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 3kle_1_E DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE LEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKNSTR WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLYTPDQK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDICKL VGKLNWASQI YPGIKVRQLS 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 KGRQKVVPLT NTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DKSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVSAGIRKVL 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 0.000 177.366 177.300 0.110 0.000 1.155 1 P CA 0.000 63.153 63.100 0.088 0.000 0.800 1 P CB 0.000 31.757 31.700 0.095 0.000 0.726 2 I N -0.069 120.565 120.570 0.106 0.000 3.674 2 I HA 0.549 4.721 4.170 0.003 0.000 0.287 2 I C 0.826 177.025 176.117 0.136 0.000 1.270 2 I CA -0.943 60.435 61.300 0.131 0.000 0.949 2 I CB 1.029 39.102 38.000 0.121 0.000 1.474 2 I HN 0.392 nan 8.210 nan 0.000 0.636 3 S N 1.501 117.294 115.700 0.154 0.000 2.578 3 S HA 0.418 4.890 4.470 0.003 0.000 0.283 3 S C -1.864 172.826 174.600 0.150 0.000 1.195 3 S CA -1.392 56.912 58.200 0.174 0.000 1.050 3 S CB 1.110 64.435 63.200 0.208 0.000 1.012 3 S HN 0.457 nan 8.310 nan 0.000 0.511 4 P HA 0.236 nan 4.420 nan 0.000 0.261 4 P C -0.075 177.339 177.300 0.190 0.000 1.352 4 P CA -0.168 62.986 63.100 0.091 0.000 0.891 4 P CB -0.182 31.486 31.700 -0.053 0.000 1.383 5 I N 0.365 121.117 120.570 0.302 0.000 2.474 5 I HA 0.151 4.323 4.170 0.003 0.000 0.287 5 I C 0.335 176.555 176.117 0.172 0.000 1.048 5 I CA -0.961 60.532 61.300 0.321 0.000 1.383 5 I CB 0.410 38.555 38.000 0.241 0.000 1.412 5 I HN -0.164 nan 8.210 nan 0.000 0.531 6 E N 4.829 125.115 120.200 0.144 0.000 2.502 6 E HA 0.032 4.384 4.350 0.003 0.000 0.261 6 E C -0.044 176.604 176.600 0.080 0.000 0.974 6 E CA 0.348 56.806 56.400 0.097 0.000 0.936 6 E CB 0.195 29.944 29.700 0.080 0.000 0.926 6 E HN 0.737 nan 8.360 nan 0.000 0.459 7 T N -0.957 113.645 114.554 0.079 0.000 2.898 7 T HA 0.219 4.571 4.350 0.003 0.000 0.301 7 T C 0.205 174.947 174.700 0.070 0.000 1.049 7 T CA -1.003 61.146 62.100 0.081 0.000 1.095 7 T CB 0.872 69.794 68.868 0.091 0.000 0.976 7 T HN 0.104 nan 8.240 nan 0.000 0.539 8 V N 5.353 125.313 119.914 0.076 0.000 2.432 8 V HA 0.338 4.460 4.120 0.003 0.000 0.275 8 V C -1.666 174.476 176.094 0.080 0.000 1.043 8 V CA -1.830 60.513 62.300 0.071 0.000 0.925 8 V CB 0.752 32.624 31.823 0.081 0.000 0.985 8 V HN 0.874 nan 8.190 nan 0.000 0.466 9 P HA 0.204 nan 4.420 nan 0.000 0.271 9 P C -0.809 176.489 177.300 -0.003 0.000 1.233 9 P CA 0.214 63.334 63.100 0.032 0.000 0.764 9 P CB 1.290 33.000 31.700 0.018 0.000 0.825 10 V N 4.917 124.809 119.914 -0.037 0.000 2.823 10 V HA 0.490 4.612 4.120 0.003 0.000 0.312 10 V C 0.248 176.209 176.094 -0.221 0.000 1.072 10 V CA -0.571 61.627 62.300 -0.171 0.000 0.937 10 V CB 2.517 34.176 31.823 -0.274 0.000 1.013 10 V HN 0.520 nan 8.190 nan 0.000 0.430 11 K N 2.504 122.770 120.400 -0.224 0.000 2.480 11 K HA 0.692 5.014 4.320 0.003 0.000 0.258 11 K C -1.522 175.045 176.600 -0.055 0.000 0.990 11 K CA -0.851 55.390 56.287 -0.076 0.000 0.857 11 K CB 2.567 35.047 32.500 -0.034 0.000 1.384 11 K HN 0.411 nan 8.250 nan 0.000 0.446 12 L N 1.685 122.932 121.223 0.040 0.000 2.399 12 L HA 0.374 4.716 4.340 0.003 0.000 0.265 12 L C 0.142 177.004 176.870 -0.014 0.000 1.089 12 L CA -0.705 54.145 54.840 0.016 0.000 0.802 12 L CB 0.744 42.757 42.059 -0.076 0.000 1.180 12 L HN 0.382 nan 8.230 nan 0.000 0.454 13 K N 1.672 122.064 120.400 -0.014 0.000 2.382 13 K HA 0.175 4.497 4.320 0.003 0.000 0.275 13 K C -2.274 174.320 176.600 -0.010 0.000 1.009 13 K CA -1.519 54.758 56.287 -0.016 0.000 0.970 13 K CB -0.037 32.458 32.500 -0.008 0.000 0.934 13 K HN 0.259 nan 8.250 nan 0.000 0.479 14 P HA -0.131 nan 4.420 nan 0.000 0.263 14 P C 0.677 177.981 177.300 0.006 0.000 1.175 14 P CA 1.030 64.130 63.100 0.001 0.000 0.761 14 P CB 0.414 32.113 31.700 -0.001 0.000 0.794 15 G N 1.687 110.494 108.800 0.013 0.000 2.234 15 G HA2 -0.291 3.671 3.960 0.003 0.000 0.260 15 G HA3 -0.291 3.671 3.960 0.003 0.000 0.260 15 G C 0.136 175.047 174.900 0.018 0.000 0.987 15 G CA 0.054 45.164 45.100 0.017 0.000 0.625 15 G HN 0.481 nan 8.290 nan 0.000 0.532 16 M N 0.639 120.243 119.600 0.007 0.000 2.423 16 M HA 0.582 5.064 4.480 0.003 0.000 0.335 16 M C -0.025 176.263 176.300 -0.021 0.000 1.177 16 M CA -0.678 54.621 55.300 -0.001 0.000 1.038 16 M CB 1.548 34.142 32.600 -0.011 0.000 1.641 16 M HN 0.210 nan 8.290 nan 0.000 0.455 17 D N 0.768 121.163 120.400 -0.008 0.000 2.592 17 D HA 0.583 5.225 4.640 0.003 0.000 0.259 17 D C 0.064 176.284 176.300 -0.133 0.000 1.144 17 D CA -0.226 53.773 54.000 -0.003 0.000 1.080 17 D CB 1.251 42.136 40.800 0.142 0.000 1.225 17 D HN 0.635 nan 8.370 nan 0.000 0.619 18 G N -0.411 108.251 108.800 -0.229 0.000 2.712 18 G HA2 0.339 4.301 3.960 0.003 0.000 0.258 18 G HA3 0.339 4.301 3.960 0.003 0.000 0.258 18 G C -2.207 172.688 174.900 -0.007 0.000 1.241 18 G CA -0.722 44.046 45.100 -0.554 0.000 0.923 18 G HN 0.501 nan 8.290 nan 0.000 0.548 19 P HA 0.358 nan 4.420 nan 0.000 0.288 19 P C -1.163 176.327 177.300 0.317 0.000 1.267 19 P CA -0.479 62.729 63.100 0.181 0.000 0.815 19 P CB 1.635 33.428 31.700 0.155 0.000 0.989 20 K N 1.710 122.245 120.400 0.226 0.000 3.206 20 K HA 0.311 4.633 4.320 0.003 0.000 0.180 20 K C -0.479 176.193 176.600 0.119 0.000 1.088 20 K CA -0.527 55.866 56.287 0.177 0.000 0.872 20 K CB 1.338 33.918 32.500 0.134 0.000 0.976 20 K HN 0.192 nan 8.250 nan 0.000 0.564 21 V N 1.000 120.985 119.914 0.119 0.000 2.394 21 V HA 0.280 4.402 4.120 0.003 0.000 0.282 21 V C -0.111 176.021 176.094 0.062 0.000 1.031 21 V CA -0.594 61.763 62.300 0.094 0.000 0.881 21 V CB 1.243 33.130 31.823 0.106 0.000 0.982 21 V HN 0.412 nan 8.190 nan 0.000 0.451 22 K N 4.413 124.846 120.400 0.055 0.000 2.230 22 K HA 0.182 4.504 4.320 0.003 0.000 0.253 22 K C 0.014 176.605 176.600 -0.015 0.000 1.008 22 K CA -0.414 55.891 56.287 0.029 0.000 0.910 22 K CB 0.516 33.041 32.500 0.042 0.000 0.994 22 K HN 0.750 nan 8.250 nan 0.000 0.495 23 Q N 2.584 122.353 119.800 -0.053 0.000 2.304 23 Q HA 0.077 4.419 4.340 0.003 0.000 0.260 23 Q C -1.064 174.903 176.000 -0.055 0.000 0.965 23 Q CA -0.079 55.624 55.803 -0.166 0.000 0.898 23 Q CB 0.476 29.142 28.738 -0.120 0.000 1.196 23 Q HN 0.477 nan 8.270 nan 0.000 0.402 24 W N 4.558 125.873 121.300 0.025 0.000 2.298 24 W HA 0.601 5.263 4.660 0.004 0.000 0.358 24 W C -2.290 174.232 176.519 0.006 0.000 1.241 24 W CA -2.824 54.524 57.345 0.005 0.000 1.385 24 W CB -1.075 28.373 29.460 -0.020 0.000 1.225 24 W HN 0.440 nan 8.180 nan 0.000 0.654 25 P HA 0.007 nan 4.420 nan 0.000 0.260 25 P C -0.711 176.765 177.300 0.295 0.000 1.185 25 P CA 0.718 63.963 63.100 0.242 0.000 0.763 25 P CB 0.501 32.278 31.700 0.129 0.000 0.776 26 L N 2.694 124.036 121.223 0.199 0.000 2.342 26 L HA 0.358 4.700 4.340 0.003 0.000 0.271 26 L C 0.868 177.793 176.870 0.091 0.000 1.008 26 L CA -0.940 54.004 54.840 0.174 0.000 0.818 26 L CB 1.571 43.714 42.059 0.141 0.000 1.296 26 L HN 0.187 nan 8.230 nan 0.000 0.427 27 T N 0.845 115.444 114.554 0.076 0.000 2.831 27 T HA -0.075 4.277 4.350 0.003 0.000 0.291 27 T C 1.188 175.897 174.700 0.014 0.000 0.981 27 T CA 0.322 62.447 62.100 0.041 0.000 1.174 27 T CB 0.589 69.481 68.868 0.041 0.000 0.929 27 T HN 0.720 nan 8.240 nan 0.000 0.532 28 E N 2.564 122.771 120.200 0.012 0.000 2.118 28 E HA -0.236 4.116 4.350 0.003 0.000 0.195 28 E C 1.994 178.581 176.600 -0.021 0.000 0.992 28 E CA 1.138 57.537 56.400 -0.001 0.000 0.804 28 E CB 0.079 29.781 29.700 0.004 0.000 0.741 28 E HN 0.732 nan 8.360 nan 0.000 0.458 29 E N 1.419 121.611 120.200 -0.013 0.000 2.031 29 E HA -0.252 4.100 4.350 0.003 0.000 0.193 29 E C 2.034 178.577 176.600 -0.095 0.000 0.994 29 E CA 1.415 57.802 56.400 -0.021 0.000 0.800 29 E CB -0.197 29.516 29.700 0.022 0.000 0.752 29 E HN 0.179 nan 8.360 nan 0.000 0.447 30 K N 0.351 120.682 120.400 -0.115 0.000 2.009 30 K HA -0.149 4.172 4.320 0.003 0.000 0.210 30 K C 2.495 178.908 176.600 -0.313 0.000 1.049 30 K CA 1.780 57.891 56.287 -0.294 0.000 0.929 30 K CB -0.326 32.083 32.500 -0.152 0.000 0.714 30 K HN 0.170 nan 8.250 nan 0.000 0.440 31 I N 1.045 121.525 120.570 -0.150 0.000 2.147 31 I HA -0.412 3.760 4.170 0.003 0.000 0.245 31 I C 2.363 178.387 176.117 -0.154 0.000 1.059 31 I CA 1.473 62.706 61.300 -0.111 0.000 1.320 31 I CB -0.445 37.527 38.000 -0.047 0.000 1.021 31 I HN 0.214 nan 8.210 nan 0.000 0.415 32 K N 1.086 121.393 120.400 -0.154 0.000 2.032 32 K HA -0.271 4.051 4.320 0.003 0.000 0.218 32 K C 2.112 178.586 176.600 -0.210 0.000 1.054 32 K CA 2.157 58.358 56.287 -0.142 0.000 0.941 32 K CB -0.703 31.728 32.500 -0.114 0.000 0.720 32 K HN 0.393 nan 8.250 nan 0.000 0.449 33 A N 0.136 122.715 122.820 -0.402 0.000 1.884 33 A HA -0.234 4.088 4.320 0.003 0.000 0.219 33 A C 2.157 179.541 177.584 -0.333 0.000 1.197 33 A CA 2.248 53.936 52.037 -0.581 0.000 0.637 33 A CB -0.931 17.173 19.000 -1.493 0.000 0.827 33 A HN 0.270 nan 8.150 nan 0.000 0.450 34 L N -0.446 120.607 121.223 -0.284 0.000 2.017 34 L HA -0.155 4.187 4.340 0.003 0.000 0.208 34 L C 2.559 179.365 176.870 -0.107 0.000 1.073 34 L CA 1.632 56.379 54.840 -0.156 0.000 0.745 34 L CB -0.764 41.240 42.059 -0.092 0.000 0.894 34 L HN 0.249 nan 8.230 nan 0.000 0.432 35 V N -0.407 119.457 119.914 -0.083 0.000 2.407 35 V HA -0.304 3.818 4.120 0.003 0.000 