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 1lwf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE LEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKXXXXXX XXKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPXXXNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI YQYVDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLYTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLX KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN RGRQKVVTLT DTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DQSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVSA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.348 177.300 0.079 0.000 1.155 1 P CA 0.000 63.135 63.100 0.059 0.000 0.800 1 P CB 0.000 31.746 31.700 0.076 0.000 0.726 2 I N 0.634 121.249 120.570 0.074 0.000 2.529 2 I HA 0.292 4.470 4.170 0.013 0.000 0.284 2 I C 0.441 176.623 176.117 0.108 0.000 1.082 2 I CA 0.045 61.398 61.300 0.089 0.000 1.406 2 I CB 1.089 39.135 38.000 0.077 0.000 1.405 2 I HN 0.228 nan 8.210 nan 0.000 0.548 3 S N 8.134 123.914 115.700 0.134 0.000 2.545 3 S HA 0.410 4.888 4.470 0.013 0.000 0.275 3 S C -1.877 172.833 174.600 0.183 0.000 1.299 3 S CA -1.233 57.079 58.200 0.187 0.000 1.048 3 S CB 0.920 64.239 63.200 0.198 0.000 0.938 3 S HN 0.515 nan 8.310 nan 0.000 0.496 4 P HA 0.297 nan 4.420 nan 0.000 0.231 4 P C -0.331 177.161 177.300 0.321 0.000 1.833 4 P CA -0.112 63.097 63.100 0.182 0.000 1.023 4 P CB -0.328 31.408 31.700 0.060 0.000 1.643 5 I N -0.019 120.740 120.570 0.313 0.000 2.385 5 I HA 0.235 4.412 4.170 0.013 0.000 0.294 5 I C 0.531 176.735 176.117 0.144 0.000 0.988 5 I CA -0.790 60.663 61.300 0.255 0.000 1.265 5 I CB 1.250 39.305 38.000 0.091 0.000 1.388 5 I HN -0.191 nan 8.210 nan 0.000 0.480 6 E N 4.942 125.215 120.200 0.123 0.000 2.568 6 E HA -0.034 4.324 4.350 0.013 0.000 0.262 6 E C -0.202 176.438 176.600 0.067 0.000 0.961 6 E CA 0.191 56.644 56.400 0.088 0.000 0.945 6 E CB 0.637 30.381 29.700 0.073 0.000 0.924 6 E HN 0.656 nan 8.360 nan 0.000 0.467 7 T N -0.951 113.645 114.554 0.070 0.000 2.868 7 T HA 0.307 4.664 4.350 0.013 0.000 0.292 7 T C 0.357 175.097 174.700 0.067 0.000 1.028 7 T CA -0.943 61.198 62.100 0.068 0.000 1.059 7 T CB 0.997 69.908 68.868 0.072 0.000 0.991 7 T HN 0.096 nan 8.240 nan 0.000 0.531 8 V N 4.883 124.842 119.914 0.075 0.000 2.432 8 V HA 0.316 4.443 4.120 0.013 0.000 0.271 8 V C -1.723 174.435 176.094 0.107 0.000 1.046 8 V CA -1.824 60.530 62.300 0.089 0.000 0.945 8 V CB 0.646 32.535 31.823 0.109 0.000 0.992 8 V HN 0.851 nan 8.190 nan 0.000 0.471 9 P HA 0.156 nan 4.420 nan 0.000 0.270 9 P C -0.623 176.746 177.300 0.115 0.000 1.242 9 P CA 0.258 63.420 63.100 0.104 0.000 0.768 9 P CB 0.969 32.717 31.700 0.081 0.000 0.820 10 V N 4.546 124.542 119.914 0.137 0.000 2.975 10 V HA 0.579 4.706 4.120 0.013 0.000 0.318 10 V C 0.449 176.688 176.094 0.241 0.000 1.077 10 V CA -0.584 61.780 62.300 0.108 0.000 1.000 10 V CB 1.844 33.599 31.823 -0.114 0.000 1.066 10 V HN 0.486 nan 8.190 nan 0.000 0.452 11 K N 1.242 121.773 120.400 0.219 0.000 2.555 11 K HA 0.662 4.990 4.320 0.013 0.000 0.279 11 K C -1.756 175.003 176.600 0.266 0.000 0.986 11 K CA -0.846 55.612 56.287 0.284 0.000 0.880 11 K CB 2.329 34.903 32.500 0.122 0.000 1.474 11 K HN 0.407 nan 8.250 nan 0.000 0.433 12 L N 1.774 123.094 121.223 0.161 0.000 2.357 12 L HA 0.396 4.743 4.340 0.013 0.000 0.273 12 L C 0.138 177.016 176.870 0.014 0.000 1.080 12 L CA -0.767 54.108 54.840 0.057 0.000 0.803 12 L CB 0.817 42.796 42.059 -0.133 0.000 1.174 12 L HN 0.412 nan 8.230 nan 0.000 0.443 13 K N 2.688 123.090 120.400 0.004 0.000 2.591 13 K HA -0.031 4.296 4.320 0.013 0.000 0.280 13 K C -2.123 174.473 176.600 -0.006 0.000 0.964 13 K CA -0.898 55.383 56.287 -0.010 0.000 1.014 13 K CB -0.129 32.368 32.500 -0.005 0.000 0.877 13 K HN 0.360 nan 8.250 nan 0.000 0.502 14 P HA -0.153 nan 4.420 nan 0.000 0.257 14 P C 0.143 177.446 177.300 0.006 0.000 1.153 14 P CA 0.811 63.912 63.100 0.001 0.000 0.762 14 P CB 0.033 31.733 31.700 -0.001 0.000 0.743 15 G N 2.162 110.969 108.800 0.012 0.000 2.372 15 G HA2 -0.227 3.740 3.960 0.013 0.000 0.297 15 G HA3 -0.227 3.740 3.960 0.013 0.000 0.297 15 G C -0.248 174.660 174.900 0.014 0.000 1.005 15 G CA 0.339 45.450 45.100 0.017 0.000 1.173 15 G HN 0.551 nan 8.290 nan 0.000 0.511 16 M N -0.433 119.169 119.600 0.003 0.000 2.775 16 M HA 0.787 5.274 4.480 0.013 0.000 0.296 16 M C -0.733 175.558 176.300 -0.014 0.000 1.248 16 M CA -0.845 54.453 55.300 -0.004 0.000 0.800 16 M CB 1.935 34.524 32.600 -0.018 0.000 1.765 16 M HN 0.135 nan 8.290 nan 0.000 0.472 17 D N -0.638 119.755 120.400 -0.012 0.000 2.661 17 D HA 0.491 5.138 4.640 0.013 0.000 0.228 17 D C -0.714 175.567 176.300 -0.032 0.000 1.183 17 D CA -0.129 53.880 54.000 0.015 0.000 0.844 17 D CB 1.916 42.800 40.800 0.141 0.000 1.555 17 D HN 0.763 nan 8.370 nan 0.000 0.453 18 G N 1.517 110.238 108.800 -0.132 0.000 2.670 18 G HA2 0.193 4.160 3.960 0.013 0.000 0.233 18 G HA3 0.193 4.160 3.960 0.013 0.000 0.233 18 G C -2.353 172.650 174.900 0.171 0.000 1.251 18 G CA -0.487 44.432 45.100 -0.302 0.000 0.849 18 G HN 0.278 nan 8.290 nan 0.000 0.588 19 P HA 0.240 nan 4.420 nan 0.000 0.271 19 P C -0.462 177.024 177.300 0.310 0.000 1.216 19 P CA 0.150 63.378 63.100 0.214 0.000 0.771 19 P CB 0.679 32.489 31.700 0.183 0.000 0.864 20 K N 1.866 122.397 120.400 0.219 0.000 2.954 20 K HA 0.328 4.656 4.320 0.013 0.000 0.171 20 K C -0.959 175.721 176.600 0.133 0.000 1.079 20 K CA -0.344 56.047 56.287 0.173 0.000 0.908 20 K CB 0.773 33.351 32.500 0.129 0.000 1.142 20 K HN 0.150 nan 8.250 nan 0.000 0.613 21 V N 1.617 121.618 119.914 0.146 0.000 2.713 21 V HA 0.400 4.528 4.120 0.013 0.000 0.307 21 V C -0.251 175.931 176.094 0.147 0.000 1.052 21 V CA -0.873 61.510 62.300 0.140 0.000 0.967 21 V CB 1.668 33.577 31.823 0.143 0.000 1.019 21 V HN 0.453 nan 8.190 nan 0.000 0.459 22 K N 2.365 122.865 120.400 0.167 0.000 2.324 22 K HA 0.703 5.031 4.320 0.013 0.000 0.253 22 K C -0.894 175.885 176.600 0.297 0.000 0.932 22 K CA -0.736 55.667 56.287 0.194 0.000 0.799 22 K CB 2.126 34.722 32.500 0.159 0.000 1.154 22 K HN 0.611 nan 8.250 nan 0.000 0.425 23 Q N 3.443 123.391 119.800 0.247 0.000 2.331 23 Q HA 0.271 4.619 4.340 0.013 0.000 0.267 23 Q C -0.624 175.497 176.000 0.202 0.000 1.006 23 Q CA -0.828 55.075 55.803 0.167 0.000 0.818 23 Q CB 0.744 29.506 28.738 0.040 0.000 1.276 23 Q HN 0.981 nan 8.270 nan 0.000 0.450 24 W N 3.191 124.493 121.300 0.003 0.000 2.780 24 W HA 0.393 5.061 4.660 0.013 0.000 0.272 24 W C -1.704 174.807 176.519 -0.014 0.000 1.116 24 W CA 0.189 57.532 57.345 -0.004 0.000 1.600 24 W CB -1.770 27.687 29.460 -0.004 0.000 1.086 24 W HN 0.484 nan 8.180 nan 0.000 0.584 25 P HA 0.729 nan 4.420 nan 0.000 0.328 25 P C -1.402 175.719 177.300 -0.297 0.000 1.359 25 P CA -0.381 62.598 63.100 -0.201 0.000 1.283 25 P CB 3.667 35.312 31.700 -0.090 0.000 2.072 26 L N -0.442 120.674 121.223 -0.178 0.000 2.622 26 L HA 0.360 4.708 4.340 0.013 0.000 0.258 26 L C -0.037 176.773 176.870 -0.099 0.000 0.996 26 L CA -0.642 54.095 54.840 -0.171 0.000 0.858 26 L CB 2.581 44.540 42.059 -0.166 0.000 1.449 26 L HN 0.386 nan 8.230 nan 0.000 0.411 27 T N -0.208 114.293 114.554 -0.089 0.000 2.734 27 T HA -0.057 4.300 4.350 0.013 0.000 0.314 27 T C 1.107 175.784 174.700 -0.038 0.000 1.057 27 T CA -0.009 62.058 62.100 -0.056 0.000 1.047 27 T CB 0.809 69.645 68.868 -0.052 0.000 0.991 27 T HN 0.765 nan 8.240 nan 0.000 0.540 28 E N 0.332 120.517 120.200 -0.025 0.000 2.153 28 E HA -0.201 4.157 4.350 0.013 0.000 0.194 28 E C 1.739 178.330 176.600 -0.015 0.000 0.988 28 E CA 1.014 57.405 56.400 -0.015 0.000 0.811 28 E CB 0.116 29.809 29.700 -0.011 0.000 0.746 28 E HN 0.516 nan 8.360 nan 0.000 0.466 29 E N 0.981 121.170 120.200 -0.019 0.000 2.015 29 E HA -0.136 4.222 4.350 0.013 0.000 0.191 29 E C 2.037 178.626 176.600 -0.019 0.000 0.991 29 E CA 0.966 57.356 56.400 -0.017 0.000 0.802 29 E CB -0.077 29.612 29.700 -0.019 0.000 0.759 29 E HN 0.253 nan 8.360 nan 0.000 0.447 30 K N 0.326 120.708 120.400 -0.030 0.000 2.211 30 K HA -0.101 4.227 4.320 0.013 0.000 0.204 30 K C 2.206 178.794 176.600 -0.021 0.000 1.047 30 K CA 0.903 57.169 56.287 -0.034 0.000 0.935 30 K CB -0.106 32.355 32.500 -0.066 0.000 0.728 30 K HN 0.177 nan 8.250 nan 0.000 0.452 31 I N 0.708 121.268 120.570 -0.017 0.000 2.480 31 I HA -0.195 3.982 4.170 0.013 0.000 0.251 31 I C 2.088 178.213 176.117 0.013 0.000 1.124 31 I CA 0.887 62.188 61.300 0.001 0.000 1.444 31 I CB -0.076 37.924 38.000 -0.001 0.000 1.098 31 I HN 0.087 nan 8.210 nan 0.000 0.428 32 K N 1.222 121.625 120.400 0.005 0.000 2.002 32 K HA -0.147 4.180 4.320 0.013 0.000 0.209 32 K C 2.288 178.894 176.600 0.010 0.000 1.048 32 K CA 1.564 57.856 56.287 0.008 0.000 0.930 32 K CB -0.276 32.224 32.500 0.001 0.000 0.714 32 K HN 0.267 nan 8.250 nan 0.000 0.438 33 A N 1.929 124.752 122.820 0.004 0.000 1.837 33 A HA -0.209 4.119 4.320 0.013 0.000 0.216 33 A C 2.183 179.772 177.584 0.009 0.000 1.210 33 A CA 1.592 53.630 52.037 0.001 0.000 0.632 33 A CB -1.104 17.894 19.000 -0.003 0.000 0.843 33 A HN 0.207 nan 8.150 nan 0.000 0.448 34 L N -0.391 120.843 121.223 0.018 0.000 2.064 34 L HA -0.282 4.065 4.340 0.013 0.000 0.216 34 L C 2.559 179.460 176.870 0.052 0.000 1.077 34 L CA 1.718 56.579 54.840 0.035 0.000 0.766 34 L CB -0.865 41.230 42.059 0.059 0.000 0.890 34 L HN 0.313 nan 8.230 nan 0.000 0.435 35 V N -0.352 119.599 119.914 0.061 0.000 2.332 35 V HA -0.290 3.837 4.120 0.013 0.000 0.248 35 V C 2.363 178.492 176.094 0.058 0.000 1.055 35 V CA 2.006 64.355 62.300 0.082 0.000 1.038 35 V CB -0.538 31.324 31.823 0.064 0.000 0.651 35 V HN 0.487 nan 8.190 nan 0.000 0.450 36 E N -0.177 120.040 120.200 0.028 0.000 2.006 36 E HA -0.199 4.159 4.350 0.013 0.000 0.192 36 E C 2.181 178.777 176.600 -0.007 0.000 0.993 36 E CA 1.479 57.885 56.400 0.011 0.000 0.808 36 E CB -0.285 29.415 29.700 0.000 0.000 0.764 36 E HN 0.414 nan 8.360 nan 0.000 0.449 37 I N 1.451 122.009 120.570 -0.020 0.000 2.091 37 I HA -0.394 3.783 4.170 0.013 0.000 0.240 37 I C 2.570 178.642 176.117 -0.076 0.000 1.046 37 I CA 1.305 62.575 61.300 -0.049 0.000 1.306 37 I CB -0.827 37.144 38.000 -0.047 0.000 1.018 37 I HN 0.275 nan 8.210 nan 0.000 0.404 38 C N -0.143 119.105 119.300 -0.087 0.000 2.376 38 C HA -0.254 4.214 4.460 0.013 0.000 0.275 38 C C 2.904 177.795 174.990 -0.165 0.000 1.200 38 C CA 1.847 60.736 59.018 -0.215 0.000 1.756 38 C CB -1.560 26.019 27.740 -0.268 0.000 2.050 38 C HN 0.586 nan 8.230 nan 0.000 0.460 39 T N 0.294 114.837 114.554 -0.018 0.000 2.760 39 T HA -0.253 4.105 4.350 0.013 0.000 0.269 39 T C 1.515 176.214 174.700 -0.002 0.000 1.047 39 T CA 2.046 64.171 62.100 0.042 0.000 1.139 39 T CB -0.342 68.559 68.868 0.055 0.000 0.855 39 T HN 0.689 nan 8.240 nan 0.000 0.471 40 E N 1.362 121.540 120.200 -0.037 0.000 2.006 40 E HA -0.054 4.303 4.350 0.013 0.000 0.192 40 E C 2.083 178.651 176.600 -0.054 0.000 0.993 40 E CA 1.097 57.470 56.400 -0.046 0.000 0.808 40 E CB -0.620 29.042 29.700 -0.064 0.000 0.764 40 E HN 0.477 nan 8.360 nan 0.000 0.449 41 L N 0.584 121.757 121.223 -0.084 0.000 2.013 41 L HA -0.224 4.123 4.340 0.013 0.000 0.212 41 L C 2.673 179.514 176.870 -0.047 0.000 1.073 41 L CA 1.769 56.566 54.840 -0.072 0.000 0.753 41 L CB -1.006 40.992 42.059 -0.101 0.000 0.890 41 L HN 0.271 nan 8.230 nan 0.000 0.432 42 E N 1.758 121.915 120.200 -0.072 0.000 2.113 42 E HA -0.329 4.029 4.350 0.013 0.000 0.210 42 E C 2.008 178.635 176.600 0.045 0.000 1.040 42 E CA 2.723 59.136 56.400 0.021 0.000 0.847 42 E CB -0.252 29.513 29.700 0.108 0.000 0.755 42 E HN 0.603 nan 8.360 nan 0.000 0.459 43 K N -0.040 120.375 120.400 0.025 0.000 2.062 43 K HA -0.108 4.219 4.320 0.013 0.000 0.205 43 K C 2.098 178.706 176.600 0.013 0.000 1.051 43 K CA 1.475 57.776 56.287 0.022 0.000 0.941 43 K CB -0.311 32.196 32.500 0.012 0.000 0.719 43 K HN 0.185 nan 8.250 nan 0.000 0.440 44 E N 0.244 120.444 120.200 0.001 0.000 2.267 44 E HA -0.105 4.253 4.350 0.013 0.000 0.197 44 E C 0.984 177.597 176.600 0.021 0.000 0.998 44 E CA 0.835 57.236 56.400 0.002 0.000 0.830 44 E CB -0.124 29.567 29.700 -0.014 0.000 0.751 44 E HN 0.744 nan 8.360 nan 0.000 0.491 45 G N 0.760 109.578 108.800 0.030 0.000 2.195 45 G HA2 -0.274 3.694 3.960 0.013 0.000 0.224 45 G HA3 -0.274 3.694 3.960 0.013 0.000 0.224 45 G C 0.997 175.930 174.900 0.056 0.000 0.990 45 G CA 0.448 45.575 45.100 0.044 0.000 0.639 45 G HN 0.058 nan 8.290 nan 0.000 0.514 46 K N 0.496 120.930 120.400 0.058 0.000 2.063 46 K HA 0.141 4.469 4.320 0.013 0.000 0.208 46 K C 1.681 178.303 176.600 0.037 0.000 1.048 46 K CA 1.906 58.249 56.287 0.092 0.000 0.928 46 K CB -0.226 32.363 32.500 0.149 0.000 0.713 46 K HN 0.913 nan 8.250 nan 0.000 0.442 47 I N -4.467 116.097 120.570 -0.011 0.000 3.206 47 I HA 0.525 4.702 4.170 0.013 0.000 0.313 47 I C -0.702 175.479 176.117 0.108 0.000 1.103 47 I CA -1.006 60.288 61.300 -0.010 0.000 0.985 47 I CB 2.563 40.474 38.000 -0.148 0.000 1.240 47 I HN -0.286 nan 8.210 nan 0.000 0.464 48 S N 0.549 116.378 115.700 0.214 0.000 2.579 48 S HA 0.452 4.930 4.470 0.013 0.000 0.272 48 S C -1.174 173.576 174.600 0.250 0.000 1.141 48 S CA -1.074 57.267 58.200 0.235 0.000 0.843 48 S CB 2.061 65.327 63.200 0.111 0.000 1.122 48 S HN 0.472 nan 8.310 nan 0.000 0.468 49 K N 2.042 122.464 120.400 0.037 0.000 2.234 49 K HA 0.512 4.839 4.320 0.013 0.000 0.282 49 K C -0.264 176.246 176.600 -0.149 0.000 1.039 49 K CA -0.194 55.938 56.287 -0.258 0.000 0.928 49 K CB 0.559 32.854 32.500 -0.343 0.000 1.039 49 K HN 0.656 nan 8.250 nan 0.000 0.470 50 I N -2.118 118.344 120.570 -0.180 0.000 2.846 50 I HA 0.684 4.861 4.170 0.013 0.000 0.307 50 I C 0.297 176.339 176.117 -0.125 0.000 1.053 50 I CA -0.755 60.477 61.300 -0.112 0.000 1.050 50 I CB 2.293 40.247 38.000 -0.077 0.000 1.239 50 I HN 0.634 nan 8.210 nan 0.000 0.439 51 G N 2.162 110.910 108.800 -0.088 0.000 2.861 51 G HA2 0.323 4.291 3.960 0.013 0.000 0.160 51 G HA3 0.323 4.291 3.960 0.013 0.000 0.160 51 G C -1.515 173.345 174.900 -0.066 0.000 1.570 51 G CA 0.001 45.051 45.100 -0.084 0.000 0.925 51 G HN 0.537 nan 8.290 nan 0.000 0.754 52 P HA -0.153 nan 4.420 nan 0.000 0.216 52 P C 1.179 178.447 177.300 -0.053 0.000 1.151 52 P CA 1.896 64.966 63.100 -0.049 0.000 0.953 52 P CB 0.035 31.711 31.700 -0.040 0.000 0.789 53 E N -1.507 118.662 120.200 -0.052 0.000 2.423 53 E HA 0.022 4.380 4.350 0.013 0.000 0.198 53 E C -0.014 176.538 176.600 -0.080 0.000 1.038 53 E CA -0.123 56.241 56.400 -0.061 0.000 1.011 53 E CB -0.686 28.986 29.700 -0.045 0.000 1.118 53 E HN 0.190 nan 8.360 nan 0.000 0.451 54 N N 2.692 121.344 118.700 -0.079 0.000 2.609 54 N HA 0.131 4.878 4.740 0.013 0.000 0.234 54 N C -1.784 173.631 175.510 -0.159 0.000 1.001 54 N CA -1.582 51.420 53.050 -0.079 0.000 0.926 54 N CB 1.515 40.005 38.487 0.006 0.000 1.130 54 N HN 0.038 nan 8.380 nan 0.000 0.510 55 P HA 0.048 nan 4.420 nan 0.000 0.249 55 P C -0.643 176.434 177.300 -0.371 0.000 1.241 55 P CA 0.262 63.120 63.100 -0.404 0.000 0.781 55 P CB -0.013 31.389 31.700 -0.496 0.000 1.088 56 Y N 0.685 121.017 120.300 0.053 0.000 2.453 56 Y HA 0.575 5.133 4.550 0.013 0.000 0.326 56 Y C 0.947 176.902 175.900 0.092 0.000 1.186 56 Y CA -0.771 57.383 58.100 0.090 0.000 1.200 56 Y CB 0.824 39.362 38.460 0.131 0.000 1.247 56 Y HN -0.099 nan 8.280 nan 0.000 0.482 57 N N -1.351 117.517 118.700 0.280 0.000 3.185 57 N HA 0.634 5.381 4.740 0.013 0.000 0.238 57 N C -2.062 173.569 175.510 0.202 0.000 1.451 57 N CA -0.506 52.674 53.050 0.216 0.000 0.888 57 N CB 1.763 40.343 38.487 0.154 0.000 1.413 57 N HN 0.609 nan 8.380 nan 0.000 0.511 58 T N 1.169 115.839 114.554 0.192 0.000 2.932 58 T HA 0.475 4.833 4.350 0.013 0.000 0.318 58 T C -3.034 171.750 174.700 0.140 0.000 1.265 58 T CA -0.709 61.468 62.100 0.129 0.000 1.036 58 T CB 2.134 71.013 68.868 0.019 0.000 1.209 58 T HN 0.438 nan 8.240 nan 0.000 0.484 59 P HA 0.244 nan 4.420 nan 0.000 0.267 59 P C -0.672 176.806 177.300 0.296 0.000 1.209 59 P CA -0.159 63.080 63.100 0.232 0.000 0.763 59 P CB 0.473 32.381 31.700 0.347 0.000 0.816 60 V N 5.163 125.244 119.914 0.279 0.000 2.617 60 V HA 0.451 4.578 4.120 0.013 0.000 0.298 60 V C 0.440 176.798 176.094 0.440 0.000 1.048 60 V CA -0.336 62.136 62.300 0.287 0.000 0.964 60 V CB 0.798 32.734 31.823 0.187 0.000 1.004 60 V HN 0.455 nan 8.190 nan 0.000 0.466 61 F N 0.775 120.692 119.950 -0.056 0.000 2.679 61 F HA 0.855 5.390 4.527 0.013 0.000 0.341 61 F C 0.169 175.945 175.800 -0.040 0.000 1.095 61 F CA -1.094 56.874 58.000 -0.052 0.000 1.004 61 F CB 2.100 41.068 39.000 -0.052 0.000 1.388 61 F HN 0.545 nan 8.300 nan 0.000 0.505 62 A N 1.800 124.698 122.820 0.131 0.000 2.442 62 A HA 0.750 5.077 4.320 0.013 0.000 0.284 62 A C -1.428 176.192 177.584 0.061 0.000 1.058 62 A CA -0.306 51.765 52.037 0.058 0.000 0.738 62 A CB 0.688 19.686 19.000 -0.003 0.000 1.242 62 A HN 0.630 nan 8.150 nan 0.000 0.421 63 I N 2.564 123.170 120.570 0.059 0.000 2.436 63 I HA 0.367 4.545 4.170 0.013 0.000 0.289 63 I C 0.037 176.167 176.117 0.021 0.000 1.010 63 I CA -0.439 60.890 61.300 0.048 0.000 1.098 63 I CB 2.303 40.340 38.000 0.060 0.000 1.266 63 I HN 0.653 nan 8.210 nan 0.000 0.434 74 L N 1.691 122.950 121.223 0.060 0.000 2.565 74 L HA 0.522 4.870 4.340 0.013 0.000 0.261 74 L C -2.061 174.775 176.870 -0.057 0.000 0.932 74 L CA -0.373 54.474 54.840 0.012 0.000 0.878 74 L CB 2.212 44.256 42.059 -0.024 0.000 1.333 74 L HN 0.383 nan 8.230 nan 0.000 0.409 75 V N 2.815 122.650 119.914 -0.130 0.000 2.487 75 V HA 0.490 4.618 4.120 0.013 0.000 0.298 75 V C -0.957 174.834 176.094 -0.505 0.000 1.028 75 V CA -0.586 61.514 62.300 -0.332 0.000 0.860 75 V CB 1.748 33.313 31.823 -0.430 0.000 0.991 75 V HN 0.759 nan 8.190 nan 0.000 0.427 76 D N 2.648 122.731 120.400 -0.528 0.000 2.317 76 D HA 0.461 5.109 4.640 0.013 0.000 0.234 76 D C 0.048 176.128 176.300 -0.367 0.000 1.112 76 D CA -0.186 53.582 54.000 -0.388 0.000 0.840 76 D CB 0.901 41.487 40.800 -0.355 0.000 1.078 76 D HN 0.407 nan 8.370 nan 0.000 0.486 77 F N 2.194 122.148 119.950 0.006 0.000 2.660 77 F HA 0.266 4.800 4.527 0.013 0.000 0.302 77 F C 2.162 178.009 175.800 0.077 0.000 1.103 77 F CA -0.453 57.593 58.000 0.076 0.000 1.340 77 F CB 0.102 39.185 39.000 0.138 0.000 1.048 77 F HN 0.265 nan 8.300 nan 0.000 0.551 78 R N 0.583 121.174 120.500 0.152 0.000 2.159 78 R HA -0.293 4.055 4.340 0.013 0.000 0.252 78 R C 1.974 178.343 176.300 0.115 0.000 1.144 78 R CA 2.224 58.383 56.100 0.098 0.000 0.961 78 R CB -0.349 29.975 30.300 0.039 0.000 0.877 78 R HN 0.251 nan 8.270 nan 0.000 0.444 79 E N 0.546 