 1.090 275 H CA 2.030 58.049 56.048 -0.048 0.000 1.327 275 H CB 0.335 30.035 29.762 -0.103 0.000 1.383 275 H HN 0.419 nan 8.280 nan 0.000 0.508 276 K N -0.059 120.448 120.400 0.178 0.000 2.116 276 K HA -0.060 4.251 4.320 -0.016 0.000 0.203 276 K C 2.153 178.767 176.600 0.023 0.000 1.052 276 K CA 1.001 57.359 56.287 0.119 0.000 0.952 276 K CB 0.284 32.839 32.500 0.092 0.000 0.729 276 K HN 0.323 nan 8.250 nan 0.000 0.446 277 E N -0.104 120.081 120.200 -0.025 0.000 2.251 277 E HA 0.052 4.392 4.350 -0.016 0.000 0.194 277 E C 0.219 176.769 176.600 -0.084 0.000 0.964 277 E CA 0.408 56.768 56.400 -0.066 0.000 0.868 277 E CB 0.580 30.214 29.700 -0.109 0.000 0.828 277 E HN 0.293 nan 8.360 nan 0.000 0.481 278 G N 0.441 109.181 108.800 -0.099 0.000 2.712 278 G HA2 -0.172 3.778 3.960 -0.016 0.000 0.683 278 G HA3 -0.172 3.778 3.960 -0.016 0.000 0.683 278 G C -2.197 172.574 174.900 -0.214 0.000 1.320 278 G CA -0.427 44.606 45.100 -0.112 0.000 0.847 278 G HN 0.006 nan 8.290 nan 0.000 0.553 279 P HA -0.032 nan 4.420 nan 0.000 0.222 279 P C 2.017 179.298 177.300 -0.032 0.000 1.142 279 P CA 2.431 65.457 63.100 -0.124 0.000 0.788 279 P CB 0.000 31.607 31.700 -0.155 0.000 0.767 280 A N -0.685 122.083 122.820 -0.087 0.000 2.125 280 A HA -0.165 4.146 4.320 -0.016 0.000 0.219 280 A C 2.076 179.584 177.584 -0.127 0.000 1.156 280 A CA 0.827 52.824 52.037 -0.067 0.000 0.671 280 A CB -1.581 17.381 19.000 -0.063 0.000 0.794 280 A HN 0.239 nan 8.150 nan 0.000 0.459 281 I N -1.517 118.897 120.570 -0.261 0.000 2.264 281 I HA -0.262 3.898 4.170 -0.016 0.000 0.248 281 I C 1.977 177.845 176.117 -0.415 0.000 1.111 281 I CA 1.546 62.624 61.300 -0.371 0.000 1.382 281 I CB -0.147 37.548 38.000 -0.509 0.000 1.060 281 I HN 0.342 nan 8.210 nan 0.000 0.418 282 F N 1.249 121.087 119.950 -0.188 0.000 2.126 282 F HA -0.265 4.252 4.527 -0.017 0.000 0.299 282 F C 2.244 177.923 175.800 -0.202 0.000 1.096 282 F CA 2.010 59.873 58.000 -0.229 0.000 1.255 282 F CB -1.034 37.886 39.000 -0.133 0.000 0.997 282 F HN 0.219 nan 8.300 nan 0.000 0.479 283 D N -0.122 120.300 120.400 0.037 0.000 2.117 283 D HA -0.177 4.454 4.640 -0.016 0.000 0.197 283 D C 2.398 178.668 176.300 -0.050 0.000 0.987 283 D CA 1.222 55.224 54.000 0.005 0.000 0.829 283 D CB -0.106 40.698 40.800 0.007 0.000 0.961 283 D HN 0.111 nan 8.370 nan 0.000 0.460 284 R N 0.109 120.553 120.500 -0.093 0.000 2.070 284 R HA -0.107 4.224 4.340 -0.016 0.000 0.232 284 R C 2.565 178.784 176.300 -0.135 0.000 1.138 284 R CA 1.480 57.517 56.100 -0.104 0.000 0.936 284 R CB -0.658 29.571 30.300 -0.119 