0.248 35 V C 2.465 178.522 176.094 -0.062 0.000 1.055 35 V CA 1.952 64.229 62.300 -0.040 0.000 1.049 35 V CB -0.800 31.009 31.823 -0.024 0.000 0.662 35 V HN 0.603 nan 8.190 nan 0.000 0.455 36 E N 0.534 120.683 120.200 -0.085 0.000 2.017 36 E HA -0.218 4.134 4.350 0.003 0.000 0.193 36 E C 2.323 178.868 176.600 -0.093 0.000 0.997 36 E CA 1.759 58.115 56.400 -0.073 0.000 0.804 36 E CB -0.116 29.544 29.700 -0.067 0.000 0.757 36 E HN 0.417 nan 8.360 nan 0.000 0.448 37 I N 1.558 122.058 120.570 -0.117 0.000 2.151 37 I HA -0.329 3.843 4.170 0.003 0.000 0.243 37 I C 2.710 178.701 176.117 -0.211 0.000 1.080 37 I CA 1.062 62.269 61.300 -0.154 0.000 1.339 37 I CB -1.447 36.461 38.000 -0.154 0.000 1.039 37 I HN 0.418 nan 8.210 nan 0.000 0.409 38 C N 0.447 119.608 119.300 -0.232 0.000 2.419 38 C HA -0.119 4.343 4.460 0.003 0.000 0.281 38 C C 2.870 177.671 174.990 -0.315 0.000 1.336 38 C CA 1.218 60.001 59.018 -0.392 0.000 1.770 38 C CB -1.325 26.088 27.740 -0.544 0.000 1.929 38 C HN 0.546 nan 8.230 nan 0.000 0.509 39 T N 0.069 114.531 114.554 -0.155 0.000 2.904 39 T HA -0.142 4.210 4.350 0.003 0.000 0.267 39 T C 1.772 176.421 174.700 -0.084 0.000 1.059 39 T CA 1.215 63.272 62.100 -0.072 0.000 1.137 39 T CB -0.159 68.690 68.868 -0.033 0.000 0.879 39 T HN 0.699 nan 8.240 nan 0.000 0.467 40 E N 1.281 121.411 120.200 -0.116 0.000 2.016 40 E HA -0.038 4.314 4.350 0.003 0.000 0.190 40 E C 2.101 178.620 176.600 -0.134 0.000 0.985 40 E CA 0.664 56.997 56.400 -0.113 0.000 0.802 40 E CB -0.177 29.446 29.700 -0.128 0.000 0.762 40 E HN 0.400 nan 8.360 nan 0.000 0.448 41 L N 1.047 122.149 121.223 -0.201 0.000 2.261 41 L HA -0.184 4.158 4.340 0.003 0.000 0.216 41 L C 2.581 179.368 176.870 -0.138 0.000 1.114 41 L CA 1.207 55.921 54.840 -0.209 0.000 0.777 41 L CB -0.535 41.334 42.059 -0.316 0.000 0.910 41 L HN 0.242 nan 8.230 nan 0.000 0.440 42 E N 1.850 121.973 120.200 -0.128 0.000 2.016 42 E HA -0.226 4.126 4.350 0.003 0.000 0.190 42 E C 2.106 178.696 176.600 -0.017 0.000 0.985 42 E CA 1.706 58.077 56.400 -0.048 0.000 0.802 42 E CB -0.128 29.572 29.700 0.001 0.000 0.762 42 E HN 0.477 nan 8.360 nan 0.000 0.448 43 K N 0.293 120.680 120.400 -0.022 0.000 2.209 43 K HA -0.133 4.189 4.320 0.003 0.000 0.204 43 K C 1.759 178.356 176.600 -0.006 0.000 1.048 43 K CA 1.657 57.939 56.287 -0.008 0.000 0.940 43 K CB -0.189 32.304 32.500 -0.011 0.000 0.729 43 K HN 0.179 nan 8.250 nan 0.000 0.451 44 E N 0.289 120.477 120.200 -0.020 0.000 2.427 44 E HA -0.013 4.339 4.350 0.003 0.000 0.196 44 E C 0.774 177.384 176.600 0.016 0.000 1.028 44 E CA 0.418 56.815 56.400 -0.006 0.000 0.864 44 E CB 0.023 29.704 29.700 -0.031 0.000 0.813 44 E HN 0.670 nan 8.360 nan 0.000 0.514 45 G N 1.794 110.601 108.800 0.012 0.000 2.143 45 G HA2 -0.341 3.621 3.960 0.003 0.000 0.248 45 G HA3 -0.341 3.621 3.960 0.003 0.000 0.248 45 G C 0.783 175.712 174.900 0.048 0.000 0.991 45 G CA 0.701 45.820 45.100 0.032 0.000 0.689 45 G HN 0.249 nan 8.290 nan 0.000 0.522 46 K N -0.463 119.957 120.400 0.033 0.000 2.228 46 K HA 0.313 4.635 4.320 0.003 0.000 0.202 46 K C 1.622 178.254 176.600 0.055 0.000 1.051 46 K CA 1.338 57.670 56.287 0.075 0.000 0.960 46 K CB 0.185 32.730 32.500 0.074 0.000 0.743 46 K HN 0.817 nan 8.250 nan 0.000 0.458 47 I N -3.806 116.758 120.570 -0.010 0.000 3.457 47 I HA 0.457 4.629 4.170 0.003 0.000 0.307 47 I C -1.141 175.011 176.117 0.057 0.000 1.138 47 I CA -1.028 60.270 61.300 -0.003 0.000 0.974 47 I CB 2.475 40.400 38.000 -0.125 0.000 1.324 47 I HN -0.322 nan 8.210 nan 0.000 0.485 48 S N 0.527 116.298 115.700 0.118 0.000 2.537 48 S HA 0.381 4.853 4.470 0.003 0.000 0.270 48 S C -1.030 173.650 174.600 0.134 0.000 1.142 48 S CA -0.826 57.444 58.200 0.117 0.000 0.870 48 S CB 1.978 65.216 63.200 0.063 0.000 1.112 48 S HN 0.667 nan 8.310 nan 0.000 0.466 49 K N 2.073 122.504 120.400 0.053 0.000 2.258 49 K HA 0.526 4.848 4.320 0.003 0.000 0.264 49 K C -0.513 176.011 176.600 -0.128 0.000 1.007 49 K CA -0.340 55.853 56.287 -0.158 0.000 0.941 49 K CB 0.267 32.644 32.500 -0.204 0.000 0.966 49 K HN 0.673 nan 8.250 nan 0.000 0.480 50 I N -0.645 119.814 120.570 -0.186 0.000 2.892 50 I HA 0.549 4.721 4.170 0.003 0.000 0.306 50 I C 0.344 176.383 176.117 -0.129 0.000 1.078 50 I CA -1.315 59.911 61.300 -0.123 0.000 1.032 50 I CB 1.840 39.783 38.000 -0.095 0.000 1.229 50 I HN 0.633 nan 8.210 nan 0.000 0.435 51 G N 2.114 110.858 108.800 -0.093 0.000 2.611 51 G HA2 0.416 4.378 3.960 0.003 0.000 0.273 51 G HA3 0.416 4.378 3.960 0.003 0.000 0.273 51 G C -2.027 172.819 174.900 -0.090 0.000 1.305 51 G CA -1.059 43.989 45.100 -0.087 0.000 1.010 51 G HN 0.558 nan 8.290 nan 0.000 0.509 52 P HA -0.055 nan 4.420 nan 0.000 0.217 52 P C 1.808 179.059 177.300 -0.081 0.000 1.151 52 P CA 1.289 64.342 63.100 -0.079 0.000 0.828 52 P CB 0.136 31.797 31.700 -0.066 0.000 0.788 53 E N -0.014 120.141 120.200 -0.075 0.000 2.171 53 E HA -0.208 4.144 4.350 0.003 0.000 0.197 53 E C 0.753 177.286 176.600 -0.111 0.000 0.997 53 E CA 1.023 57.375 56.400 -0.080 0.000 0.810 53 E CB -1.812 27.851 29.700 -0.062 0.000 0.738 53 E HN 0.221 nan 8.360 nan 0.000 0.467 54 N N 3.037 121.673 118.700 -0.108 0.000 2.416 54 N HA -0.004 4.738 4.740 0.003 0.000 0.271 54 N C -1.523 173.864 175.510 -0.205 0.000 1.245 54 N CA -0.920 52.047 53.050 -0.137 0.000 0.940 54 N CB 0.983 39.432 38.487 -0.063 0.000 1.175 54 N HN 0.036 nan 8.380 nan 0.000 0.483 55 P HA 0.007 nan 4.420 nan 0.000 0.249 55 P C -0.552 176.513 177.300 -0.392 0.000 1.229 55 P CA 0.388 63.243 63.100 -0.407 0.000 0.788 55 P CB 0.114 31.525 31.700 -0.483 0.000 1.072 56 Y N 0.789 121.112 120.300 0.038 0.000 2.354 56 Y HA 0.559 5.111 4.550 0.003 0.000 0.322 56 Y C 0.986 176.927 175.900 0.069 0.000 1.253 56 Y CA -0.639 57.505 58.100 0.074 0.000 1.272 56 Y CB 0.484 39.014 38.460 0.117 0.000 1.255 56 Y HN -0.105 nan 8.280 nan 0.000 0.500 57 N N -1.291 117.572 118.700 0.272 0.000 3.127 57 N HA 0.604 5.346 4.740 0.003 0.000 0.239 57 N C -2.092 173.523 175.510 0.175 0.000 1.407 57 N CA -0.571 52.592 53.050 0.188 0.000 0.891 57 N CB 1.854 40.398 38.487 0.096 0.000 1.447 57 N HN 0.581 nan 8.380 nan 0.000 0.507 58 T N 1.667 116.292 114.554 0.118 0.000 3.295 58 T HA 0.433 4.785 4.350 0.003 0.000 0.331 58 T C -3.023 171.585 174.700 -0.152 0.000 1.142 58 T CA -0.711 61.391 62.100 0.004 0.000 1.078 58 T CB 2.129 70.983 68.868 -0.023 0.000 1.150 58 T HN 0.376 nan 8.240 nan 0.000 0.465 59 P HA 0.234 nan 4.420 nan 0.000 0.265 59 P C -0.190 176.766 177.300 -0.574 0.000 1.193 59 P CA -0.195 62.494 63.100 -0.685 0.000 0.765 59 P CB 0.718 31.613 31.700 -1.342 0.000 0.823 60 V N 1.293 120.954 119.914 -0.422 0.000 3.158 60 V HA 0.929 5.051 4.120 0.003 0.000 0.315 60 V C -0.657 175.577 176.094 0.232 0.000 1.148 60 V CA -0.818 61.422 62.300 -0.100 0.000 1.042 60 V CB 1.703 33.431 31.823 -0.158 0.000 1.101 60 V HN 0.624 nan 8.190 nan 0.000 0.448 61 F N -1.570 118.350 119.950 -0.050 0.000 2.900 61 F HA 0.959 5.488 4.527 0.003 0.000 0.321 61 F C -0.680 175.164 175.800 0.073 0.000 1.160 61 F CA -0.912 57.133 58.000 0.076 0.000 0.890 61 F CB 0.468 39.632 39.000 0.272 0.000 1.334 61 F HN 1.032 nan 8.300 nan 0.000 0.459 62 A N 1.187 124.116 122.820 0.182 0.000 2.354 62 A HA 0.927 5.249 4.320 0.003 0.000 0.321 62 A C -1.519 176.290 177.584 0.376 0.000 1.125 62 A CA -0.958 51.166 52.037 0.145 0.000 0.799 62 A CB 1.599 20.591 19.000 -0.013 0.000 1.293 62 A HN 1.210 nan 8.150 nan 0.000 0.452 63 I N 0.228 121.044 120.570 0.409 0.000 2.827 63 I HA 0.314 4.486 4.170 0.003 0.000 0.298 63 I C -0.769 175.415 176.117 0.111 0.000 1.235 63 I CA -0.806 60.678 61.300 0.305 0.000 1.021 63 I CB 1.982 40.083 38.000 0.167 0.000 1.259 63 I HN 0.642 nan 8.210 nan 0.000 0.427 64 K N 5.623 125.961 120.400 -0.103 0.000 2.436 64 K HA 0.182 4.504 4.320 0.003 0.000 0.275 64 K C -0.368 176.108 176.600 -0.207 0.000 0.999 64 K CA -0.180 55.892 56.287 -0.359 0.000 0.980 64 K CB 0.702 33.007 32.500 -0.325 0.000 0.919 64 K HN 0.510 nan 8.250 nan 0.000 0.484 65 K N 1.524 121.779 120.400 -0.242 0.000 2.318 65 K HA 0.067 4.389 4.320 0.003 0.000 0.243 65 K C 1.386 177.911 176.600 -0.125 0.000 1.047 65 K CA -0.751 55.449 56.287 -0.146 0.000 0.937 65 K CB 0.385 32.806 32.500 -0.131 0.000 1.225 65 K HN 0.243 nan 8.250 nan 0.000 0.506 66 K N 1.090 121.437 120.400 -0.090 0.000 2.001 66 K HA -0.152 4.170 4.320 0.003 0.000 0.223 66 K C 0.294 176.846 176.600 -0.080 0.000 1.055 66 K CA 1.760 58.003 56.287 -0.073 0.000 0.965 66 K CB -0.607 31.865 32.500 -0.048 0.000 0.730 66 K HN 0.463 nan 8.250 nan 0.000 0.449 67 N N 0.100 118.753 118.700 -0.078 0.000 2.499 67 N HA 0.062 4.804 4.740 0.003 0.000 0.281 67 N C -0.699 174.728 175.510 -0.138 0.000 1.098 67 N CA 0.173 53.171 53.050 -0.087 0.000 0.979 67 N CB 1.328 39.777 38.487 -0.062 0.000 1.121 67 N HN -0.090 nan 8.380 nan 0.000 0.466 68 S N 0.687 116.292 115.700 -0.157 0.000 2.945 68 S HA 0.111 4.583 4.470 0.003 0.000 0.227 68 S C 0.722 175.165 174.600 -0.261 0.000 1.353 68 S CA -0.294 57.755 58.200 -0.250 0.000 1.236 68 S CB -0.187 62.878 63.200 -0.224 0.000 1.069 68 S HN 0.527 nan 8.310 nan 0.000 0.509 69 T N 1.118 115.539 114.554 -0.221 0.000 3.000 69 T HA 0.256 4.608 4.350 0.003 0.000 0.248 69 T C 0.809 175.390 174.700 -0.199 0.000 1.034 69 T CA 0.273 62.274 62.100 -0.165 0.000 1.060 69 T CB 0.504 69.321 68.868 -0.086 0.000 0.983 69 T HN 0.266 nan 8.240 nan 0.000 0.482 70 R N -0.926 119.419 120.500 -0.258 0.000 2.799 