120.820 120.200 0.123 0.000 2.076 79 E HA -0.113 4.245 4.350 0.013 0.000 0.190 79 E C 1.774 178.469 176.600 0.159 0.000 0.979 79 E CA 0.588 57.061 56.400 0.121 0.000 0.807 79 E CB -0.213 29.553 29.700 0.111 0.000 0.761 79 E HN 0.129 nan 8.360 nan 0.000 0.454 80 L N 1.195 122.561 121.223 0.239 0.000 2.012 80 L HA -0.201 4.147 4.340 0.013 0.000 0.210 80 L C 1.538 178.590 176.870 0.303 0.000 1.073 80 L CA 1.936 56.953 54.840 0.295 0.000 0.748 80 L CB -0.921 41.420 42.059 0.471 0.000 0.891 80 L HN 0.139 nan 8.230 nan 0.000 0.431 81 N N 0.246 119.121 118.700 0.291 0.000 2.094 81 N HA -0.232 4.516 4.740 0.013 0.000 0.191 81 N C 1.731 177.302 175.510 0.102 0.000 1.023 81 N CA 1.759 54.905 53.050 0.160 0.000 0.857 81 N CB -0.339 38.191 38.487 0.071 0.000 1.013 81 N HN 0.501 nan 8.380 nan 0.000 0.426 82 K N 0.699 121.156 120.400 0.094 0.000 2.147 82 K HA -0.046 4.282 4.320 0.013 0.000 0.205 82 K C 1.461 178.098 176.600 0.061 0.000 1.049 82 K CA 0.977 57.301 56.287 0.062 0.000 0.936 82 K CB -0.042 32.492 32.500 0.057 0.000 0.722 82 K HN 0.285 nan 8.250 nan 0.000 0.446 83 R N 0.504 121.054 120.500 0.082 0.000 2.356 83 R HA 0.100 4.448 4.340 0.013 0.000 0.234 83 R C -0.053 176.298 176.300 0.086 0.000 0.929 83 R CA 0.145 56.278 56.100 0.054 0.000 1.084 83 R CB 0.392 30.703 30.300 0.018 0.000 1.105 83 R HN -0.075 nan 8.270 nan 0.000 0.515 84 T N 2.273 116.913 114.554 0.144 0.000 2.837 84 T HA 0.097 4.454 4.350 0.013 0.000 0.285 84 T C 0.018 174.755 174.700 0.060 0.000 0.984 84 T CA -0.727 61.498 62.100 0.209 0.000 1.049 84 T CB 1.551 70.614 68.868 0.324 0.000 0.947 84 T HN 0.269 nan 8.240 nan 0.000 0.472 85 Q N 2.283 122.065 119.800 -0.030 0.000 2.523 85 Q HA 0.025 4.372 4.340 0.013 0.000 0.283 85 Q C -0.902 174.899 176.000 -0.333 0.000 1.140 85 Q CA 0.181 55.856 55.803 -0.213 0.000 0.981 85 Q CB 0.199 28.726 28.738 -0.352 0.000 1.310 85 Q HN 0.476 nan 8.270 nan 0.000 0.483 86 D N 0.392 120.624 120.400 -0.279 0.000 2.283 86 D HA 0.400 5.047 4.640 0.013 0.000 0.248 86 D C -1.034 175.067 176.300 -0.333 0.000 1.072 86 D CA -0.124 53.780 54.000 -0.160 0.000 0.929 86 D CB 0.595 41.369 40.800 -0.044 0.000 1.182 86 D HN 0.342 nan 8.370 nan 0.000 0.433 87 F N -0.113 119.811 119.950 -0.044 0.000 2.697 87 F HA 0.397 4.931 4.527 0.013 0.000 0.386 87 F C -0.212 175.672 175.800 0.140 0.000 1.154 87 F CA -1.079 56.926 58.000 0.008 0.000 1.108 87 F CB 0.550 39.498 39.000 -0.086 0.000 1.429 87 F HN 0.275 nan 8.300 nan 0.000 0.509 88 W N 2.684 124.069 121.300 0.143 0.000 2.388 88 W HA 0.238 4.906 4.660 0.013 0.000 0.308 88 W C -0.490 176.052 176.519 0.039 0.000 1.263 88 W CA -0.722 56.656 57.345 0.056 0.000 1.286 88 W CB 0.493 29.975 29.460 0.036 0.000 1.294 88 W HN 0.555 nan 8.180 nan 0.000 0.493 89 E N 3.152 122.868 120.200 -0.806 0.000 3.056 89 E HA -0.185 4.172 4.350 0.013 0.000 0.264 89 E C 0.821 176.970 176.600 -0.752 0.000 0.899 89 E CA -0.075 55.825 56.400 -0.833 0.000 0.966 89 E CB 1.011 30.088 29.700 -1.038 0.000 0.913 89 E HN 0.412 nan 8.360 nan 0.000 0.522 90 V N 3.436 123.114 119.914 -0.393 0.000 2.867 90 V HA -0.191 3.936 4.120 0.013 0.000 0.260 90 V C 0.754 176.725 176.094 -0.206 0.000 1.099 90 V CA 1.535 63.683 62.300 -0.254 0.000 1.122 90 V CB -0.771 30.950 31.823 -0.170 0.000 0.708 90 V HN 0.887 nan 8.190 nan 0.000 0.490 91 Q N -0.953 118.693 119.800 -0.256 0.000 2.698 91 Q HA -0.193 4.155 4.340 0.013 0.000 0.196 91 Q C -0.038 175.929 176.000 -0.054 0.000 1.408 91 Q CA 0.358 56.068 55.803 -0.155 0.000 0.519 91 Q CB -0.726 27.956 28.738 -0.094 0.000 0.672 91 Q HN 0.420 nan 8.270 nan 0.000 0.319 92 L N 3.697 124.890 121.223 -0.050 0.000 2.551 92 L HA 0.202 4.550 4.340 0.013 0.000 0.228 92 L C 1.120 178.004 176.870 0.023 0.000 1.153 92 L CA 2.005 56.840 54.840 -0.009 0.000 0.851 92 L CB -0.133 41.910 42.059 -0.026 0.000 0.959 92 L HN 0.550 nan 8.230 nan 0.000 0.451 93 G N 0.854 109.670 108.800 0.027 0.000 2.272 93 G HA2 0.327 4.295 3.960 0.013 0.000 0.247 93 G HA3 0.327 4.295 3.960 0.013 0.000 0.247 93 G C -0.360 174.594 174.900 0.089 0.000 1.272 93 G CA -0.202 44.923 45.100 0.042 0.000 0.921 93 G HN 0.058 nan 8.290 nan 0.000 0.495 94 I N 3.668 124.277 120.570 0.065 0.000 2.465 94 I HA 0.336 4.514 4.170 0.013 0.000 0.291 94 I C -1.983 174.175 176.117 0.069 0.000 1.014 94 I CA -3.150 58.214 61.300 0.105 0.000 1.093 94 I CB 1.713 39.727 38.000 0.023 0.000 1.267 94 I HN 0.294 nan 8.210 nan 0.000 0.431 95 P HA 0.117 nan 4.420 nan 0.000 0.265 95 P C -0.836 176.486 177.300 0.035 0.000 1.193 95 P CA 0.267 63.286 63.100 -0.134 0.000 0.765 95 P CB 0.245 31.632 31.700 -0.521 0.000 0.823 96 H N 3.494 122.477 119.070 -0.146 0.000 2.457 96 H HA 0.275 4.839 4.556 0.013 0.000 0.335 96 H C -1.659 173.518 175.328 -0.251 0.000 1.115 96 H CA -2.005 53.949 56.048 -0.157 0.000 1.219 96 H CB 1.306 30.936 29.762 -0.221 0.000 1.471 96 H HN 0.260 nan 8.280 nan 0.000 0.491 97 P HA -0.291 nan 4.420 nan 0.000 0.217 97 P C 0.931 178.185 177.300 -0.077 0.000 1.162 97 P CA 2.611 65.421 63.100 -0.483 0.000 0.901 97 P CB -0.067 30.914 31.700 -1.199 0.000 0.793 98 A N -0.974 121.878 122.820 0.053 0.000 2.186 98 A HA -0.066 4.262 4.320 0.013 0.000 0.219 98 A C 2.303 180.100 177.584 0.356 0.000 1.159 98 A CA 1.868 54.087 52.037 0.304 0.000 0.680 98 A CB -1.571 17.647 19.000 0.363 0.000 0.787 98 A HN 0.340 nan 8.150 nan 0.000 0.467 99 G N -0.496 108.344 108.800 0.068 0.000 2.426 99 G HA2 0.211 4.179 3.960 0.013 0.000 0.214 99 G HA3 0.211 4.179 3.960 0.013 0.000 0.214 99 G C 0.733 175.724 174.900 0.153 0.000 1.156 99 G CA -0.089 44.966 45.100 -0.075 0.000 0.802 99 G HN 0.426 nan 8.290 nan 0.000 0.534 100 L N 0.383 121.669 121.223 0.106 0.000 2.516 100 L HA 0.178 4.525 4.340 0.013 0.000 0.288 100 L C 0.044 176.984 176.870 0.116 0.000 1.246 100 L CA 0.480 55.317 54.840 -0.006 0.000 0.844 100 L CB 0.294 42.191 42.059 -0.271 0.000 1.106 100 L HN 0.071 nan 8.230 nan 0.000 0.509 101 K N 1.732 122.111 120.400 -0.035 0.000 2.292 101 K HA 0.285 4.613 4.320 0.013 0.000 0.257 101 K C -0.635 175.892 176.600 -0.120 0.000 0.940 101 K CA -0.956 55.355 56.287 0.040 0.000 0.811 101 K CB 2.039 34.578 32.500 0.065 0.000 1.120 101 K HN 0.334 nan 8.250 nan 0.000 0.428 102 K N 2.667 123.072 120.400 0.008 0.000 2.586 102 K HA -0.081 4.246 4.320 0.013 0.000 0.280 102 K C -0.471 176.110 176.600 -0.032 0.000 0.972 102 K CA 0.744 57.043 56.287 0.020 0.000 1.040 102 K CB 0.466 33.056 32.500 0.150 0.000 0.870 102 K HN 0.284 nan 8.250 nan 0.000 0.497 103 K N 3.169 123.545 120.400 -0.041 0.000 2.409 103 K HA 0.257 4.585 4.320 0.013 0.000 0.252 103 K C 0.223 176.810 176.600 -0.022 0.000 1.036 103 K CA -0.762 55.505 56.287 -0.033 0.000 0.871 103 K CB 1.365 33.836 32.500 -0.049 0.000 1.374 103 K HN 0.517 nan 8.250 nan 0.000 0.459 104 K N 0.397 120.769 120.400 -0.046 0.000 2.099 104 K HA 0.111 4.439 4.320 0.013 0.000 0.203 104 K C 0.322 176.858 176.600 -0.108 0.000 1.047 104 K CA 0.684 56.936 56.287 -0.059 0.000 0.963 104 K CB 0.327 32.794 32.500 -0.056 0.000 0.759 104 K HN 0.642 nan 8.250 nan 0.000 0.451 105 S N -0.167 115.401 115.700 -0.221 0.000 2.607 105 S HA 0.537 5.014 4.470 0.013 0.000 0.273 105 S C -1.182 173.259 174.600 -0.266 0.000 1.148 105 S CA -1.039 56.988 58.200 -0.288 0.000 0.833 105 S CB 2.441 65.369 63.200 -0.453 0.000 1.130 105 S HN 0.004 nan 8.310 nan 0.000 0.470 106 V N 0.567 120.477 119.914 -0.006 0.000 2.737 106 V HA 0.695 4.823 4.120 0.013 0.000 0.298 106 V C -0.923 175.450 176.094 0.465 0.000 1.163 106 V CA -0.127 62.330 62.300 0.261 0.000 0.925 106 V CB 1.316 33.290 31.823 0.250 0.000 1.037 106 V HN 1.219 nan 8.190 nan 0.000 0.433 107 T N 3.758 118.577 114.554 0.442 0.000 2.936 107 T HA 0.734 5.091 4.350 0.013 0.000 0.282 107 T C -0.296 174.454 174.700 0.084 0.000 1.003 107 T CA -0.408 61.896 62.100 0.339 0.000 1.005 107 T CB 1.930 70.928 68.868 0.218 0.000 1.097 107 T HN 1.559 nan 8.240 nan 0.000 0.532 108 V N 2.204 122.040 119.914 -0.129 0.000 2.380 108 V HA 0.507 4.634 4.120 0.013 0.000 0.286 108 V C -1.411 174.519 176.094 -0.273 0.000 1.015 108 V CA -0.974 61.061 62.300 -0.442 0.000 0.834 108 V CB 0.342 31.612 31.823 -0.922 0.000 1.009 108 V HN 0.694 nan 8.190 nan 0.000 0.428 109 L N 5.754 126.835 121.223 -0.236 0.000 2.319 109 L HA 0.475 4.823 4.340 0.013 0.000 0.280 109 L C 0.156 176.913 176.870 -0.188 0.000 1.099 109 L CA 0.365 55.099 54.840 -0.177 0.000 0.828 109 L CB 0.983 42.938 42.059 -0.174 0.000 1.150 109 L HN 0.794 nan 8.230 nan 0.000 0.442 110 D N 2.063 122.383 120.400 -0.133 0.000 2.359 110 D HA 0.295 4.942 4.640 0.013 0.000 0.230 110 D C 0.927 177.190 176.300 -0.061 0.000 1.118 110 D CA -0.545 53.396 54.000 -0.099 0.000 0.844 110 D CB 1.198 41.965 40.800 -0.055 0.000 1.059 110 D HN 0.266 nan 8.370 nan 0.000 0.493 111 V N 3.174 123.058 119.914 -0.049 0.000 2.221 111 V HA 0.208 4.335 4.120 0.013 0.000 0.242 111 V C 1.985 178.093 176.094 0.023 0.000 1.041 111 V CA 1.450 63.748 62.300 -0.004 0.000 0.995 111 V CB -1.702 30.158 31.823 0.061 0.000 0.635 111 V HN 0.828 nan 8.190 nan 0.000 0.448 112 G N 1.517 110.312 108.800 -0.007 0.000 4.766 112 G HA2 -0.447 3.521 3.960 0.013 0.000 0.314 112 G HA3 -0.447 3.521 3.960 0.013 0.000 0.314 112 G C 0.798 175.690 174.900 -0.012 0.000 1.427 112 G CA 0.683 45.787 45.100 0.006 0.000 1.024 112 G HN 0.773 nan 8.290 nan 0.000 0.754 113 D N 2.746 123.126 120.400 -0.033 0.000 2.322 113 D HA 0.003 4.650 4.640 0.013 0.000 0.210 113 D C 2.319 178.467 176.300 -0.253 0.000 0.983 113 D CA 2.268 56.183 54.000 -0.142 0.000 0.902 113 D CB -0.850 39.916 40.800 -0.057 0.000 0.905 113 D HN 1.441 nan 8.370 nan 0.000 0.483 114 A N 2.227 124.945 122.820 -0.170 0.000 2.444 114 A HA -0.391 3.936 4.320 0.013 0.000 0.267 114 A C 2.022 179.406 177.584 -0.333 0.000 2.810 114 A CA 3.354 55.211 52.037 -0.301 0.000 1.029 114 A CB -1.990 16.504 19.000 -0.844 0.000 0.520 114 A HN 0.547 nan 8.150 nan 0.000 0.443 115 Y N -3.168 116.771 120.300 -0.602 0.000 2.053 115 Y HA -0.178 4.380 4.550 0.013 0.000 0.277 115 Y C 2.180 178.068 175.900 -0.019 0.000 1.159 115 Y CA 1.626 59.568 58.100 -0.264 0.000 1.125 115 Y CB -1.248 37.029 38.460 -0.305 0.000 0.969 115 Y HN 0.244 nan 8.280 nan 0.000 0.492 116 F N 1.021 120.358 119.950 -1.022 0.000 2.380 116 F HA -0.196 4.338 4.527 0.013 0.000 0.299 116 F C 1.716 177.391 175.800 -0.207 0.000 1.064 116 F CA 1.624 59.320 58.000 -0.507 0.000 1.432 116 F CB -0.110 38.534 39.000 -0.593 0.000 1.089 116 F HN 0.137 nan 8.300 nan 0.000 0.562 117 S N -0.964 114.737 115.700 0.002 0.000 2.568 117 S HA 0.200 4.677 4.470 0.013 0.000 0.232 117 S C 0.011 174.675 174.600 0.108 0.000 0.975 117 S CA -0.216 58.028 58.200 0.073 0.000 0.949 117 S CB 0.278 63.525 63.200 0.077 0.000 0.829 117 S HN -0.128 nan 8.310 nan 0.000 0.479 118 V N 4.583 124.562 119.914 0.108 0.000 2.370 118 V HA 0.359 4.487 4.120 0.013 0.000 0.283 118 V C -2.332 173.814 176.094 0.087 0.000 1.023 118 V CA -2.566 59.812 62.300 0.129 0.000 0.857 118 V CB 1.051 32.992 31.823 0.196 0.000 0.985 118 V HN 0.102 nan 8.190 nan 0.000 0.443 119 P HA -0.015 nan 4.420 nan 0.000 0.262 119 P C -0.619 176.712 177.300 0.052 0.000 1.182 119 P CA -0.040 63.103 63.100 0.072 0.000 0.761 119 P CB 1.089 32.839 31.700 0.083 0.000 0.795 120 L N 3.491 124.733 121.223 0.032 0.000 2.357 120 L HA 0.336 4.684 4.340 0.013 0.000 0.273 120 L C 0.391 177.280 176.870 0.031 0.000 1.080 120 L CA -0.390 54.445 54.840 -0.008 0.000 0.803 120 L CB 0.239 42.260 42.059 -0.062 0.000 1.174 120 L HN 0.358 nan 8.230 nan 0.000 0.443 121 D N 2.368 122.790 120.400 0.036 0.000 2.531 121 D HA -0.094 4.554 4.640 0.013 0.000 0.239 121 D C 0.586 176.952 176.300 0.111 0.000 1.144 121 D CA 0.125 54.178 54.000 0.089 0.000 0.869 121 D CB 1.069 41.941 40.800 0.121 0.000 1.160 121 D HN 0.686 nan 8.370 nan 0.000 0.484 122 E N 3.291 123.546 120.200 0.091 0.000 2.035 122 E HA -0.264 4.093 4.350 0.013 0.000 0.204 122 E C 1.462 178.107 176.600 0.074 0.000 1.025 122 E CA 1.913 58.357 56.400 0.073 0.000 0.835 122 E CB -0.414 29.321 29.700 0.060 0.000 0.764 122 E HN 0.725 nan 8.360 nan 0.000 0.457 123 D N -0.620 119.834 120.400 0.089 0.000 2.154 123 D HA -0.250 4.397 4.640 0.013 0.000 0.190 123 D C 1.717 178.054 176.300 0.063 0.000 1.003 123 D CA 1.460 55.505 54.000 0.075 0.000 0.849 123 D CB -0.332 40.540 40.800 0.120 0.000 0.942 123 D HN 0.179 nan 8.370 nan 0.000 0.446 124 F N 0.793 120.760 119.950 0.027 0.000 2.216 124 F HA -0.017 4.518 4.527 0.013 0.000 0.300 124 F C 2.368 178.139 175.800 -0.048 0.000 1.085 124 F CA 1.109 59.162 58.000 0.089 0.000 1.326 124 F CB -0.095 38.979 39.000 0.124 0.000 1.027 124 F HN -0.127 nan 8.300 nan 0.000 0.497 125 R N 0.755 121.319 120.500 0.107 0.000 2.165 125 R HA -0.301 4.046 4.340 0.013 0.000 0.254 125 R C 2.246 178.512 176.300 -0.057 0.000 1.153 125 R CA 2.390 58.515 56.100 0.041 0.000 0.971 125 R CB -0.606 29.726 30.300 0.053 0.000 0.878 125 R HN 0.439 nan 8.270 nan 0.000 0.449 126 K N -0.251 120.018 120.400 -0.217 0.000 2.034 126 K HA -0.243 4.084 4.320 0.013 0.000 0.214 126 K C 1.789 178.264 176.600 -0.208 0.000 1.051 126 K CA 2.153 58.300 56.287 -0.232 0.000 0.931 126 K CB -0.853 31.428 32.500 -0.365 0.000 0.715 126 K HN 0.179 nan 8.250 nan 0.000 0.446 127 Y N 2.677 122.782 120.300 -0.326 0.000 2.298 127 Y HA -0.156 4.401 4.550 0.013 0.000 0.287 127 Y C 2.293 178.123 175.900 -0.117 0.000 1.164 127 Y CA 1.463 59.268 58.100 -0.492 0.000 1.229 127 Y CB -1.303 36.637 38.460 -0.867 0.000 0.977 127 Y HN 0.372 nan 8.280 nan 0.000 0.538 128 T N -1.669 112.960 114.554 0.124 0.000 3.473 128 T HA 0.523 4.881 4.350 0.013 0.000 0.247 128 T C 0.522 175.514 174.700 0.486 0.000 1.010 128 T CA -0.015 62.281 62.100 0.326 0.000 0.940 128 T CB -0.935 68.082 68.868 0.249 0.000 1.068 128 T HN 0.264 nan 8.240 nan 0.000 0.604 129 A N 1.856 124.884 122.820 0.347 0.000 2.363 129 A HA 0.661 4.989 4.320 0.013 0.000 0.270 129 A C -0.200 177.586 177.584 0.336 0.000 1.121 129 A CA -0.887 51.311 52.037 0.268 0.000 0.800 129 A CB -0.099 19.003 19.000 0.171 0.000 1.052 129 A HN 0.771 nan 8.150 nan 0.000 0.493 130 F N -0.461 119.610 119.950 0.202 0.000 2.613 130 F HA 0.811 5.345 4.527 0.013 0.000 0.310 130 F C -0.372 175.520 175.800 0.154 0.000 1.085 130 F CA -0.730 57.368 58.000 0.163 0.000 0.945 130 F CB 1.424 40.520 39.000 0.161 0.000 1.298 130 F HN 0.359 nan 8.300 nan 0.000 0.455 131 T N 3.567 118.235 114.554 0.189 0.000 2.887 131 T HA 0.607 4.965 4.350 0.013 0.000 0.288 131 T C -0.719 174.099 174.700 0.197 0.000 1.021 131 T CA -0.600 61.561 62.100 0.101 0.000 1.000 131 T CB 1.806 70.709 68.868 0.058 0.000 1.034 131 T HN 0.482 nan 8.240 nan 0.000 0.467 132 I N 4.292 124.954 120.570 0.154 0.000 2.359 132 I HA 0.363 4.540 4.170 0.013 0.000 0.294 132 I C -1.868 174.293 176.117 0.075 0.000 0.987 132 I CA -2.738 58.649 61.300 0.144 0.000 1.225 132 I CB 1.323 39.426 38.000 0.172 0.000 1.366 132 I HN 0.373 nan 8.210 nan 0.000 0.466 138 E N -0.160 120.048 120.200 0.012 0.000 3.541 138 E HA 0.133 4.491 4.350 0.013 0.000 0.521 138 E C 0.172 176.776 176.600 0.007 0.000 0.390 138 E CA 0.431 56.836 56.400 0.008 0.000 3.173 138 E CB -0.133 29.570 29.700 0.004 0.000 2.100 138 E HN 0.157 nan 8.360 nan 0.000 0.407 139 T N 0.247 114.802 114.554 0.002 0.000 2.688 139 T HA 0.356 4.714 4.350 0.013 0.000 0.249 139 T C -2.404 172.294 174.700 -0.004 0.000 0.944 139 T CA -1.114 60.985 62.100 -0.001 0.000 1.058 139 T CB -0.388 68.477 68.868 -0.006 0.000 1.673 139 T HN 0.172 nan 8.240 nan 0.000 0.565 140 P HA 0.120 nan 4.420 nan 0.000 0.264 140 P C 0.193 177.483 177.300 -0.017 0.000 1.156 140 P CA 0.468 63.557 63.100 -0.019 0.000 0.756 140 P CB 0.021 31.702 31.700 -0.033 0.000 0.764 141 G N 1.569 110.361 108.800 -0.014 0.000 3.022 141 G HA2 0.501 4.469 3.960 0.013 0.000 0.157 141 G HA3 0.501 4.469 3.960 0.013 0.000 0.157 141 G C -0.733 174.151 174.900 -0.027 0.000 1.468 141 G CA -0.463 44.634 45.100 -0.005 0.000 1.058 141 G HN 0.402 nan 8.290 nan 0.000 0.581 142 I N 0.286 120.851 120.570 -0.008 0.000 2.382 142 I HA 0.456 4.634 4.170 0.013 0.000 0.286 142 I C -0.022 176.031 176.117 -0.106 0.000 1.002 142 I CA -0.291 60.982 61.300 -0.045 0.000 1.135 142 I CB 1.890 39.941 38.000 0.085 0.000 1.288 142 I HN 0.186 nan 8.210 nan 0.000 0.448 143 R N 5.639 125.960 120.500 -0.299 0.000 2.393 143 R HA 0.679 5.026 4.340 0.013 0.000 0.315 143 R C -1.406 174.539 176.300 -0.591 0.000 0.952 143 R CA -0.720 55.156 56.100 -0.374 0.000 0.842 143 R CB 1.655 31.811 30.300 -0.241 0.000 1.163 143 R HN 0.437 nan 8.270 nan 0.000 0.450 144 Y N 0.236 120.078 120.300 -0.764 0.000 2.698 144 Y HA 0.352 4.910 4.550 0.013 0.000 0.332 144 Y C -0.206 175.298 175.900 -0.659 0.000 1.119 144 Y CA -1.016 56.703 58.100 -0.635 0.000 1.109 144 Y CB 1.814 39.993 38.460 -0.467 0.000 1.308 144 Y HN 0.433 nan 8.280 nan 0.000 0.499 145 Q N -0.702 119.135 119.800 0.061 0.000 2.379 145 Q HA 0.500 4.847 4.340 0.013 0.000 0.278 145 Q C -2.101 174.095 176.000 0.326 0.000 1.068 145 Q CA -1.063 54.889 55.803 0.248 0.000 0.816 145 Q CB 1.928 30.750 28.738 0.140 0.000 1.387 145 Q HN 0.625 nan 8.270 nan 0.000 0.413 146 Y N 1.340 121.815 120.300 0.292 0.000 2.480 146 Y HA 0.065 4.622 4.550 0.013 0.000 0.338 146 Y C 0.931 176.869 175.900 0.064 0.000 1.220 146 Y CA 0.863 59.054 58.100 0.151 0.000 1.430 146 Y CB 0.914 39.393 38.460 0.031 0.000 1.311 146 Y HN 0.902 nan 8.280 nan 0.000 0.575 147 N N 0.254 119.079 118.700 0.209 0.000 2.159 147 N HA 0.180 4.927 4.740 0.013 0.000 0.217 147 N C -1.463 174.106 175.510 0.098 0.000 1.223 147 N CA 0.156 53.280 53.050 0.123 0.000 0.896 147 N CB 0.740 39.285 38.487 0.096 0.000 1.064 147 N HN 0.347 nan 8.380 nan 0.000 0.518 148 V N 0.376 120.358 119.914 0.112 0.000 3.181 148 V HA 0.415 4.542 4.120 0.013 0.000 0.308 148 V C -0.861 175.185 176.094 -0.080 0.000 1.214 148 V CA -1.088 61.233 62.300 0.036 0.000 1.053 148 V CB 2.080 33.938 31.823 0.058 0.000 1.069 148 V HN -0.036 nan 8.190 nan 0.000 0.441 149 L N 6.138 127.301 121.223 -0.099 0.000 2.698 149 L HA 0.193 4.540 4.340 0.013 0.000 0.272 149 L C -2.021 174.656 176.870 -0.320 0.000 1.154 149 L CA -0.950 53.806 54.840 -0.141 0.000 0.964 149 L CB 0.147 42.229 42.059 0.040 0.000 1.272 149 L HN 0.454 nan 8.230 nan 0.000 0.483 150 P HA -0.017 nan 4.420 nan 0.000 0.271 150 P C -0.585 176.414 177.300 -0.502 0.000 1.220 150 P CA -0.555 61.965 63.100 -0.967 0.000 0.768 150 P CB 0.982 31.619 31.700 -1.772 0.000 0.848 151 Q N 3.172 122.798 119.800 -0.291 0.000 2.320 151 Q HA 0.173 4.520 4.340 0.013 0.000 0.311 151 Q C 1.309 177.294 176.000 -0.026 0.000 1.083 151 Q CA 1.876 57.718 55.803 0.065 0.000 1.001 