0.000 0.839 284 R HN 0.326 nan 8.270 nan 0.000 0.429 285 I N 0.609 121.036 120.570 -0.238 0.000 2.361 285 I HA -0.249 3.911 4.170 -0.016 0.000 0.251 285 I C 2.028 177.989 176.117 -0.259 0.000 1.133 285 I CA 1.185 62.300 61.300 -0.307 0.000 1.413 285 I CB 0.028 37.695 38.000 -0.555 0.000 1.073 285 I HN 0.346 nan 8.210 nan 0.000 0.424 286 I N 0.743 121.168 120.570 -0.240 0.000 2.179 286 I HA -0.343 3.818 4.170 -0.016 0.000 0.242 286 I C 2.399 178.557 176.117 0.069 0.000 1.088 286 I CA 1.564 62.873 61.300 0.015 0.000 1.357 286 I CB -0.325 37.724 38.000 0.081 0.000 1.051 286 I HN 0.170 nan 8.210 nan 0.000 0.409 287 K N 0.439 120.847 120.400 0.015 0.000 2.097 287 K HA -0.177 4.134 4.320 -0.016 0.000 0.205 287 K C 1.981 178.592 176.600 0.018 0.000 1.050 287 K CA 1.271 57.571 56.287 0.022 0.000 0.938 287 K CB -0.105 32.395 32.500 0.001 0.000 0.718 287 K HN 0.343 nan 8.250 nan 0.000 0.442 288 E N 0.679 120.877 120.200 -0.003 0.000 2.077 288 E HA -0.202 4.139 4.350 -0.016 0.000 0.193 288 E C 1.939 178.556 176.600 0.029 0.000 0.989 288 E CA 0.863 57.261 56.400 -0.003 0.000 0.800 288 E CB -0.027 29.660 29.700 -0.021 0.000 0.746 288 E HN 0.100 nan 8.360 nan 0.000 0.452 289 L N 1.574 122.857 121.223 0.100 0.000 2.056 289 L HA -0.152 4.178 4.340 -0.016 0.000 0.207 289 L C 1.812 178.759 176.870 0.128 0.000 1.078 289 L CA 1.794 56.737 54.840 0.172 0.000 0.749 289 L CB -0.216 42.060 42.059 0.361 0.000 0.901 289 L HN 0.025 nan 8.230 nan 0.000 0.433 290 E N -0.710 119.567 120.200 0.128 0.000 2.110 290 E HA -0.276 4.065 4.350 -0.016 0.000 0.193 290 E C 1.966 178.591 176.600 0.041 0.000 0.988 290 E CA 1.130 57.593 56.400 0.106 0.000 0.804 290 E CB -0.074 29.686 29.700 0.100 0.000 0.745 290 E HN 0.494 nan 8.360 nan 0.000 0.458 291 E N 1.401 121.606 120.200 0.009 0.000 2.106 291 E HA -0.145 4.195 4.350 -0.016 0.000 0.192 291 E C 1.821 178.371 176.600 -0.083 0.000 0.984 291 E CA 0.961 57.342 56.400 -0.031 0.000 0.806 291 E CB -0.190 29.489 29.700 -0.035 0.000 0.750 291 E HN 0.260 nan 8.360 nan 0.000 0.458 292 I N -0.141 120.358 120.570 -0.118 0.000 2.226 292 I HA -0.277 3.883 4.170 -0.016 0.000 0.245 292 I C 2.485 178.438 176.117 -0.274 0.000 1.100 292 I CA 1.184 62.330 61.300 -0.258 0.000 1.374 292 I CB -0.254 37.511 38.000 -0.393 0.000 1.057 292 I HN 0.206 nan 8.210 nan 0.000 0.413 293 M N 0.103 119.627 119.600 -0.125 0.000 2.117 293 M HA -0.198 4.272 4.480 -0.016 0.000 0.262 293 M C 2.035 178.304 176.300 -0.052 0.000 1.065 293 M CA 1.645 56.943 55.300 -0.003 0.000 1.114 293 M CB -0.524 32.195 32.600 0.199 0.000 