70 R HA 0.485 4.827 4.340 0.003 0.000 0.270 70 R C -1.938 174.205 176.300 -0.263 0.000 1.010 70 R CA -0.814 55.165 56.100 -0.201 0.000 0.916 70 R CB 1.787 32.057 30.300 -0.051 0.000 1.228 70 R HN 0.134 nan 8.270 nan 0.000 0.469 71 W N 0.944 122.221 121.300 -0.039 0.000 2.578 71 W HA 0.516 5.178 4.660 0.003 0.000 0.353 71 W C -0.013 176.475 176.519 -0.051 0.000 1.088 71 W CA -0.476 56.846 57.345 -0.039 0.000 1.235 71 W CB 1.137 30.574 29.460 -0.037 0.000 1.362 71 W HN 0.170 nan 8.180 nan 0.000 0.592 72 R N 2.944 123.596 120.500 0.253 0.000 2.388 72 R HA 0.261 4.603 4.340 0.003 0.000 0.314 72 R C -0.490 175.860 176.300 0.084 0.000 0.959 72 R CA -0.797 55.377 56.100 0.123 0.000 0.851 72 R CB 0.856 31.183 30.300 0.045 0.000 1.168 72 R HN 0.507 nan 8.270 nan 0.000 0.472 73 K N 5.115 125.549 120.400 0.056 0.000 2.412 73 K HA 0.148 4.470 4.320 0.003 0.000 0.281 73 K C -0.941 175.590 176.600 -0.114 0.000 1.027 73 K CA 0.165 56.432 56.287 -0.033 0.000 0.989 73 K CB 0.502 33.007 32.500 0.009 0.000 0.935 73 K HN 0.510 nan 8.250 nan 0.000 0.475 74 L N 4.117 125.098 121.223 -0.403 0.000 2.370 74 L HA 0.520 4.862 4.340 0.003 0.000 0.266 74 L C -0.827 175.681 176.870 -0.604 0.000 1.002 74 L CA -1.332 53.169 54.840 -0.565 0.000 0.818 74 L CB 2.145 43.615 42.059 -0.981 0.000 1.325 74 L HN 0.374 nan 8.230 nan 0.000 0.418 75 V N 0.030 119.702 119.914 -0.403 0.000 2.815 75 V HA 0.265 4.387 4.120 0.003 0.000 0.314 75 V C -0.676 175.320 176.094 -0.164 0.000 1.064 75 V CA -0.487 61.535 62.300 -0.462 0.000 0.952 75 V CB 2.218 33.404 31.823 -1.060 0.000 1.020 75 V HN 0.714 nan 8.190 nan 0.000 0.439 76 D N 1.513 121.888 120.400 -0.042 0.000 3.139 76 D HA 0.253 4.895 4.640 0.003 0.000 0.268 76 D C 0.516 176.871 176.300 0.092 0.000 1.322 76 D CA -0.345 53.765 54.000 0.184 0.000 0.940 76 D CB -0.258 40.760 40.800 0.364 0.000 1.050 76 D HN 0.331 nan 8.370 nan 0.000 0.503 77 F N 0.713 120.742 119.950 0.132 0.000 2.753 77 F HA 0.087 4.616 4.527 0.004 0.000 0.299 77 F C 2.082 177.972 175.800 0.150 0.000 1.265 77 F CA 0.228 58.296 58.000 0.113 0.000 1.453 77 F CB -0.318 38.748 39.000 0.111 0.000 1.118 77 F HN 0.200 nan 8.300 nan 0.000 0.579 78 R N 0.041 120.721 120.500 0.299 0.000 2.103 78 R HA -0.247 4.095 4.340 0.003 0.000 0.242 78 R C 2.065 178.486 176.300 0.203 0.000 1.142 78 R CA 1.788 58.023 56.100 0.226 0.000 0.960 78 R CB -0.309 30.098 30.300 0.179 0.000 0.858 78 R HN 0.156 nan 8.270 nan 0.000 0.439 79 E N 0.599 120.919 120.200 0.200 0.000 2.268 79 E HA -0.140 4.212 4.350 0.003 0.000 0.195 79 E C 1.606 178.301 176.600 0.159 0.000 0.995 79 E CA 0.615 57.112 56.400 0.162 0.000 0.836 79 E CB -0.021 29.769 29.700 0.149 0.000 0.763 79 E HN 0.166 nan 8.360 nan 0.000 0.491 80 L N 0.274 121.625 121.223 0.214 0.000 2.102 80 L HA 0.004 4.346 4.340 0.003 0.000 0.202 80 L C 1.564 178.559 176.870 0.208 0.000 1.076 80 L CA 1.414 56.347 54.840 0.155 0.000 0.761 80 L CB -0.591 41.523 42.059 0.092 0.000 0.921 80 L HN 0.047 nan 8.230 nan 0.000 0.444 81 N N 0.608 119.475 118.700 0.280 0.000 2.091 81 N HA -0.247 4.495 4.740 0.003 0.000 0.193 81 N C 1.668 177.275 175.510 0.162 0.000 1.021 81 N CA 1.785 54.988 53.050 0.255 0.000 0.862 81 N CB -0.300 38.310 38.487 0.205 0.000 1.018 81 N HN 0.469 nan 8.380 nan 0.000 0.429 82 K N 0.542 121.020 120.400 0.130 0.000 2.280 82 K HA -0.027 4.295 4.320 0.003 0.000 0.202 82 K C 1.449 178.094 176.600 0.075 0.000 1.047 82 K CA 0.819 57.159 56.287 0.088 0.000 0.942 82 K CB 0.030 32.577 32.500 0.077 0.000 0.739 82 K HN 0.210 nan 8.250 nan 0.000 0.457 83 R N 0.201 120.751 120.500 0.084 0.000 2.362 83 R HA 0.089 4.431 4.340 0.003 0.000 0.227 83 R C -0.119 176.223 176.300 0.069 0.000 0.905 83 R CA 0.105 56.233 56.100 0.047 0.000 1.067 83 R CB 0.817 31.117 30.300 -0.000 0.000 1.078 83 R HN -0.035 nan 8.270 nan 0.000 0.516 84 T N 1.874 116.514 114.554 0.144 0.000 2.867 84 T HA 0.125 4.477 4.350 0.003 0.000 0.282 84 T C -0.098 174.652 174.700 0.084 0.000 1.000 84 T CA -0.863 61.354 62.100 0.195 0.000 1.042 84 T CB 1.598 70.723 68.868 0.428 0.000 0.973 84 T HN 0.208 nan 8.240 nan 0.000 0.465 85 Q N 1.747 121.534 119.800 -0.021 0.000 2.394 85 Q HA 0.037 4.379 4.340 0.003 0.000 0.303 85 Q C -1.013 174.847 176.000 -0.233 0.000 1.117 85 Q CA 0.024 55.729 55.803 -0.163 0.000 0.966 85 Q CB -0.008 28.548 28.738 -0.304 0.000 1.275 85 Q HN 0.517 nan 8.270 nan 0.000 0.429 86 D N 0.797 121.057 120.400 -0.233 0.000 2.329 86 D HA 0.425 5.067 4.640 0.003 0.000 0.246 86 D C -1.000 175.045 176.300 -0.425 0.000 1.111 86 D CA -0.049 53.854 54.000 -0.162 0.000 0.941 86 D CB 0.424 41.188 40.800 -0.060 0.000 1.169 86 D HN 0.368 nan 8.370 nan 0.000 0.441 87 F N -0.027 119.865 119.950 -0.098 0.000 2.577 87 F HA 0.345 4.874 4.527 0.003 0.000 0.318 87 F C -0.452 175.344 175.800 -0.007 0.000 1.065 87 F CA -1.203 56.746 58.000 -0.084 0.000 0.929 87 F CB 1.394 40.275 39.000 -0.199 0.000 1.237 87 F HN 0.273 nan 8.300 nan 0.000 0.468 88 W N 4.160 125.482 121.300 0.036 0.000 2.335 88 W HA 0.322 4.984 4.660 0.003 0.000 0.307 88 W C -0.718 175.807 176.519 0.009 0.000 1.117 88 W CA -0.661 56.685 57.345 0.002 0.000 1.228 88 W CB 1.090 30.534 29.460 -0.026 0.000 1.240 88 W HN 0.521 nan 8.180 nan 0.000 0.468 89 E N 3.645 123.493 120.200 -0.587 0.000 2.360 89 E HA -0.042 4.310 4.350 0.003 0.000 0.269 89 E C 0.487 176.927 176.600 -0.268 0.000 1.022 89 E CA -0.036 56.139 56.400 -0.375 0.000 0.887 89 E CB 2.552 32.018 29.700 -0.390 0.000 0.990 89 E HN 0.451 nan 8.360 nan 0.000 0.426 90 V N 2.722 122.582 119.914 -0.090 0.000 3.621 90 V HA -0.025 4.097 4.120 0.003 0.000 0.285 90 V C 0.280 176.344 176.094 -0.050 0.000 1.346 90 V CA 0.439 62.739 62.300 -0.000 0.000 1.104 90 V CB 0.233 32.068 31.823 0.020 0.000 0.913 90 V HN 0.408 nan 8.190 nan 0.000 0.432 91 Q N 0.717 120.452 119.800 -0.109 0.000 2.361 91 Q HA 0.235 4.577 4.340 0.003 0.000 0.250 91 Q C 0.371 176.322 176.000 -0.082 0.000 1.023 91 Q CA -0.016 55.717 55.803 -0.116 0.000 0.915 91 Q CB 1.589 30.227 28.738 -0.168 0.000 1.238 91 Q HN 0.395 nan 8.270 nan 0.000 0.451 92 L N 1.552 122.753 121.223 -0.037 0.000 2.416 92 L HA 0.274 4.616 4.340 0.003 0.000 0.216 92 L C 1.091 177.963 176.870 0.003 0.000 1.098 92 L CA 0.858 55.690 54.840 -0.013 0.000 0.840 92 L CB 0.101 42.170 42.059 0.015 0.000 0.981 92 L HN 0.632 nan 8.230 nan 0.000 0.462 93 G N -1.670 107.145 108.800 0.026 0.000 2.554 93 G HA2 0.531 4.493 3.960 0.003 0.000 0.306 93 G HA3 0.531 4.493 3.960 0.003 0.000 0.306 93 G C -1.685 173.291 174.900 0.127 0.000 1.320 93 G CA -0.552 44.581 45.100 0.054 0.000 0.800 93 G HN -0.154 nan 8.290 nan 0.000 0.481 94 I N 1.376 122.015 120.570 0.115 0.000 2.465 94 I HA 0.371 4.543 4.170 0.003 0.000 0.291 94 I C -2.082 174.076 176.117 0.069 0.000 1.014 94 I CA -1.750 59.631 61.300 0.136 0.000 1.093 94 I CB 2.359 40.379 38.000 0.033 0.000 1.267 94 I HN 0.208 nan 8.210 nan 0.000 0.431 95 P HA 0.075 nan 4.420 nan 0.000 0.270 95 P C -0.994 176.308 177.300 0.002 0.000 1.227 95 P CA 0.134 63.341 63.100 0.178 0.000 0.788 95 P CB 0.324 32.268 31.700 0.406 0.000 0.926 96 H N 0.875 119.884 119.070 -0.103 0.000 2.966 96 H HA 0.162 4.720 4.556 0.003 0.000 0.347 96 H C -2.172 172.912 175.328 -0.406 0.000 1.048 96 H CA -1.977 53.873 56.048 -0.331 0.000 1.295 96 H CB 1.971 31.527 29.762 -0.344 0.000 1.744 96 H HN 0.189 nan 8.280 nan 0.000 0.513 97 P HA -0.161 nan 4.420 nan 0.000 0.216 97 P C 1.018 178.079 177.300 -0.398 0.000 1.150 97 P CA 1.746 64.481 63.100 -0.608 0.000 0.843 97 P CB 0.063 30.892 31.700 -1.451 0.000 0.787 98 A N -0.130 122.511 122.820 -0.298 0.000 2.178 98 A HA 0.037 4.359 4.320 0.003 0.000 0.218 98 A C 2.301 179.980 177.584 0.160 0.000 1.157 98 A CA 1.546 53.626 52.037 0.071 0.000 0.689 98 A CB -1.466 17.554 19.000 0.034 0.000 0.787 98 A HN 0.369 nan 8.150 nan 0.000 0.465 99 G N -1.329 107.382 108.800 -0.148 0.000 3.126 99 G HA2 0.405 4.367 3.960 0.003 0.000 0.224 99 G HA3 0.405 4.367 3.960 0.003 0.000 0.224 99 G C 0.353 175.281 174.900 0.047 0.000 1.142 99 G CA -0.313 44.656 45.100 -0.218 0.000 0.759 99 G HN 0.350 nan 8.290 nan 0.000 0.550 100 L N 0.823 122.066 121.223 0.033 0.000 2.375 100 L HA 0.418 4.760 4.340 0.003 0.000 0.271 100 L C 0.139 177.077 176.870 0.113 0.000 1.107 100 L CA -0.425 54.375 54.840 -0.067 0.000 0.806 100 L CB 1.536 43.367 42.059 -0.380 0.000 1.146 100 L HN 0.011 nan 8.230 nan 0.000 0.447 101 K N 2.296 122.715 120.400 0.032 0.000 2.139 101 K HA 0.364 4.686 4.320 0.003 0.000 0.243 101 K C -0.715 175.814 176.600 -0.119 0.000 0.983 101 K CA -1.037 55.275 56.287 0.041 0.000 0.890 101 K CB 1.211 33.754 32.500 0.072 0.000 1.090 101 K HN 0.340 nan 8.250 nan 0.000 0.445 102 K N 1.829 122.178 120.400 -0.085 0.000 2.237 102 K HA 0.282 4.604 4.320 0.003 0.000 0.270 102 K C -0.546 176.010 176.600 -0.074 0.000 1.015 102 K CA -0.359 55.852 56.287 -0.127 0.000 0.949 102 K CB 0.586 33.070 32.500 -0.026 0.000 0.976 102 K HN 0.306 nan 8.250 nan 0.000 0.472 103 K N 2.345 122.693 120.400 -0.086 0.000 2.513 103 K HA 0.182 4.504 4.320 0.003 0.000 0.251 103 K C 0.401 176.964 176.600 -0.063 0.000 0.939 103 K CA -0.628 55.626 56.287 -0.056 0.000 0.793 103 K CB 2.258 34.724 32.500 -0.056 0.000 1.241 103 K HN 0.631 nan 8.250 nan 0.000 0.431 104 K N 0.752 121.126 120.400 -0.044 0.000 2.089 104 K HA -0.063 4.259 4.320 0.003 0.000 0.210 104 K C 0.111 176.649 176.600 -0.103 0.000 1.048 104 K CA 1.479 57.738 56.287 -0.047 0.000 0.926 104 K CB 0.207 