151 Q CB -1.019 28.002 28.738 0.473 0.000 1.074 151 Q HN 0.876 nan 8.270 nan 0.000 0.379 152 G N 2.822 111.549 108.800 -0.121 0.000 2.159 152 G HA2 -0.303 3.665 3.960 0.013 0.000 0.256 152 G HA3 -0.303 3.665 3.960 0.013 0.000 0.256 152 G C -0.379 174.502 174.900 -0.032 0.000 0.977 152 G CA 0.043 45.109 45.100 -0.056 0.000 0.652 152 G HN 0.719 nan 8.290 nan 0.000 0.531 153 W N 1.114 122.186 121.300 -0.380 0.000 2.215 153 W HA 0.630 5.298 4.660 0.013 0.000 0.342 153 W C 1.386 177.713 176.519 -0.320 0.000 1.237 153 W CA -0.426 56.652 57.345 -0.445 0.000 1.283 153 W CB 0.720 29.789 29.460 -0.651 0.000 1.131 153 W HN 0.049 nan 8.180 nan 0.000 0.606 154 K N 1.686 121.372 120.400 -1.190 0.000 1.977 154 K HA -0.143 4.185 4.320 0.013 0.000 0.218 154 K C 1.832 177.643 176.600 -1.316 0.000 1.051 154 K CA 2.188 57.833 56.287 -1.070 0.000 0.953 154 K CB -0.952 31.036 32.500 -0.853 0.000 0.727 154 K HN 0.725 nan 8.250 nan 0.000 0.445 155 G N -0.337 107.062 108.800 -2.335 0.000 2.776 155 G HA2 -0.093 3.875 3.960 0.013 0.000 0.209 155 G HA3 -0.093 3.875 3.960 0.013 0.000 0.209 155 G C 1.178 175.473 174.900 -1.008 0.000 1.145 155 G CA 0.385 44.169 45.100 -2.192 0.000 0.791 155 G HN 0.285 nan 8.290 nan 0.000 0.530 156 S N 1.564 116.930 115.700 -0.555 0.000 2.370 156 S HA -0.089 4.389 4.470 0.013 0.000 0.226 156 S C 0.049 174.564 174.600 -0.142 0.000 1.033 156 S CA 1.410 59.531 58.200 -0.131 0.000 1.011 156 S CB -0.595 62.565 63.200 -0.067 0.000 0.852 156 S HN 0.346 nan 8.310 nan 0.000 0.457 157 P HA 0.019 nan 4.420 nan 0.000 0.210 157 P C 1.697 178.940 177.300 -0.095 0.000 1.192 157 P CA 1.411 64.424 63.100 -0.146 0.000 0.913 157 P CB -0.244 31.326 31.700 -0.215 0.000 0.774 158 A N -0.183 122.504 122.820 -0.223 0.000 1.870 158 A HA -0.273 4.054 4.320 0.013 0.000 0.219 158 A C 2.285 179.799 177.584 -0.117 0.000 1.224 158 A CA 2.399 54.327 52.037 -0.181 0.000 0.650 158 A CB -1.945 16.894 19.000 -0.270 0.000 0.836 158 A HN 0.112 nan 8.150 nan 0.000 0.454 159 I N -1.982 118.485 120.570 -0.170 0.000 2.208 159 I HA -0.256 3.922 4.170 0.013 0.000 0.245 159 I C 2.398 178.517 176.117 0.003 0.000 1.097 159 I CA 1.854 63.121 61.300 -0.055 0.000 1.363 159 I CB -0.370 37.611 38.000 -0.031 0.000 1.051 159 I HN 0.522 nan 8.210 nan 0.000 0.413 160 F N 1.433 121.335 119.950 -0.080 0.000 2.171 160 F HA -0.253 4.282 4.527 0.012 0.000 0.300 160 F C 2.658 178.419 175.800 -0.064 0.000 1.090 160 F CA 1.603 59.575 58.000 -0.048 0.000 1.293 160 F CB -0.179 38.811 39.000 -0.017 0.000 1.013 160 F HN 0.031 nan 8.300 nan 0.000 0.486 161 Q N 0.077 119.720 119.800 -0.261 0.000 2.119 161 Q HA -0.135 4.212 4.340 0.013 0.000 0.201 161 Q C 2.397 178.223 176.000 -0.291 0.000 0.972 161 Q CA 1.652 57.251 55.803 -0.340 0.000 0.847 161 Q CB -0.248 28.415 28.738 -0.126 0.000 0.903 161 Q HN 0.443 nan 8.270 nan 0.000 0.433 162 S N 0.854 116.447 115.700 -0.178 0.000 2.356 162 S HA -0.123 4.355 4.470 0.013 0.000 0.223 162 S C 2.204 176.691 174.600 -0.187 0.000 1.032 162 S CA 1.352 59.480 58.200 -0.120 0.000 1.005 162 S CB -0.263 62.909 63.200 -0.046 0.000 0.867 162 S HN 0.265 nan 8.310 nan 0.000 0.449 163 S N 1.701 117.263 115.700 -0.230 0.000 2.359 163 S HA -0.151 4.327 4.470 0.013 0.000 0.224 163 S C 1.929 176.303 174.600 -0.376 0.000 1.035 163 S CA 1.651 59.693 58.200 -0.264 0.000 1.018 163 S CB -0.465 62.602 63.200 -0.221 0.000 0.876 163 S HN 0.391 nan 8.310 nan 0.000 0.448 164 M N 2.177 121.459 119.600 -0.530 0.000 2.073 164 M HA -0.136 4.352 4.480 0.013 0.000 0.258 164 M C 1.996 178.085 176.300 -0.350 0.000 1.070 164 M CA 1.873 56.858 55.300 -0.526 0.000 1.103 164 M CB -1.658 30.538 32.600 -0.673 0.000 1.321 164 M HN 0.229 nan 8.290 nan 0.000 0.405 165 T N 0.973 115.364 114.554 -0.271 0.000 2.720 165 T HA -0.168 4.190 4.350 0.013 0.000 0.268 165 T C 1.859 176.459 174.700 -0.165 0.000 1.037 165 T CA 1.702 63.699 62.100 -0.172 0.000 1.144 165 T CB -0.215 68.587 68.868 -0.111 0.000 0.864 165 T HN 0.430 nan 8.240 nan 0.000 0.444 166 K N 0.669 120.949 120.400 -0.199 0.000 1.985 166 K HA 0.002 4.330 4.320 0.013 0.000 0.210 166 K C 2.277 178.714 176.600 -0.271 0.000 1.047 166 K CA 1.249 57.418 56.287 -0.197 0.000 0.932 166 K CB -0.525 31.848 32.500 -0.212 0.000 0.716 166 K HN 0.335 nan 8.250 nan 0.000 0.439 167 I N 1.492 121.797 120.570 -0.441 0.000 2.399 167 I HA -0.294 3.883 4.170 0.013 0.000 0.254 167 I C 2.104 178.005 176.117 -0.360 0.000 1.146 167 I CA 1.181 62.105 61.300 -0.626 0.000 1.412 167 I CB -0.199 37.332 38.000 -0.783 0.000 1.076 167 I HN 0.157 nan 8.210 nan 0.000 0.432 168 L N -0.504 120.586 121.223 -0.222 0.000 2.307 168 L HA -0.060 4.288 4.340 0.013 0.000 0.211 168 L C 2.392 179.318 176.870 0.092 0.000 1.099 168 L CA 0.536 55.342 54.840 -0.056 0.000 0.816 168 L CB -0.572 41.441 42.059 -0.077 0.000 0.952 168 L HN 0.225 nan 8.230 nan 0.000 0.455 169 E N 0.787 121.002 120.200 0.024 0.000 2.108 169 E HA -0.242 4.116 4.350 0.013 0.000 0.203 169 E C -0.597 176.060 176.600 0.095 0.000 1.022 169 E CA 2.023 58.453 56.400 0.049 0.000 0.823 169 E CB -0.605 29.099 29.700 0.007 0.000 0.744 169 E HN 0.390 nan 8.360 nan 0.000 0.456 170 P HA -0.176 nan 4.420 nan 0.000 0.212 170 P C 1.558 178.943 177.300 0.141 0.000 1.180 170 P CA 1.129 64.303 63.100 0.124 0.000 0.902 170 P CB -0.456 31.333 31.700 0.148 0.000 0.778 171 F N 1.439 121.460 119.950 0.117 0.000 2.111 171 F HA -0.268 4.266 4.527 0.012 0.000 0.300 171 F C 2.514 178.349 175.800 0.058 0.000 1.088 171 F CA 1.897 59.954 58.000 0.095 0.000 1.243 171 F CB -0.479 38.671 39.000 0.251 0.000 0.996 171 F HN -0.244 nan 8.300 nan 0.000 0.483 172 R N 0.281 120.919 120.500 0.231 0.000 2.070 172 R HA -0.157 4.191 4.340 0.013 0.000 0.232 172 R C 2.203 178.493 176.300 -0.016 0.000 1.138 172 R CA 1.940 58.111 56.100 0.119 0.000 0.936 172 R CB -0.481 29.898 30.300 0.131 0.000 0.839 172 R HN 0.249 nan 8.270 nan 0.000 0.429 173 K N 0.647 121.048 120.400 0.001 0.000 2.218 173 K HA -0.230 4.098 4.320 0.013 0.000 0.205 173 K C 1.985 178.543 176.600 -0.070 0.000 1.046 173 K CA 1.604 57.877 56.287 -0.023 0.000 0.933 173 K CB -0.035 32.464 32.500 -0.002 0.000 0.728 173 K HN 0.368 nan 8.250 nan 0.000 0.454 174 Q N -0.303 119.414 119.800 -0.138 0.000 2.402 174 Q HA 0.080 4.427 4.340 0.013 0.000 0.206 174 Q C 0.195 176.046 176.000 -0.247 0.000 0.919 174 Q CA 0.336 56.029 55.803 -0.184 0.000 0.923 174 Q CB 0.492 29.098 28.738 -0.220 0.000 1.048 174 Q HN 0.179 nan 8.270 nan 0.000 0.515 175 N N 0.578 119.093 118.700 -0.308 0.000 2.723 175 N HA 0.158 4.905 4.740 0.013 0.000 0.290 175 N C -2.384 173.058 175.510 -0.114 0.000 1.882 175 N CA -1.029 51.856 53.050 -0.275 0.000 0.851 175 N CB 1.370 39.535 38.487 -0.538 0.000 1.234 175 N HN -0.022 nan 8.380 nan 0.000 0.491 176 P HA -0.204 nan 4.420 nan 0.000 0.216 176 P C 1.150 178.453 177.300 0.007 0.000 1.157 176 P CA 1.474 64.564 63.100 -0.017 0.000 0.880 176 P CB 0.176 31.864 31.700 -0.019 0.000 0.791 177 D N -0.573 119.827 120.400 0.001 0.000 2.265 177 D HA -0.144 4.504 4.640 0.013 0.000 0.208 177 D C 0.695 177.026 176.300 0.051 0.000 0.977 177 D CA 0.818 54.831 54.000 0.022 0.000 0.871 177 D CB -0.796 40.015 40.800 0.018 0.000 0.925 177 D HN 0.241 nan 8.370 nan 0.000 0.485 178 I N 1.429 122.035 120.570 0.059 0.000 2.315 178 I HA 0.155 4.332 4.170 0.013 0.000 0.291 178 I C -0.224 175.969 176.117 0.128 0.000 1.006 178 I CA -0.876 60.494 61.300 0.117 0.000 1.265 178 I CB 1.980 40.079 38.000 0.166 0.000 1.387 178 I HN -0.283 nan 8.210 nan 0.000 0.475 179 V N 7.792 127.783 119.914 0.127 0.000 2.472 179 V HA 0.491 4.619 4.120 0.013 0.000 0.290 179 V C -0.001 176.177 176.094 0.141 0.000 1.037 179 V CA -0.446 61.923 62.300 0.114 0.000 0.908 179 V CB 1.901 33.769 31.823 0.075 0.000 0.985 179 V HN 0.491 nan 8.190 nan 0.000 0.454 180 I N 4.161 124.816 120.570 0.142 0.000 2.582 180 I HA 0.446 4.624 4.170 0.013 0.000 0.292 180 I C -1.324 174.916 176.117 0.204 0.000 1.066 180 I CA -0.588 60.801 61.300 0.149 0.000 1.053 180 I CB 2.237 40.298 38.000 0.102 0.000 1.241 180 I HN 0.678 nan 8.210 nan 0.000 0.421 181 Y N 5.428 125.775 120.300 0.079 0.000 2.326 181 Y HA 0.456 5.014 4.550 0.013 0.000 0.329 181 Y C -0.858 175.130 175.900 0.146 0.000 0.973 181 Y CA -0.705 57.449 58.100 0.091 0.000 1.162 181 Y CB 1.254 39.744 38.460 0.049 0.000 1.147 181 Y HN 0.502 nan 8.280 nan 0.000 0.456 182 Q N 6.660 126.247 119.800 -0.354 0.000 2.322 182 Q HA 0.186 4.534 4.340 0.013 0.000 0.256 182 Q C -1.702 173.966 176.000 -0.553 0.000 0.960 182 Q CA -0.493 55.110 55.803 -0.334 0.000 0.934 182 Q CB 1.774 30.402 28.738 -0.184 0.000 1.200 182 Q HN 0.762 nan 8.270 nan 0.000 0.435 183 Y N 4.203 124.236 120.300 -0.445 0.000 2.488 183 Y HA 0.275 4.833 4.550 0.013 0.000 0.330 183 Y C 0.262 176.155 175.900 -0.011 0.000 1.013 183 Y CA -0.747 57.223 58.100 -0.217 0.000 1.304 183 Y CB 0.335 38.849 38.460 0.090 0.000 1.098 183 Y HN 0.646 nan 8.280 nan 0.000 0.498 184 V N 2.432 122.108 119.914 -0.396 0.000 0.686 184 V HA -0.495 3.633 4.120 0.013 0.000 0.092 184 V C 0.546 176.554 176.094 -0.143 0.000 0.856 184 V CA 2.052 64.135 62.300 -0.362 0.000 3.113 184 V CB -0.861 30.579 31.823 -0.639 0.000 0.236 184 V HN 0.808 nan 8.190 nan 0.000 0.173 185 D N 1.067 121.360 120.400 -0.179 0.000 2.463 185 D HA 0.316 4.964 4.640 0.013 0.000 0.224 185 D C -0.495 175.757 176.300 -0.081 0.000 1.174 185 D CA 0.239 54.184 54.000 -0.091 0.000 0.829 185 D CB 0.116 40.853 40.800 -0.104 0.000 0.993 185 D HN 0.594 nan 8.370 nan 0.000 0.497 186 D N -0.061 120.278 120.400 -0.101 0.000 2.671 186 D HA 0.382 5.029 4.640 0.013 0.000 0.232 186 D C -0.305 175.835 176.300 -0.266 0.000 1.114 186 D CA -0.386 53.494 54.000 -0.200 0.000 0.858 186 D CB 2.232 42.889 40.800 -0.238 0.000 1.544 186 D HN -0.093 nan 8.370 nan 0.000 0.471 187 L N 2.387 123.389 121.223 -0.369 0.000 2.316 187 L HA 0.362 4.710 4.340 0.013 0.000 0.280 187 L C -1.002 175.630 176.870 -0.396 0.000 1.006 187 L CA -0.838 53.830 54.840 -0.288 0.000 0.836 187 L CB 0.725 42.668 42.059 -0.194 0.000 1.221 187 L HN 0.270 nan 8.230 nan 0.000 0.418 188 Y N 3.086 123.369 120.300 -0.029 0.000 2.383 188 Y HA 0.393 4.951 4.550 0.013 0.000 0.344 188 Y C 0.108 176.032 175.900 0.039 0.000 0.986 188 Y CA -0.607 57.485 58.100 -0.014 0.000 1.175 188 Y CB 1.345 39.803 38.460 -0.004 0.000 1.152 188 Y HN 0.154 nan 8.280 nan 0.000 0.511 189 V N 3.458 123.474 119.914 0.170 0.000 2.407 189 V HA 0.811 4.938 4.120 0.013 0.000 0.291 189 V C 0.247 176.503 176.094 0.270 0.000 1.018 189 V CA -0.748 61.654 62.300 0.170 0.000 0.842 189 V CB 1.277 33.148 31.823 0.080 0.000 0.996 189 V HN 0.899 nan 8.190 nan 0.000 0.426 190 G N 2.658 111.602 108.800 0.240 0.000 2.630 190 G HA2 0.894 4.862 3.960 0.013 0.000 0.296 190 G HA3 0.894 4.862 3.960 0.013 0.000 0.296 190 G C -0.678 174.353 174.900 0.218 0.000 1.285 190 G CA -0.103 45.136 45.100 0.231 0.000 0.958 190 G HN 1.135 nan 8.290 nan 0.000 0.479 191 S N -1.337 114.452 115.700 0.148 0.000 2.636 191 S HA 0.400 4.878 4.470 0.013 0.000 0.266 191 S C -1.249 173.383 174.600 0.053 0.000 1.147 191 S CA -0.668 57.613 58.200 0.135 0.000 0.815 191 S CB 1.761 65.114 63.200 0.254 0.000 1.119 191 S HN 0.333 nan 8.310 nan 0.000 0.470 192 D N 0.826 121.260 120.400 0.057 0.000 2.388 192 D HA 0.331 4.978 4.640 0.013 0.000 0.221 192 D C 0.147 176.470 176.300 0.038 0.000 1.133 192 D CA 0.088 54.105 54.000 0.029 0.000 0.831 192 D CB 0.037 40.850 40.800 0.022 0.000 0.962 192 D HN 0.412 nan 8.370 nan 0.000 0.502 193 L N 0.559 121.826 121.223 0.074 0.000 2.439 193 L HA 0.214 4.562 4.340 0.013 0.000 0.259 193 L C 1.157 178.065 176.870 0.065 0.000 1.129 193 L CA -0.748 54.141 54.840 0.082 0.000 0.803 193 L CB 0.778 42.916 42.059 0.132 0.000 1.161 193 L HN -0.246 nan 8.230 nan 0.000 0.462 194 E N 0.656 120.891 120.200 0.058 0.000 2.392 194 E HA 0.014 4.372 4.350 0.013 0.000 0.256 194 E C 1.006 177.649 176.600 0.071 0.000 1.145 194 E CA 0.078 56.506 56.400 0.045 0.000 0.929 194 E CB 0.949 30.670 29.700 0.035 0.000 0.998 194 E HN 0.561 nan 8.360 nan 0.000 0.442 195 I N 1.219 121.819 120.570 0.050 0.000 2.229 195 I HA -0.323 3.855 4.170 0.013 0.000 0.250 195 I C 1.570 177.750 176.117 0.106 0.000 1.096 195 I CA 2.239 63.580 61.300 0.068 0.000 1.358 195 I CB -0.062 37.963 38.000 0.041 0.000 1.047 195 I HN 0.569 nan 8.210 nan 0.000 0.422 196 G N -0.982 107.867 108.800 0.082 0.000 2.441 196 G HA2 -0.162 3.806 3.960 0.013 0.000 0.212 196 G HA3 -0.162 3.806 3.960 0.013 0.000 0.212 196 G C 1.350 176.299 174.900 0.082 0.000 1.164 196 G CA 0.278 45.423 45.100 0.075 0.000 0.811 196 G HN 0.376 nan 8.290 nan 0.000 0.535 197 Q N -0.173 119.678 119.800 0.085 0.000 2.135 197 Q HA -0.073 4.274 4.340 0.013 0.000 0.204 197 Q C 2.072 178.134 176.000 0.102 0.000 0.981 197 Q CA 1.661 57.511 55.803 0.079 0.000 0.856 197 Q CB -0.460 28.322 28.738 0.074 0.000 0.902 197 Q HN 0.742 nan 8.270 nan 0.000 0.425 198 H N 0.399 119.498 119.070 0.048 0.000 2.261 198 H HA 0.026 4.590 4.556 0.013 0.000 0.301 198 H C 2.013 177.379 175.328 0.063 0.000 1.067 198 H CA 1.791 57.876 56.048 0.062 0.000 1.297 198 H CB 0.035 29.833 29.762 0.060 0.000 1.377 198 H HN 0.048 nan 8.280 nan 0.000 0.492 199 R N -0.243 120.325 120.500 0.112 0.000 2.154 199 R HA -0.166 4.182 4.340 0.013 0.000 0.248 199 R C 1.675 177.972 176.300 -0.005 0.000 1.155 199 R CA 1.989 58.119 56.100 0.049 0.000 0.979 199 R CB -0.410 29.941 30.300 0.084 0.000 0.869 199 R HN 0.469 nan 8.270 nan 0.000 0.452 200 T N 0.847 115.407 114.554 0.010 0.000 2.732 200 T HA -0.041 4.316 4.350 0.013 0.000 0.261 200 T C 1.724 176.428 174.700 0.007 0.000 1.040 200 T CA 0.795 62.902 62.100 0.013 0.000 1.145 200 T CB -0.043 68.841 68.868 0.028 0.000 0.866 200 T HN 0.139 nan 8.240 nan 0.000 0.427 201 K N 1.056 121.458 120.400 0.002 0.000 2.103 201 K HA -0.003 4.325 4.320 0.013 0.000 0.207 201 K C 2.214 178.828 176.600 0.024 0.000 1.048 201 K CA 0.802 57.123 56.287 0.058 0.000 0.930 201 K CB -0.607 31.931 32.500 0.063 0.000 0.716 201 K HN 0.306 nan 8.250 nan 0.000 0.444 202 I N 1.052 121.557 120.570 -0.108 0.000 2.163 202 I HA -0.244 3.934 4.170 0.013 0.000 0.243 202 I C 2.320 178.388 176.117 -0.082 0.000 1.085 202 I CA 1.307 62.529 61.300 -0.130 0.000 1.347 202 I CB -0.962 36.948 38.000 -0.150 0.000 1.044 202 I HN 0.179 nan 8.210 nan 0.000 0.408 203 E N 1.190 121.362 120.200 -0.047 0.000 2.058 203 E HA -0.269 4.089 4.350 0.013 0.000 0.194 203 E C 2.143 178.740 176.600 -0.004 0.000 0.997 203 E CA 1.779 58.162 56.400 -0.029 0.000 0.801 203 E CB -0.224 29.470 29.700 -0.010 0.000 0.746 203 E HN 0.482 nan 8.360 nan 0.000 0.450 204 E N -0.093 120.131 120.200 0.040 0.000 2.058 204 E HA -0.205 4.153 4.350 0.013 0.000 0.194 204 E C 2.263 178.919 176.600 0.093 0.000 0.997 204 E CA 1.164 57.626 56.400 0.103 0.000 0.801 204 E CB -0.314 29.496 29.700 0.183 0.000 0.746 204 E HN 0.364 nan 8.360 nan 0.000 0.450 205 L N 0.601 121.810 121.223 -0.024 0.000 2.012 205 L HA -0.241 4.107 4.340 0.013 0.000 0.210 205 L C 2.720 179.485 176.870 -0.176 0.000 1.073 205 L CA 1.611 56.254 54.840 -0.329 0.000 0.748 205 L CB -0.260 41.500 42.059 -0.498 0.000 0.891 205 L HN 0.206 nan 8.230 nan 0.000 0.431 206 R N -0.723 119.701 120.500 -0.128 0.000 2.083 206 R HA -0.244 4.104 4.340 0.013 0.000 0.237 206 R C 2.173 178.440 176.300 -0.055 0.000 1.137 206 R CA 1.723 57.750 56.100 -0.121 0.000 0.951 206 R CB -0.353 29.870 30.300 -0.128 0.000 0.851 206 R HN 0.376 nan 8.270 nan 0.000 0.434 207 Q N -0.729 119.075 119.800 0.006 0.000 2.224 207 Q HA -0.120 4.227 4.340 0.013 0.000 0.203 207 Q C 1.806 177.888 176.000 0.137 0.000 0.970 207 Q CA 1.278 57.112 55.803 0.052 0.000 0.865 207 Q CB -0.195 28.575 28.738 0.054 0.000 0.922 207 Q HN 0.544 nan 8.270 nan 0.000 0.445 208 H N -0.671 118.418 119.070 0.032 0.000 2.389 208 H HA -0.042 4.521 4.556 0.013 0.000 0.299 208 H C 1.547 176.984 175.328 0.181 0.000 1.081 208 H CA 0.914 57.031 56.048 0.114 0.000 1.345 208 H CB 0.218 30.030 29.762 0.083 0.000 1.393 208 H HN 0.206 nan 8.280 nan 0.000 0.520 209 L N 0.074 121.294 121.223 -0.006 0.000 2.044 209 L HA -0.146 4.201 4.340 0.013 0.000 0.205 209 L C 2.502 179.416 176.870 0.073 0.000 1.075 209 L CA 0.340 55.138 54.840 -0.070 0.000 0.747 209 L CB -0.288 41.677 42.059 -0.157 0.000 0.903 209 L HN 0.253 nan 8.230 nan 0.000 0.435 210 L N 0.381 121.627 121.223 0.039 0.000 2.353 210 L HA -0.154 4.193 4.340 0.013 0.000 0.220 210 L C 2.534 179.461 176.870 0.095 0.000 1.133 210 L CA 1.397 56.275 54.840 0.063 0.000 0.798 210 L CB -0.751 41.326 42.059 0.031 0.000 0.922 210 L HN 0.163 nan 8.230 nan 0.000 0.445 211 R N -1.854 118.722 120.500 0.126 0.000 2.316 211 R HA -0.153 4.195 4.340 0.013 0.000 0.202 211 R C 0.426 176.663 176.300 -0.106 0.000 1.029 211 R CA 0.711 56.825 56.100 0.022 0.000 1.018 211 R CB -0.069 30.265 30.300 0.056 0.000 0.888 211 R HN 0.424 nan 8.270 nan 0.000 0.471 212 W N -0.646 120.663 121.300 0.016 0.000 2.407 212 W HA 0.384 5.051 4.660 0.013 0.000 0.370 212 W C 0.679 177.210 176.519 0.020 0.000 0.928 212 W CA 0.163 57.515 57.345 0.012 0.000 2.005 212 W CB 0.899 30.347 29.460 -0.021 0.000 1.171 212 W HN 0.199 nan 8.180 nan 0.000 0.572 213 G N 1.166 110.081 108.800 0.193 0.000 2.147 213 G HA2 -0.273 3.694 3.960 0.013 0.000 0.244 213 G HA3 -0.273 3.694 3.960 0.013 0.000 0.244 213 G C -0.510 174.486 174.900 0.160 0.000 1.005 213 G CA -0.229 44.964 45.100 0.154 0.000 0.713 213 G HN 0.072 nan 8.290 nan 0.000 0.515 214 L N 0.793 122.109 121.223 0.154 0.000 2.426 214 L HA 0.437 4.785 4.340 0.013 0.000 0.255 214 L C 0.418 177.332 176.870 0.074 0.000 1.080 214 L CA -1.918 52.995 54.840 0.121 0.000 0.960 214 L CB -0.162 41.947 42.059 0.082 0.000 1.326 214 L HN 0.315 nan 8.230 nan 0.000 0.441 215 Y N 1.889 122.207 120.300 0.031 0.000 2.712 215 Y HA 0.266 4.824 4.550 0.013 0.000 0.333 215 Y C 0.601 176.504 175.900 0.004 0.000 1.225 215 Y CA 0.828 58.936 58.100 0.014 0.000 1.499 215 Y CB 0.676 39.138 38.460 0.003 0.000 1.288 215 Y HN 0.533 nan 8.280 nan 0.000 0.575 216 T N 8.434 122.319 114.554 -1.115 0.000 2.933 216 T HA 0.413 4.771 4.350 0.013 0.000 0.305 216 T C -3.046 171.114 174.700 -0.900 0.000 1.092 216 T CA -2.104 59.569 62.100 -0.711 0.000 1.008 216 T CB 1.341 69.995 68.868 -0.358 0.000 1.102 216 T HN 0.541 nan 8.240 nan 0.000 0.469 217 P HA 0.165 nan 4.420 nan 0.000 0.267 217 P C -0.584 176.648 177.300 -0.114 0.000 1.200 217 P CA -0.029 63.022 63.100 -0.081 0.000 0.772 217 P CB 0.479 32.227 31.700 0.080 0.000 0.855 218 D N 2.171 122.518 120.400 -0.088 0.000 2.398 218 D HA 0.042 4.689 4.640 0.013 0.000 0.247 218 D C 1.099 177.335 176.300 -0.106 