1.361 293 M HN 0.252 nan 8.290 nan 0.000 0.408 294 N N 0.033 118.711 118.700 -0.038 0.000 2.120 294 N HA -0.153 4.577 4.740 -0.016 0.000 0.188 294 N C 1.727 177.175 175.510 -0.103 0.000 1.024 294 N CA 1.169 54.194 53.050 -0.043 0.000 0.852 294 N CB -0.373 38.101 38.487 -0.022 0.000 1.003 294 N HN 0.388 nan 8.380 nan 0.000 0.424 295 Q N 0.919 120.634 119.800 -0.141 0.000 2.124 295 Q HA -0.039 4.292 4.340 -0.016 0.000 0.202 295 Q C 1.386 177.251 176.000 -0.226 0.000 0.977 295 Q CA 1.132 56.838 55.803 -0.162 0.000 0.850 295 Q CB -0.148 28.489 28.738 -0.167 0.000 0.901 295 Q HN 0.420 nan 8.270 nan 0.000 0.429 296 K N -0.861 119.328 120.400 -0.352 0.000 2.444 296 K HA 0.113 4.423 4.320 -0.016 0.000 0.193 296 K C 0.742 176.993 176.600 -0.582 0.000 1.024 296 K CA 0.472 56.422 56.287 -0.560 0.000 1.077 296 K CB 0.394 32.334 32.500 -0.933 0.000 0.833 296 K HN 0.329 nan 8.250 nan 0.000 0.517 297 G N 1.165 109.778 108.800 -0.313 0.000 2.147 297 G HA2 -0.254 3.696 3.960 -0.016 0.000 0.244 297 G HA3 -0.254 3.696 3.960 -0.016 0.000 0.244 297 G C -0.575 174.337 174.900 0.019 0.000 1.005 297 G CA -0.130 44.889 45.100 -0.134 0.000 0.713 297 G HN 0.151 nan 8.290 nan 0.000 0.515 298 Y N -0.179 120.163 120.300 0.069 0.000 2.308 298 Y HA 0.536 5.076 4.550 -0.016 0.000 0.329 298 Y C 1.430 177.412 175.900 0.137 0.000 1.111 298 Y CA -1.008 57.177 58.100 0.143 0.000 1.179 298 Y CB 1.327 39.927 38.460 0.233 0.000 1.201 298 Y HN 0.234 nan 8.280 nan 0.000 0.483 299 Q N 1.113 121.096 119.800 0.305 0.000 2.246 299 Q HA 0.185 4.515 4.340 -0.016 0.000 0.222 299 Q C -0.339 175.769 176.000 0.179 0.000 0.851 299 Q CA 0.142 56.064 55.803 0.198 0.000 0.945 299 Q CB 0.798 29.619 28.738 0.137 0.000 1.122 299 Q HN 0.694 nan 8.270 nan 0.000 0.508 300 S N -1.789 114.030 115.700 0.198 0.000 2.550 300 S HA 0.371 4.831 4.470 -0.016 0.000 0.270 300 S C 0.431 175.080 174.600 0.082 0.000 1.145 300 S CA -0.734 57.539 58.200 0.122 0.000 0.852 300 S CB 0.588 63.819 63.200 0.052 0.000 1.119 300 S HN 0.142 nan 8.310 nan 0.000 0.465 301 I N 1.404 121.953 120.570 -0.035 0.000 2.423 301 I HA -0.165 3.996 4.170 -0.016 0.000 0.254 301 I C 2.727 178.479 176.117 -0.608 0.000 1.151 301 I CA 1.573 62.627 61.300 -0.409 0.000 1.421 301 I CB -0.605 37.213 38.000 -0.303 0.000 1.079 301 I HN 0.886 nan 8.210 nan 0.000 0.431 302 A N 0.217 122.865 122.820 -0.287 0.000 2.125 302 A HA -0.203 4.107 4.320 -0.016 0.000 0.219 302 A C 1.783 179.247 177.584 -0.200 0.000 1.156 302 A CA 1.561 53.468 52.037 -0.216 0.000 0.671 302 A CB -0.444 18.488 19.000 -0.114 0.000 0.794 