32.690 32.500 -0.027 0.000 0.714 104 K HN 0.471 nan 8.250 nan 0.000 0.448 105 S N -0.635 114.944 115.700 -0.201 0.000 2.542 105 S HA 0.551 5.023 4.470 0.003 0.000 0.293 105 S C -1.290 172.970 174.600 -0.567 0.000 1.089 105 S CA -0.989 56.924 58.200 -0.479 0.000 0.961 105 S CB 2.639 65.331 63.200 -0.846 0.000 1.062 105 S HN -0.026 nan 8.310 nan 0.000 0.483 106 V N 1.760 121.398 119.914 -0.460 0.000 3.087 106 V HA 0.841 4.963 4.120 0.003 0.000 0.306 106 V C -0.605 175.428 176.094 -0.101 0.000 1.187 106 V CA -0.811 61.270 62.300 -0.364 0.000 0.999 106 V CB 2.341 33.835 31.823 -0.548 0.000 1.049 106 V HN 1.080 nan 8.190 nan 0.000 0.431 107 T N -0.325 114.051 114.554 -0.297 0.000 2.853 107 T HA 0.795 5.147 4.350 0.003 0.000 0.311 107 T C -1.069 173.427 174.700 -0.340 0.000 1.307 107 T CA -0.692 61.358 62.100 -0.084 0.000 1.019 107 T CB 1.765 70.720 68.868 0.145 0.000 1.264 107 T HN 1.666 nan 8.240 nan 0.000 0.497 108 V N 0.012 119.852 119.914 -0.123 0.000 2.668 108 V HA 0.872 4.994 4.120 0.003 0.000 0.304 108 V C -1.918 174.208 176.094 0.054 0.000 1.071 108 V CA -0.923 61.317 62.300 -0.100 0.000 0.894 108 V CB 1.045 32.752 31.823 -0.194 0.000 1.008 108 V HN 0.897 nan 8.190 nan 0.000 0.425 109 L N 3.906 125.175 121.223 0.077 0.000 2.279 109 L HA 0.811 5.153 4.340 0.003 0.000 0.262 109 L C -0.156 176.795 176.870 0.135 0.000 1.019 109 L CA -0.153 54.755 54.840 0.112 0.000 0.823 109 L CB 1.673 43.780 42.059 0.079 0.000 1.358 109 L HN 0.936 nan 8.230 nan 0.000 0.432 110 D N -0.577 119.910 120.400 0.146 0.000 2.581 110 D HA 0.533 5.175 4.640 0.003 0.000 0.232 110 D C -1.743 174.653 176.300 0.160 0.000 1.143 110 D CA -0.287 53.802 54.000 0.149 0.000 0.881 110 D CB 2.940 43.825 40.800 0.141 0.000 1.500 110 D HN 0.217 nan 8.370 nan 0.000 0.458 111 V N 1.608 121.621 119.914 0.165 0.000 2.347 111 V HA 0.448 4.570 4.120 0.003 0.000 0.280 111 V C 1.075 177.274 176.094 0.176 0.000 1.021 111 V CA -0.774 61.647 62.300 0.202 0.000 0.847 111 V CB 1.150 33.127 31.823 0.257 0.000 0.990 111 V HN 0.645 nan 8.190 nan 0.000 0.444 112 G N 3.003 111.923 108.800 0.199 0.000 2.272 112 G HA2 0.258 4.220 3.960 0.003 0.000 0.247 112 G HA3 0.258 4.220 3.960 0.003 0.000 0.247 112 G C 0.017 174.973 174.900 0.094 0.000 1.272 112 G CA -0.009 45.147 45.100 0.094 0.000 0.921 112 G HN 0.881 nan 8.290 nan 0.000 0.495 113 D N 0.633 121.089 120.400 0.094 0.000 3.038 113 D HA -0.191 4.451 4.640 0.003 0.000 0.229 113 D C 1.341 177.812 176.300 0.285 0.000 1.182 113 D CA 0.956 55.089 54.000 0.223 0.000 0.852 113 D CB -1.049 39.846 40.800 0.157 0.000 0.932 113 D HN 0.655 nan 8.370 nan 0.000 0.406 114 A N 1.012 123.925 122.820 0.155 0.000 1.823 114 A HA -0.183 4.139 4.320 0.003 0.000 0.214 114 A C 1.758 179.539 177.584 0.327 0.000 1.225 114 A CA 1.094 53.238 52.037 0.178 0.000 0.604 114 A CB -0.594 18.315 19.000 -0.153 0.000 0.878 114 A HN 0.400 nan 8.150 nan 0.000 0.450 115 Y N -0.420 119.776 120.300 -0.173 0.000 2.073 115 Y HA -0.287 4.265 4.550 0.004 0.000 0.270 115 Y C 2.134 178.031 175.900 -0.004 0.000 1.226 115 Y CA 1.342 59.362 58.100 -0.133 0.000 1.117 115 Y CB -1.627 36.588 38.460 -0.409 0.000 0.939 115 Y HN 0.344 nan 8.280 nan 0.000 0.504 116 F N -0.662 119.467 119.950 0.298 0.000 2.664 116 F HA -0.094 4.435 4.527 0.003 0.000 0.297 116 F C 1.891 177.808 175.800 0.196 0.000 1.164 116 F CA 1.095 59.227 58.000 0.221 0.000 1.472 116 F CB -0.466 38.618 39.000 0.140 0.000 1.108 116 F HN -0.122 nan 8.300 nan 0.000 0.596 117 S N -1.093 114.828 115.700 0.368 0.000 2.578 117 S HA 0.239 4.711 4.470 0.003 0.000 0.231 117 S C 0.202 174.955 174.600 0.255 0.000 0.994 117 S CA -0.116 58.263 58.200 0.298 0.000 0.956 117 S CB 0.458 63.839 63.200 0.301 0.000 0.870 117 S HN -0.105 nan 8.310 nan 0.000 0.494 118 V N 4.979 125.043 119.914 0.250 0.000 2.378 118 V HA 0.364 4.486 4.120 0.003 0.000 0.288 118 V C -2.422 173.769 176.094 0.161 0.000 1.016 118 V CA -2.359 60.049 62.300 0.181 0.000 0.840 118 V CB 1.465 33.385 31.823 0.162 0.000 0.994 118 V HN 0.103 nan 8.190 nan 0.000 0.431 119 P HA -0.003 nan 4.420 nan 0.000 0.264 119 P C -0.660 176.717 177.300 0.128 0.000 1.183 119 P CA -0.073 63.108 63.100 0.136 0.000 0.763 119 P CB 1.089 32.862 31.700 0.121 0.000 0.807 120 L N 3.297 124.599 121.223 0.131 0.000 2.289 120 L HA 0.340 4.682 4.340 0.003 0.000 0.285 120 L C 0.327 177.272 176.870 0.126 0.000 1.049 120 L CA -0.538 54.377 54.840 0.126 0.000 0.804 120 L CB 0.427 42.549 42.059 0.105 0.000 1.195 120 L HN 0.321 nan 8.230 nan 0.000 0.428 121 D N 3.562 124.047 120.400 0.140 0.000 2.752 121 D HA -0.167 4.475 4.640 0.003 0.000 0.225 121 D C 0.816 177.200 176.300 0.139 0.000 1.104 121 D CA 0.877 54.959 54.000 0.136 0.000 0.832 121 D CB 0.788 41.675 40.800 0.145 0.000 1.161 121 D HN 0.856 nan 8.370 nan 0.000 0.505 122 E N 2.676 122.940 120.200 0.105 0.000 2.002 122 E HA -0.245 4.107 4.350 0.003 0.000 0.205 122 E C 1.087 177.733 176.600 0.076 0.000 1.020 122 E CA 1.634 58.082 56.400 0.081 0.000 0.856 122 E CB 0.081 29.819 29.700 0.064 0.000 0.788 122 E HN 0.557 nan 8.360 nan 0.000 0.477 123 D N -0.350 120.102 120.400 0.087 0.000 2.280 123 D HA -0.189 4.453 4.640 0.003 0.000 0.206 123 D C 1.596 177.959 176.300 0.105 0.000 0.988 123 D CA 0.749 54.796 54.000 0.077 0.000 0.886 123 D CB -0.258 40.606 40.800 0.106 0.000 0.914 123 D HN 0.202 nan 8.370 nan 0.000 0.473 124 F N 1.525 121.473 119.950 -0.003 0.000 2.456 124 F HA 0.051 4.580 4.527 0.003 0.000 0.298 124 F C 2.092 177.825 175.800 -0.112 0.000 1.104 124 F CA 0.413 58.426 58.000 0.022 0.000 1.435 124 F CB 0.017 39.034 39.000 0.028 0.000 1.078 124 F HN -0.231 nan 8.300 nan 0.000 0.546 125 R N 0.607 121.052 120.500 -0.090 0.000 2.154 125 R HA -0.240 4.102 4.340 0.003 0.000 0.248 125 R C 2.057 178.187 176.300 -0.284 0.000 1.155 125 R CA 1.897 57.903 56.100 -0.156 0.000 0.979 125 R CB -0.406 29.880 30.300 -0.024 0.000 0.869 125 R HN 0.297 nan 8.270 nan 0.000 0.452 126 K N -0.023 120.111 120.400 -0.443 0.000 2.032 126 K HA -0.247 4.075 4.320 0.003 0.000 0.218 126 K C 1.928 178.261 176.600 -0.446 0.000 1.054 126 K CA 2.267 58.250 56.287 -0.507 0.000 0.941 126 K CB -0.527 31.444 32.500 -0.881 0.000 0.720 126 K HN 0.272 nan 8.250 nan 0.000 0.449 127 Y N 1.131 121.163 120.300 -0.447 0.000 2.403 127 Y HA -0.121 4.430 4.550 0.003 0.000 0.291 127 Y C 2.422 178.124 175.900 -0.331 0.000 1.143 127 Y CA 1.209 58.970 58.100 -0.566 0.000 1.257 127 Y CB -1.255 36.644 38.460 -0.934 0.000 0.984 127 Y HN 0.213 nan 8.280 nan 0.000 0.550 128 T N -1.815 112.609 114.554 -0.216 0.000 3.284 128 T HA 0.416 4.768 4.350 0.003 0.000 0.252 128 T C 0.804 175.792 174.700 0.481 0.000 1.144 128 T CA 0.063 62.199 62.100 0.059 0.000 1.021 128 T CB -0.807 68.035 68.868 -0.043 0.000 0.984 128 T HN 0.266 nan 8.240 nan 0.000 0.545 129 A N 1.711 124.736 122.820 0.342 0.000 2.477 129 A HA 0.572 4.894 4.320 0.003 0.000 0.246 129 A C 0.007 177.864 177.584 0.454 0.000 1.078 129 A CA -0.625 51.625 52.037 0.354 0.000 0.770 129 A CB -0.314 18.808 19.000 0.203 0.000 1.011 129 A HN 0.688 nan 8.150 nan 0.000 0.494 130 F N -0.575 119.471 119.950 0.159 0.000 2.790 130 F HA 0.883 5.412 4.527 0.003 0.000 0.337 130 F C -0.347 175.494 175.800 0.069 0.000 1.163 130 F CA -1.173 56.879 58.000 0.087 0.000 0.997 130 F CB 1.113 40.155 39.000 0.071 0.000 1.437 130 F HN 0.313 nan 8.300 nan 0.000 0.512 131 T N 2.642 117.255 114.554 0.098 0.000 2.991 131 T HA 0.509 4.861 4.350 0.003 0.000 0.303 131 T C -1.187 173.551 174.700 0.064 0.000 1.015 131 T CA -0.342 61.730 62.100 -0.046 0.000 1.007 131 T CB 1.310 70.147 68.868 -0.050 0.000 1.034 131 T HN 0.471 nan 8.240 nan 0.000 0.446 132 I N 6.248 126.850 120.570 0.054 0.000 2.315 132 I HA 0.319 4.491 4.170 0.003 0.000 0.291 132 I C -1.828 174.308 176.117 0.032 0.000 1.006 132 I CA -2.943 58.422 61.300 0.108 0.000 1.265 132 I CB 1.080 39.203 38.000 0.205 0.000 1.387 132 I HN 0.345 nan 8.210 nan 0.000 0.475 133 P HA 0.118 nan 4.420 nan 0.000 0.272 133 P C -0.298 177.003 177.300 0.001 0.000 1.230 133 P CA -0.289 62.813 63.100 0.004 0.000 0.788 133 P CB 0.749 32.454 31.700 0.009 0.000 0.949 134 S N 1.286 116.981 115.700 -0.008 0.000 2.585 134 S HA 0.089 4.561 4.470 0.003 0.000 0.273 134 S C 1.762 176.358 174.600 -0.007 0.000 1.339 134 S CA -0.461 57.733 58.200 -0.010 0.000 1.028 134 S CB -0.032 63.158 63.200 -0.015 0.000 0.906 134 S HN 0.293 nan 8.310 nan 0.000 0.528 135 I N 2.034 122.598 120.570 -0.009 0.000 2.399 135 I HA -0.219 3.953 4.170 0.003 0.000 0.254 135 I C 1.805 177.918 176.117 -0.005 0.000 1.146 135 I CA 1.469 62.763 61.300 -0.009 0.000 1.412 135 I CB -0.909 37.084 38.000 -0.011 0.000 1.076 135 I HN 0.796 nan 8.210 nan 0.000 0.432 136 N N -1.721 116.976 118.700 -0.004 0.000 2.171 136 N HA 0.000 4.742 4.740 0.003 0.000 0.212 136 N C 0.613 176.123 175.510 -0.000 0.000 1.184 136 N CA 0.018 53.067 53.050 -0.002 0.000 0.888 136 N CB -0.080 38.405 38.487 -0.003 0.000 1.038 136 N HN 0.157 nan 8.380 nan 0.000 0.517 137 N N 0.366 119.065 118.700 -0.002 0.000 2.776 137 N HA -0.197 4.545 4.740 0.003 0.000 0.249 137 N C -0.136 175.372 175.510 -0.004 0.000 1.111 137 N CA 1.046 54.095 53.050 -0.001 0.000 0.711 137 N CB -0.618 37.874 38.487 0.007 0.000 1.065 137 N HN 0.705 nan 8.380 nan 0.000 0.556 138 E N -0.861 119.335 120.200 -0.007 0.000 2.028 138 E HA -0.006 4.346 4.350 0.003 0.000 0.190 138 E C 1.190 177.783 176.600 -0.013 0.000 0.984 138 E CA 1.683 58.077 56.400 -0.009 0.000 