0.000 1.227 218 D CA -0.538 53.383 54.000 -0.133 0.000 0.980 218 D CB 0.385 41.081 40.800 -0.174 0.000 1.106 218 D HN 0.123 nan 8.370 nan 0.000 0.493 219 K N 0.033 120.386 120.400 -0.078 0.000 2.286 219 K HA -0.204 4.123 4.320 0.013 0.000 0.203 219 K C 1.561 178.151 176.600 -0.016 0.000 1.045 219 K CA 1.488 57.760 56.287 -0.026 0.000 0.935 219 K CB -0.204 32.290 32.500 -0.010 0.000 0.737 219 K HN 0.442 nan 8.250 nan 0.000 0.460 220 K N -1.105 119.236 120.400 -0.099 0.000 2.444 220 K HA -0.009 4.319 4.320 0.013 0.000 0.193 220 K C 0.431 177.091 176.600 0.099 0.000 1.024 220 K CA 0.662 56.910 56.287 -0.066 0.000 1.077 220 K CB 0.060 32.460 32.500 -0.166 0.000 0.833 220 K HN 0.459 nan 8.250 nan 0.000 0.517 221 H N -1.677 117.421 119.070 0.047 0.000 3.360 221 H HA 0.125 4.689 4.556 0.013 0.000 0.262 221 H C -0.255 175.101 175.328 0.046 0.000 1.149 221 H CA -0.631 55.447 56.048 0.049 0.000 1.181 221 H CB 0.842 30.639 29.762 0.057 0.000 1.564 221 H HN 0.062 nan 8.280 nan 0.000 0.565 222 Q N 1.927 121.816 119.800 0.148 0.000 2.454 222 Q HA 0.124 4.471 4.340 0.013 0.000 0.247 222 Q C -0.266 175.812 176.000 0.130 0.000 1.028 222 Q CA 0.119 55.981 55.803 0.097 0.000 0.910 222 Q CB 1.044 29.820 28.738 0.063 0.000 1.276 222 Q HN 0.190 nan 8.270 nan 0.000 0.489 223 K N 1.328 121.800 120.400 0.119 0.000 2.258 223 K HA 0.151 4.479 4.320 0.013 0.000 0.264 223 K C -0.310 176.507 176.600 0.361 0.000 1.007 223 K CA -0.235 56.168 56.287 0.193 0.000 0.941 223 K CB 0.519 33.107 32.500 0.147 0.000 0.966 223 K HN 0.326 nan 8.250 nan 0.000 0.480 224 E N 1.583 121.995 120.200 0.352 0.000 2.207 224 E HA 0.323 4.680 4.350 0.013 0.000 0.270 224 E C -2.400 174.279 176.600 0.131 0.000 0.927 224 E CA -2.460 54.116 56.400 0.294 0.000 0.799 224 E CB 1.049 30.838 29.700 0.149 0.000 1.172 224 E HN 0.322 nan 8.360 nan 0.000 0.404 225 P HA 0.117 nan 4.420 nan 0.000 0.269 225 P C -2.201 174.944 177.300 -0.258 0.000 1.215 225 P CA -0.704 61.958 63.100 -0.729 0.000 0.780 225 P CB -0.110 31.232 31.700 -0.598 0.000 0.898 226 P HA 0.236 nan 4.420 nan 0.000 0.277 226 P C -1.021 176.088 177.300 -0.318 0.000 1.240 226 P CA -0.069 62.680 63.100 -0.585 0.000 0.798 226 P CB 0.505 31.679 31.700 -0.877 0.000 0.979 227 F N 0.502 120.463 119.950 0.019 0.000 2.379 227 F HA 0.331 4.866 4.527 0.013 0.000 0.332 227 F C 0.702 176.582 175.800 0.133 0.000 1.096 227 F CA -0.960 57.112 58.000 0.120 0.000 1.105 227 F CB 0.324 39.437 39.000 0.189 0.000 1.189 227 F HN 0.064 nan 8.300 nan 0.000 0.515 228 L N 3.566 125.016 121.223 0.379 0.000 2.275 228 L HA 0.339 4.687 4.340 0.013 0.000 0.288 228 L C -1.027 176.072 176.870 0.382 0.000 1.046 228 L CA -0.381 54.635 54.840 0.294 0.000 0.805 228 L CB 0.648 42.827 42.059 0.199 0.000 1.193 228 L HN 0.644 nan 8.230 nan 0.000 0.426 229 W N 7.671 129.022 121.300 0.086 0.000 2.900 229 W HA 0.263 4.930 4.660 0.012 0.000 0.336 229 W C 0.173 176.711 176.519 0.032 0.000 1.064 229 W CA -1.239 56.112 57.345 0.011 0.000 1.237 229 W CB 1.630 31.038 29.460 -0.087 0.000 1.391 229 W HN 0.692 nan 8.180 nan 0.000 0.468 230 M N 4.388 123.700 119.600 -0.481 0.000 2.049 230 M HA -0.215 4.273 4.480 0.013 0.000 0.191 230 M C 0.606 176.865 176.300 -0.067 0.000 0.288 230 M CA 2.257 57.318 55.300 -0.400 0.000 0.361 230 M CB -1.931 30.305 32.600 -0.607 0.000 0.969 230 M HN 0.966 nan 8.290 nan 0.000 0.949 231 G N -1.760 106.996 108.800 -0.073 0.000 2.307 231 G HA2 -0.207 3.760 3.960 0.013 0.000 0.210 231 G HA3 -0.207 3.760 3.960 0.013 0.000 0.210 231 G C -0.184 174.660 174.900 -0.092 0.000 1.005 231 G CA -0.038 44.955 45.100 -0.178 0.000 0.634 231 G HN 0.684 nan 8.290 nan 0.000 0.496 232 Y N 0.762 121.101 120.300 0.065 0.000 2.545 232 Y HA 0.742 5.299 4.550 0.012 0.000 0.324 232 Y C 0.587 176.578 175.900 0.152 0.000 1.220 232 Y CA -1.088 57.089 58.100 0.128 0.000 1.290 232 Y CB 0.950 39.442 38.460 0.054 0.000 1.355 232 Y HN 0.114 nan 8.280 nan 0.000 0.516 233 E N 1.950 122.371 120.200 0.368 0.000 2.182 233 E HA 0.517 4.874 4.350 0.013 0.000 0.258 233 E C -2.106 174.625 176.600 0.218 0.000 0.879 233 E CA -0.827 55.707 56.400 0.223 0.000 0.754 233 E CB 0.683 30.502 29.700 0.198 0.000 1.162 233 E HN 0.525 nan 8.360 nan 0.000 0.419 234 L N 1.477 122.753 121.223 0.088 0.000 2.410 234 L HA 0.597 4.945 4.340 0.013 0.000 0.270 234 L C -0.886 175.895 176.870 -0.148 0.000 0.983 234 L CA -0.766 54.138 54.840 0.107 0.000 0.822 234 L CB 1.269 43.499 42.059 0.285 0.000 1.285 234 L HN 0.420 nan 8.230 nan 0.000 0.409 235 H N 1.805 120.989 119.070 0.189 0.000 2.580 235 H HA 0.590 5.153 4.556 0.012 0.000 0.324 235 H C -1.843 173.586 175.328 0.168 0.000 1.436 235 H CA -1.376 54.719 56.048 0.078 0.000 1.464 235 H CB 0.404 30.195 29.762 0.048 0.000 1.752 235 H HN 0.548 nan 8.280 nan 0.000 0.726 236 P HA -0.015 nan 4.420 nan 0.000 0.251 236 P C -0.157 177.267 177.300 0.208 0.000 1.223 236 P CA 0.833 64.008 63.100 0.126 0.000 0.796 236 P CB 0.633 32.355 31.700 0.036 0.000 1.068 237 D N -0.239 120.341 120.400 0.301 0.000 2.479 237 D HA 0.062 4.709 4.640 0.013 0.000 0.221 237 D C 0.598 177.056 176.300 0.264 0.000 1.104 237 D CA 0.355 54.511 54.000 0.261 0.000 0.849 237 D CB 0.414 41.269 40.800 0.092 0.000 1.072 237 D HN 0.298 nan 8.370 nan 0.000 0.502 238 K N -1.306 119.253 120.400 0.266 0.000 2.614 238 K HA 0.540 4.867 4.320 0.013 0.000 0.293 238 K C -1.395 175.261 176.600 0.093 0.000 1.045 238 K CA -1.161 55.072 56.287 -0.088 0.000 0.880 238 K CB 1.265 33.655 32.500 -0.184 0.000 1.552 238 K HN 0.091 nan 8.250 nan 0.000 0.404 239 W N -0.215 121.065 121.300 -0.032 0.000 3.062 239 W HA 0.682 5.348 4.660 0.011 0.000 0.336 239 W C -1.647 174.993 176.519 0.203 0.000 1.224 239 W CA -0.953 56.463 57.345 0.118 0.000 1.159 239 W CB 1.255 30.735 29.460 0.033 0.000 1.454 239 W HN 0.817 nan 8.180 nan 0.000 0.569 240 T N -1.270 113.696 114.554 0.686 0.000 2.916 240 T HA 0.423 4.781 4.350 0.013 0.000 0.305 240 T C -1.071 173.985 174.700 0.593 0.000 1.119 240 T CA -0.725 61.701 62.100 0.543 0.000 1.008 240 T CB 1.909 70.982 68.868 0.343 0.000 1.129 240 T HN 0.382 nan 8.240 nan 0.000 0.480 241 V N 3.500 123.689 119.914 0.458 0.000 2.403 241 V HA 0.127 4.254 4.120 0.013 0.000 0.265 241 V C 1.127 177.351 176.094 0.216 0.000 1.034 241 V CA -0.340 62.091 62.300 0.218 0.000 1.036 241 V CB 0.464 32.355 31.823 0.115 0.000 1.032 241 V HN 0.975 nan 8.190 nan 0.000 0.478 242 Q N 8.897 128.798 119.800 0.170 0.000 2.362 242 Q HA -0.008 4.339 4.340 0.013 0.000 0.305 242 Q C -1.926 174.163 176.000 0.147 0.000 1.120 242 Q CA -0.987 54.903 55.803 0.144 0.000 1.011 242 Q CB 0.538 29.332 28.738 0.093 0.000 1.048 242 Q HN 0.544 nan 8.270 nan 0.000 0.386 243 P HA -0.100 nan 4.420 nan 0.000 0.264 243 P C -0.537 176.833 177.300 0.118 0.000 1.173 243 P CA 0.210 63.408 63.100 0.164 0.000 0.761 243 P CB 0.388 32.165 31.700 0.128 0.000 0.794 244 I N 3.638 124.279 120.570 0.119 0.000 2.378 244 I HA 0.249 4.427 4.170 0.013 0.000 0.291 244 I C -0.752 175.386 176.117 0.033 0.000 0.992 244 I CA -1.003 60.343 61.300 0.076 0.000 1.154 244 I CB 1.649 39.726 38.000 0.127 0.000 1.315 244 I HN 0.045 nan 8.210 nan 0.000 0.448 245 V N 7.584 127.516 119.914 0.030 0.000 2.732 245 V HA 0.494 4.621 4.120 0.013 0.000 0.310 245 V C -0.124 175.993 176.094 0.039 0.000 1.053 245 V CA -0.810 61.506 62.300 0.026 0.000 0.957 245 V CB 1.722 33.560 31.823 0.024 0.000 1.018 245 V HN 0.528 nan 8.190 nan 0.000 0.452 246 L N 4.260 125.513 121.223 0.050 0.000 2.313 246 L HA 0.494 4.842 4.340 0.013 0.000 0.283 246 L C -2.428 174.508 176.870 0.111 0.000 1.013 246 L CA -1.764 53.132 54.840 0.093 0.000 0.816 246 L CB 1.712 43.828 42.059 0.095 0.000 1.236 246 L HN 0.435 nan 8.230 nan 0.000 0.419 247 P HA 0.000 nan 4.420 nan 0.000 0.265 247 P C -0.688 176.667 177.300 0.091 0.000 1.193 247 P CA 0.064 63.192 63.100 0.047 0.000 0.765 247 P CB 0.544 32.218 31.700 -0.044 0.000 0.823 248 E N 3.225 123.442 120.200 0.028 0.000 2.174 248 E HA 0.282 4.639 4.350 0.013 0.000 0.282 248 E C -0.729 175.841 176.600 -0.050 0.000 0.992 248 E CA -0.559 55.884 56.400 0.072 0.000 0.803 248 E CB 0.535 30.267 29.700 0.054 0.000 1.090 248 E HN 0.291 nan 8.360 nan 0.000 0.396 249 K N 3.062 123.437 120.400 -0.042 0.000 2.508 249 K HA 0.167 4.494 4.320 0.013 0.000 0.260 249 K C -0.429 176.125 176.600 -0.077 0.000 0.949 249 K CA -0.775 55.351 56.287 -0.269 0.000 0.834 249 K CB 1.637 33.609 32.500 -0.881 0.000 1.365 249 K HN 0.316 nan 8.250 nan 0.000 0.437 250 D N 0.446 120.780 120.400 -0.111 0.000 2.087 250 D HA -0.075 4.572 4.640 0.013 0.000 0.201 250 D C 0.243 176.570 176.300 0.045 0.000 0.980 250 D CA 1.337 55.334 54.000 -0.005 0.000 0.849 250 D CB 0.233 41.015 40.800 -0.031 0.000 1.001 250 D HN 0.482 nan 8.370 nan 0.000 0.452 251 S N -1.405 114.261 115.700 -0.057 0.000 2.565 251 S HA 0.566 5.044 4.470 0.013 0.000 0.290 251 S C -1.123 173.414 174.600 -0.106 0.000 1.150 251 S CA -0.851 57.360 58.200 0.018 0.000 1.058 251 S CB 1.132 64.331 63.200 -0.001 0.000 1.032 251 S HN 0.226 nan 8.310 nan 0.000 0.510 252 W N 1.327 122.626 121.300 -0.002 0.000 2.683 252 W HA 0.495 5.164 4.660 0.014 0.000 0.329 252 W C 0.404 176.923 176.519 -0.001 0.000 1.037 252 W CA -0.487 56.857 57.345 -0.002 0.000 1.232 252 W CB 1.944 31.403 29.460 -0.002 0.000 1.390 252 W HN 0.940 nan 8.180 nan 0.000 0.465 253 T N -1.496 113.178 114.554 0.200 0.000 2.881 253 T HA 0.315 4.673 4.350 0.013 0.000 0.278 253 T C 0.905 175.696 174.700 0.152 0.000 0.982 253 T CA -0.680 61.499 62.100 0.131 0.000 0.989 253 T CB 1.213 70.120 68.868 0.064 0.000 1.058 253 T HN 0.196 nan 8.240 nan 0.000 0.529 254 V N 1.625 121.597 119.914 0.097 0.000 2.231 254 V HA -0.221 3.907 4.120 0.013 0.000 0.248 254 V C 2.963 179.109 176.094 0.087 0.000 1.054 254 V CA 2.256 64.603 62.300 0.079 0.000 1.015 254 V CB -1.200 30.653 31.823 0.050 0.000 0.638 254 V HN 0.919 nan 8.190 nan 0.000 0.444 255 N N 0.315 119.058 118.700 0.071 0.000 2.049 255 N HA -0.227 4.521 4.740 0.013 0.000 0.198 255 N C 1.537 177.105 175.510 0.096 0.000 1.030 255 N CA 2.139 55.228 53.050 0.065 0.000 0.870 255 N CB -0.532 37.981 38.487 0.043 0.000 1.045 255 N HN 0.519 nan 8.380 nan 0.000 0.434 256 D N 0.608 121.090 120.400 0.136 0.000 2.103 256 D HA -0.143 4.505 4.640 0.013 0.000 0.190 256 D C 2.124 178.602 176.300 0.297 0.000 0.997 256 D CA 0.710 54.843 54.000 0.222 0.000 0.833 256 D CB -0.432 40.546 40.800 0.297 0.000 0.961 256 D HN 0.238 nan 8.370 nan 0.000 0.447 257 I N 1.198 121.934 120.570 0.276 0.000 2.113 257 I HA -0.295 3.883 4.170 0.013 0.000 0.242 257 I C 2.398 178.561 176.117 0.076 0.000 1.064 257 I CA 1.397 62.769 61.300 0.121 0.000 1.320 257 I CB -1.376 36.652 38.000 0.047 0.000 1.028 257 I HN 0.187 nan 8.210 nan 0.000 0.406 258 Q N 0.700 120.544 119.800 0.074 0.000 2.077 258 Q HA -0.242 4.106 4.340 0.013 0.000 0.206 258 Q C 2.279 178.316 176.000 0.060 0.000 0.989 258 Q CA 1.816 57.651 55.803 0.053 0.000 0.853 258 Q CB -0.220 28.546 28.738 0.047 0.000 0.907 258 Q HN 0.558 nan 8.270 nan 0.000 0.418 259 K N 0.306 120.752 120.400 0.078 0.000 2.097 259 K HA -0.155 4.172 4.320 0.013 0.000 0.206 259 K C 2.081 178.731 176.600 0.085 0.000 1.049 259 K CA 0.863 57.194 56.287 0.072 0.000 0.933 259 K CB -0.213 32.330 32.500 0.071 0.000 0.717 259 K HN 0.070 nan 8.250 nan 0.000 0.442 260 L N 1.135 122.426 121.223 0.115 0.000 2.042 260 L HA -0.173 4.175 4.340 0.013 0.000 0.210 260 L C 2.004 178.908 176.870 0.057 0.000 1.076 260 L CA 1.500 56.403 54.840 0.104 0.000 0.749 260 L CB -0.272 41.847 42.059 0.101 0.000 0.893 260 L HN -0.095 nan 8.230 nan 0.000 0.432 261 V N -0.051 119.887 119.914 0.039 0.000 2.343 261 V HA -0.196 3.932 4.120 0.013 0.000 0.247 261 V C 2.616 178.745 176.094 0.059 0.000 1.051 261 V CA 1.714 64.032 62.300 0.030 0.000 1.036 261 V CB -1.632 30.202 31.823 0.018 0.000 0.654 261 V HN 0.628 nan 8.190 nan 0.000 0.451 262 G N -0.444 108.396 108.800 0.068 0.000 2.446 262 G HA2 -0.263 3.705 3.960 0.013 0.000 0.217 262 G HA3 -0.263 3.705 3.960 0.013 0.000 0.217 262 G C 1.687 176.667 174.900 0.133 0.000 1.168 262 G CA 0.950 46.104 45.100 0.090 0.000 0.771 262 G HN 0.441 nan 8.290 nan 0.000 0.551 263 K N -0.278 120.190 120.400 0.113 0.000 2.009 263 K HA 0.046 4.373 4.320 0.013 0.000 0.210 263 K C 2.591 179.313 176.600 0.204 0.000 1.049 263 K CA 0.958 57.334 56.287 0.148 0.000 0.929 263 K CB -0.372 32.186 32.500 0.097 0.000 0.714 263 K HN 0.245 nan 8.250 nan 0.000 0.440 264 L N 1.022 122.320 121.223 0.125 0.000 2.079 264 L HA -0.260 4.088 4.340 0.013 0.000 0.210 264 L C 2.197 179.128 176.870 0.101 0.000 1.081 264 L CA 1.151 56.047 54.840 0.094 0.000 0.752 264 L CB -0.436 41.646 42.059 0.038 0.000 0.896 264 L HN 0.262 nan 8.230 nan 0.000 0.433 265 N N -0.748 118.017 118.700 0.108 0.000 2.084 265 N HA -0.252 4.496 4.740 0.013 0.000 0.190 265 N C 1.533 177.096 175.510 0.089 0.000 1.030 265 N CA 1.238 54.339 53.050 0.084 0.000 0.849 265 N CB -0.287 38.252 38.487 0.087 0.000 1.012 265 N HN 0.347 nan 8.380 nan 0.000 0.423 266 W N 1.360 122.670 121.300 0.017 0.000 2.338 266 W HA -0.068 4.602 4.660 0.016 0.000 0.304 266 W C 2.154 178.687 176.519 0.023 0.000 1.212 266 W CA 2.124 59.477 57.345 0.013 0.000 1.264 266 W CB -0.569 28.894 29.460 0.004 0.000 1.142 266 W HN 0.118 nan 8.180 nan 0.000 0.512 267 A N -0.338 122.554 122.820 0.121 0.000 2.019 267 A HA -0.185 4.143 4.320 0.013 0.000 0.219 267 A C 1.985 179.528 177.584 -0.069 0.000 1.164 267 A CA 2.010 54.081 52.037 0.057 0.000 0.644 267 A CB -1.136 18.017 19.000 0.254 0.000 0.805 267 A HN 0.261 nan 8.150 nan 0.000 0.449 268 S N -0.037 115.613 115.700 -0.082 0.000 2.400 268 S HA -0.204 4.274 4.470 0.013 0.000 0.232 268 S C 2.047 176.534 174.600 -0.188 0.000 1.025 268 S CA 1.379 59.526 58.200 -0.089 0.000 0.993 268 S CB -0.273 62.887 63.200 -0.065 0.000 0.808 268 S HN 0.621 nan 8.310 nan 0.000 0.478 269 Q N 0.683 120.286 119.800 -0.328 0.000 1.993 269 Q HA -0.064 4.284 4.340 0.013 0.000 0.202 269 Q C 2.458 178.224 176.000 -0.390 0.000 0.984 269 Q CA 1.308 56.873 55.803 -0.396 0.000 0.837 269 Q CB -0.699 27.731 28.738 -0.512 0.000 0.902 269 Q HN 0.673 nan 8.270 nan 0.000 0.423 270 I N -1.515 118.776 120.570 -0.465 0.000 2.333 270 I HA -0.106 4.071 4.170 0.013 0.000 0.246 270 I C 0.144 176.018 176.117 -0.405 0.000 1.106 270 I CA 0.809 61.844 61.300 -0.443 0.000 1.411 270 I CB -0.213 37.447 38.000 -0.567 0.000 1.082 270 I HN -0.084 nan 8.210 nan 0.000 0.420 271 Y N 2.986 123.184 120.300 -0.170 0.000 2.383 271 Y HA 0.500 5.057 4.550 0.011 0.000 0.344 271 Y C -2.148 173.693 175.900 -0.097 0.000 0.986 271 Y CA -2.895 55.143 58.100 -0.103 0.000 1.175 271 Y CB -0.155 38.264 38.460 -0.069 0.000 1.152 271 Y HN 0.107 nan 8.280 nan 0.000 0.511 272 P HA 0.171 nan 4.420 nan 0.000 0.271 272 P C 0.689 178.010 177.300 0.035 0.000 1.216 272 P CA 0.821 63.933 63.100 0.020 0.000 0.776 272 P CB 0.937 32.639 31.700 0.004 0.000 0.881 273 G N 2.081 110.883 108.800 0.004 0.000 2.179 273 G HA2 -0.218 3.750 3.960 0.013 0.000 0.260 273 G HA3 -0.218 3.750 3.960 0.013 0.000 0.260 273 G C 0.320 175.215 174.900 -0.009 0.000 0.977 273 G CA -0.494 44.604 45.100 -0.004 0.000 0.641 273 G HN 0.430 nan 8.290 nan 0.000 0.533 274 I N 0.508 121.077 120.570 -0.001 0.000 2.754 274 I HA 0.412 4.589 4.170 0.013 0.000 0.285 274 I C 0.699 176.805 176.117 -0.019 0.000 1.166 274 I CA 0.624 61.917 61.300 -0.011 0.000 1.417 274 I CB 1.165 39.168 38.000 0.004 0.000 1.382 274 I HN 0.202 nan 8.210 nan 0.000 0.588 275 K N 3.159 123.544 120.400 -0.026 0.000 2.508 275 K HA 0.589 4.917 4.320 0.013 0.000 0.260 275 K C -0.250 176.330 176.600 -0.033 0.000 0.949 275 K CA -0.486 55.783 56.287 -0.029 0.000 0.834 275 K CB 2.471 34.951 32.500 -0.032 0.000 1.365 275 K HN 0.336 nan 8.250 nan 0.000 0.437 276 V N -0.575 119.319 119.914 -0.032 0.000 3.486 276 V HA 0.261 4.388 4.120 0.013 0.000 0.335 276 V C 1.098 177.168 176.094 -0.039 0.000 1.506 276 V CA -0.234 62.043 62.300 -0.038 0.000 1.206 276 V CB 0.487 32.295 31.823 -0.025 0.000 1.049 276 V HN 0.738 nan 8.190 nan 0.000 0.502 277 R N 1.399 121.876 120.500 -0.037 0.000 2.103 277 R HA -0.188 4.160 4.340 0.013 0.000 0.234 277 R C 2.144 178.419 176.300 -0.042 0.000 1.132 277 R CA 2.883 58.962 56.100 -0.036 0.000 0.925 277 R CB -0.407 29.872 30.300 -0.034 0.000 0.842 277 R HN 0.516 nan 8.270 nan 0.000 0.430 278 Q N -0.384 119.386 119.800 -0.049 0.000 2.291 278 Q HA 0.082 4.429 4.340 0.013 0.000 0.205 278 Q C 0.071 176.027 176.000 -0.073 0.000 0.970 278 Q CA 0.600 56.370 55.803 -0.056 0.000 0.876 278 Q CB -0.097 28.607 28.738 -0.058 0.000 0.935 278 Q HN 0.193 nan 8.270 nan 0.000 0.455 282 L N 2.107 123.305 121.223 -0.041 0.000 2.261 282 L HA -0.086 4.262 4.340 0.013 0.000 0.216 282 L C 1.915 178.775 176.870 -0.017 0.000 1.114 282 L CA 1.578 56.397 54.840 -0.035 0.000 0.777 282 L CB -0.364 41.660 42.059 -0.058 0.000 0.910 282 L HN 0.189 nan 8.230 nan 0.000 0.440 283 L N -1.336 119.879 121.223 -0.014 0.000 2.217 283 L HA -0.081 4.266 4.340 0.013 0.000 0.211 283 L C 1.034 177.904 176.870 -0.000 0.000 1.107 283 L CA 0.012 54.851 54.840 -0.002 0.000 0.783 283 L CB -0.404 41.655 42.059 0.000 0.000 0.919 283 L HN 0.077 nan 8.230 nan 0.000 0.442 284 R N 0.782 121.279 120.500 -0.005 0.000 2.486 284 R HA 0.036 4.384 4.340 0.013 0.000 0.304 284 R C 1.311 177.611 176.300 0.000 0.000 0.913 284 R CA 0.880 56.978 56.100 -0.003 0.000 1.124 284 R CB -0.289 30.006 30.300 -0.007 0.000 0.891 284 R HN 0.380 nan 8.270 nan 0.000 0.410 285 G N 1.681 110.482 108.800 0.002 0.000 2.267 285 G HA2 -0.374 3.594 3.960 0.013 0.000 0.257 285 G HA3 -0.374 3.594 3.960 0.013 0.000 0.257 285 G C 0.310 175.214 174.900 0.007 0.000 0.998 285 G CA 0.381 45.484 45.100 0.004 0.000 0.620 285 G HN 0.810 nan 8.290 nan 0.000 0.529 286 T N -0.099 114.460 114.554 0.009 0.000 2.867 286 T HA 0.285 4.643 4.350 0.013 0.000 0.290 286 T C 1.343 176.050 174.700 0.012 0.000 1.025 286 T CA 1.156 63.264 62.100 0.013 0.000 1.146 286 T CB 1.068 69.946 68.868 0.016 0.000 1.024 286 T HN 0.970 nan 8.240 nan 0.000 0.519 287 K N 1.424 121.832 120.400 0.013 0.000 2.352 287 K HA 0.531 4.859 4.320 0.013 0.000 0.194 287 K C 0.500 177.107 176.600 0.013 0.000 1.038 287 K CA -0.048 56.246 56.287 0.012 0.000 1.023 287 K CB 0.572 33.079 32.500 0.011 0.000 0.840 287 K HN 0.785 nan 8.250 nan 0.000 0.519 288 A N 0.527 123.357 122.820 0.016 0.000 2.605 288 A HA 0.410 4.737 4.320 0.013 0.000 0.294 288 A C -0.107 177.490 177.584 0.021 0.000 1.062 288 A CA -0.745 51.302 52.037 0.016 0.000 0.682 288 A CB 0.879 19.888 19.000 0.015 0.000 1.278 288 A HN 0.034 nan 8.150 nan 0.000 0.410 289 L N 0.952 122.187 