302 A HN 0.353 nan 8.150 nan 0.000 0.459 303 D N -0.968 119.309 120.400 -0.205 0.000 2.312 303 D HA -0.051 4.580 4.640 -0.016 0.000 0.211 303 D C 0.985 177.118 176.300 -0.279 0.000 0.964 303 D CA 1.445 55.329 54.000 -0.194 0.000 0.877 303 D CB -0.086 40.597 40.800 -0.196 0.000 0.924 303 D HN 0.763 nan 8.370 nan 0.000 0.515 304 F N -2.369 117.345 119.950 -0.393 0.000 2.975 304 F HA 0.207 4.724 4.527 -0.016 0.000 0.366 304 F C 0.443 176.103 175.800 -0.233 0.000 1.071 304 F CA -0.775 57.020 58.000 -0.341 0.000 1.102 304 F CB -0.765 37.990 39.000 -0.407 0.000 1.176 304 F HN -0.181 nan 8.300 nan 0.000 0.545 305 H N 2.572 121.205 119.070 -0.728 0.000 3.157 305 H HA 0.258 4.805 4.556 -0.016 0.000 0.299 305 H C 1.428 176.563 175.328 -0.323 0.000 0.961 305 H CA 1.694 57.414 56.048 -0.547 0.000 1.428 305 H CB 0.606 30.090 29.762 -0.464 0.000 1.459 305 H HN 0.751 nan 8.280 nan 0.000 0.566 306 G N 4.977 113.223 108.800 -0.924 0.000 2.175 306 G HA2 -0.325 3.625 3.960 -0.016 0.000 0.265 306 G HA3 -0.325 3.625 3.960 -0.016 0.000 0.265 306 G C 0.901 175.631 174.900 -0.283 0.000 0.979 306 G CA 0.643 45.263 45.100 -0.801 0.000 0.663 306 G HN 0.684 nan 8.290 nan 0.000 0.533 307 K N -0.331 119.955 120.400 -0.190 0.000 2.551 307 K HA 0.311 4.621 4.320 -0.016 0.000 0.204 307 K C 0.906 177.480 176.600 -0.043 0.000 1.033 307 K CA -0.528 55.724 56.287 -0.060 0.000 1.187 307 K CB 0.279 32.774 32.500 -0.008 0.000 0.900 307 K HN 0.375 nan 8.250 nan 0.000 0.499 308 L N 2.267 123.436 121.223 -0.090 0.000 2.601 308 L HA -0.063 4.267 4.340 -0.016 0.000 0.277 308 L C -0.384 176.476 176.870 -0.017 0.000 1.219 308 L CA 0.756 55.559 54.840 -0.061 0.000 0.915 308 L CB 0.106 42.109 42.059 -0.092 0.000 1.160 308 L HN 0.021 nan 8.230 nan 0.000 0.494 309 K N 3.800 124.203 120.400 0.004 0.000 2.143 309 K HA 0.463 4.774 4.320 -0.016 0.000 0.272 309 K C -0.064 176.541 176.600 0.009 0.000 1.001 309 K CA -0.627 55.669 56.287 0.015 0.000 0.915 309 K CB 1.097 33.614 32.500 0.030 0.000 1.047 309 K HN 0.662 nan 8.250 nan 0.000 0.458 310 S N 1.588 117.294 115.700 0.009 0.000 2.687 310 S HA 0.416 4.876 4.470 -0.016 0.000 0.283 310 S C 0.248 174.854 174.600 0.010 0.000 1.170 310 S CA -0.854 57.349 58.200 0.005 0.000 1.008 310 S CB 0.700 63.901 63.200 0.002 0.000 1.026 310 S HN 0.339 nan 8.310 nan 0.000 0.541 311 L N 0.000 121.228 121.223 0.008 0.000 2.949 311 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 311 L CA 0.000 54.846 54.840 0.010 0.000 0.813 311 L CB 0.000 42.065 42.059 0.010 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502