0.800 138 E CB -0.252 29.441 29.700 -0.010 0.000 0.758 138 E HN 0.609 nan 8.360 nan 0.000 0.448 139 T N -2.565 111.978 114.554 -0.018 0.000 2.906 139 T HA 0.557 4.909 4.350 0.003 0.000 0.295 139 T C -2.880 171.801 174.700 -0.031 0.000 1.075 139 T CA -2.759 59.327 62.100 -0.024 0.000 1.005 139 T CB 1.509 70.360 68.868 -0.028 0.000 1.136 139 T HN -0.278 nan 8.240 nan 0.000 0.498 140 P HA 0.195 nan 4.420 nan 0.000 0.261 140 P C 0.823 178.085 177.300 -0.063 0.000 1.165 140 P CA 0.362 63.433 63.100 -0.049 0.000 0.759 140 P CB 0.054 31.719 31.700 -0.057 0.000 0.772 141 G N 3.280 112.042 108.800 -0.064 0.000 2.529 141 G HA2 0.247 4.209 3.960 0.003 0.000 0.234 141 G HA3 0.247 4.209 3.960 0.003 0.000 0.234 141 G C -0.329 174.486 174.900 -0.142 0.000 1.527 141 G CA -0.352 44.703 45.100 -0.075 0.000 1.062 141 G HN 0.407 nan 8.290 nan 0.000 0.558 142 I N 0.402 120.855 120.570 -0.194 0.000 2.359 142 I HA 0.358 4.530 4.170 0.003 0.000 0.294 142 I C 0.445 176.225 176.117 -0.561 0.000 0.987 142 I CA -0.474 60.568 61.300 -0.429 0.000 1.225 142 I CB 1.410 39.023 38.000 -0.645 0.000 1.366 142 I HN 0.330 nan 8.210 nan 0.000 0.466 143 R N 5.313 125.488 120.500 -0.542 0.000 2.221 143 R HA 0.424 4.766 4.340 0.003 0.000 0.327 143 R C -1.329 174.582 176.300 -0.648 0.000 1.033 143 R CA -0.262 55.551 56.100 -0.478 0.000 0.887 143 R CB 0.811 30.944 30.300 -0.279 0.000 1.057 143 R HN 0.383 nan 8.270 nan 0.000 0.455 144 Y N 0.713 120.593 120.300 -0.701 0.000 2.621 144 Y HA 0.293 4.845 4.550 0.003 0.000 0.334 144 Y C -0.043 175.602 175.900 -0.424 0.000 1.074 144 Y CA -0.702 57.017 58.100 -0.635 0.000 1.149 144 Y CB 1.829 39.761 38.460 -0.880 0.000 1.302 144 Y HN 0.381 nan 8.280 nan 0.000 0.501 145 Q N 1.572 121.459 119.800 0.145 0.000 2.275 145 Q HA 0.304 4.646 4.340 0.003 0.000 0.258 145 Q C -1.959 174.244 176.000 0.339 0.000 0.960 145 Q CA -0.721 55.253 55.803 0.286 0.000 0.801 145 Q CB 1.034 29.847 28.738 0.125 0.000 1.302 145 Q HN 0.752 nan 8.270 nan 0.000 0.433 146 Y N 2.729 123.222 120.300 0.322 0.000 2.805 146 Y HA -0.082 4.470 4.550 0.003 0.000 0.337 146 Y C 0.982 176.955 175.900 0.121 0.000 1.252 146 Y CA 1.184 59.415 58.100 0.220 0.000 1.515 146 Y CB 0.533 39.094 38.460 0.168 0.000 1.305 146 Y HN 0.713 nan 8.280 nan 0.000 0.600 147 N N 0.546 119.406 118.700 0.267 0.000 2.159 147 N HA 0.149 4.891 4.740 0.003 0.000 0.217 147 N C -0.988 174.642 175.510 0.200 0.000 1.223 147 N CA 0.159 53.318 53.050 0.181 0.000 0.896 147 N CB 1.032 39.599 38.487 0.133 0.000 1.064 147 N HN 0.343 nan 8.380 nan 0.000 0.518 148 V N 0.090 120.173 119.914 0.283 0.000 3.167 148 V HA 0.412 4.534 4.120 0.003 0.000 0.310 148 V C -1.008 175.217 176.094 0.217 0.000 1.207 148 V CA -0.992 61.459 62.300 0.252 0.000 1.059 148 V CB 1.823 33.827 31.823 0.301 0.000 1.079 148 V HN -0.188 nan 8.190 nan 0.000 0.446 149 L N 5.594 126.887 121.223 0.116 0.000 2.660 149 L HA 0.238 4.580 4.340 0.003 0.000 0.272 149 L C -2.167 174.651 176.870 -0.086 0.000 1.194 149 L CA -0.459 54.382 54.840 0.003 0.000 0.945 149 L CB -0.285 41.704 42.059 -0.116 0.000 1.212 149 L HN 0.487 nan 8.230 nan 0.000 0.490 150 P HA 0.207 nan 4.420 nan 0.000 0.300 150 P C -1.146 176.115 177.300 -0.064 0.000 1.326 150 P CA -0.869 61.994 63.100 -0.395 0.000 0.844 150 P CB 0.981 32.137 31.700 -0.906 0.000 0.992 151 Q N 1.355 121.127 119.800 -0.047 0.000 2.330 151 Q HA 0.383 4.725 4.340 0.003 0.000 0.279 151 Q C 0.954 177.013 176.000 0.098 0.000 1.024 151 Q CA 0.509 56.362 55.803 0.083 0.000 0.900 151 Q CB -0.063 28.644 28.738 -0.051 0.000 1.221 151 Q HN 0.856 nan 8.270 nan 0.000 0.396 152 G N 2.124 111.027 108.800 0.172 0.000 2.270 152 G HA2 -0.193 3.769 3.960 0.003 0.000 0.224 152 G HA3 -0.193 3.769 3.960 0.003 0.000 0.224 152 G C -1.339 173.797 174.900 0.393 0.000 1.079 152 G CA -0.298 44.928 45.100 0.211 0.000 0.807 152 G HN 0.633 nan 8.290 nan 0.000 0.492 153 W N 1.018 122.357 121.300 0.066 0.000 3.132 153 W HA 0.605 5.267 4.660 0.003 0.000 0.337 153 W C 0.861 177.301 176.519 -0.132 0.000 1.082 153 W CA -1.322 56.018 57.345 -0.009 0.000 1.242 153 W CB 0.569 29.966 29.460 -0.106 0.000 1.354 153 W HN 0.097 nan 8.180 nan 0.000 0.461 154 K N 2.692 122.736 120.400 -0.592 0.000 2.137 154 K HA -0.280 4.042 4.320 0.003 0.000 0.216 154 K C 1.980 177.801 176.600 -1.298 0.000 1.052 154 K CA 2.560 58.393 56.287 -0.756 0.000 0.939 154 K CB -0.575 31.575 32.500 -0.583 0.000 0.724 154 K HN 0.691 nan 8.250 nan 0.000 0.465 155 G N 0.592 107.907 108.800 -2.475 0.000 2.453 155 G HA2 -0.289 3.673 3.960 0.003 0.000 0.215 155 G HA3 -0.289 3.673 3.960 0.003 0.000 0.215 155 G C 1.482 175.625 174.900 -1.262 0.000 1.201 155 G CA 1.153 44.655 45.100 -2.663 0.000 0.784 155 G HN 0.261 nan 8.290 nan 0.000 0.545 156 S N 1.862 117.145 115.700 -0.695 0.000 2.422 156 S HA -0.203 4.269 4.470 0.003 0.000 0.248 156 S C 0.577 174.790 174.600 -0.644 0.000 1.069 156 S CA 2.224 60.125 58.200 -0.499 0.000 1.214 156 S CB -1.266 61.683 63.200 -0.419 0.000 1.122 156 S HN 0.488 nan 8.310 nan 0.000 0.432 157 P HA -0.183 nan 4.420 nan 0.000 0.214 157 P C 1.337 178.516 177.300 -0.203 0.000 1.169 157 P CA 2.110 65.071 63.100 -0.232 0.000 0.908 157 P CB -0.233 31.383 31.700 -0.140 0.000 0.791 158 A N -0.293 122.354 122.820 -0.289 0.000 1.930 158 A HA -0.117 4.205 4.320 0.003 0.000 0.217 158 A C 2.413 179.901 177.584 -0.160 0.000 1.175 158 A CA 1.348 53.261 52.037 -0.207 0.000 0.627 158 A CB -1.296 17.570 19.000 -0.223 0.000 0.815 158 A HN 0.059 nan 8.150 nan 0.000 0.443 159 I N -1.220 119.210 120.570 -0.234 0.000 2.127 159 I HA -0.229 3.943 4.170 0.003 0.000 0.241 159 I C 2.322 178.391 176.117 -0.080 0.000 1.075 159 I CA 1.480 62.704 61.300 -0.126 0.000 1.334 159 I CB -1.513 36.422 38.000 -0.107 0.000 1.040 159 I HN 0.471 nan 8.210 nan 0.000 0.405 160 F N 2.054 121.856 119.950 -0.245 0.000 2.010 160 F HA -0.317 4.212 4.527 0.004 0.000 0.296 160 F C 2.799 178.529 175.800 -0.117 0.000 1.146 160 F CA 2.061 59.955 58.000 -0.176 0.000 1.181 160 F CB -0.552 38.323 39.000 -0.209 0.000 0.965 160 F HN 0.127 nan 8.300 nan 0.000 0.480 161 Q N -0.377 119.537 119.800 0.190 0.000 2.156 161 Q HA -0.307 4.035 4.340 0.003 0.000 0.211 161 Q C 2.405 178.333 176.000 -0.119 0.000 0.995 161 Q CA 2.213 58.045 55.803 0.048 0.000 0.877 161 Q CB -0.783 27.968 28.738 0.021 0.000 0.920 161 Q HN 0.514 nan 8.270 nan 0.000 0.416 162 S N -0.030 115.605 115.700 -0.109 0.000 2.368 162 S HA -0.129 4.343 4.470 0.003 0.000 0.224 162 S C 2.035 176.532 174.600 -0.170 0.000 1.029 162 S CA 1.454 59.589 58.200 -0.110 0.000 0.988 162 S CB -0.107 63.054 63.200 -0.064 0.000 0.838 162 S HN 0.341 nan 8.310 nan 0.000 0.462 163 S N 1.094 116.659 115.700 -0.224 0.000 2.428 163 S HA 0.012 4.484 4.470 0.003 0.000 0.230 163 S C 1.707 176.062 174.600 -0.409 0.000 1.014 163 S CA 1.282 59.316 58.200 -0.277 0.000 0.957 163 S CB -0.335 62.716 63.200 -0.248 0.000 0.784 163 S HN 0.618 nan 8.310 nan 0.000 0.499 164 M N 1.642 120.915 119.600 -0.545 0.000 2.394 164 M HA 0.041 4.523 4.480 0.003 0.000 0.264 164 M C 1.666 177.762 176.300 -0.340 0.000 1.073 164 M CA 1.289 56.253 55.300 -0.560 0.000 1.111 164 M CB -0.776 31.401 32.600 -0.705 0.000 1.401 164 M HN 0.052 nan 8.290 nan 0.000 0.448 165 T N 0.088 114.486 114.554 -0.260 0.000 2.894 165 T HA -0.007 4.345 4.350 0.003 0.000 0.258 165 T C 1.720 176.304 174.700 -0.194 0.000 1.043 165 T CA 1.062 63.055 62.100 -0.178 0.000 1.141 165 T CB 0.006 68.800 68.868 -0.123 0.000 0.873 165 T HN 0.408 nan 8.240 nan 0.000 0.449 166 K N 0.536 120.798 120.400 -0.230 0.000 2.097 166 K HA -0.034 4.288 4.320 0.003 0.000 0.206 166 K C 1.972 178.355 176.600 -0.362 0.000 1.049 166 K CA 0.983 57.126 56.287 -0.240 0.000 0.933 166 K CB -0.225 32.136 32.500 -0.232 0.000 0.717 166 K HN 0.183 nan 8.250 nan 0.000 0.442 167 I N 1.164 121.423 120.570 -0.519 0.000 2.226 167 I HA -0.220 3.952 4.170 0.003 0.000 0.245 167 I C 1.857 177.689 176.117 -0.475 0.000 1.100 167 I CA 1.407 62.237 61.300 -0.784 0.000 1.374 167 I CB -0.297 37.217 38.000 -0.809 0.000 1.057 167 I HN 0.090 nan 8.210 nan 0.000 0.413 168 L N -0.268 120.783 121.223 -0.286 0.000 2.610 168 L HA -0.054 4.288 4.340 0.003 0.000 0.232 168 L C 2.215 179.114 176.870 0.049 0.000 1.149 168 L CA 0.364 55.144 54.840 -0.099 0.000 0.872 168 L CB -0.568 41.428 42.059 -0.105 0.000 0.992 168 L HN 0.331 nan 8.230 nan 0.000 0.447 169 E N 1.110 121.304 120.200 -0.010 0.000 2.038 169 E HA -0.204 4.148 4.350 0.003 0.000 0.195 169 E C -0.507 176.150 176.600 0.095 0.000 1.000 169 E CA 1.404 57.821 56.400 0.028 0.000 0.803 169 E CB -0.441 29.249 29.700 -0.017 0.000 0.750 169 E HN 0.319 nan 8.360 nan 0.000 0.448 170 P HA -0.158 nan 4.420 nan 0.000 0.210 170 P C 1.169 178.562 177.300 0.155 0.000 1.189 170 P CA 1.109 64.297 63.100 0.146 0.000 0.920 170 P CB -0.273 31.553 31.700 0.210 0.000 0.782 171 F N 0.940 120.962 119.950 0.120 0.000 2.141 171 F HA -0.295 4.234 4.527 0.003 0.000 0.300 171 F C 1.962 177.791 175.800 0.049 0.000 1.079 171 F CA 1.738 59.788 58.000 0.084 0.000 1.264 171 F CB -0.260 38.904 39.000 0.274 0.000 1.011 171 F HN -0.217 nan 8.300 nan 0.000 0.487 172 K N 0.373 120.968 120.400 0.326 0.000 2.057 172 K HA -0.173 4.149 4.320 0.003 0.000 0.206 172 K C 2.057 178.687 176.600 0.050 0.000 1.050 172 K CA 1.508 57.913 56.287 0.196 0.000 0.935 172 K CB -0.314 32.270 32.500 0.140 0.000 0.715 172 K HN 0.355 nan 8.250 nan 0.000 0.439 173 K N 1.052 121.468 120.400 0.027 0.000 