121.223 0.020 0.000 2.131 289 L HA -0.092 4.255 4.340 0.013 0.000 0.210 289 L C 2.676 179.562 176.870 0.028 0.000 1.092 289 L CA 2.835 57.690 54.840 0.025 0.000 0.759 289 L CB -0.703 41.368 42.059 0.021 0.000 0.903 289 L HN 0.932 nan 8.230 nan 0.000 0.435 290 T N -3.457 111.110 114.554 0.021 0.000 3.113 290 T HA -0.037 4.321 4.350 0.013 0.000 0.256 290 T C 0.810 175.524 174.700 0.024 0.000 1.131 290 T CA -0.215 61.897 62.100 0.020 0.000 1.074 290 T CB -0.417 68.459 68.868 0.012 0.000 0.944 290 T HN 0.377 nan 8.240 nan 0.000 0.516 291 E N 1.800 122.017 120.200 0.028 0.000 2.418 291 E HA 0.249 4.607 4.350 0.013 0.000 0.261 291 E C -0.197 176.431 176.600 0.046 0.000 1.070 291 E CA -0.589 55.830 56.400 0.031 0.000 0.931 291 E CB 0.776 30.493 29.700 0.028 0.000 0.954 291 E HN 0.317 nan 8.360 nan 0.000 0.439 292 V N 1.651 121.594 119.914 0.048 0.000 2.628 292 V HA 0.602 4.730 4.120 0.013 0.000 0.306 292 V C -0.690 175.446 176.094 0.069 0.000 1.045 292 V CA -0.883 61.460 62.300 0.070 0.000 0.905 292 V CB 1.330 33.191 31.823 0.064 0.000 0.997 292 V HN 0.524 nan 8.190 nan 0.000 0.436 293 I N 6.171 126.797 120.570 0.093 0.000 2.436 293 I HA 0.528 4.705 4.170 0.013 0.000 0.289 293 I C -2.253 173.905 176.117 0.069 0.000 1.010 293 I CA -2.233 59.105 61.300 0.064 0.000 1.098 293 I CB 2.122 40.147 38.000 0.041 0.000 1.266 293 I HN 0.594 nan 8.210 nan 0.000 0.434 294 P HA 0.070 nan 4.420 nan 0.000 0.264 294 P C -0.307 176.999 177.300 0.010 0.000 1.229 294 P CA -0.265 62.859 63.100 0.041 0.000 0.780 294 P CB 0.591 32.306 31.700 0.026 0.000 0.808 295 L N 3.844 125.068 121.223 0.002 0.000 2.597 295 L HA 0.025 4.372 4.340 0.013 0.000 0.271 295 L C 1.518 178.356 176.870 -0.055 0.000 1.157 295 L CA 0.525 55.318 54.840 -0.078 0.000 0.928 295 L CB -0.037 41.935 42.059 -0.145 0.000 1.216 295 L HN 0.455 nan 8.230 nan 0.000 0.481 296 T N 1.638 116.156 114.554 -0.060 0.000 2.855 296 T HA -0.057 4.301 4.350 0.013 0.000 0.322 296 T C 1.298 175.970 174.700 -0.046 0.000 1.088 296 T CA 0.420 62.494 62.100 -0.044 0.000 1.104 296 T CB 0.702 69.544 68.868 -0.044 0.000 0.996 296 T HN 0.841 nan 8.240 nan 0.000 0.549 297 E N 1.644 121.826 120.200 -0.031 0.000 2.085 297 E HA -0.216 4.142 4.350 0.013 0.000 0.194 297 E C 1.728 178.305 176.600 -0.037 0.000 0.994 297 E CA 1.800 58.183 56.400 -0.028 0.000 0.801 297 E CB -0.236 29.453 29.700 -0.018 0.000 0.743 297 E HN 0.858 nan 8.360 nan 0.000 0.453 298 E N 0.541 120.718 120.200 -0.039 0.000 2.153 298 E HA -0.140 4.218 4.350 0.013 0.000 0.194 298 E C 1.947 178.511 176.600 -0.059 0.000 0.988 298 E CA 1.421 57.795 56.400 -0.042 0.000 0.811 298 E CB -0.216 29.461 29.700 -0.038 0.000 0.746 298 E HN 0.494 nan 8.360 nan 0.000 0.466 299 A N 1.011 123.786 122.820 -0.076 0.000 1.898 299 A HA -0.187 4.140 4.320 0.013 0.000 0.216 299 A C 1.926 179.440 177.584 -0.116 0.000 1.181 299 A CA 1.143 53.114 52.037 -0.110 0.000 0.620 299 A CB -0.262 18.651 19.000 -0.145 0.000 0.819 299 A HN 0.059 nan 8.150 nan 0.000 0.442 300 E N 0.094 120.238 120.200 -0.094 0.000 2.023 300 E HA -0.209 4.148 4.350 0.013 0.000 0.196 300 E C 2.067 178.633 176.600 -0.057 0.000 1.003 300 E CA 1.110 57.466 56.400 -0.073 0.000 0.809 300 E CB -0.705 28.969 29.700 -0.042 0.000 0.755 300 E HN 0.626 nan 8.360 nan 0.000 0.449 301 L N 0.898 122.093 121.223 -0.046 0.000 2.051 301 L HA -0.262 4.086 4.340 0.013 0.000 0.214 301 L C 2.657 179.501 176.870 -0.043 0.000 1.076 301 L CA 1.646 56.463 54.840 -0.037 0.000 0.758 301 L CB -0.203 41.837 42.059 -0.032 0.000 0.890 301 L HN 0.233 nan 8.230 nan 0.000 0.433 302 E N -0.162 120.004 120.200 -0.055 0.000 2.046 302 E HA -0.239 4.119 4.350 0.013 0.000 0.190 302 E C 2.373 178.933 176.600 -0.066 0.000 0.982 302 E CA 0.840 57.205 56.400 -0.059 0.000 0.800 302 E CB -0.041 29.619 29.700 -0.066 0.000 0.756 302 E HN 0.477 nan 8.360 nan 0.000 0.449 303 L N 0.513 121.684 121.223 -0.087 0.000 2.012 303 L HA -0.220 4.127 4.340 0.013 0.000 0.210 303 L C 2.532 179.370 176.870 -0.053 0.000 1.073 303 L CA 1.521 56.306 54.840 -0.091 0.000 0.748 303 L CB -0.431 41.546 42.059 -0.137 0.000 0.891 303 L HN 0.240 nan 8.230 nan 0.000 0.431 304 A N 0.043 122.838 122.820 -0.041 0.000 1.859 304 A HA -0.340 3.987 4.320 0.013 0.000 0.217 304 A C 2.030 179.596 177.584 -0.030 0.000 1.198 304 A CA 2.103 54.126 52.037 -0.024 0.000 0.629 304 A CB -0.891 18.098 19.000 -0.018 0.000 0.830 304 A HN 0.582 nan 8.150 nan 0.000 0.446 305 E N 0.547 120.726 120.200 -0.035 0.000 2.136 305 E HA -0.267 4.091 4.350 0.013 0.000 0.202 305 E C 1.709 178.281 176.600 -0.047 0.000 1.019 305 E CA 2.226 58.604 56.400 -0.036 0.000 0.819 305 E CB -0.338 29.340 29.700 -0.036 0.000 0.739 305 E HN 0.598 nan 8.360 nan 0.000 0.458 306 N N 0.078 118.746 118.700 -0.053 0.000 2.142 306 N HA -0.089 4.658 4.740 0.013 0.000 0.186 306 N C 1.785 177.244 175.510 -0.085 0.000 1.023 306 N CA 1.236 54.245 53.050 -0.069 0.000 0.852 306 N CB -0.330 38.120 38.487 -0.061 0.000 0.998 306 N HN 0.209 nan 8.380 nan 0.000 0.424 307 R N 0.900 121.366 120.500 -0.058 0.000 2.119 307 R HA -0.115 4.232 4.340 0.013 0.000 0.246 307 R C 1.806 178.065 176.300 -0.068 0.000 1.146 307 R CA 1.105 57.174 56.100 -0.051 0.000 0.962 307 R CB -0.043 30.245 30.300 -0.019 0.000 0.863 307 R HN 0.280 nan 8.270 nan 0.000 0.442 308 E N 0.481 120.646 120.200 -0.058 0.000 2.031 308 E HA -0.164 4.194 4.350 0.013 0.000 0.193 308 E C 2.077 178.628 176.600 -0.082 0.000 0.994 308 E CA 0.912 57.280 56.400 -0.053 0.000 0.800 308 E CB -0.175 29.503 29.700 -0.036 0.000 0.752 308 E HN 0.233 nan 8.360 nan 0.000 0.447 309 I N 1.228 121.737 120.570 -0.101 0.000 2.248 309 I HA -0.282 3.896 4.170 0.013 0.000 0.248 309 I C 2.458 178.382 176.117 -0.323 0.000 1.107 309 I CA 1.151 62.367 61.300 -0.140 0.000 1.373 309 I CB -1.006 36.922 38.000 -0.120 0.000 1.055 309 I HN 0.121 nan 8.210 nan 0.000 0.418 310 L N -0.128 120.868 121.223 -0.379 0.000 2.291 310 L HA -0.148 4.200 4.340 0.013 0.000 0.214 310 L C 2.471 179.174 176.870 -0.279 0.000 1.120 310 L CA 0.614 55.130 54.840 -0.539 0.000 0.799 310 L CB -0.547 41.325 42.059 -0.311 0.000 0.925 310 L HN 0.138 nan 8.230 nan 0.000 0.446 311 K N 0.744 121.059 120.400 -0.142 0.000 2.057 311 K HA -0.095 4.232 4.320 0.013 0.000 0.207 311 K C 0.740 177.344 176.600 0.008 0.000 1.049 311 K CA 0.732 56.992 56.287 -0.045 0.000 0.931 311 K CB -0.276 32.208 32.500 -0.027 0.000 0.714 311 K HN 0.315 nan 8.250 nan 0.000 0.440 312 E N 2.103 122.315 120.200 0.020 0.000 2.351 312 E HA 0.040 4.398 4.350 0.013 0.000 0.266 312 E C -2.378 174.324 176.600 0.169 0.000 1.031 312 E CA -1.800 54.650 56.400 0.083 0.000 0.911 312 E CB 0.655 30.402 29.700 0.078 0.000 0.986 312 E HN -0.043 nan 8.360 nan 0.000 0.446 313 P HA 0.009 nan 4.420 nan 0.000 0.271 313 P C -1.322 175.984 177.300 0.009 0.000 1.216 313 P CA -0.218 62.969 63.100 0.147 0.000 0.776 313 P CB 0.925 32.723 31.700 0.164 0.000 0.881 314 V N 4.400 124.297 119.914 -0.028 0.000 2.638 314 V HA 0.610 4.738 4.120 0.013 0.000 0.306 314 V C -1.130 174.824 176.094 -0.233 0.000 1.052 314 V CA -0.371 61.764 62.300 -0.275 0.000 0.885 314 V CB 1.297 32.967 31.823 -0.256 0.000 0.999 314 V HN 0.778 nan 8.190 nan 0.000 0.424 315 H N 3.781 122.735 119.070 -0.194 0.000 3.016 315 H HA 0.850 5.415 4.556 0.014 0.000 0.362 315 H C -0.349 174.434 175.328 -0.908 0.000 1.233 315 H CA -0.427 55.296 56.048 -0.541 0.000 1.124 315 H CB 2.189 31.738 29.762 -0.355 0.000 1.850 315 H HN 0.908 nan 8.280 nan 0.000 0.549 316 G N 0.059 107.775 108.800 -1.807 0.000 3.166 316 G HA2 0.560 4.527 3.960 0.013 0.000 0.267 316 G HA3 0.560 4.527 3.960 0.013 0.000 0.267 316 G C -1.267 172.948 174.900 -1.143 0.000 1.256 316 G CA -0.490 43.858 45.100 -1.254 0.000 0.859 316 G HN 0.511 nan 8.290 nan 0.000 0.590 317 V N -1.049 118.607 119.914 -0.431 0.000 3.167 317 V HA 0.550 4.677 4.120 0.013 0.000 0.310 317 V C -1.097 175.027 176.094 0.051 0.000 1.207 317 V CA -0.846 61.297 62.300 -0.261 0.000 1.059 317 V CB 1.772 33.548 31.823 -0.078 0.000 1.079 317 V HN 0.618 nan 8.190 nan 0.000 0.446 318 Y N -0.253 120.235 120.300 0.315 0.000 2.340 318 Y HA 0.422 4.980 4.550 0.014 0.000 0.327 318 Y C -0.017 176.069 175.900 0.309 0.000 1.321 318 Y CA -0.493 57.807 58.100 0.335 0.000 1.433 318 Y CB 0.342 38.947 38.460 0.241 0.000 1.373 318 Y HN 0.623 nan 8.280 nan 0.000 0.538 319 Y N 1.391 121.932 120.300 0.401 0.000 2.359 319 Y HA 0.189 4.746 4.550 0.012 0.000 0.330 319 Y C -0.378 175.614 175.900 0.153 0.000 1.143 319 Y CA -0.689 57.556 58.100 0.242 0.000 1.318 319 Y CB 0.621 39.292 38.460 0.351 0.000 1.234 319 Y HN 0.557 nan 8.280 nan 0.000 0.522 320 D N 8.600 128.738 120.400 -0.436 0.000 2.473 320 D HA 0.299 4.947 4.640 0.013 0.000 0.226 320 D C -2.089 173.710 176.300 -0.836 0.000 1.089 320 D CA -2.779 50.940 54.000 -0.468 0.000 0.883 320 D CB 1.608 42.285 40.800 -0.205 0.000 1.029 320 D HN 0.337 nan 8.370 nan 0.000 0.517 321 P HA -0.214 nan 4.420 nan 0.000 0.219 321 P C 1.016 178.135 177.300 -0.302 0.000 1.151 321 P CA 1.295 64.021 63.100 -0.624 0.000 0.850 321 P CB 0.106 31.670 31.700 -0.227 0.000 0.784 322 S N -2.435 113.122 115.700 -0.237 0.000 2.786 322 S HA 0.079 4.556 4.470 0.013 0.000 0.223 322 S C 0.516 175.044 174.600 -0.119 0.000 0.956 322 S CA 0.046 58.166 58.200 -0.132 0.000 0.961 322 S CB -0.773 62.370 63.200 -0.095 0.000 0.784 322 S HN 0.074 nan 8.310 nan 0.000 0.519 323 K N 1.012 121.317 120.400 -0.157 0.000 2.480 323 K HA 0.391 4.719 4.320 0.013 0.000 0.258 323 K C -1.679 174.865 176.600 -0.092 0.000 0.990 323 K CA -0.951 55.271 56.287 -0.108 0.000 0.857 323 K CB 1.250 33.690 32.500 -0.100 0.000 1.384 323 K HN 0.257 nan 8.250 nan 0.000 0.446 324 D N 0.811 121.158 120.400 -0.088 0.000 2.294 324 D HA 0.310 4.957 4.640 0.013 0.000 0.250 324 D C -0.167 176.023 176.300 -0.182 0.000 1.058 324 D CA -0.491 53.442 54.000 -0.112 0.000 0.950 324 D CB 0.741 41.474 40.800 -0.112 0.000 1.158 324 D HN 0.245 nan 8.370 nan 0.000 0.453 325 L N 0.127 121.191 121.223 -0.264 0.000 2.357 325 L HA 0.430 4.778 4.340 0.013 0.000 0.273 325 L C -0.341 176.249 176.870 -0.466 0.000 1.080 325 L CA -0.863 53.721 54.840 -0.427 0.000 0.803 325 L CB 0.857 42.562 42.059 -0.591 0.000 1.174 325 L HN 0.257 nan 8.230 nan 0.000 0.443 326 I N 2.297 122.500 120.570 -0.611 0.000 2.512 326 I HA 0.441 4.619 4.170 0.013 0.000 0.287 326 I C -0.287 175.395 176.117 -0.725 0.000 1.069 326 I CA -0.438 60.443 61.300 -0.700 0.000 1.056 326 I CB 1.714 39.173 38.000 -0.901 0.000 1.229 326 I HN 0.563 nan 8.210 nan 0.000 0.429 327 A N 5.553 128.056 122.820 -0.527 0.000 2.318 327 A HA 0.716 5.043 4.320 0.013 0.000 0.324 327 A C -0.440 177.148 177.584 0.007 0.000 1.170 327 A CA -0.525 51.364 52.037 -0.247 0.000 0.810 327 A CB 1.484 20.305 19.000 -0.299 0.000 1.198 327 A HN 0.748 nan 8.150 nan 0.000 0.484 328 E N 2.394 122.675 120.200 0.135 0.000 2.222 328 E HA 0.650 5.008 4.350 0.013 0.000 0.267 328 E C -1.446 175.274 176.600 0.200 0.000 0.884 328 E CA -0.469 56.039 56.400 0.180 0.000 0.764 328 E CB 1.279 31.098 29.700 0.199 0.000 1.169 328 E HN 0.641 nan 8.360 nan 0.000 0.413 329 I N 2.853 123.524 120.570 0.169 0.000 2.569 329 I HA 0.320 4.498 4.170 0.013 0.000 0.296 329 I C -0.644 175.590 176.117 0.195 0.000 1.028 329 I CA -0.896 60.517 61.300 0.189 0.000 1.082 329 I CB 2.007 40.079 38.000 0.119 0.000 1.264 329 I HN 0.430 nan 8.210 nan 0.000 0.429 330 Q N 3.551 123.490 119.800 0.233 0.000 2.387 330 Q HA 0.427 4.775 4.340 0.013 0.000 0.273 330 Q C -0.850 175.292 176.000 0.237 0.000 1.089 330 Q CA -0.901 55.013 55.803 0.185 0.000 0.824 330 Q CB 2.350 31.143 28.738 0.091 0.000 1.367 330 Q HN 0.343 nan 8.270 nan 0.000 0.443 331 K N 1.866 122.330 120.400 0.107 0.000 2.267 331 K HA 0.150 4.478 4.320 0.013 0.000 0.282 331 K C 0.129 176.617 176.600 -0.187 0.000 1.078 331 K CA 0.063 56.245 56.287 -0.175 0.000 0.903 331 K CB 0.634 33.020 32.500 -0.189 0.000 1.111 331 K HN 0.661 nan 8.250 nan 0.000 0.475 332 Q N 2.439 122.092 119.800 -0.245 0.000 1.911 332 Q HA 0.051 4.399 4.340 0.013 0.000 0.202 332 Q C 0.802 176.695 176.000 -0.179 0.000 0.976 332 Q CA 1.406 57.114 55.803 -0.159 0.000 0.845 332 Q CB 0.129 28.795 28.738 -0.120 0.000 0.903 332 Q HN 0.826 nan 8.270 nan 0.000 0.437 333 G N -0.323 108.340 108.800 -0.227 0.000 3.039 333 G HA2 0.197 4.165 3.960 0.013 0.000 0.159 333 G HA3 0.197 4.165 3.960 0.013 0.000 0.159 333 G C -1.159 173.589 174.900 -0.254 0.000 1.284 333 G CA -0.442 44.548 45.100 -0.182 0.000 0.996 333 G HN 0.268 nan 8.290 nan 0.000 0.592 334 Q N -0.057 119.629 119.800 -0.190 0.000 2.295 334 Q HA 0.425 4.773 4.340 0.013 0.000 0.259 334 Q C 1.072 176.938 176.000 -0.223 0.000 0.976 334 Q CA 0.603 56.291 55.803 -0.193 0.000 0.923 334 Q CB 0.570 29.227 28.738 -0.134 0.000 1.185 334 Q HN 1.245 nan 8.270 nan 0.000 0.410 335 G N 3.202 111.822 108.800 -0.300 0.000 2.220 335 G HA2 -0.306 3.661 3.960 0.013 0.000 0.269 335 G HA3 -0.306 3.661 3.960 0.013 0.000 0.269 335 G C -0.040 174.660 174.900 -0.334 0.000 0.977 335 G CA 0.439 45.427 45.100 -0.186 0.000 0.634 335 G HN 0.624 nan 8.290 nan 0.000 0.539 336 Q N -0.999 118.489 119.800 -0.520 0.000 2.230 336 Q HA 0.601 4.949 4.340 0.013 0.000 0.253 336 Q C -0.820 174.797 176.000 -0.638 0.000 0.919 336 Q CA -0.457 55.135 55.803 -0.350 0.000 0.908 336 Q CB 1.079 29.707 28.738 -0.183 0.000 1.245 336 Q HN 0.423 nan 8.270 nan 0.000 0.437 337 W N 0.396 121.748 121.300 0.087 0.000 3.138 337 W HA 0.379 5.047 4.660 0.013 0.000 0.331 337 W C -0.541 176.020 176.519 0.070 0.000 1.166 337 W CA -0.720 56.680 57.345 0.091 0.000 1.212 337 W CB 1.467 31.014 29.460 0.145 0.000 1.399 337 W HN 0.482 nan 8.180 nan 0.000 0.514 338 T N -0.281 114.422 114.554 0.248 0.000 2.888 338 T HA 0.825 5.183 4.350 0.013 0.000 0.284 338 T C -1.205 173.604 174.700 0.181 0.000 1.017 338 T CA -0.690 61.463 62.100 0.089 0.000 1.022 338 T CB 1.784 70.652 68.868 -0.000 0.000 1.013 338 T HN 0.549 nan 8.240 nan 0.000 0.465 339 Y N -0.239 120.048 120.300 -0.021 0.000 2.571 339 Y HA 0.706 5.262 4.550 0.010 0.000 0.341 339 Y C -1.310 174.588 175.900 -0.003 0.000 1.076 339 Y CA -1.276 56.828 58.100 0.005 0.000 1.029 339 Y CB 1.708 40.163 38.460 -0.008 0.000 1.308 339 Y HN 0.846 nan 8.280 nan 0.000 0.461 340 Q N 3.940 123.875 119.800 0.224 0.000 2.345 340 Q HA 0.640 4.988 4.340 0.013 0.000 0.275 340 Q C -1.732 174.448 176.000 0.299 0.000 1.063 340 Q CA -0.826 55.075 55.803 0.163 0.000 0.819 340 Q CB 3.225 32.012 28.738 0.082 0.000 1.356 340 Q HN 0.924 nan 8.270 nan 0.000 0.418 341 I N 2.809 123.545 120.570 0.277 0.000 2.465 341 I HA 0.582 4.760 4.170 0.013 0.000 0.291 341 I C -1.110 175.113 176.117 0.177 0.000 1.014 341 I CA -1.091 60.287 61.300 0.131 0.000 1.093 341 I CB 1.410 39.499 38.000 0.147 0.000 1.267 341 I HN 0.733 nan 8.210 nan 0.000 0.431 342 Y N 2.572 122.838 120.300 -0.057 0.000 2.638 342 Y HA 0.453 5.010 4.550 0.011 0.000 0.335 342 Y C -0.245 175.606 175.900 -0.081 0.000 1.155 342 Y CA -0.939 57.136 58.100 -0.041 0.000 1.046 342 Y CB 1.179 39.619 38.460 -0.034 0.000 1.303 342 Y HN 0.428 nan 8.280 nan 0.000 0.460 343 Q N 0.100 119.985 119.800 0.141 0.000 2.350 343 Q HA 0.297 4.645 4.340 0.013 0.000 0.225 343 Q C -0.812 175.274 176.000 0.143 0.000 0.878 343 Q CA 0.356 56.183 55.803 0.040 0.000 0.935 343 Q CB 1.320 30.061 28.738 0.005 0.000 1.099 343 Q HN 0.757 nan 8.270 nan 0.000 0.527 344 E N 1.381 121.734 120.200 0.255 0.000 2.291 344 E HA 0.219 4.577 4.350 0.013 0.000 0.276 344 E C -2.711 173.978 176.600 0.148 0.000 0.896 344 E CA -2.325 54.192 56.400 0.195 0.000 0.774 344 E CB 2.232 31.993 29.700 0.100 0.000 1.227 344 E HN -0.118 nan 8.360 nan 0.000 0.413 345 P HA -0.171 nan 4.420 nan 0.000 0.260 345 P C -0.178 177.204 177.300 0.137 0.000 1.147 345 P CA 0.981 63.987 63.100 -0.157 0.000 0.758 345 P CB 0.038 31.828 31.700 0.151 0.000 0.744 346 F N -0.455 119.246 119.950 -0.416 0.000 2.705 346 F HA -0.236 4.297 4.527 0.010 0.000 0.413 346 F C 1.009 176.717 175.800 -0.152 0.000 0.588 346 F CA 1.399 59.252 58.000 -0.246 0.000 1.187 346 F CB -1.873 37.026 39.000 -0.167 0.000 1.737 346 F HN 0.288 nan 8.300 nan 0.000 0.285 347 K N 2.111 122.535 120.400 0.040 0.000 2.363 347 K HA 0.294 4.622 4.320 0.013 0.000 0.240 347 K C -0.180 176.480 176.600 0.100 0.000 1.169 347 K CA -0.188 56.134 56.287 0.057 0.000 1.131 347 K CB -0.265 32.276 32.500 0.067 0.000 1.771 347 K HN 0.067 nan 8.250 nan 0.000 0.380 348 N N 1.770 120.525 118.700 0.092 0.000 2.492 348 N HA 0.003 4.751 4.740 0.013 0.000 0.260 348 N C 0.799 176.480 175.510 0.285 0.000 1.215 348 N CA 0.090 53.252 53.050 0.187 0.000 0.923 348 N CB 0.862 39.436 38.487 0.145 0.000 1.092 348 N HN 0.344 nan 8.380 nan 0.000 0.448 349 L N 0.704 122.125 121.223 0.329 0.000 2.316 349 L HA 0.204 4.551 4.340 0.013 0.000 0.207 349 L C 0.689 177.834 176.870 0.458 0.000 1.070 349 L CA 0.629 55.720 54.840 0.418 0.000 0.820 349 L CB 0.239 42.504 42.059 0.343 0.000 0.992 349 L HN 0.527 nan 8.230 nan 0.000 0.466 350 K N -0.807 119.810 120.400 0.362 0.000 2.578 350 K HA 0.316 4.643 4.320 0.013 0.000 0.269 350 K C -1.270 175.423 176.600 0.155 0.000 0.941 350 K CA -0.400 56.047 56.287 0.266 0.000 0.847 350 K CB 1.869 34.518 32.500 0.247 0.000 1.397 350 K HN -0.022 nan 8.250 nan 0.000 0.422 351 T N -0.842 113.693 114.554 -0.033 0.000 2.865 351 T HA 0.927 5.285 4.350 0.013 0.000 0.294 351 T C -0.137 174.158 174.700 -0.675 0.000 1.119 351 T CA -0.354 61.539 62.100 -0.345 0.000 1.007 351 T CB 2.004 70.723 68.868 -0.248 0.000 1.225 351 T HN 0.798 nan 8.240 nan 0.000 0.515 352 G N -0.092 107.963 108.800 -1.242 0.000 2.488 352 G HA2 0.593 4.561 3.960 0.013 0.000 0.301 352 G HA3 0.593 4.561 3.960 0.013 0.000 0.301 352 G C -2.141 172.221 174.900 -0.896 0.000 1.339 352 G CA -0.920 43.541 45.100 -1.065 0.000 0.803 352 G HN 0.813 nan 8.290 nan 0.000 0.482 353 K N -0.621 119.475 120.400 -0.508 0.000 2.527 353 K HA 0.612 4.940 4.320 0.013 0.000 0.260 353 K C -1.948 174.591 176.600 -0.101 0.000 0.937 353 K CA -0.873 55.270 56.287 -0.240 0.000 0.826 353 K CB 2.258 34.673 32.500 -0.140 0.000 1.359 353 K HN 0.582 nan 8.250 nan 0.000 0.434 354 Y N 1.091 121.503 120.300 0.187 0.000 2.338 354 Y HA 0.452 5.009 4.550 0.011 0.000 0.333 354 Y C 0.151 176.146 175.900 0.157 0.000 0.968 354 Y CA -1.273 56.942 58.100 0.191 0.000 1.123 354 Y CB 2.256 40.870 38.460 0.257 0.000 1.165 354 Y HN 0.690 nan 8.280 nan 0.000 0.452 355 A N 4.125 127.103 122.820 0.262 0.000 2.351 355 A HA 0.343 4.671 4.320 0.013 0.000 0.257 355 A C 0.059 177.726 177.584 0.138 0.000 1.087 355 A CA -0.781 51.340 52.037 0.140 0.000 0.798 355 A CB 0.228 19.284 19.000 0.093 