2.009 173 K HA -0.196 4.126 4.320 0.003 0.000 0.210 173 K C 2.292 178.858 176.600 -0.057 0.000 1.049 173 K CA 1.538 57.819 56.287 -0.010 0.000 0.929 173 K CB -0.130 32.367 32.500 -0.004 0.000 0.714 173 K HN 0.238 nan 8.250 nan 0.000 0.440 174 Q N 0.361 120.093 119.800 -0.113 0.000 2.124 174 Q HA -0.085 4.257 4.340 0.003 0.000 0.202 174 Q C 0.272 176.159 176.000 -0.189 0.000 0.977 174 Q CA 0.896 56.598 55.803 -0.168 0.000 0.850 174 Q CB 0.031 28.621 28.738 -0.247 0.000 0.901 174 Q HN 0.313 nan 8.270 nan 0.000 0.429 175 N N 0.336 118.893 118.700 -0.237 0.000 3.040 175 N HA 0.150 4.892 4.740 0.003 0.000 0.305 175 N C -2.286 173.193 175.510 -0.051 0.000 1.611 175 N CA -1.054 51.893 53.050 -0.172 0.000 1.049 175 N CB 1.092 39.411 38.487 -0.280 0.000 1.342 175 N HN 0.039 nan 8.380 nan 0.000 0.497 176 P HA -0.153 nan 4.420 nan 0.000 0.218 176 P C 0.688 178.001 177.300 0.022 0.000 1.150 176 P CA 1.319 64.420 63.100 0.002 0.000 0.841 176 P CB 0.346 32.043 31.700 -0.006 0.000 0.784 177 D N -1.588 118.821 120.400 0.015 0.000 2.363 177 D HA -0.021 4.621 4.640 0.003 0.000 0.220 177 D C 0.821 177.155 176.300 0.057 0.000 0.994 177 D CA 0.639 54.658 54.000 0.032 0.000 0.890 177 D CB -0.049 40.763 40.800 0.021 0.000 0.906 177 D HN 0.157 nan 8.370 nan 0.000 0.530 178 I N 1.309 121.924 120.570 0.074 0.000 2.532 178 I HA 0.096 4.268 4.170 0.003 0.000 0.292 178 I C 0.412 176.607 176.117 0.131 0.000 1.014 178 I CA -0.726 60.644 61.300 0.116 0.000 1.340 178 I CB 1.543 39.648 38.000 0.175 0.000 1.422 178 I HN -0.342 nan 8.210 nan 0.000 0.528 179 V N 6.877 126.880 119.914 0.148 0.000 2.384 179 V HA 0.471 4.593 4.120 0.003 0.000 0.287 179 V C 0.071 176.308 176.094 0.239 0.000 1.020 179 V CA -0.481 61.931 62.300 0.186 0.000 0.850 179 V CB 1.578 33.536 31.823 0.226 0.000 0.987 179 V HN 0.409 nan 8.190 nan 0.000 0.436 180 I N 5.068 125.764 120.570 0.209 0.000 2.448 180 I HA 0.377 4.549 4.170 0.003 0.000 0.281 180 I C -1.211 175.036 176.117 0.216 0.000 1.027 180 I CA -0.551 60.880 61.300 0.219 0.000 1.111 180 I CB 1.515 39.584 38.000 0.114 0.000 1.236 180 I HN 0.477 nan 8.210 nan 0.000 0.452 181 Y N 5.165 125.546 120.300 0.135 0.000 2.350 181 Y HA 0.268 4.820 4.550 0.004 0.000 0.340 181 Y C 0.396 176.412 175.900 0.193 0.000 1.006 181 Y CA -0.410 57.762 58.100 0.120 0.000 1.166 181 Y CB 1.201 39.688 38.460 0.045 0.000 1.168 181 Y HN 0.485 nan 8.280 nan 0.000 0.502 182 Q N 3.230 123.168 119.800 0.230 0.000 2.341 182 Q HA 0.405 4.747 4.340 0.003 0.000 0.268 182 Q C -1.970 174.160 176.000 0.217 0.000 1.013 182 Q CA -0.981 54.950 55.803 0.213 0.000 0.798 182 Q CB 1.585 30.382 28.738 0.098 0.000 1.253 182 Q HN 0.678 nan 8.270 nan 0.000 0.457 183 Y N 5.819 126.218 120.300 0.164 0.000 2.388 183 Y HA 0.338 4.890 4.550 0.004 0.000 0.328 183 Y C 0.329 176.298 175.900 0.115 0.000 0.963 183 Y CA -0.448 57.715 58.100 0.106 0.000 1.240 183 Y CB 0.837 39.332 38.460 0.057 0.000 1.118 183 Y HN 0.953 nan 8.280 nan 0.000 0.484 184 M N 1.579 121.130 119.600 -0.082 0.000 7.319 184 M HA -0.365 4.117 4.480 0.003 0.000 0.293 184 M C 0.934 177.470 176.300 0.393 0.000 0.480 184 M CA 2.552 57.912 55.300 0.100 0.000 1.311 184 M CB -1.509 31.076 32.600 -0.024 0.000 0.421 184 M HN 0.783 nan 8.290 nan 0.000 0.551 185 D N -0.105 120.440 120.400 0.241 0.000 2.398 185 D HA 0.231 4.873 4.640 0.003 0.000 0.210 185 D C 0.032 176.471 176.300 0.232 0.000 1.094 185 D CA 0.285 54.494 54.000 0.349 0.000 0.839 185 D CB -0.433 40.480 40.800 0.188 0.000 0.963 185 D HN 0.559 nan 8.370 nan 0.000 0.506 186 D N 0.585 121.118 120.400 0.222 0.000 2.316 186 D HA 0.275 4.917 4.640 0.003 0.000 0.245 186 D C -0.542 175.918 176.300 0.265 0.000 1.171 186 D CA -0.343 53.794 54.000 0.228 0.000 0.856 186 D CB 0.672 41.612 40.800 0.233 0.000 1.090 186 D HN 0.037 nan 8.370 nan 0.000 0.476 187 L N 4.267 125.621 121.223 0.218 0.000 2.322 187 L HA 0.372 4.714 4.340 0.003 0.000 0.281 187 L C -1.039 175.955 176.870 0.208 0.000 1.014 187 L CA -1.283 53.676 54.840 0.199 0.000 0.815 187 L CB 1.277 43.393 42.059 0.094 0.000 1.247 187 L HN 0.497 nan 8.230 nan 0.000 0.421 188 Y N 4.039 124.379 120.300 0.066 0.000 2.345 188 Y HA 0.586 5.138 4.550 0.003 0.000 0.331 188 Y C -1.122 174.720 175.900 -0.096 0.000 0.959 188 Y CA -0.919 57.105 58.100 -0.127 0.000 1.204 188 Y CB 1.358 39.600 38.460 -0.364 0.000 1.135 188 Y HN 0.219 nan 8.280 nan 0.000 0.477 189 V N 6.145 125.893 119.914 -0.276 0.000 2.378 189 V HA 0.761 4.883 4.120 0.003 0.000 0.288 189 V C 0.247 176.166 176.094 -0.291 0.000 1.016 189 V CA -0.396 61.814 62.300 -0.150 0.000 0.840 189 V CB 1.199 32.961 31.823 -0.101 0.000 0.994 189 V HN 0.995 nan 8.190 nan 0.000 0.431 190 G N 2.932 111.642 108.800 -0.150 0.000 2.590 190 G HA2 0.750 4.712 3.960 0.003 0.000 0.310 190 G HA3 0.750 4.712 3.960 0.003 0.000 0.310 190 G C -0.503 174.451 174.900 0.090 0.000 1.347 190 G CA -0.179 44.858 45.100 -0.106 0.000 0.963 190 G HN 0.900 nan 8.290 nan 0.000 0.494 191 S N 0.156 115.942 115.700 0.144 0.000 2.720 191 S HA 0.593 5.065 4.470 0.003 0.000 0.287 191 S C -0.892 173.747 174.600 0.065 0.000 1.168 191 S CA -0.804 57.475 58.200 0.132 0.000 0.832 191 S CB 2.460 65.784 63.200 0.206 0.000 1.166 191 S HN 0.272 nan 8.310 nan 0.000 0.493 192 D N 0.526 120.963 120.400 0.062 0.000 2.559 192 D HA 0.404 5.046 4.640 0.003 0.000 0.234 192 D C 0.257 176.582 176.300 0.041 0.000 1.226 192 D CA -0.035 53.985 54.000 0.032 0.000 0.830 192 D CB 0.022 40.836 40.800 0.024 0.000 1.028 192 D HN 0.396 nan 8.370 nan 0.000 0.492 193 L N 0.028 121.297 121.223 0.076 0.000 2.642 193 L HA 0.272 4.614 4.340 0.003 0.000 0.229 193 L C 1.051 177.955 176.870 0.056 0.000 1.179 193 L CA -0.678 54.209 54.840 0.077 0.000 0.834 193 L CB 0.548 42.678 42.059 0.119 0.000 1.515 193 L HN -0.216 nan 8.230 nan 0.000 0.512 194 E N 0.109 120.343 120.200 0.057 0.000 2.277 194 E HA 0.229 4.581 4.350 0.003 0.000 0.274 194 E C 1.155 177.790 176.600 0.059 0.000 1.022 194 E CA -0.347 56.077 56.400 0.039 0.000 0.853 194 E CB 1.734 31.454 29.700 0.033 0.000 1.086 194 E HN 0.422 nan 8.360 nan 0.000 0.397 195 I N 1.280 121.867 120.570 0.029 0.000 2.141 195 I HA -0.391 3.781 4.170 0.003 0.000 0.243 195 I C 2.079 178.256 176.117 0.100 0.000 1.035 195 I CA 2.065 63.390 61.300 0.042 0.000 1.302 195 I CB -0.562 37.452 38.000 0.022 0.000 1.006 195 I HN 0.640 nan 8.210 nan 0.000 0.413 196 G N -0.299 108.546 108.800 0.074 0.000 2.433 196 G HA2 -0.234 3.728 3.960 0.003 0.000 0.216 196 G HA3 -0.234 3.728 3.960 0.003 0.000 0.216 196 G C 1.514 176.467 174.900 0.088 0.000 1.186 196 G CA 0.519 45.664 45.100 0.074 0.000 0.779 196 G HN 0.458 nan 8.290 nan 0.000 0.543 197 Q N -0.560 119.290 119.800 0.084 0.000 2.112 197 Q HA -0.204 4.138 4.340 0.003 0.000 0.206 197 Q C 2.216 178.279 176.000 0.104 0.000 0.987 197 Q CA 1.590 57.440 55.803 0.078 0.000 0.858 197 Q CB -0.300 28.479 28.738 0.068 0.000 0.905 197 Q HN 0.694 nan 8.270 nan 0.000 0.420 198 H N 1.033 120.123 119.070 0.033 0.000 2.254 198 H HA -0.122 4.436 4.556 0.004 0.000 0.294 198 H C 2.033 177.390 175.328 0.049 0.000 1.071 198 H CA 2.015 58.086 56.048 0.038 0.000 1.228 198 H CB 0.115 29.895 29.762 0.030 0.000 1.358 198 H HN 0.033 nan 8.280 nan 0.000 0.495 199 R N -0.267 120.329 120.500 0.160 0.000 2.178 199 R HA -0.184 4.158 4.340 0.003 0.000 0.257 199 R C 2.282 178.604 176.300 0.037 0.000 1.163 199 R CA 1.796 57.948 56.100 0.087 0.000 0.981 199 R CB -1.554 28.804 30.300 0.097 0.000 0.878 199 R HN 0.491 nan 8.270 nan 0.000 0.454 200 T N 1.915 116.493 114.554 0.040 0.000 2.595 200 T HA -0.118 4.234 4.350 0.003 0.000 0.264 200 T C 1.833 176.556 174.700 0.037 0.000 1.058 200 T CA 1.224 63.345 62.100 0.036 0.000 1.166 200 T CB -0.070 68.818 68.868 0.034 0.000 0.863 200 T HN 0.148 nan 8.240 nan 0.000 0.415 201 K N 0.898 121.313 120.400 0.024 0.000 2.044 201 K HA -0.069 4.253 4.320 0.003 0.000 0.210 201 K C 2.232 178.895 176.600 0.105 0.000 1.049 201 K CA 1.022 57.359 56.287 0.084 0.000 0.927 201 K CB -0.837 31.696 32.500 0.055 0.000 0.713 201 K HN 0.289 nan 8.250 nan 0.000 0.443 202 I N 1.916 122.466 120.570 -0.033 0.000 2.315 202 I HA -0.240 3.932 4.170 0.003 0.000 0.251 202 I C 2.043 178.169 176.117 0.015 0.000 1.125 202 I CA 1.434 62.705 61.300 -0.049 0.000 1.392 202 I CB -0.964 36.995 38.000 -0.070 0.000 1.065 202 I HN 0.187 nan 8.210 nan 0.000 0.424 203 E N 0.452 120.677 120.200 0.042 0.000 2.158 203 E HA -0.131 4.221 4.350 0.003 0.000 0.191 203 E C 2.089 178.742 176.600 0.089 0.000 0.982 203 E CA 0.565 56.996 56.400 0.052 0.000 0.823 203 E CB -0.019 29.708 29.700 0.045 0.000 0.766 203 E HN 0.548 nan 8.360 nan 0.000 0.468 204 E N 0.847 121.131 120.200 0.141 0.000 2.017 204 E HA -0.156 4.196 4.350 0.003 0.000 0.193 204 E C 2.080 178.855 176.600 0.291 0.000 0.997 204 E CA 0.581 57.115 56.400 0.223 0.000 0.804 204 E CB -0.121 29.756 29.700 0.296 0.000 0.757 204 E HN 0.072 nan 8.360 nan 0.000 0.448 205 L N 1.457 122.838 121.223 0.263 0.000 1.956 205 L HA -0.252 4.090 4.340 0.003 0.000 0.216 205 L C 2.451 179.317 176.870 -0.008 0.000 1.073 205 L CA 1.933 56.711 54.840 -0.104 0.000 0.762 205 L CB -0.736 41.034 42.059 -0.481 0.000 0.889 205 L HN 0.126 nan 8.230 nan 0.000 0.433 206 R N -0.900 119.597 120.500 -0.005 0.000 2.139 206 R HA -0.256 4.086 4.340 0.003 0.000 0.243 206 R C 2.233 178.557 176.300 0.040 0.000 1.145 206 R CA 1.935 58.037 56.100 0.004 0.000 0.976 206 R CB -0.006 30.296 30.300 0.002 0.000 0.866 206 