0.000 1.033 355 A HN 0.928 nan 8.150 nan 0.000 0.488 356 R N 1.930 122.472 120.500 0.070 0.000 2.502 356 R HA 0.165 4.513 4.340 0.013 0.000 0.292 356 R C -0.889 175.446 176.300 0.057 0.000 0.998 356 R CA 0.456 56.591 56.100 0.059 0.000 1.056 356 R CB -0.342 29.954 30.300 -0.007 0.000 0.939 356 R HN 0.593 nan 8.270 nan 0.000 0.411 357 M N 5.574 125.214 119.600 0.068 0.000 2.319 357 M HA 0.197 4.684 4.480 0.013 0.000 0.343 357 M C 0.074 176.387 176.300 0.021 0.000 1.364 357 M CA -0.184 55.137 55.300 0.035 0.000 1.292 357 M CB 0.622 33.235 32.600 0.020 0.000 1.432 357 M HN 0.510 nan 8.290 nan 0.000 0.448 358 R N 1.625 122.130 120.500 0.008 0.000 2.421 358 R HA 0.498 4.845 4.340 0.013 0.000 0.305 358 R C 0.189 176.479 176.300 -0.016 0.000 1.039 358 R CA -0.072 56.023 56.100 -0.009 0.000 1.003 358 R CB 0.099 30.390 30.300 -0.015 0.000 0.959 358 R HN 0.744 nan 8.270 nan 0.000 0.427 359 G N 1.492 110.275 108.800 -0.028 0.000 3.244 359 G HA2 0.436 4.403 3.960 0.013 0.000 0.197 359 G HA3 0.436 4.403 3.960 0.013 0.000 0.197 359 G C 0.073 174.908 174.900 -0.108 0.000 1.531 359 G CA 0.124 45.199 45.100 -0.043 0.000 0.747 359 G HN 0.584 nan 8.290 nan 0.000 0.763 360 A N -0.847 121.868 122.820 -0.176 0.000 2.051 360 A HA 0.571 4.898 4.320 0.013 0.000 0.218 360 A C 0.274 177.434 177.584 -0.707 0.000 1.575 360 A CA 1.147 52.888 52.037 -0.493 0.000 0.700 360 A CB -0.218 18.460 19.000 -0.536 0.000 1.245 360 A HN 0.756 nan 8.150 nan 0.000 0.536 361 H N -1.760 117.343 119.070 0.056 0.000 3.224 361 H HA 0.655 5.218 4.556 0.012 0.000 0.331 361 H C -0.490 174.890 175.328 0.086 0.000 1.002 361 H CA -0.009 56.071 56.048 0.054 0.000 1.473 361 H CB 0.774 30.560 29.762 0.039 0.000 1.830 361 H HN 0.329 nan 8.280 nan 0.000 0.485 362 T N 1.388 116.043 114.554 0.168 0.000 2.590 362 T HA 0.589 4.946 4.350 0.013 0.000 0.282 362 T C -1.312 173.445 174.700 0.095 0.000 0.989 362 T CA -0.700 61.487 62.100 0.145 0.000 1.091 362 T CB 1.293 70.220 68.868 0.099 0.000 1.460 362 T HN 0.904 nan 8.240 nan 0.000 0.499 363 N N 0.188 118.915 118.700 0.044 0.000 2.823 363 N HA 0.249 4.997 4.740 0.013 0.000 0.251 363 N C -0.346 175.145 175.510 -0.032 0.000 1.392 363 N CA -0.417 52.636 53.050 0.006 0.000 0.864 363 N CB 0.980 39.462 38.487 -0.009 0.000 1.481 363 N HN 0.442 nan 8.380 nan 0.000 0.508 364 D N 0.539 120.957 120.400 0.029 0.000 2.126 364 D HA -0.125 4.522 4.640 0.013 0.000 0.190 364 D C 1.810 178.069 176.300 -0.069 0.000 1.001 364 D CA 1.669 55.728 54.000 0.098 0.000 0.841 364 D CB -0.140 40.763 40.800 0.170 0.000 0.949 364 D HN 0.410 nan 8.370 nan 0.000 0.446 365 V N 0.511 120.214 119.914 -0.352 0.000 2.392 365 V HA -0.262 3.865 4.120 0.013 0.000 0.249 365 V C 2.283 177.896 176.094 -0.801 0.000 1.059 365 V CA 1.736 63.636 62.300 -0.667 0.000 1.051 365 V CB -0.515 30.603 31.823 -1.176 0.000 0.658 365 V HN 0.127 nan 8.190 nan 0.000 0.455 366 K N 0.356 120.300 120.400 -0.759 0.000 2.002 366 K HA -0.174 4.154 4.320 0.013 0.000 0.209 366 K C 2.223 178.651 176.600 -0.286 0.000 1.048 366 K CA 1.602 57.606 56.287 -0.472 0.000 0.930 366 K CB -0.512 31.856 32.500 -0.219 0.000 0.714 366 K HN 0.400 nan 8.250 nan 0.000 0.438 367 Q N 0.428 120.128 119.800 -0.168 0.000 2.077 367 Q HA -0.201 4.147 4.340 0.013 0.000 0.206 367 Q C 2.183 177.912 176.000 -0.452 0.000 0.989 367 Q CA 1.783 57.536 55.803 -0.084 0.000 0.853 367 Q CB -0.475 28.436 28.738 0.289 0.000 0.907 367 Q HN 0.447 nan 8.270 nan 0.000 0.418 368 L N 0.497 121.338 121.223 -0.637 0.000 2.042 368 L HA -0.206 4.142 4.340 0.013 0.000 0.210 368 L C 2.264 178.634 176.870 -0.833 0.000 1.076 368 L CA 1.470 55.620 54.840 -1.149 0.000 0.749 368 L CB -0.442 41.147 42.059 -0.785 0.000 0.893 368 L HN 0.245 nan 8.230 nan 0.000 0.432 369 T N -0.170 114.026 114.554 -0.595 0.000 2.699 369 T HA -0.248 4.109 4.350 0.013 0.000 0.268 369 T C 1.618 176.054 174.700 -0.439 0.000 1.036 369 T CA 1.950 63.761 62.100 -0.482 0.000 1.147 369 T CB -0.119 68.606 68.868 -0.240 0.000 0.862 369 T HN 0.481 nan 8.240 nan 0.000 0.446 370 E N 0.511 120.477 120.200 -0.390 0.000 2.072 370 E HA -0.035 4.323 4.350 0.013 0.000 0.191 370 E C 2.573 178.904 176.600 -0.448 0.000 0.985 370 E CA 0.864 57.060 56.400 -0.340 0.000 0.801 370 E CB -0.219 29.328 29.700 -0.255 0.000 0.750 370 E HN 0.468 nan 8.360 nan 0.000 0.452 371 A N 1.108 123.570 122.820 -0.596 0.000 1.859 371 A HA -0.214 4.114 4.320 0.013 0.000 0.217 371 A C 2.537 179.836 177.584 -0.475 0.000 1.198 371 A CA 1.667 53.361 52.037 -0.572 0.000 0.629 371 A CB -1.035 17.495 19.000 -0.784 0.000 0.830 371 A HN 0.142 nan 8.150 nan 0.000 0.446 372 V N 0.538 120.073 119.914 -0.632 0.000 2.380 372 V HA -0.317 3.811 4.120 0.013 0.000 0.251 372 V C 2.838 178.629 176.094 -0.505 0.000 1.063 372 V CA 2.404 64.244 62.300 -0.767 0.000 1.055 372 V CB -0.748 30.465 31.823 -1.017 0.000 0.657 372 V HN 0.752 nan 8.190 nan 0.000 0.455 373 Q N 0.513 120.077 119.800 -0.393 0.000 2.016 373 Q HA -0.219 4.129 4.340 0.013 0.000 0.200 373 Q C 2.310 178.200 176.000 -0.183 0.000 0.978 373 Q CA 1.838 57.498 55.803 -0.238 0.000 0.833 373 Q CB -0.191 28.432 28.738 -0.191 0.000 0.895 373 Q HN 0.629 nan 8.270 nan 0.000 0.427 374 K N 0.201 120.453 120.400 -0.247 0.000 2.044 374 K HA -0.143 4.185 4.320 0.013 0.000 0.210 374 K C 2.336 178.883 176.600 -0.090 0.000 1.049 374 K CA 1.613 57.771 56.287 -0.215 0.000 0.927 374 K CB -0.249 31.968 32.500 -0.473 0.000 0.713 374 K HN 0.277 nan 8.250 nan 0.000 0.443 375 I N 0.911 121.431 120.570 -0.084 0.000 2.179 375 I HA -0.266 3.911 4.170 0.013 0.000 0.242 375 I C 2.272 178.417 176.117 0.046 0.000 1.088 375 I CA 1.311 62.577 61.300 -0.056 0.000 1.357 375 I CB -0.557 37.398 38.000 -0.076 0.000 1.051 375 I HN 0.202 nan 8.210 nan 0.000 0.409 376 T N 0.012 114.627 114.554 0.102 0.000 2.665 376 T HA -0.225 4.132 4.350 0.013 0.000 0.268 376 T C 1.904 176.635 174.700 0.053 0.000 1.035 376 T CA 2.194 64.373 62.100 0.132 0.000 1.151 376 T CB -0.390 68.541 68.868 0.105 0.000 0.862 376 T HN 0.364 nan 8.240 nan 0.000 0.438 377 T N 1.186 115.744 114.554 0.007 0.000 2.674 377 T HA -0.102 4.256 4.350 0.013 0.000 0.265 377 T C 1.949 176.634 174.700 -0.026 0.000 1.039 377 T CA 1.357 63.451 62.100 -0.009 0.000 1.150 377 T CB -0.293 68.558 68.868 -0.028 0.000 0.864 377 T HN 0.479 nan 8.240 nan 0.000 0.427 378 E N 0.432 120.609 120.200 -0.038 0.000 2.049 378 E HA -0.155 4.203 4.350 0.013 0.000 0.198 378 E C 2.461 178.979 176.600 -0.136 0.000 1.007 378 E CA 1.513 57.861 56.400 -0.086 0.000 0.809 378 E CB -0.072 29.585 29.700 -0.072 0.000 0.749 378 E HN 0.389 nan 8.360 nan 0.000 0.450 379 S N 0.485 116.170 115.700 -0.025 0.000 2.370 379 S HA -0.196 4.281 4.470 0.013 0.000 0.226 379 S C 1.935 176.580 174.600 0.076 0.000 1.033 379 S CA 1.064 59.341 58.200 0.128 0.000 1.011 379 S CB -0.236 63.130 63.200 0.278 0.000 0.852 379 S HN 0.186 nan 8.310 nan 0.000 0.457 380 I N 1.273 121.862 120.570 0.032 0.000 2.226 380 I HA -0.126 4.052 4.170 0.013 0.000 0.245 380 I C 2.193 178.284 176.117 -0.043 0.000 1.100 380 I CA 0.856 62.167 61.300 0.019 0.000 1.374 380 I CB -0.474 37.537 38.000 0.019 0.000 1.057 380 I HN 0.103 nan 8.210 nan 0.000 0.413 381 V N 0.380 120.237 119.914 -0.095 0.000 2.343 381 V HA -0.258 3.869 4.120 0.013 0.000 0.247 381 V C 2.232 178.193 176.094 -0.222 0.000 1.051 381 V CA 1.886 64.110 62.300 -0.127 0.000 1.036 381 V CB -0.422 31.326 31.823 -0.125 0.000 0.654 381 V HN 0.336 nan 8.190 nan 0.000 0.451 382 I N -1.812 118.510 120.570 -0.413 0.000 2.400 382 I HA -0.119 4.058 4.170 0.013 0.000 0.248 382 I C 2.027 177.715 176.117 -0.715 0.000 1.109 382 I CA 1.355 62.219 61.300 -0.727 0.000 1.425 382 I CB -0.156 37.008 38.000 -1.393 0.000 1.094 382 I HN 0.392 nan 8.210 nan 0.000 0.425 383 W N 0.092 121.252 121.300 -0.233 0.000 2.998 383 W HA 0.370 5.037 4.660 0.012 0.000 0.336 383 W C 1.478 177.884 176.519 -0.187 0.000 1.112 383 W CA 0.616 57.753 57.345 -0.346 0.000 1.682 383 W CB -0.190 28.912 29.460 -0.596 0.000 1.065 383 W HN 0.307 nan 8.180 nan 0.000 0.570 384 G N 1.901 110.745 108.800 0.072 0.000 2.155 384 G HA2 -0.295 3.672 3.960 0.013 0.000 0.257 384 G HA3 -0.295 3.672 3.960 0.013 0.000 0.257 384 G C 0.190 175.135 174.900 0.075 0.000 0.983 384 G CA 0.634 45.771 45.100 0.062 0.000 0.676 384 G HN 0.256 nan 8.290 nan 0.000 0.528 385 K N -0.732 119.725 120.400 0.094 0.000 2.509 385 K HA 0.670 4.998 4.320 0.013 0.000 0.266 385 K C -0.604 176.022 176.600 0.043 0.000 0.987 385 K CA -0.297 56.023 56.287 0.056 0.000 0.868 385 K CB 1.984 34.502 32.500 0.029 0.000 1.421 385 K HN 0.290 nan 8.250 nan 0.000 0.444 386 T N 0.426 114.978 114.554 -0.003 0.000 2.797 386 T HA 0.487 4.845 4.350 0.013 0.000 0.279 386 T C -2.575 172.007 174.700 -0.197 0.000 0.991 386 T CA -1.909 60.165 62.100 -0.044 0.000 0.979 386 T CB 1.051 69.940 68.868 0.035 0.000 0.943 386 T HN 0.152 nan 8.240 nan 0.000 0.444 387 P HA 0.225 nan 4.420 nan 0.000 0.270 387 P C -0.556 176.321 177.300 -0.705 0.000 1.223 387 P CA -0.420 62.309 63.100 -0.620 0.000 0.785 387 P CB 0.406 31.619 31.700 -0.812 0.000 0.923 388 K N 1.780 121.874 120.400 -0.510 0.000 2.258 388 K HA 0.313 4.641 4.320 0.013 0.000 0.284 388 K C -0.396 175.965 176.600 -0.400 0.000 1.051 388 K CA -0.131 55.960 56.287 -0.326 0.000 0.923 388 K CB 0.312 32.694 32.500 -0.197 0.000 1.046 388 K HN 0.364 nan 8.250 nan 0.000 0.474 389 F N 1.926 121.843 119.950 -0.056 0.000 2.399 389 F HA 0.283 4.816 4.527 0.011 0.000 0.334 389 F C 0.765 176.600 175.800 0.058 0.000 1.097 389 F CA -0.544 57.434 58.000 -0.037 0.000 1.076 389 F CB 1.208 40.161 39.000 -0.079 0.000 1.162 389 F HN 0.119 nan 8.300 nan 0.000 0.495 390 K N 4.680 125.236 120.400 0.259 0.000 2.394 390 K HA 0.559 4.886 4.320 0.013 0.000 0.260 390 K C -1.293 175.431 176.600 0.208 0.000 0.967 390 K CA -0.446 55.968 56.287 0.211 0.000 0.855 390 K CB 1.529 34.099 32.500 0.116 0.000 1.101 390 K HN 0.515 nan 8.250 nan 0.000 0.433 391 L N 4.532 125.922 121.223 0.278 0.000 2.346 391 L HA 0.409 4.757 4.340 0.013 0.000 0.276 391 L C -1.819 175.202 176.870 0.251 0.000 1.006 391 L CA -2.173 52.741 54.840 0.124 0.000 0.817 391 L CB 2.016 43.933 42.059 -0.236 0.000 1.272 391 L HN 0.406 nan 8.230 nan 0.000 0.421 392 P HA 0.065 nan 4.420 nan 0.000 0.261 392 P C -0.384 177.125 177.300 0.349 0.000 1.650 392 P CA 0.656 63.914 63.100 0.263 0.000 0.846 392 P CB 0.150 31.958 31.700 0.180 0.000 1.758 393 I N -0.850 119.959 120.570 0.398 0.000 2.647 393 I HA 0.254 4.431 4.170 0.013 0.000 0.295 393 I C -0.343 175.777 176.117 0.004 0.000 1.078 393 I CA -1.089 60.299 61.300 0.147 0.000 1.048 393 I CB 2.679 40.639 38.000 -0.068 0.000 1.239 393 I HN -0.218 nan 8.210 nan 0.000 0.421 394 Q N 5.489 125.087 119.800 -0.337 0.000 2.352 394 Q HA 0.150 4.498 4.340 0.013 0.000 0.260 394 Q C 0.577 176.574 176.000 -0.005 0.000 0.976 394 Q CA -0.333 55.110 55.803 -0.599 0.000 0.881 394 Q CB 1.514 29.978 28.738 -0.456 0.000 1.235 394 Q HN 0.554 nan 8.270 nan 0.000 0.419 395 K N 2.474 122.907 120.400 0.054 0.000 2.074 395 K HA -0.207 4.120 4.320 0.013 0.000 0.209 395 K C 1.559 178.317 176.600 0.263 0.000 1.048 395 K CA 1.644 58.100 56.287 0.281 0.000 0.926 395 K CB 0.188 32.729 32.500 0.067 0.000 0.713 395 K HN 0.511 nan 8.250 nan 0.000 0.444 396 E N -0.091 120.169 120.200 0.100 0.000 2.051 396 E HA -0.118 4.240 4.350 0.013 0.000 0.192 396 E C 2.072 178.732 176.600 0.101 0.000 0.991 396 E CA 1.678 58.123 56.400 0.076 0.000 0.799 396 E CB -0.679 29.027 29.700 0.010 0.000 0.748 396 E HN 0.263 nan 8.360 nan 0.000 0.449 397 T N 0.766 115.376 114.554 0.093 0.000 2.635 397 T HA -0.222 4.136 4.350 0.013 0.000 0.267 397 T C 1.382 176.220 174.700 0.230 0.000 1.040 397 T CA 1.405 63.569 62.100 0.107 0.000 1.156 397 T CB -0.598 68.305 68.868 0.058 0.000 0.863 397 T HN 0.433 nan 8.240 nan 0.000 0.430 398 W N 2.196 123.594 121.300 0.162 0.000 2.335 398 W HA -0.165 4.501 4.660 0.010 0.000 0.311 398 W C 2.046 178.817 176.519 0.420 0.000 1.213 398 W CA 1.273 58.791 57.345 0.287 0.000 1.274 398 W CB -0.148 29.505 29.460 0.323 0.000 1.148 398 W HN 0.257 nan 8.180 nan 0.000 0.498 399 E N 0.084 120.419 120.200 0.225 0.000 2.023 399 E HA -0.208 4.149 4.350 0.013 0.000 0.196 399 E C 2.006 178.424 176.600 -0.303 0.000 1.003 399 E CA 2.442 58.831 56.400 -0.018 0.000 0.809 399 E CB -0.971 28.779 29.700 0.084 0.000 0.755 399 E HN 0.204 nan 8.360 nan 0.000 0.449 400 T N 0.568 115.050 114.554 -0.120 0.000 2.624 400 T HA -0.225 4.133 4.350 0.013 0.000 0.268 400 T C 1.389 175.997 174.700 -0.153 0.000 1.041 400 T CA 1.887 63.910 62.100 -0.128 0.000 1.159 400 T CB -0.528 68.327 68.868 -0.021 0.000 0.863 400 T HN 0.370 nan 8.240 nan 0.000 0.434 401 W N 1.604 122.758 121.300 -0.243 0.000 2.380 401 W HA -0.060 4.610 4.660 0.018 0.000 0.317 401 W C 2.387 178.723 176.519 -0.305 0.000 1.196 401 W CA 1.234 58.440 57.345 -0.232 0.000 1.307 401 W CB -0.661 28.694 29.460 -0.176 0.000 1.157 401 W HN 0.503 nan 8.180 nan 0.000 0.483 402 W N 1.576 122.484 121.300 -0.654 0.000 2.355 402 W HA -0.210 4.456 4.660 0.010 0.000 0.309 402 W C 1.794 177.964 176.519 -0.583 0.000 1.206 402 W CA 2.384 59.171 57.345 -0.930 0.000 1.284 402 W CB -1.605 27.145 29.460 -1.184 0.000 1.145 402 W HN 0.046 nan 8.180 nan 0.000 0.502 403 T N -0.960 112.594 114.554 -1.666 0.000 3.118 403 T HA -0.137 4.221 4.350 0.013 0.000 0.269 403 T C 1.140 175.405 174.700 -0.725 0.000 1.166 403 T CA 1.659 62.794 62.100 -1.608 0.000 1.073 403 T CB -0.357 67.684 68.868 -1.378 0.000 0.884 403 T HN 0.444 nan 8.240 nan 0.000 0.550 404 E N -1.184 118.679 120.200 -0.563 0.000 2.572 404 E HA 0.189 4.547 4.350 0.013 0.000 0.220 404 E C -0.677 175.743 176.600 -0.300 0.000 0.945 404 E CA -0.508 55.679 56.400 -0.354 0.000 1.070 404 E CB 0.464 30.003 29.700 -0.269 0.000 1.090 404 E HN 0.548 nan 8.360 nan 0.000 0.506 405 Y N 2.260 122.176 120.300 -0.639 0.000 2.335 405 Y HA -0.051 4.509 4.550 0.015 0.000 0.331 405 Y C 1.148 176.792 175.900 -0.427 0.000 1.094 405 Y CA -0.960 56.741 58.100 -0.665 0.000 1.253 405 Y CB 0.395 38.060 38.460 -1.325 0.000 1.203 405 Y HN 0.144 nan 8.280 nan 0.000 0.508 406 W N 4.131 124.988 121.300 -0.738 0.000 2.364 406 W HA -0.142 4.525 4.660 0.013 0.000 0.281 406 W C -0.304 175.951 176.519 -0.441 0.000 1.219 406 W CA 0.578 57.614 57.345 -0.514 0.000 1.220 406 W CB -0.460 28.721 29.460 -0.465 0.000 1.127 406 W HN 0.553 nan 8.180 nan 0.000 0.556 407 Q N 1.288 119.933 119.800 -1.924 0.000 2.230 407 Q HA 0.497 4.845 4.340 0.013 0.000 0.248 407 Q C -0.159 175.561 176.000 -0.466 0.000 0.915 407 Q CA -0.401 54.550 55.803 -1.419 0.000 0.900 407 Q CB 1.689 29.294 28.738 -1.887 0.000 1.229 407 Q HN 0.051 nan 8.270 nan 0.000 0.439 408 A N 2.658 125.326 122.820 -0.254 0.000 2.492 408 A HA 0.329 4.657 4.320 0.013 0.000 0.254 408 A C -0.083 177.501 177.584 0.001 0.000 1.091 408 A CA 0.413 52.401 52.037 -0.083 0.000 0.768 408 A CB 0.531 19.495 19.000 -0.059 0.000 1.028 408 A HN 0.666 nan 8.150 nan 0.000 0.498 409 T N 2.777 117.381 114.554 0.082 0.000 2.864 409 T HA 0.676 5.034 4.350 0.013 0.000 0.299 409 T C -1.543 173.384 174.700 0.377 0.000 1.166 409 T CA -0.461 61.782 62.100 0.238 0.000 1.007 409 T CB 1.120 70.188 68.868 0.333 0.000 1.219 409 T HN 1.171 nan 8.240 nan 0.000 0.506 410 W N 3.974 125.385 121.300 0.185 0.000 3.161 410 W HA 0.576 5.245 4.660 0.017 0.000 0.314 410 W C -2.876 173.589 176.519 -0.090 0.000 1.245 410 W CA -0.950 56.456 57.345 0.102 0.000 1.191 410 W CB 0.773 30.219 29.460 -0.024 0.000 1.392 410 W HN 0.695 nan 8.180 nan 0.000 0.568 411 I N 4.441 124.380 120.570 -1.051 0.000 2.534 411 I HA 0.244 4.421 4.170 0.013 0.000 0.288 411 I C -2.073 173.058 176.117 -1.642 0.000 1.077 411 I CA -2.064 58.462 61.300 -1.290 0.000 1.051 411 I CB 2.677 39.811 38.000 -1.444 0.000 1.234 411 I HN 0.033 nan 8.210 nan 0.000 0.425 412 P HA -0.027 nan 4.420 nan 0.000 0.272 412 P C -0.389 176.767 177.300 -0.239 0.000 1.248 412 P CA -0.324 62.453 63.100 -0.538 0.000 0.799 412 P CB 0.435 32.122 31.700 -0.022 0.000 0.997 413 E N 1.431 121.605 120.200 -0.042 0.000 2.529 413 E HA -0.034 4.324 4.350 0.013 0.000 0.259 413 E C -0.856 175.826 176.600 0.137 0.000 0.966 413 E CA 0.434 56.842 56.400 0.013 0.000 0.937 413 E CB 0.140 29.847 29.700 0.010 0.000 0.923 413 E HN 0.384 nan 8.360 nan 0.000 0.468 414 W N 3.048 124.283 121.300 -0.108 0.000 2.988 414 W HA 0.503 5.167 4.660 0.006 0.000 0.355 414 W C -1.469 175.029 176.519 -0.035 0.000 1.233 414 W CA -0.950 56.362 57.345 -0.055 0.000 1.176 414 W CB 0.230 29.619 29.460 -0.118 0.000 1.477 414 W HN 0.559 nan 8.180 nan 0.000 0.582 415 E N 0.772 121.024 120.200 0.087 0.000 2.383 415 E HA 0.515 4.873 4.350 0.013 0.000 0.275 415 E C -1.924 174.837 176.600 0.269 0.000 0.918 415 E CA -0.845 55.472 56.400 -0.138 0.000 0.764 415 E CB 2.837 32.487 29.700 -0.083 0.000 1.252 415 E HN 0.197 nan 8.360 nan 0.000 0.449 416 F N 2.698 122.659 119.950 0.019 0.000 2.484 416 F HA 0.391 4.918 4.527 -0.000 0.000 0.360 416 F C -0.772 175.107 175.800 0.132 0.000 1.101 416 F CA -0.524 57.612 58.000 0.227 0.000 1.251 416 F CB 1.397 40.493 39.000 0.159 0.000 1.132 416 F HN 0.309 nan 8.300 nan 0.000 0.570 417 V N 7.534 127.162 119.914 -0.476 0.000 2.482 417 V HA 0.292 4.419 4.120 0.013 0.000 0.295 417 V C -0.372 175.213 176.094 -0.849 0.000 1.026 417 V CA -0.811 61.188 62.300 -0.501 0.000 0.856 417 V CB 1.195 32.931 31.823 -0.146 0.000 1.001 417 V HN 0.838 nan 8.190 nan 0.000 0.424 418 N N 4.383 122.526 118.700 -0.928 0.000 3.167 418 N HA 0.017 4.764 4.740 0.013 0.000 0.318 418 N C 0.266 175.665 175.510 -0.184 0.000 1.268 418 N CA 0.436 53.135 53.050 -0.585 0.000 1.197 418 N CB -0.007 38.300 38.487 -0.300 0.000 1.464 418 N HN 0.761 nan 8.380 nan 0.000 0.555 419 T N 1.435 115.914 114.554 -0.124 0.000 3.471 419 T HA 0.344 4.702 4.350 0.013 0.000 0.355 419 T C -2.433 172.277 174.700 0.017 0.000 1.775 419 T CA -1.877 60.200 62.100 -0.039 0.000 1.305 419 T CB 0.098 68.944 68.868 -0.036 0.000 1.171 419 T HN 0.162 nan 8.240 nan 0.000 0.776 420 P HA 0.084 nan 4.420 nan 0.000 0.269 420 P C -2.307 175.009 177.300 0.027 0.000 1.200 420 P CA -0.743 62.383 63.100 0.043 0.000 0.779 420 P CB -0.027 31.695 31.700 0.037 0.000 0.841 421 P HA 0.121 nan 4.420 nan 0.000 0.271 421 P C -0.601 176.730 177.300 0.051 0.000 1.216 421 P CA 0.291 63.407 63.100 0.026 0.000 0.771 421 P CB 0.616 32.324 31.700 0.012 0.000 0.864 422 L N 2.228 123.488 121.223 0.061 0.000 2.439 422 L HA 0.418 4.766 4.340 0.013 0.000 0.259 422 L C 0.810 177.715 176.870 0.058 0.000 1.129 422 L CA -1.259 53.642 54.840 0.102 0.000 0.803 422 L CB 1.303 43.444 42.059 0.138 0.000 1.161 422 L HN 0.244 nan 8.230 nan 0.000 0.462 423 V N 0.293 120.255 119.914 0.080 0.000 2.394 423 V HA 0.607 4.735 4.120 0.013 0.000 0.282 423 V C -0.516 175.562 176.094 -0.027 0.000 1.031 423 V CA -0.441 61.892 62.300 0.055 0.000 0.881 423 V CB 1.036 32.940 31.823 0.135 0.000 0.982 423 V HN 0.872 nan 8.190 nan 0.000 0.451 424 K N 5.002 125.341 120.400 -0.102 0.000 2.439 424 K HA 0.732 5.060 4.320 0.013 0.000 0.260 424 K C -1.161 175.329 176.600 -0.183 0.000 1.032 424 K CA -1.031 55.158 56.287 -0.163 0.000 0.882 424 K CB 1.241 33.600 32.500 -0.235 0.000 1.420 424 K HN 0.617 nan 8.250 nan 0.000 0.455 425 L N 1.808 122.940 121.223 -0.152 0.000 2.281 425 L HA 0.305 4.653 4.340 0.013 0.000 0.285 425 L C 0.097 176.891 176.870 -0.126 0.000 1.074 425 L CA -0.450 54.330 54.840 -0.099 0.000 0.817 425 L CB 0.413 42.438 42.059 -0.057 0.000 1.168 425 L HN 0.624 nan 8.230 nan 0.000 0.434 426 W N 3.593 124.826 121.300 -0.113 0.000 2.611 426 W HA -0.036 4.635 4.660 0.020 0.000 0.251 426 W C 0.143 176.737 176.519 0.126 0.000 1.265 426 W CA 0.215 57.563 57.345 0.005 0.000 1.295 426 W CB -0.223 29.281 29.460 0.072 0.000 1.129 426 W HN 0.515 nan 8.180 nan 0.000 0.630 427 Y N -3.454 116.971 120.300 0.208 0.000 2.765 427 Y HA 0.441 4.998 4.550 0.012 0.000 0.350 427 Y C -1.232 174.734 175.900 0.110 0.000 1.196 427 Y CA -2.005 56.177 58.100 0.137 0.000 1.119 427 Y CB 0.282 38.826 38.460 0.140 0.000 1.368 427 Y HN -0.196 nan 8.280 nan 0.000 0.463 428 Q N 2.691 122.673 119.800 0.304 0.000 2.305 428 Q HA 0.538 4.886 4.340 0.013 0.000 0.271 428 Q C -1.388 174.755 176.000 0.238 0.000 1.046 428 Q CA -0.982 54.939 55.803 0.197 0.000 0.798 428 Q CB 3.375 32.171 28.738 0.096 0.000 1.286 428 Q HN 0.734 nan 8.270 nan 0.000 0.435 429 L N 1.849 123.203 121.223 0.220 0.000 2.439 429 L HA 0.159 4.507 4.340 0.013 0.000 0.269 429 L C 0.729 177.684 176.870 0.141 0.000 1.179 429 L CA -0.355 54.582 54.840 0.161 0.000 0.828 429 L CB 0.303 42.426 42.059 0.107 0.000 1.106 429 L HN 0.409 nan 8.230 nan 0.000 0.467 430 E N 1.425 121.733 120.200 0.180 0.000 2.390 430 E HA -0.007 4.351 4.350 0.013 0.000 0.261 430 E C 0.329 177.105 176.600 0.294 0.000 1.076 430 E CA -0.101 56.433 56.400 0.223 0.000 0.905 430 E CB 0.987 30.844 29.700 0.262 0.000 0.984 430 E HN 0.294 nan 8.360 nan 0.000 0.427 431 K N 0.898 121.416 120.400 0.196 0.000 2.243 431 K HA 0.009 4.336 4.320 0.013 0.000 0.201 431 K C 0.032 176.779 176.600 0.244 0.000 1.051 431 K CA 0.945 57.343 56.287 0.185 0.000 0.970 431 K CB 0.472 33.021 32.500 0.080 0.000 0.755 431 K HN 0.372 nan 8.250 nan 0.000 0.465 432 E N -0.075 120.164 120.200 0.065 0.000 2.408 432 E HA 0.274 4.631 4.350 0.013 0.000 0.275 432 E C -2.730 173.406 176.600 -0.773 0.000 0.935 432 E CA -2.379 53.846 56.400 -0.293 0.000 0.775 432 E CB 1.351 30.952 29.700 -0.165 0.000 1.277 432 E HN -0.130 nan 8.360 nan 0.000 0.455 433 P HA 0.073 nan 4.420 nan 0.000 0.265 433 P C 0.028 177.119 177.300 -0.347 0.000 1.187 433 P CA 0.258 62.799 63.100 -0.931 0.000 0.766 433 P CB 0.527 31.856 31.700 -0.618 0.000 0.820 434 I N 2.358 122.823 120.570 -0.174 0.000 2.452 434 I HA 0.042 4.219 4.170 0.013 0.000 0.287 434 I C 0.668 176.754 176.117 -0.052 0.000 1.079 434 I CA -0.550 60.710 61.300 -0.066 0.000 1.387 434 I CB 0.525 38.525 38.000 -0.001 0.000 1.404 434 I HN 0.044 nan 8.210 nan 0.000 0.522 435 V N 6.190 126.078 119.914 -0.043 0.000 2.488 435 V HA 0.326 4.453 4.120 0.013 0.000 0.277 435 V C 1.057 177.146 176.094 -0.009 0.000 1.046 435 V CA 0.337 62.619 62.300 -0.029 0.000 0.986 435 V CB 0.563 32.369 31.823 -0.028 0.000 0.989 435 V HN 1.144 nan 8.190 nan 0.000 0.475 436 G N 3.753 112.553 108.800 0.000 0.000 2.171 436 G HA2 0.081 4.049 3.960 0.013 0.000 0.238 436 G HA3 0.081 4.049 3.960 0.013 0.000 0.238 436 G C 0.025 174.938 174.900 0.022 0.000 1.039 436 G CA 0.099 45.205 45.100 0.010 0.000 0.759 436 G HN 1.520 nan 8.290 nan 0.000 0.501 437 A N -0.649 122.190 122.820 0.030 0.000 2.401 437 A HA 0.840 5.167 4.320 0.013 0.000 0.310 437 A C 0.103 177.734 177.584 0.078 0.000 1.075 437 A CA 0.093 52.161 52.037 0.052 0.000 0.746 437 A CB 1.255 20.285 19.000 0.049 0.000 1.277 437 A HN 0.704 nan 8.150 nan 0.000 0.425 438 E N 0.433 120.703 120.200 0.116 0.000 2.436 438 E HA 0.260 4.618 4.350 0.013 0.000 0.262 438 E C -0.664 176.057 176.600 0.202 0.000 1.063 438 E CA 0.413 56.897 56.400 0.139 0.000 0.944 438 E CB 0.453 30.264 29.700 0.185 0.000 0.950 438 E HN 0.496 nan 8.360 nan 0.000 0.444 439 T N 4.598 119.234 114.554 0.136 0.000 2.809 439 T HA 0.318 4.676 4.350 0.013 0.000 0.296 439 T C -1.099 173.705 174.700 0.172 0.000 1.015 439 T CA -0.428 61.763 62.100 0.153 0.000 0.954 439 T CB -0.030 68.902 68.868 0.106 0.000 0.950 439 T HN 0.223 nan 8.240 nan 0.000 0.450 440 F N 2.690 122.620 119.950 -0.033 0.000 2.405 440 F HA 0.381 4.917 4.527 0.014 0.000 0.355 440 F C -0.025 175.771 175.800 -0.006 0.000 1.121 440 F CA -1.389 56.627 58.000 0.026 0.000 1.112 440 F CB 0.610 39.543 39.000 -0.110 0.000 1.126 440 F HN 0.527 nan 8.300 nan 0.000 0.481 441 Y N 3.511 123.928 120.300 0.195 0.000 2.802 441 Y HA 0.370 4.928 4.550 0.013 0.000 0.330 441 Y C 0.296 176.290 175.900 0.157 0.000 1.193 441 Y CA -1.086 57.089 58.100 0.124 0.000 1.427 441 Y CB 0.172 38.666 38.460 0.057 0.000 1.357 441 Y HN 0.375 nan 8.280 nan 0.000 0.501 442 V N -0.857 119.207 119.914 0.251 0.000 2.834 442 V HA 0.669 4.796 4.120 0.013 0.000 0.301 442 V C -0.339 175.842 176.094 0.146 0.000 1.066 442 V CA -0.331 62.108 62.300 0.233 0.000 1.052 442 V CB 1.913 33.845 31.823 0.181 0.000 1.021 442 V HN 0.514 nan 8.190 nan 0.000 0.480 443 D N 0.872 121.353 120.400 0.134 0.000 2.654 443 D HA 0.762 5.410 4.640 0.013 0.000 0.231 443 D C -0.468 175.882 176.300 0.084 0.000 1.239 443 D CA 0.520 54.569 54.000 0.081 0.000 0.790 443 D CB 2.047 42.878 40.800 0.052 0.000 1.480 443 D HN 1.193 nan 8.370 nan 0.000 0.442 444 G N -0.249 108.591 108.800 0.067 0.000 2.698 444 G HA2 0.884 4.852 3.960 0.013 0.000 0.293 444 G HA3 0.884 4.852 3.960 0.013 0.000 0.293 444 G C -1.686 173.249 174.900 0.059 0.000 1.437 444 G CA -0.154 44.987 45.100 0.068 0.000 0.852 444 G HN 0.855 nan 8.290 nan 0.000 0.499 445 A N -0.854 122.000 122.820 0.056 0.000 2.590 445 A HA 0.985 5.312 4.320 0.013 0.000 0.296 445 A C -0.762 176.848 177.584 0.043 0.000 1.050 445 A CA 0.210 52.281 52.037 0.055 0.000 0.697 445 A CB 1.024 20.069 19.000 0.074 0.000 1.277 445 A HN 2.527 nan 8.150 nan 0.000 0.411 446 A N 1.227 124.068 122.820 0.034 0.000 2.475 446 A HA 0.759 5.086 4.320 0.013 0.000 0.301 446 A C -0.591 177.005 177.584 0.019 0.000 1.059 446 A CA -0.672 51.379 52.037 0.025 0.000 0.710 446 A CB 1.165 20.176 19.000 0.018 0.000 1.288 446 A HN 1.137 nan 8.150 nan 0.000 0.408 447 N N 0.878 119.587 118.700 0.015 0.000 2.452 447 N HA 0.049 4.797 4.740 0.013 0.000 0.266 447 N C 0.737 176.250 175.510 0.006 0.000 1.209 447 N CA -0.052 53.004 53.050 0.010 0.000 0.929 447 N CB 0.702 39.194 38.487 0.008 0.000 1.063 447 N HN 0.576 nan 8.380 nan 0.000 0.472 448 R N 2.619 123.121 120.500 0.004 0.000 2.276 448 R HA 0.031 4.379 4.340 0.013 0.000 0.203 448 R C 0.818 177.117 176.300 -0.001 0.000 1.017 448 R CA 0.598 56.697 56.100 -0.000 0.000 1.010 448 R CB 0.211 30.509 30.300 -0.002 0.000 0.900 448 R HN 0.714 nan 8.270 nan 0.000 0.469 449 E N -0.920 119.280 120.200 0.000 0.000 2.190 449 E HA -0.061 4.296 4.350 0.013 0.000 0.191 449 E C 1.389 177.990 176.600 0.001 0.000 0.978 449 E CA 1.447 57.847 56.400 -0.000 0.000 0.839 449 E CB 0.396 30.095 29.700 -0.000 0.000 0.787 449 E HN 0.328 nan 8.360 nan 0.000 0.473 450 T N -2.731 111.824 114.554 0.002 0.000 2.969 450 T HA 0.151 4.509 4.350 0.013 0.000 0.250 450 T C 0.718 175.420 174.700 0.004 0.000 1.021 450 T CA -0.140 61.962 62.100 0.003 0.000 1.003 450 T CB 0.258 69.129 68.868 0.004 0.000 1.040 450 T HN -0.056 nan 8.240 nan 0.000 0.492 451 K N 0.552 120.955 120.400 0.004 0.000 3.167 451 K HA -0.096 4.232 4.320 0.013 0.000 0.272 451 K C -1.298 175.307 176.600 0.008 0.000 1.137 451 K CA 0.032 56.322 56.287 0.005 0.000 0.800 451 K CB -1.722 30.780 32.500 0.003 0.000 1.253 451 K HN 0.325 nan 8.250 nan 0.000 0.497 452 L N 0.123 121.352 121.223 0.010 0.000 2.317 452 L HA 0.702 5.050 4.340 0.013 0.000 0.281 452 L C 0.810 177.690 176.870 0.016 0.000 1.024 452 L CA 0.068 54.915 54.840 0.012 0.000 0.810 452 L CB 1.908 43.974 42.059 0.011 0.000 1.240 452 L HN 0.201 nan 8.230 nan 0.000 0.427 453 G N 1.798 110.610 108.800 0.020 0.000 2.695 453 G HA2 0.729 4.697 3.960 0.013 0.000 0.290 453 G HA3 0.729 4.697 3.960 0.013 0.000 0.290 453 G C -1.519 173.399 174.900 0.030 0.000 1.410 453 G CA -0.593 44.523 45.100 0.026 0.000 0.844 453 G HN 0.201 nan 8.290 nan 0.000 0.478 454 K N -0.506 119.915 120.400 0.035 0.000 2.318 454 K HA 0.852 5.180 4.320 0.013 0.000 0.249 454 K C -0.865 175.766 176.600 0.051 0.000 0.942 454 K CA -0.824 55.486 56.287 0.038 0.000 0.808 454 K CB 2.371 34.889 32.500 0.030 0.000 1.189 454 K HN 0.996 nan 8.250 nan 0.000 0.428 455 A N 0.833 123.690 122.820 0.061 0.000 2.456 455 A HA 0.773 5.101 4.320 0.013 0.000 0.288 455 A C -0.455 177.188 177.584 0.099 0.000 1.042 455 A CA -0.203 51.886 52.037 0.086 0.000 0.738 455 A CB 1.668 20.728 19.000 0.099 0.000 1.266 455 A HN 0.722 nan 8.150 nan 0.000 0.407 456 G N 0.241 109.111 108.800 0.115 0.000 2.782 456 G HA2 0.833 4.800 3.960 0.013 0.000 0.304 456 G HA3 0.833 4.800 3.960 0.013 0.000 0.304 456 G C -1.195 173.843 174.900 0.229 0.000 1.315 456 G CA 0.131 45.299 45.100 0.114 0.000 0.791 456 G HN 1.953 nan 8.290 nan 0.000 0.519 457 Y N -2.325 118.034 120.300 0.098 0.000 2.725 457 Y HA 0.803 5.361 4.550 0.014 0.000 0.333 457 Y C -0.882 175.061 175.900 0.072 0.000 1.242 457 Y CA -1.167 57.012 58.100 0.132 0.000 1.059 457 Y CB 1.466 40.079 38.460 0.255 0.000 1.306 457 Y HN 1.349 nan 8.280 nan 0.000 0.454 458 V N -0.831 119.243 119.914 0.267 0.000 3.120 458 V HA 0.947 5.074 4.120 0.013 0.000 0.303 458 V C -0.896 175.271 176.094 0.121 0.000 1.238 458 V CA 0.050 62.395 62.300 0.075 0.000 1.008 458 V CB 1.359 33.174 31.823 -0.015 0.000 1.064 458 V HN 1.640 nan 8.190 nan 0.000 0.434 459 T N -0.108 114.429 114.554 -0.029 0.000 2.887 459 T HA 0.441 4.799 4.350 0.013 0.000 0.292 459 T C 0.802 175.479 174.700 -0.039 0.000 1.087 459 T CA -0.097 61.958 62.100 -0.074 0.000 1.009 459 T CB 1.835 70.443 68.868 -0.433 0.000 1.203 459 T HN 1.174 nan 8.240 nan 0.000 0.518 460 N N 1.086 119.796 118.700 0.016 0.000 2.244 460 N HA -0.122 4.625 4.740 0.013 0.000 0.183 460 N C 1.161 176.655 175.510 -0.027 0.000 1.016 460 N CA 0.712 53.768 53.050 0.010 0.000 0.866 460 N CB -0.469 38.054 38.487 0.060 0.000 0.980 460 N HN 0.638 nan 8.380 nan 0.000 0.430 461 R N 0.300 120.770 120.500 -0.050 0.000 2.535 461 R HA 0.111 4.458 4.340 0.013 0.000 0.233 461 R C 1.011 177.278 176.300 -0.055 0.000 1.202 461 R CA 0.408 56.479 56.100 -0.048 0.000 1.205 461 R CB -0.534 29.735 30.300 -0.052 0.000 1.153 461 R HN 0.500 nan 8.270 nan 0.000 0.512 462 G N 1.347 110.111 108.800 -0.059 0.000 2.451 462 G HA2 -0.439 3.528 3.960 0.013 0.000 0.253 462 G HA3 -0.439 3.528 3.960 0.013 0.000 0.253 462 G C 0.523 175.384 174.900 -0.065 0.000 1.033 462 G CA 0.623 45.688 45.100 -0.057 0.000 0.633 462 G HN 0.483 nan 8.290 nan 0.000 0.537 463 R N 1.021 121.480 120.500 -0.068 0.000 2.862 463 R HA 0.377 4.725 4.340 0.013 0.000 0.267 463 R C 0.323 176.579 176.300 -0.073 0.000 0.995 463 R CA 1.355 57.427 56.100 -0.047 0.000 1.140 463 R CB 0.119 30.407 30.300 -0.020 0.000 1.031 463 R HN 0.629 nan 8.270 nan 0.000 0.459 464 Q N 0.775 120.504 119.800 -0.117 0.000 2.776 464 Q HA 0.294 4.642 4.340 0.013 0.000 0.289 464 Q C -2.086 173.612 176.000 -0.504 0.000 0.912 464 Q CA -0.862 54.725 55.803 -0.360 0.000 0.789 464 Q CB 1.429 30.032 28.738 -0.223 0.000 1.498 464 Q HN 0.624 nan 8.270 nan 0.000 0.408 465 K N 0.931 120.875 120.400 -0.761 0.000 2.703 465 K HA 0.591 4.919 4.320 0.013 0.000 0.285 465 K C -2.433 173.941 176.600 -0.376 0.000 1.014 465 K CA -0.550 55.444 56.287 -0.488 0.000 0.858 465 K CB 2.044 34.328 32.500 -0.360 0.000 1.467 465 K HN 0.434 nan 8.250 nan 0.000 0.383 466 V N 2.133 121.955 119.914 -0.152 0.000 3.178 466 V HA 0.759 4.886 4.120 0.013 0.000 0.302 466 V C -1.927 174.162 176.094 -0.008 0.000 1.262 466 V CA -0.463 61.799 62.300 -0.064 0.000 1.030 466 V CB 2.380 34.167 31.823 -0.059 0.000 1.074 466 V HN 0.580 nan 8.190 nan 0.000 0.438 467 V N 3.014 122.942 119.914 0.023 0.000 2.891 467 V HA 0.526 4.653 4.120 0.013 0.000 0.304 467 V C -0.234 175.881 176.094 0.035 0.000 1.171 467 V CA -0.541 61.779 62.300 0.033 0.000 0.943 467 V CB 2.394 34.250 31.823 0.055 0.000 1.037 467 V HN 0.939 nan 8.190 nan 0.000 0.427 468 T N 5.334 119.904 114.554 0.028 0.000 2.909 468 T HA 0.800 5.157 4.350 0.013 0.000 0.286 468 T C -0.475 174.243 174.700 0.030 0.000 1.002 468 T CA -0.236 61.880 62.100 0.026 0.000 1.074 468 T CB 0.843 69.722 68.868 0.018 0.000 0.984 468 T HN 0.416 nan 8.240 nan 0.000 0.495 469 L N 1.543 122.783 121.223 0.029 0.000 2.409 469 L HA 0.547 4.895 4.340 0.013 0.000 0.262 469 L C -0.051 176.833 176.870 0.022 0.000 0.992 469 L CA -0.995 53.863 54.840 0.029 0.000 0.817 469 L CB 2.598 44.679 42.059 0.036 0.000 1.350 469 L HN 0.557 nan 8.230 nan 0.000 0.411 470 T N -0.701 113.865 114.554 0.020 0.000 2.895 470 T HA 0.188 4.546 4.350 0.013 0.000 0.283 470 T C 0.240 174.948 174.700 0.014 0.000 1.014 470 T CA -0.171 61.938 62.100 0.015 0.000 1.037 470 T CB 1.383 70.259 68.868 0.014 0.000 1.006 470 T HN 0.808 nan 8.240 nan 0.000 0.468 471 D N 0.687 121.093 120.400 0.010 0.000 3.044 471 D HA -0.190 4.457 4.640 0.013 0.000 0.223 471 D C 0.539 176.844 176.300 0.007 0.000 1.191 471 D CA 1.749 55.754 54.000 0.008 0.000 0.881 471 D CB -0.871 39.933 40.800 0.007 0.000 1.115 471 D HN 0.597 nan 8.370 nan 0.000 0.408 472 T N -1.608 112.953 114.554 0.011 0.000 2.698 472 T HA 0.461 4.818 4.350 0.013 0.000 0.295 472 T C 0.337 175.039 174.700 0.004 0.000 1.007 472 T CA 0.656 62.763 62.100 0.011 0.000 0.980 472 T CB 1.226 70.106 68.868 0.020 0.000 1.036 472 T HN 0.272 nan 8.240 nan 0.000 0.526 473 T N -0.172 114.381 114.554 -0.002 0.000 2.888 473 T HA 0.342 4.700 4.350 0.013 0.000 0.288 473 T C 1.179 175.869 174.700 -0.017 0.000 1.063 473 T CA -0.528 61.562 62.100 -0.016 0.000 1.010 473 T CB 1.424 70.271 68.868 -0.034 0.000 1.214 473 T HN 0.635 nan 8.240 nan 0.000 0.533 474 N N 0.369 119.052 118.700 -0.028 0.000 2.018 474 N HA -0.133 4.615 4.740 0.013 0.000 0.196 474 N C 2.008 177.499 175.510 -0.032 0.000 1.043 474 N CA 2.237 55.274 53.050 -0.021 0.000 0.856 474 N CB -0.125 38.347 38.487 -0.025 0.000 1.042 474 N HN 0.611 nan 8.380 nan 0.000 0.423 475 Q N -0.024 119.708 119.800 -0.113 0.000 2.124 475 Q HA -0.120 4.228 4.340 0.013 0.000 0.202 475 Q C 1.680 177.679 176.000 -0.002 0.000 0.977 475 Q CA 1.094 56.799 55.803 -0.162 0.000 0.850 475 Q CB -0.104 28.282 28.738 -0.586 0.000 0.901 475 Q HN 0.407 nan 8.270 nan 0.000 0.429 476 K N 0.113 120.512 120.400 -0.002 0.000 2.211 476 K HA -0.062 4.266 4.320 0.013 0.000 0.203 476 K C 2.085 178.721 176.600 0.060 0.000 1.050 476 K CA 1.390 57.703 56.287 0.044 0.000 0.945 476 K CB 0.003 32.518 32.500 0.024 0.000 0.732 476 K HN 0.192 nan 8.250 nan 0.000 0.451 477 T N 1.336 115.920 114.554 0.050 0.000 2.698 477 T HA -0.114 4.243 4.350 0.013 0.000 0.260 477 T C 1.628 176.379 174.700 0.085 0.000 1.044 477 T CA 1.222 63.360 62.100 0.064 0.000 1.149 477 T CB -0.172 68.726 68.868 0.051 0.000 0.864 477 T HN 0.284 nan 8.240 nan 0.000 0.419 478 E N 0.844 121.097 120.200 0.088 0.000 2.118 478 E HA -0.043 4.315 4.350 0.013 0.000 0.195 478 E C 2.152 178.824 176.600 0.119 0.000 0.992 478 E CA 0.748 57.213 56.400 0.107 0.000 0.804 478 E CB -0.324 29.448 29.700 0.121 0.000 0.741 478 E HN 0.380 nan 8.360 nan 0.000 0.458 479 L N 0.419 121.721 121.223 0.131 0.000 2.093 479 L HA -0.206 4.141 4.340 0.013 0.000 0.208 479 L C 2.613 179.554 176.870 0.119 0.000 1.085 479 L CA 0.822 55.734 54.840 0.120 0.000 0.755 479 L CB -0.211 41.926 42.059 0.130 0.000 0.904 479 L HN 0.133 nan 8.230 nan 0.000 0.435 480 Q N 0.393 120.266 119.800 0.121 0.000 2.030 480 Q HA -0.203 4.145 4.340 0.013 0.000 0.204 480 Q C 2.239 178.347 176.000 0.179 0.000 0.986 480 Q CA 2.287 58.184 55.803 0.156 0.000 0.843 480 Q CB -0.431 28.381 28.738 0.124 0.000 0.904 480 Q HN 0.427 nan 8.270 nan 0.000 0.420 481 A N 0.289 123.195 122.820 0.143 0.000 1.903 481 A HA -0.218 4.110 4.320 0.013 0.000 0.219 481 A C 2.189 179.838 177.584 0.108 0.000 1.191 481 A CA 1.887 54.013 52.037 0.149 0.000 0.638 481 A CB -0.957 18.125 19.000 0.136 0.000 0.823 481 A HN 0.504 nan 8.150 nan 0.000 0.451 482 I N -2.121 118.499 120.570 0.082 0.000 2.493 482 I HA -0.203 3.975 4.170 0.013 0.000 0.254 482 I C 2.408 178.534 176.117 0.015 0.000 1.160 482 I CA 1.186 62.496 61.300 0.016 0.000 1.445 482 I CB -0.311 37.700 38.000 0.020 0.000 1.086 482 I HN 0.535 nan 8.210 nan 0.000 0.433 483 Y N 1.897 122.165 120.300 -0.053 0.000 2.133 483 Y HA -0.205 4.352 4.550 0.012 0.000 0.287 483 Y C 2.264 178.110 175.900 -0.091 0.000 1.134 483 Y CA 1.459 59.520 58.100 -0.066 0.000 1.133 483 Y CB -0.578 37.868 38.460 -0.024 0.000 0.987 483 Y HN -0.004 nan 8.280 nan 0.000 0.502 484 L N -0.156 120.983 121.223 -0.140 0.000 2.013 484 L HA -0.300 4.048 4.340 0.013 0.000 0.212 484 L C 2.780 179.415 176.870 -0.390 0.000 1.073 484 L CA 1.476 56.194 54.840 -0.204 0.000 0.753 484 L CB -1.209 40.916 42.059 0.110 0.000 0.890 484 L HN 0.313 nan 8.230 nan 0.000 0.432 485 A N 0.139 122.685 122.820 -0.455 0.000 1.883 485 A HA -0.185 4.142 4.320 0.013 0.000 0.217 485 A C 2.276 179.330 177.584 -0.882 0.000 1.186 485 A CA 1.577 53.074 52.037 -0.902 0.000 0.624 485 A CB -0.815 17.799 19.000 -0.643 0.000 0.822 485 A HN 0.361 nan 8.150 nan 0.000 0.444 486 L N -0.825 120.081 121.223 -0.529 0.000 2.079 486 L HA -0.275 4.073 4.340 0.013 0.000 0.210 486 L C 2.963 179.590 176.870 -0.405 0.000 1.081 486 L CA 1.571 56.169 54.840 -0.404 0.000 0.752 486 L CB -0.531 41.401 42.059 -0.211 0.000 0.896 486 L HN 0.547 nan 8.230 nan 0.000 0.433 487 Q N -0.010 119.493 119.800 -0.495 0.000 1.941 487 Q HA -0.174 4.173 4.340 0.013 0.000 0.201 487 Q C 0.765 176.607 176.000 -0.263 0.000 0.982 487 Q CA 1.402 56.956 55.803 -0.416 0.000 0.839 487 Q CB -0.091 28.332 28.738 -0.526 0.000 0.904 487 Q HN 0.433 nan 8.270 nan 0.000 0.427 488 D N -0.016 120.243 120.400 -0.236 0.000 2.644 488 D HA -0.029 4.618 4.640 0.013 0.000 0.252 488 D C 0.829 177.122 176.300 -0.012 0.000 1.254 488 D CA 0.328 54.296 54.000 -0.054 0.000 0.884 488 D CB -0.053 40.821 40.800 0.122 0.000 