R HN 0.433 nan 8.270 nan 0.000 0.449 207 Q N -0.815 119.037 119.800 0.087 0.000 2.123 207 Q HA -0.132 4.210 4.340 0.003 0.000 0.196 207 Q C 1.776 177.894 176.000 0.197 0.000 0.958 207 Q CA 1.679 57.545 55.803 0.104 0.000 0.841 207 Q CB -0.356 28.438 28.738 0.094 0.000 0.915 207 Q HN 0.422 nan 8.270 nan 0.000 0.455 208 H N 0.219 119.366 119.070 0.128 0.000 2.321 208 H HA -0.163 4.394 4.556 0.003 0.000 0.295 208 H C 1.652 177.144 175.328 0.273 0.000 1.102 208 H CA 2.164 58.340 56.048 0.214 0.000 1.266 208 H CB -0.427 29.484 29.762 0.248 0.000 1.363 208 H HN 0.285 nan 8.280 nan 0.000 0.492 209 L N -0.703 120.591 121.223 0.120 0.000 2.017 209 L HA -0.165 4.177 4.340 0.003 0.000 0.208 209 L C 2.669 179.644 176.870 0.175 0.000 1.073 209 L CA 1.099 55.968 54.840 0.048 0.000 0.745 209 L CB -0.570 41.484 42.059 -0.009 0.000 0.894 209 L HN 0.262 nan 8.230 nan 0.000 0.432 210 L N 0.033 121.333 121.223 0.129 0.000 2.129 210 L HA -0.228 4.114 4.340 0.003 0.000 0.212 210 L C 2.636 179.569 176.870 0.105 0.000 1.087 210 L CA 1.745 56.643 54.840 0.098 0.000 0.757 210 L CB -0.562 41.520 42.059 0.038 0.000 0.896 210 L HN 0.136 nan 8.230 nan 0.000 0.434 211 R N -2.170 118.403 120.500 0.122 0.000 2.189 211 R HA -0.140 4.202 4.340 0.003 0.000 0.218 211 R C 1.434 177.665 176.300 -0.114 0.000 1.074 211 R CA 1.435 57.528 56.100 -0.012 0.000 0.991 211 R CB -0.323 29.953 30.300 -0.039 0.000 0.883 211 R HN 0.468 nan 8.270 nan 0.000 0.457 212 W N -0.499 120.826 121.300 0.042 0.000 3.278 212 W HA 0.223 4.885 4.660 0.003 0.000 0.308 212 W C 1.149 177.691 176.519 0.037 0.000 1.253 212 W CA 0.541 57.899 57.345 0.021 0.000 1.759 212 W CB 0.783 30.218 29.460 -0.041 0.000 1.093 212 W HN 0.270 nan 8.180 nan 0.000 0.648 213 G N -0.231 108.707 108.800 0.231 0.000 2.194 213 G HA2 -0.255 3.707 3.960 0.003 0.000 0.236 213 G HA3 -0.255 3.707 3.960 0.003 0.000 0.236 213 G C 0.137 175.174 174.900 0.229 0.000 0.987 213 G CA -0.372 44.852 45.100 0.206 0.000 0.635 213 G HN 0.021 nan 8.290 nan 0.000 0.520 214 L N 1.898 123.252 121.223 0.219 0.000 2.448 214 L HA 0.305 4.647 4.340 0.003 0.000 0.278 214 L C 0.943 177.945 176.870 0.220 0.000 1.201 214 L CA -0.315 54.651 54.840 0.210 0.000 1.036 214 L CB -0.983 41.157 42.059 0.135 0.000 1.325 214 L HN 0.380 nan 8.230 nan 0.000 0.441 215 Y N 3.226 123.598 120.300 0.120 0.000 2.607 215 Y HA -0.024 4.528 4.550 0.003 0.000 0.348 215 Y C 0.338 176.294 175.900 0.093 0.000 1.261 215 Y CA 0.572 58.731 58.100 0.099 0.000 1.480 215 Y CB 0.755 39.272 38.460 0.094 0.000 1.358 215 Y HN 0.461 nan 8.280 nan 0.000 0.630 216 T N 7.367 121.894 114.554 -0.046 0.000 3.135 216 T HA 0.221 4.573 4.350 0.003 0.000 0.357 216 T C -2.752 172.017 174.700 0.115 0.000 1.112 216 T CA -1.104 61.067 62.100 0.119 0.000 1.290 216 T CB 0.676 69.561 68.868 0.028 0.000 1.018 216 T HN 0.470 nan 8.240 nan 0.000 0.527 217 P HA 0.104 nan 4.420 nan 0.000 0.269 217 P C -0.254 177.157 177.300 0.185 0.000 1.211 217 P CA -0.048 63.281 63.100 0.382 0.000 0.781 217 P CB 0.927 32.815 31.700 0.314 0.000 0.877 218 D N 1.045 121.533 120.400 0.147 0.000 2.504 218 D HA 0.019 4.661 4.640 0.003 0.000 0.243 218 D C 0.190 176.556 176.300 0.110 0.000 1.203 218 D CA 0.758 54.822 54.000 0.107 0.000 0.847 218 D CB -0.272 40.576 40.800 0.081 0.000 0.973 218 D HN 0.302 nan 8.370 nan 0.000 0.490 219 Q N 0.741 120.619 119.800 0.130 0.000 2.842 219 Q HA 0.194 4.536 4.340 0.003 0.000 0.323 219 Q C -0.798 175.313 176.000 0.186 0.000 1.111 219 Q CA -0.436 55.443 55.803 0.128 0.000 1.047 219 Q CB 0.496 29.300 28.738 0.109 0.000 1.280 219 Q HN 0.017 nan 8.270 nan 0.000 0.475 220 K N -1.776 118.753 120.400 0.215 0.000 2.553 220 K HA 0.349 4.671 4.320 0.003 0.000 0.250 220 K C -1.113 175.709 176.600 0.370 0.000 0.953 220 K CA -0.560 55.913 56.287 0.309 0.000 0.800 220 K CB 0.647 33.270 32.500 0.206 0.000 1.243 220 K HN 0.191 nan 8.250 nan 0.000 0.435 221 H N 2.074 121.275 119.070 0.219 0.000 3.034 221 H HA -0.010 4.548 4.556 0.003 0.000 0.324 221 H C -0.130 175.372 175.328 0.289 0.000 1.015 221 H CA 0.038 56.244 56.048 0.263 0.000 1.429 221 H CB 1.010 31.039 29.762 0.446 0.000 1.429 221 H HN 0.682 nan 8.280 nan 0.000 0.585 222 Q N 1.880 121.859 119.800 0.297 0.000 2.505 222 Q HA 0.038 4.380 4.340 0.003 0.000 0.184 222 Q C 0.483 176.584 176.000 0.168 0.000 0.878 222 Q CA -0.184 55.755 55.803 0.227 0.000 0.811 222 Q CB 0.337 29.159 28.738 0.140 0.000 1.118 222 Q HN 0.257 nan 8.270 nan 0.000 0.605 223 K N 2.033 122.468 120.400 0.058 0.000 2.778 223 K HA 0.165 4.487 4.320 0.003 0.000 0.238 223 K C -1.600 174.934 176.600 -0.110 0.000 1.233 223 K CA 0.126 56.408 56.287 -0.008 0.000 1.195 223 K CB -0.069 32.436 32.500 0.008 0.000 1.743 223 K HN 0.072 nan 8.250 nan 0.000 0.418 224 E N 0.890 120.916 120.200 -0.291 0.000 2.218 224 E HA 0.281 4.633 4.350 0.003 0.000 0.263 224 E C -2.212 174.015 176.600 -0.622 0.000 0.879 224 E CA -2.140 54.039 56.400 -0.368 0.000 0.762 224 E CB 1.690 31.215 29.700 -0.293 0.000 1.166 224 E HN 0.053 nan 8.360 nan 0.000 0.415 225 P HA -0.039 nan 4.420 nan 0.000 0.215 225 P C -1.998 175.324 177.300 0.038 0.000 1.157 225 P CA 0.863 63.889 63.100 -0.124 0.000 0.863 225 P CB -0.676 30.995 31.700 -0.048 0.000 0.787 226 P HA 0.074 nan 4.420 nan 0.000 0.268 226 P C -0.806 176.626 177.300 0.221 0.000 1.485 226 P CA 0.198 63.482 63.100 0.306 0.000 1.102 226 P CB -0.826 31.032 31.700 0.262 0.000 1.501 227 F N 2.857 123.014 119.950 0.344 0.000 2.411 227 F HA 0.248 4.777 4.527 0.003 0.000 0.355 227 F C 0.814 176.837 175.800 0.371 0.000 1.117 227 F CA -0.404 57.822 58.000 0.376 0.000 1.139 227 F CB 0.639 39.773 39.000 0.223 0.000 1.120 227 F HN 0.071 nan 8.300 nan 0.000 0.493 228 L N 4.311 125.972 121.223 0.730 0.000 2.295 228 L HA 0.188 4.530 4.340 0.003 0.000 0.288 228 L C -1.078 176.034 176.870 0.404 0.000 1.079 228 L CA -0.261 54.906 54.840 0.545 0.000 0.830 228 L CB 0.351 42.763 42.059 0.590 0.000 1.200 228 L HN 0.659 nan 8.230 nan 0.000 0.438 229 W N 6.438 127.848 121.300 0.182 0.000 2.900 229 W HA 0.389 5.051 4.660 0.003 0.000 0.336 229 W C -0.015 176.601 176.519 0.162 0.000 1.064 229 W CA -0.842 56.565 57.345 0.103 0.000 1.237 229 W CB 1.250 30.744 29.460 0.057 0.000 1.391 229 W HN 0.338 nan 8.180 nan 0.000 0.468 230 M N 5.101 124.326 119.600 -0.624 0.000 2.545 230 M HA -0.219 4.263 4.480 0.003 0.000 0.192 230 M C 1.076 177.226 176.300 -0.250 0.000 0.512 230 M CA 1.997 56.884 55.300 -0.689 0.000 0.508 230 M CB -2.355 29.440 32.600 -1.341 0.000 1.844 230 M HN 1.501 nan 8.290 nan 0.000 0.756 231 G N -1.457 107.261 108.800 -0.137 0.000 2.131 231 G HA2 -0.271 3.691 3.960 0.003 0.000 0.223 231 G HA3 -0.271 3.691 3.960 0.003 0.000 0.223 231 G C -0.323 174.447 174.900 -0.218 0.000 0.990 231 G CA 0.338 45.325 45.100 -0.189 0.000 0.671 231 G HN 0.597 nan 8.290 nan 0.000 0.521 232 Y N -0.598 119.785 120.300 0.139 0.000 2.665 232 Y HA 0.694 5.246 4.550 0.003 0.000 0.336 232 Y C 0.357 176.410 175.900 0.254 0.000 1.085 232 Y CA -1.221 57.009 58.100 0.218 0.000 1.096 232 Y CB 1.260 39.838 38.460 0.196 0.000 1.301 232 Y HN 0.037 nan 8.280 nan 0.000 0.493 233 E N 1.893 122.345 120.200 0.420 0.000 2.145 233 E HA 0.375 4.727 4.350 0.003 0.000 0.262 233 E C -1.491 175.226 176.600 0.195 0.000 0.883 233 E CA -0.396 56.149 56.400 0.242 0.000 0.748 233 E CB 1.424 31.165 29.700 0.068 0.000 1.140 233 E HN 0.381 nan 8.360 nan 0.000 0.417 234 L N 4.221 125.653 121.223 0.349 0.000 2.255 234 L HA 0.340 4.682 4.340 0.003 0.000 0.289 234 L C 0.036 177.214 176.870 0.514 0.000 1.046 234 L CA -0.253 54.864 54.840 0.461 0.000 0.816 234 L CB 0.195 42.538 42.059 0.472 0.000 1.197 234 L HN 0.487 nan 8.230 nan 0.000 0.427 235 H N 4.045 123.426 119.070 0.518 0.000 2.502 235 H HA 0.201 4.759 4.556 0.003 0.000 0.338 235 H C -1.361 174.247 175.328 0.467 0.000 1.155 235 H CA -1.946 54.334 56.048 0.388 0.000 1.237 235 H CB 1.718 31.637 29.762 0.261 0.000 1.534 235 H HN 0.386 nan 8.280 nan 0.000 0.523 236 P HA -0.274 nan 4.420 nan 0.000 0.218 236 P C 0.490 178.042 177.300 0.419 0.000 1.154 236 P CA 1.988 65.286 63.100 0.330 0.000 0.872 236 P CB 0.427 32.240 31.700 0.189 0.000 0.790 237 D N -2.787 117.863 120.400 0.417 0.000 2.473 237 D HA 0.146 4.788 4.640 0.003 0.000 0.230 237 D C 0.634 177.068 176.300 0.224 0.000 1.097 237 D CA 0.351 54.572 54.000 0.368 0.000 0.861 237 D CB 0.210 41.129 40.800 0.199 0.000 1.114 237 D HN 0.116 nan 8.370 nan 0.000 0.500 238 K N -0.398 120.099 120.400 0.162 0.000 2.439 238 K HA 0.600 4.922 4.320 0.003 0.000 0.260 238 K C -1.175 175.391 176.600 -0.055 0.000 1.032 238 K CA -0.796 55.397 56.287 -0.156 0.000 0.882 238 K CB 2.331 34.817 32.500 -0.023 0.000 1.420 238 K HN 0.147 nan 8.250 nan 0.000 0.455 239 W N -1.110 120.045 121.300 -0.241 0.000 3.042 239 W HA 0.774 5.437 4.660 0.004 0.000 0.342 239 W C -1.151 175.346 176.519 -0.036 0.000 1.240 239 W CA -0.797 56.470 57.345 -0.130 0.000 1.166 239 W CB 1.150 30.536 29.460 -0.124 0.000 1.469 239 W HN 0.593 nan 8.180 nan 0.000 0.579 240 T N -0.276 114.534 114.554 0.427 0.000 2.749 240 T HA 0.419 4.771 4.350 0.003 0.000 0.310 240 T C -0.823 174.189 174.700 0.519 0.000 1.496 240 T CA -0.218 62.059 62.100 0.295 0.000 1.006 240 T CB 0.892 69.756 68.868 -0.008 0.000 1.457 240 T HN 0.977 nan 8.240 nan 0.000 0.497 241 V N 1.462 121.578 119.914 0.337 0.000 2.963 241 V HA 0.452 4.574 4.120 0.003 0.000 0.306 241 V C 0.485 176.707 176.094 0.214 0.000 1.077 241 V CA -0.415 