1.034 488 D HN 0.187 nan 8.370 nan 0.000 0.473 489 S N -1.566 114.030 115.700 -0.173 0.000 2.741 489 S HA 0.435 4.912 4.470 0.013 0.000 0.245 489 S C 1.184 175.777 174.600 -0.012 0.000 1.083 489 S CA 0.116 58.244 58.200 -0.120 0.000 0.873 489 S CB 0.837 63.679 63.200 -0.597 0.000 0.814 489 S HN 0.407 nan 8.310 nan 0.000 0.476 490 G N 1.463 110.231 108.800 -0.052 0.000 2.699 490 G HA2 -0.043 3.924 3.960 0.013 0.000 0.686 490 G HA3 -0.043 3.924 3.960 0.013 0.000 0.686 490 G C 0.020 174.906 174.900 -0.023 0.000 1.301 490 G CA -0.437 44.654 45.100 -0.014 0.000 0.816 490 G HN 0.424 nan 8.290 nan 0.000 0.595 491 L N 0.372 121.591 121.223 -0.007 0.000 2.113 491 L HA -0.103 4.245 4.340 0.013 0.000 0.221 491 L C 1.704 178.573 176.870 -0.001 0.000 1.084 491 L CA 2.572 57.410 54.840 -0.003 0.000 0.787 491 L CB -0.438 41.627 42.059 0.009 0.000 0.893 491 L HN 0.730 nan 8.230 nan 0.000 0.440 492 E N -1.478 118.727 120.200 0.009 0.000 2.199 492 E HA 0.576 4.934 4.350 0.013 0.000 0.265 492 E C -1.178 175.435 176.600 0.023 0.000 0.882 492 E CA -0.453 55.957 56.400 0.017 0.000 0.759 492 E CB 2.297 32.014 29.700 0.027 0.000 1.148 492 E HN -0.133 nan 8.360 nan 0.000 0.412 493 V N 1.753 121.673 119.914 0.010 0.000 3.040 493 V HA 0.506 4.634 4.120 0.013 0.000 0.312 493 V C -0.508 175.621 176.094 0.058 0.000 1.115 493 V CA -1.189 61.118 62.300 0.012 0.000 0.998 493 V CB 2.296 34.040 31.823 -0.131 0.000 1.042 493 V HN 0.589 nan 8.190 nan 0.000 0.433 494 N N 1.979 120.737 118.700 0.096 0.000 2.399 494 N HA 0.690 5.438 4.740 0.013 0.000 0.284 494 N C -1.403 174.153 175.510 0.076 0.000 1.025 494 N CA -0.227 52.902 53.050 0.131 0.000 0.885 494 N CB 2.475 41.034 38.487 0.120 0.000 1.339 494 N HN 0.632 nan 8.380 nan 0.000 0.487 495 I N 1.279 121.859 120.570 0.018 0.000 2.498 495 I HA 0.381 4.559 4.170 0.013 0.000 0.290 495 I C -0.279 175.790 176.117 -0.079 0.000 1.032 495 I CA -1.220 60.056 61.300 -0.040 0.000 1.073 495 I CB 2.429 40.376 38.000 -0.090 0.000 1.251 495 I HN 0.111 nan 8.210 nan 0.000 0.426 496 V N 4.087 123.921 119.914 -0.133 0.000 2.483 496 V HA 0.676 4.803 4.120 0.013 0.000 0.297 496 V C -0.652 175.390 176.094 -0.087 0.000 1.027 496 V CA 0.124 62.331 62.300 -0.154 0.000 0.855 496 V CB 1.750 33.384 31.823 -0.314 0.000 0.995 496 V HN 0.849 nan 8.190 nan 0.000 0.424 497 T N 2.957 117.488 114.554 -0.039 0.000 2.932 497 T HA 0.524 4.881 4.350 0.013 0.000 0.289 497 T C 0.235 174.882 174.700 -0.088 0.000 1.039 497 T CA 0.172 62.271 62.100 -0.002 0.000 1.024 497 T CB 1.815 70.726 68.868 0.072 0.000 1.090 497 T HN 0.963 nan 8.240 nan 0.000 0.496 498 D N 1.163 121.499 120.400 -0.108 0.000 2.363 498 D HA 0.153 4.800 4.640 0.013 0.000 0.214 498 D C 0.524 176.913 176.300 0.149 0.000 1.093 498 D CA -0.167 53.660 54.000 -0.288 0.000 0.837 498 D CB 0.029 40.662 40.800 -0.279 0.000 0.948 498 D HN 0.271 nan 8.370 nan 0.000 0.507 499 S N 0.243 116.105 115.700 0.269 0.000 2.452 499 S HA 0.122 4.600 4.470 0.013 0.000 0.284 499 S C 1.015 175.817 174.600 0.338 0.000 1.171 499 S CA -0.473 57.911 58.200 0.307 0.000 1.064 499 S CB 1.162 64.484 63.200 0.204 0.000 0.967 499 S HN 0.099 nan 8.310 nan 0.000 0.484 500 Q N 3.619 123.559 119.800 0.233 0.000 2.123 500 Q HA -0.097 4.250 4.340 0.013 0.000 0.199 500 Q C 1.158 177.138 176.000 -0.034 0.000 0.966 500 Q CA 1.202 56.959 55.803 -0.077 0.000 0.845 500 Q CB -0.298 28.347 28.738 -0.155 0.000 0.907 500 Q HN 0.933 nan 8.270 nan 0.000 0.439 501 Y N 1.943 122.213 120.300 -0.050 0.000 1.993 501 Y HA -0.362 4.197 4.550 0.013 0.000 0.267 501 Y C 2.431 178.285 175.900 -0.077 0.000 1.155 501 Y CA 1.805 59.865 58.100 -0.066 0.000 1.105 501 Y CB -0.821 37.624 38.460 -0.025 0.000 0.960 501 Y HN 0.091 nan 8.280 nan 0.000 0.486 502 A N 0.234 123.052 122.820 -0.003 0.000 1.903 502 A HA -0.276 4.052 4.320 0.013 0.000 0.219 502 A C 2.279 179.787 177.584 -0.127 0.000 1.191 502 A CA 2.137 54.122 52.037 -0.088 0.000 0.638 502 A CB -1.526 17.505 19.000 0.051 0.000 0.823 502 A HN 0.622 nan 8.150 nan 0.000 0.451 503 L N -0.069 121.111 121.223 -0.072 0.000 1.971 503 L HA -0.136 4.212 4.340 0.013 0.000 0.215 503 L C 2.480 179.247 176.870 -0.170 0.000 1.072 503 L CA 2.688 57.468 54.840 -0.100 0.000 0.758 503 L CB -1.261 40.719 42.059 -0.131 0.000 0.889 503 L HN 0.366 nan 8.230 nan 0.000 0.433 504 G N -0.247 108.410 108.800 -0.238 0.000 2.628 504 G HA2 -0.329 3.638 3.960 0.013 0.000 0.217 504 G HA3 -0.329 3.638 3.960 0.013 0.000 0.217 504 G C 1.634 176.375 174.900 -0.265 0.000 1.240 504 G CA 1.404 46.334 45.100 -0.283 0.000 0.792 504 G HN 0.499 nan 8.290 nan 0.000 0.593 505 I N 0.709 121.049 120.570 -0.384 0.000 2.103 505 I HA -0.298 3.880 4.170 0.013 0.000 0.241 505 I C 2.790 178.807 176.117 -0.166 0.000 1.036 505 I CA 1.578 62.641 61.300 -0.395 0.000 1.300 505 I CB -0.298 37.371 38.000 -0.553 0.000 1.010 505 I HN 0.223 nan 8.210 nan 0.000 0.406 506 I N -0.425 120.073 120.570 -0.119 0.000 2.286 506 I HA -0.256 3.922 4.170 0.013 0.000 0.245 506 I C 2.577 178.727 176.117 0.055 0.000 1.104 506 I CA 0.852 62.151 61.300 -0.001 0.000 1.397 506 I CB -0.395 37.590 38.000 -0.026 0.000 1.072 506 I HN 0.243 nan 8.210 nan 0.000 0.417 507 Q N 1.661 121.452 119.800 -0.015 0.000 2.197 507 Q HA -0.187 4.161 4.340 0.013 0.000 0.207 507 Q C 1.961 178.009 176.000 0.081 0.000 0.984 507 Q CA 2.026 57.830 55.803 0.002 0.000 0.869 507 Q CB -0.295 28.402 28.738 -0.069 0.000 0.906 507 Q HN 0.532 nan 8.270 nan 0.000 0.426 508 A N -0.278 122.604 122.820 0.103 0.000 2.255 508 A HA -0.050 4.278 4.320 0.013 0.000 0.206 508 A C 0.032 177.774 177.584 0.263 0.000 1.193 508 A CA 0.496 52.679 52.037 0.243 0.000 0.794 508 A CB -0.399 18.759 19.000 0.264 0.000 0.794 508 A HN 0.527 nan 8.150 nan 0.000 0.481 509 Q N -1.720 118.208 119.800 0.214 0.000 2.423 509 Q HA -0.159 4.189 4.340 0.013 0.000 0.332 509 Q C -2.251 173.807 176.000 0.097 0.000 1.355 509 Q CA 0.236 56.112 55.803 0.122 0.000 0.947 509 Q CB -1.712 26.984 28.738 -0.070 0.000 1.189 509 Q HN 0.472 nan 8.270 nan 0.000 0.418 510 P HA -0.031 nan 4.420 nan 0.000 0.271 510 P C -0.034 177.375 177.300 0.182 0.000 1.216 510 P CA 0.347 63.560 63.100 0.187 0.000 0.776 510 P CB 0.567 32.380 31.700 0.189 0.000 0.881 511 D N 0.570 121.016 120.400 0.077 0.000 2.513 511 D HA 0.068 4.715 4.640 0.013 0.000 0.222 511 D C -0.216 176.013 176.300 -0.120 0.000 1.210 511 D CA -0.181 53.800 54.000 -0.032 0.000 0.825 511 D CB 0.067 40.792 40.800 -0.125 0.000 1.037 511 D HN 0.415 nan 8.370 nan 0.000 0.506 512 Q N -1.222 118.559 119.800 -0.032 0.000 2.403 512 Q HA 0.558 4.906 4.340 0.013 0.000 0.267 512 Q C -1.814 174.187 176.000 0.002 0.000 0.991 512 Q CA -0.838 54.936 55.803 -0.048 0.000 0.906 512 Q CB 1.763 30.464 28.738 -0.062 0.000 1.422 512 Q HN -0.032 nan 8.270 nan 0.000 0.400 513 S N 0.646 116.335 115.700 -0.018 0.000 2.625 513 S HA 0.400 4.878 4.470 0.013 0.000 0.271 513 S C -0.764 173.809 174.600 -0.046 0.000 1.161 513 S CA -0.323 57.865 58.200 -0.020 0.000 0.820 513 S CB 2.099 65.324 63.200 0.043 0.000 1.137 513 S HN 0.721 nan 8.310 nan 0.000 0.470 514 E N 0.820 120.981 120.200 -0.065 0.000 2.472 514 E HA 0.279 4.637 4.350 0.013 0.000 0.196 514 E C 0.130 176.709 176.600 -0.035 0.000 1.033 514 E CA 0.189 56.558 56.400 -0.052 0.000 0.886 514 E CB 0.701 30.366 29.700 -0.059 0.000 0.944 514 E HN 0.393 nan 8.360 nan 0.000 0.492 515 S N 0.231 115.920 115.700 -0.019 0.000 2.489 515 S HA 0.112 4.589 4.470 0.013 0.000 0.277 515 S C 1.071 175.657 174.600 -0.022 0.000 1.230 515 S CA -0.477 57.723 58.200 0.001 0.000 1.053 515 S CB 1.155 64.386 63.200 0.051 0.000 0.955 515 S HN -0.007 nan 8.310 nan 0.000 0.488 516 E N 4.115 124.292 120.200 -0.038 0.000 2.051 516 E HA -0.109 4.249 4.350 0.013 0.000 0.192 516 E C 1.729 178.261 176.600 -0.114 0.000 0.991 516 E CA 1.550 57.909 56.400 -0.068 0.000 0.799 516 E CB -0.414 29.249 29.700 -0.063 0.000 0.748 516 E HN 0.798 nan 8.360 nan 0.000 0.449 517 L N -0.375 120.780 121.223 -0.114 0.000 2.012 517 L HA -0.212 4.136 4.340 0.013 0.000 0.210 517 L C 2.231 178.994 176.870 -0.178 0.000 1.073 517 L CA 1.383 56.108 54.840 -0.193 0.000 0.748 517 L CB -0.259 41.738 42.059 -0.104 0.000 0.891 517 L HN 0.108 nan 8.230 nan 0.000 0.431 518 V N 0.183 120.057 119.914 -0.066 0.000 2.407 518 V HA -0.302 3.825 4.120 0.013 0.000 0.248 518 V C 2.267 178.326 176.094 -0.057 0.000 1.055 518 V CA 1.937 64.221 62.300 -0.028 0.000 1.049 518 V CB -0.857 31.003 31.823 0.062 0.000 0.662 518 V HN 0.529 nan 8.190 nan 0.000 0.455 519 N N 0.032 118.688 118.700 -0.073 0.000 2.084 519 N HA -0.181 4.567 4.740 0.013 0.000 0.190 519 N C 1.948 177.389 175.510 -0.115 0.000 1.030 519 N CA 1.497 54.496 53.050 -0.084 0.000 0.849 519 N CB -0.268 38.167 38.487 -0.086 0.000 1.012 519 N HN 0.613 nan 8.380 nan 0.000 0.423 520 Q N 0.696 120.383 119.800 -0.189 0.000 2.030 520 Q HA -0.109 4.238 4.340 0.013 0.000 0.204 520 Q C 2.310 178.220 176.000 -0.149 0.000 0.986 520 Q CA 1.091 56.740 55.803 -0.256 0.000 0.843 520 Q CB -0.294 28.054 28.738 -0.651 0.000 0.904 520 Q HN 0.437 nan 8.270 nan 0.000 0.420 521 I N 0.818 121.283 120.570 -0.175 0.000 2.163 521 I HA -0.314 3.863 4.170 0.013 0.000 0.243 521 I C 2.430 178.510 176.117 -0.061 0.000 1.085 521 I CA 1.204 62.491 61.300 -0.021 0.000 1.347 521 I CB -0.465 37.516 38.000 -0.031 0.000 1.044 521 I HN 0.191 nan 8.210 nan 0.000 0.408 522 I N 0.544 121.071 120.570 -0.071 0.000 2.118 522 I HA -0.338 3.839 4.170 0.013 0.000 0.241 522 I C 2.622 178.691 176.117 -0.079 0.000 1.070 522 I CA 1.607 62.865 61.300 -0.070 0.000 1.327 522 I CB -0.460 37.536 38.000 -0.007 0.000 1.034 522 I HN 0.224 nan 8.210 nan 0.000 0.405 523 E N 0.624 120.792 120.200 -0.054 0.000 2.070 523 E HA -0.313 4.045 4.350 0.013 0.000 0.197 523 E C 2.046 178.641 176.600 -0.009 0.000 1.004 523 E CA 1.641 58.024 56.400 -0.028 0.000 0.805 523 E CB -0.168 29.520 29.700 -0.020 0.000 0.744 523 E HN 0.288 nan 8.360 nan 0.000 0.451 524 Q N -0.076 119.728 119.800 0.007 0.000 2.061 524 Q HA -0.099 4.249 4.340 0.013 0.000 0.204 524 Q C 2.146 178.096 176.000 -0.083 0.000 0.984 524 Q CA 1.498 57.300 55.803 -0.001 0.000 0.846 524 Q CB -0.318 28.460 28.738 0.066 0.000 0.902 524 Q HN 0.377 nan 8.270 nan 0.000 0.421 525 L N -0.515 120.600 121.223 -0.181 0.000 2.046 525 L HA -0.187 4.161 4.340 0.013 0.000 0.208 525 L C 2.227 178.970 176.870 -0.211 0.000 1.077 525 L CA 1.060 55.689 54.840 -0.352 0.000 0.747 525 L CB -0.440 41.109 42.059 -0.851 0.000 0.896 525 L HN 0.284 nan 8.230 nan 0.000 0.432 526 I N -0.824 119.713 120.570 -0.056 0.000 2.315 526 I HA -0.257 3.921 4.170 0.013 0.000 0.248 526 I C 2.587 178.766 176.117 0.103 0.000 1.117 526 I CA 1.008 62.401 61.300 0.154 0.000 1.404 526 I CB -0.395 37.756 38.000 0.251 0.000 1.071 526 I HN 0.200 nan 8.210 nan 0.000 0.419 527 K N 1.153 121.581 120.400 0.046 0.000 2.009 527 K HA -0.102 4.226 4.320 0.013 0.000 0.210 527 K C 0.936 177.547 176.600 0.019 0.000 1.049 527 K CA 0.949 57.256 56.287 0.034 0.000 0.929 527 K CB -0.294 32.213 32.500 0.012 0.000 0.714 527 K HN 0.198 nan 8.250 nan 0.000 0.440 528 K N 1.067 121.460 120.400 -0.011 0.000 2.393 528 K HA -0.113 4.214 4.320 0.013 0.000 0.264 528 K C 1.289 177.899 176.600 0.017 0.000 0.979 528 K CA 0.583 56.861 56.287 -0.015 0.000 0.893 528 K CB 0.341 32.813 32.500 -0.047 0.000 0.967 528 K HN 0.206 nan 8.250 nan 0.000 0.521 529 E N 0.404 120.614 120.200 0.016 0.000 2.244 529 E HA 0.034 4.392 4.350 0.013 0.000 0.196 529 E C -0.496 176.127 176.600 0.039 0.000 0.939 529 E CA 0.600 57.018 56.400 0.030 0.000 0.884 529 E CB 0.544 30.257 29.700 0.023 0.000 0.850 529 E HN 0.305 nan 8.360 nan 0.000 0.481 530 K N 0.265 120.685 120.400 0.033 0.000 2.565 530 K HA 0.403 4.730 4.320 0.013 0.000 0.251 530 K C -1.824 174.803 176.600 0.044 0.000 0.956 530 K CA -0.526 55.790 56.287 0.048 0.000 0.809 530 K CB 2.939 35.466 32.500 0.045 0.000 1.267 530 K HN -0.174 nan 8.250 nan 0.000 0.438 531 V N 2.954 122.906 119.914 0.063 0.000 2.686 531 V HA 0.384 4.511 4.120 0.013 0.000 0.306 531 V C -1.598 174.567 176.094 0.119 0.000 1.065 531 V CA -0.913 61.417 62.300 0.051 0.000 0.894 531 V CB 1.704 33.513 31.823 -0.022 0.000 1.004 531 V HN 0.727 nan 8.190 nan 0.000 0.424 532 Y N 5.503 125.796 120.300 -0.013 0.000 2.338 532 Y HA 0.781 5.338 4.550 0.012 0.000 0.333 532 Y C -1.140 174.752 175.900 -0.013 0.000 0.968 532 Y CA -1.031 57.068 58.100 -0.002 0.000 1.123 532 Y CB 1.806 40.265 38.460 -0.002 0.000 1.165 532 Y HN 0.617 nan 8.280 nan 0.000 0.452 533 L N 6.137 127.042 121.223 -0.530 0.000 2.322 533 L HA 0.962 5.310 4.340 0.013 0.000 0.281 533 L C -1.196 175.351 176.870 -0.538 0.000 1.014 533 L CA -0.403 54.213 54.840 -0.372 0.000 0.815 533 L CB 1.142 43.081 42.059 -0.200 0.000 1.247 533 L HN 0.740 nan 8.230 nan 0.000 0.421 534 A N 4.069 126.723 122.820 -0.277 0.000 2.469 534 A HA 0.780 5.108 4.320 0.013 0.000 0.299 534 A C -2.144 175.471 177.584 0.052 0.000 1.098 534 A CA -0.563 51.393 52.037 -0.135 0.000 0.737 534 A CB 1.014 20.013 19.000 -0.002 0.000 1.312 534 A HN 0.850 nan 8.150 nan 0.000 0.414 535 W N 1.178 122.425 121.300 -0.088 0.000 2.819 535 W HA 0.622 5.289 4.660 0.012 0.000 0.337 535 W C -1.203 175.302 176.519 -0.024 0.000 1.077 535 W CA -0.530 56.781 57.345 -0.056 0.000 1.226 535 W CB 1.979 31.402 29.460 -0.062 0.000 1.419 535 W HN 1.008 nan 8.180 nan 0.000 0.502 536 V N 2.555 121.799 119.914 -1.118 0.000 3.049 536 V HA 0.709 4.837 4.120 0.013 0.000 0.309 536 V C -2.853 172.107 176.094 -1.890 0.000 1.148 536 V CA -3.103 58.483 62.300 -1.191 0.000 0.990 536 V CB 1.602 33.130 31.823 -0.492 0.000 1.039 536 V HN 0.488 nan 8.190 nan 0.000 0.430 537 P HA 0.355 nan 4.420 nan 0.000 0.265 537 P C -0.234 176.806 177.300 -0.434 0.000 1.193 537 P CA 0.608 63.288 63.100 -0.700 0.000 0.765 537 P CB 0.568 32.123 31.700 -0.241 0.000 0.823 538 A N 3.331 125.979 122.820 -0.286 0.000 2.304 538 A HA 0.368 4.696 4.320 0.013 0.000 0.271 538 A C 0.225 177.660 177.584 -0.249 0.000 1.091 538 A CA -0.211 51.612 52.037 -0.356 0.000 0.812 538 A CB -0.362 18.360 19.000 -0.462 0.000 1.056 538 A HN 0.796 nan 8.150 nan 0.000 0.489 539 H N -1.588 117.462 119.070 -0.033 0.000 2.862 539 H HA -0.117 4.447 4.556 0.013 0.000 0.290 539 H C -0.219 175.096 175.328 -0.022 0.000 1.211 539 H CA 1.451 57.488 56.048 -0.018 0.000 1.140 539 H CB -1.500 28.260 29.762 -0.002 0.000 1.341 539 H HN 0.609 nan 8.280 nan 0.000 0.392 540 K N -0.710 119.709 120.400 0.031 0.000 2.313 540 K HA 0.609 4.936 4.320 0.013 0.000 0.235 540 K C 1.566 178.165 176.600 -0.001 0.000 1.035 540 K CA 0.110 56.406 56.287 0.015 0.000 0.868 540 K CB 0.820 33.311 32.500 -0.015 0.000 1.232 540 K HN 0.058 nan 8.250 nan 0.000 0.459 541 G N 0.552 109.351 108.800 -0.003 0.000 2.470 541 G HA2 -0.102 3.865 3.960 0.013 0.000 0.220 541 G HA3 -0.102 3.865 3.960 0.013 0.000 0.220 541 G C 0.384 175.271 174.900 -0.022 0.000 1.121 541 G CA 0.324 45.418 45.100 -0.010 0.000 0.766 541 G HN 0.530 nan 8.290 nan 0.000 0.553 542 I N 1.592 122.145 120.570 -0.028 0.000 3.153 542 I HA -0.049 4.128 4.170 0.013 0.000 0.330 542 I C 1.995 178.094 176.117 -0.029 0.000 1.198 542 I CA 0.623 61.904 61.300 -0.031 0.000 1.475 542 I CB -0.365 37.603 38.000 -0.052 0.000 1.295 542 I HN 0.322 nan 8.210 nan 0.000 0.540 543 G N 4.918 113.707 108.800 -0.018 0.000 2.512 543 G HA2 -0.338 3.630 3.960 0.013 0.000 0.936 543 G HA3 -0.338 3.630 3.960 0.013 0.000 0.936 543 G C 1.158 175.958 174.900 -0.167 0.000 1.344 543 G CA 0.563 45.634 45.100 -0.049 0.000 0.883 543 G HN 1.080 nan 8.290 nan 0.000 0.560 544 G N -0.360 108.173 108.800 -0.445 0.000 2.559 544 G HA2 -0.145 3.823 3.960 0.013 0.000 0.216 544 G HA3 -0.145 3.823 3.960 0.013 0.000 0.216 544 G C 1.522 176.305 174.900 -0.195 0.000 1.126 544 G CA 1.339 46.024 45.100 -0.692 0.000 0.778 544 G HN 0.788 nan 8.290 nan 0.000 0.543 545 N N 1.616 120.323 118.700 0.012 0.000 2.120 545 N HA -0.159 4.588 4.740 0.013 0.000 0.188 545 N C 2.157 177.653 175.510 -0.022 0.000 1.024 545 N CA 1.754 54.825 53.050 0.036 0.000 0.852 545 N CB -0.334 38.149 38.487 -0.007 0.000 1.003 545 N HN 0.604 nan 8.380 nan 0.000 0.424 546 E N -0.911 119.263 120.200 -0.043 0.000 2.478 546 E HA -0.165 4.193 4.350 0.013 0.000 0.198 546 E C 1.255 177.832 176.600 -0.038 0.000 1.046 546 E CA 0.588 56.968 56.400 -0.033 0.000 0.870 546 E CB 0.009 29.688 29.700 -0.034 0.000 0.818 546 E HN 0.381 nan 8.360 nan 0.000 0.527 547 Q N 0.640 120.403 119.800 -0.062 0.000 2.036 547 Q HA -0.048 4.300 4.340 0.013 0.000 0.195 547 Q C 2.715 178.695 176.000 -0.033 0.000 0.971 547 Q CA 1.843 57.607 55.803 -0.065 0.000 0.826 547 Q CB -0.589 28.081 28.738 -0.112 0.000 0.896 547 Q HN 0.437 nan 8.270 nan 0.000 0.449 548 V N -0.099 119.808 119.914 -0.011 0.000 2.626 548 V HA -0.165 3.962 4.120 0.013 0.000 0.252 548 V C 1.996 178.101 176.094 0.017 0.000 1.067 548 V CA 1.951 64.261 62.300 0.017 0.000 1.081 548 V CB -0.623 31.240 31.823 0.067 0.000 0.686 548 V HN 0.118 nan 8.190 nan 0.000 0.468 549 D N 1.274 121.681 120.400 0.011 0.000 2.104 549 D HA -0.208 4.440 4.640 0.013 0.000 0.194 549 D C 2.190 178.509 176.300 0.032 0.000 0.994 549 D CA 1.913 55.927 54.000 0.024 0.000 0.830 549 D CB -0.023 40.791 40.800 0.024 0.000 0.959 549 D HN 0.540 nan 8.370 nan 0.000 0.452 550 K N -0.127 120.282 120.400 0.014 0.000 2.148 550 K HA 0.001 4.329 4.320 0.013 0.000 0.204 550 K C 2.245 178.846 176.600 0.003 0.000 1.050 550 K CA 0.414 56.706 56.287 0.008 0.000 0.942 550 K CB 0.102 32.599 32.500 -0.006 0.000 0.724 550 K HN 0.207 nan 8.250 nan 0.000 0.446 551 L N 0.795 122.016 121.223 -0.003 0.000 2.313 551 L HA -0.025 4.323 4.340 0.013 0.000 0.214 551 L C 1.542 178.413 176.870 0.002 0.000 1.119 551 L CA 0.562 55.397 54.840 -0.009 0.000 0.809 551 L CB 0.024 42.068 42.059 -0.025 0.000 0.933 551 L HN 0.056 nan 8.230 nan 0.000 0.449 552 V N -4.251 115.673 119.914 0.017 0.000 2.993 552 V HA 0.308 4.436 4.120 0.013 0.000 0.377 552 V C 0.689 176.803 176.094 0.032 0.000 1.318 552 V CA -0.510 61.806 62.300 0.026 0.000 1.312 552 V CB -0.003 31.843 31.823 0.039 0.000 1.342 552 V HN 0.097 nan 8.190 nan 0.000 0.544 553 S N 1.105 116.820 115.700 0.026 0.000 2.655 553 S HA 0.955 5.432 4.470 0.013 0.000 0.265 553 S C 0.299 174.911 174.600 0.020 0.000 1.240 553 S CA 0.337 58.554 58.200 0.028 0.000 0.986 553 S CB 1.558 64.772 63.200 0.022 0.000 0.985 553 S HN 1.571 nan 8.310 nan 0.000 0.562 554 A N 0.000 122.830 122.820 0.017 0.000 2.254 554 A HA 0.000 4.328 4.320 0.013 0.000 0.244 554 A CA 0.000 52.043 52.037 0.011 0.000 0.836 554 A CB 0.000 19.008 19.000 0.013 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486