62.011 62.300 0.210 0.000 1.124 241 V CB -0.027 31.866 31.823 0.116 0.000 0.987 241 V HN 0.945 nan 8.190 nan 0.000 0.487 242 Q N 2.359 122.272 119.800 0.188 0.000 2.354 242 Q HA 0.327 4.669 4.340 0.003 0.000 0.244 242 Q C -2.282 173.813 176.000 0.158 0.000 0.969 242 Q CA -1.650 54.249 55.803 0.159 0.000 0.885 242 Q CB 0.137 28.941 28.738 0.110 0.000 1.241 242 Q HN 0.635 nan 8.270 nan 0.000 0.461 243 P HA -0.153 nan 4.420 nan 0.000 0.252 243 P C -1.000 176.366 177.300 0.109 0.000 1.136 243 P CA 0.592 63.759 63.100 0.112 0.000 0.778 243 P CB 0.029 31.776 31.700 0.078 0.000 0.722 244 I N 5.696 126.346 120.570 0.134 0.000 2.307 244 I HA 0.172 4.343 4.170 0.003 0.000 0.289 244 I C -0.800 175.357 176.117 0.066 0.000 1.021 244 I CA -0.503 60.873 61.300 0.126 0.000 1.224 244 I CB 0.931 39.045 38.000 0.189 0.000 1.376 244 I HN -0.036 nan 8.210 nan 0.000 0.470 245 V N 8.766 128.707 119.914 0.046 0.000 2.294 245 V HA 0.308 4.430 4.120 0.003 0.000 0.272 245 V C -0.099 176.015 176.094 0.033 0.000 1.027 245 V CA -0.714 61.605 62.300 0.031 0.000 0.823 245 V CB 1.033 32.869 31.823 0.021 0.000 1.030 245 V HN 0.490 nan 8.190 nan 0.000 0.457 246 L N 9.313 130.557 121.223 0.035 0.000 2.367 246 L HA 0.442 4.784 4.340 0.003 0.000 0.275 246 L C -1.459 175.466 176.870 0.091 0.000 1.129 246 L CA -1.253 53.621 54.840 0.058 0.000 0.839 246 L CB 0.723 42.807 42.059 0.040 0.000 1.133 246 L HN 0.458 nan 8.230 nan 0.000 0.453 247 P HA 0.066 nan 4.420 nan 0.000 0.268 247 P C -1.016 176.394 177.300 0.184 0.000 1.205 247 P CA -0.317 62.867 63.100 0.140 0.000 0.771 247 P CB 0.809 32.623 31.700 0.189 0.000 0.858 248 E N 2.678 122.888 120.200 0.018 0.000 2.145 248 E HA 0.385 4.737 4.350 0.003 0.000 0.262 248 E C -0.863 175.593 176.600 -0.241 0.000 0.883 248 E CA -0.652 55.734 56.400 -0.024 0.000 0.748 248 E CB 0.656 30.353 29.700 -0.004 0.000 1.140 248 E HN 0.421 nan 8.360 nan 0.000 0.417 249 K N 2.851 122.961 120.400 -0.483 0.000 2.562 249 K HA 0.298 4.620 4.320 0.003 0.000 0.267 249 K C -0.336 175.881 176.600 -0.638 0.000 0.938 249 K CA -0.762 55.130 56.287 -0.658 0.000 0.840 249 K CB 1.181 33.131 32.500 -0.917 0.000 1.390 249 K HN 0.266 nan 8.250 nan 0.000 0.428 250 D N 1.431 121.602 120.400 -0.382 0.000 2.081 250 D HA -0.166 4.476 4.640 0.003 0.000 0.194 250 D C 0.614 176.789 176.300 -0.209 0.000 0.986 250 D CA 1.480 55.361 54.000 -0.199 0.000 0.837 250 D CB -0.671 40.052 40.800 -0.129 0.000 0.985 250 D HN 0.568 nan 8.370 nan 0.000 0.448 251 S N -1.893 113.650 115.700 -0.262 0.000 2.608 251 S HA 0.582 5.054 4.470 0.003 0.000 0.291 251 S C -1.049 173.389 174.600 -0.269 0.000 1.146 251 S CA -1.025 57.109 58.200 -0.110 0.000 1.043 251 S CB 1.066 64.244 63.200 -0.037 0.000 1.037 251 S HN 0.375 nan 8.310 nan 0.000 0.520 252 W N 0.365 121.659 121.300 -0.010 0.000 2.864 252 W HA 0.601 5.263 4.660 0.003 0.000 0.343 252 W C 0.160 176.673 176.519 -0.011 0.000 1.109 252 W CA -0.683 56.655 57.345 -0.011 0.000 1.192 252 W CB 1.426 30.879 29.460 -0.011 0.000 1.426 252 W HN 0.884 nan 8.180 nan 0.000 0.529 253 T N -2.309 112.380 114.554 0.225 0.000 2.944 253 T HA 0.389 4.741 4.350 0.003 0.000 0.284 253 T C 0.736 175.510 174.700 0.122 0.000 1.010 253 T CA -0.685 61.491 62.100 0.126 0.000 1.025 253 T CB 1.397 70.308 68.868 0.072 0.000 1.079 253 T HN 0.249 nan 8.240 nan 0.000 0.516 254 V N 1.928 121.885 119.914 0.071 0.000 2.222 254 V HA -0.289 3.833 4.120 0.003 0.000 0.252 254 V C 2.997 179.121 176.094 0.050 0.000 1.060 254 V CA 2.589 64.917 62.300 0.047 0.000 1.027 254 V CB -1.029 30.810 31.823 0.028 0.000 0.644 254 V HN 1.076 nan 8.190 nan 0.000 0.448 255 N N -0.020 118.708 118.700 0.047 0.000 2.091 255 N HA -0.248 4.494 4.740 0.003 0.000 0.193 255 N C 1.529 177.082 175.510 0.071 0.000 1.021 255 N CA 2.188 55.264 53.050 0.043 0.000 0.862 255 N CB -0.341 38.166 38.487 0.032 0.000 1.018 255 N HN 0.552 nan 8.380 nan 0.000 0.429 256 D N 0.720 121.194 120.400 0.122 0.000 2.149 256 D HA -0.131 4.511 4.640 0.003 0.000 0.198 256 D C 2.033 178.442 176.300 0.181 0.000 0.990 256 D CA 0.572 54.702 54.000 0.215 0.000 0.839 256 D CB -0.137 40.896 40.800 0.389 0.000 0.948 256 D HN 0.354 nan 8.370 nan 0.000 0.460 257 I N 0.928 121.551 120.570 0.089 0.000 2.315 257 I HA -0.207 3.965 4.170 0.003 0.000 0.248 257 I C 2.621 178.720 176.117 -0.030 0.000 1.117 257 I CA 0.387 61.662 61.300 -0.041 0.000 1.404 257 I CB -1.433 36.530 38.000 -0.062 0.000 1.071 257 I HN 0.098 nan 8.210 nan 0.000 0.419 258 C N 1.494 120.796 119.300 0.004 0.000 2.440 258 C HA -0.182 4.280 4.460 0.003 0.000 0.282 258 C C 2.806 177.801 174.990 0.008 0.000 1.223 258 C CA 0.772 59.791 59.018 0.002 0.000 1.744 258 C CB -0.968 26.777 27.740 0.009 0.000 2.061 258 C HN 0.480 nan 8.230 nan 0.000 0.456 259 K N 0.350 120.764 120.400 0.024 0.000 2.163 259 K HA -0.273 4.049 4.320 0.003 0.000 0.210 259 K C 1.722 178.338 176.600 0.026 0.000 1.048 259 K CA 1.659 57.961 56.287 0.025 0.000 0.928 259 K CB -0.587 31.942 32.500 0.048 0.000 0.716 259 K HN 0.406 nan 8.250 nan 0.000 0.459 260 L N 0.970 122.207 121.223 0.023 0.000 1.948 260 L HA -0.174 4.168 4.340 0.003 0.000 0.212 260 L C 2.169 179.026 176.870 -0.021 0.000 1.074 260 L CA 1.524 56.357 54.840 -0.012 0.000 0.753 260 L CB -0.553 41.438 42.059 -0.113 0.000 0.888 260 L HN -0.087 nan 8.230 nan 0.000 0.432 261 V N 0.484 120.376 119.914 -0.036 0.000 2.392 261 V HA -0.256 3.866 4.120 0.003 0.000 0.249 261 V C 2.586 178.691 176.094 0.019 0.000 1.059 261 V CA 1.804 64.093 62.300 -0.019 0.000 1.051 261 V CB -1.734 30.073 31.823 -0.027 0.000 0.658 261 V HN 0.701 nan 8.190 nan 0.000 0.455 262 G N -0.645 108.167 108.800 0.021 0.000 2.422 262 G HA2 -0.275 3.687 3.960 0.003 0.000 0.218 262 G HA3 -0.275 3.687 3.960 0.003 0.000 0.218 262 G C 1.642 176.586 174.900 0.074 0.000 1.146 262 G CA 1.034 46.157 45.100 0.039 0.000 0.769 262 G HN 0.442 nan 8.290 nan 0.000 0.547 263 K N -0.250 120.183 120.400 0.056 0.000 1.991 263 K HA 0.126 4.448 4.320 0.003 0.000 0.207 263 K C 2.465 179.153 176.600 0.146 0.000 1.045 263 K CA 0.442 56.784 56.287 0.091 0.000 0.937 263 K CB -0.417 32.113 32.500 0.050 0.000 0.720 263 K HN 0.099 nan 8.250 nan 0.000 0.438 264 L N 1.645 122.912 121.223 0.073 0.000 2.081 264 L HA -0.208 4.134 4.340 0.003 0.000 0.212 264 L C 1.906 178.826 176.870 0.084 0.000 1.080 264 L CA 1.658 56.528 54.840 0.051 0.000 0.754 264 L CB -1.393 40.665 42.059 -0.002 0.000 0.893 264 L HN 0.345 nan 8.230 nan 0.000 0.433 265 N N -0.846 117.915 118.700 0.102 0.000 2.244 265 N HA -0.219 4.523 4.740 0.003 0.000 0.183 265 N C 1.688 177.298 175.510 0.166 0.000 1.016 265 N CA 0.777 53.894 53.050 0.112 0.000 0.866 265 N CB -0.171 38.376 38.487 0.101 0.000 0.980 265 N HN 0.540 nan 8.380 nan 0.000 0.430 266 W N 1.552 122.864 121.300 0.019 0.000 2.699 266 W HA 0.061 4.723 4.660 0.003 0.000 0.249 266 W C 1.103 177.660 176.519 0.064 0.000 1.280 266 W CA 0.963 58.319 57.345 0.018 0.000 1.345 266 W CB -0.018 29.427 29.460 -0.025 0.000 1.128 266 W HN -0.028 nan 8.180 nan 0.000 0.642 267 A N 0.075 122.923 122.820 0.047 0.000 2.147 267 A HA 0.003 4.325 4.320 0.003 0.000 0.211 267 A C 1.940 179.575 177.584 0.086 0.000 1.160 267 A CA 0.979 53.053 52.037 0.062 0.000 0.781 267 A CB -0.714 18.369 19.000 0.139 0.000 0.842 267 A HN 0.145 nan 8.150 nan 0.000 0.475 268 S N 0.270 115.992 115.700 0.036 0.000 2.500 268 S HA -0.180 4.292 4.470 0.003 0.000 0.239 268 S C 1.815 176.411 174.600 -0.007 0.000 0.989 268 S CA 1.048 59.261 58.200 0.022 0.000 0.951 268 S CB -0.265 62.941 63.200 0.010 0.000 0.759 268 S HN 0.680 nan 8.310 nan 0.000 0.523 269 Q N -0.206 119.572 119.800 -0.037 0.000 2.077 269 Q HA -0.121 4.221 4.340 0.003 0.000 0.206 269 Q C 1.851 177.909 176.000 0.097 0.000 0.989 269 Q CA 1.531 57.347 55.803 0.021 0.000 0.853 269 Q CB -0.070 28.606 28.738 -0.103 0.000 0.907 269 Q HN 0.526 nan 8.270 nan 0.000 0.418 270 I N -2.373 118.206 120.570 0.015 0.000 4.607 270 I HA 0.022 4.194 4.170 0.003 0.000 0.324 270 I C -0.565 175.453 176.117 -0.166 0.000 1.279 270 I CA -0.065 61.175 61.300 -0.101 0.000 1.286 270 I CB 0.803 38.646 38.000 -0.261 0.000 1.265 270 I HN -0.057 nan 8.210 nan 0.000 0.446 271 Y N 5.391 125.661 120.300 -0.051 0.000 2.640 271 Y HA 0.273 4.825 4.550 0.003 0.000 0.355 271 Y C -1.908 173.964 175.900 -0.046 0.000 1.088 271 Y CA -2.799 55.274 58.100 -0.044 0.000 1.443 271 Y CB -0.708 37.733 38.460 -0.032 0.000 1.224 271 Y HN 0.121 nan 8.280 nan 0.000 0.516 272 P HA -0.008 nan 4.420 nan 0.000 0.269 272 P C 0.909 178.236 177.300 0.045 0.000 1.217 272 P CA 0.948 64.068 63.100 0.034 0.000 0.783 272 P CB 0.956 32.666 31.700 0.018 0.000 0.898 273 G N 1.380 110.190 108.800 0.016 0.000 2.186 273 G HA2 -0.285 3.677 3.960 0.003 0.000 0.266 273 G HA3 -0.285 3.677 3.960 0.003 0.000 0.266 273 G C 0.382 175.284 174.900 0.003 0.000 0.982 273 G CA -0.012 45.095 45.100 0.011 0.000 0.670 273 G HN 0.548 nan 8.290 nan 0.000 0.533 274 I N 0.603 121.178 120.570 0.009 0.000 2.618 274 I HA 0.200 4.372 4.170 0.003 0.000 0.284 274 I C 0.646 176.756 176.117 -0.011 0.000 1.146 274 I CA 0.688 61.986 61.300 -0.005 0.000 1.425 274 I CB 0.626 38.628 38.000 0.004 0.000 1.383 274 I HN 0.057 nan 8.210 nan 0.000 0.562 275 K N 5.295 125.681 120.400 -0.024 0.000 2.378 275 K HA 0.435 4.757 4.320 0.003 0.000 0.252 275 K C -0.011 176.567 176.600 -0.038 0.000 0.931 275 K CA -0.586 55.684 56.287 -0.028 0.000 0.794 275 K CB 2.584 35.062 32.500 -0.037 0.000 1.181 275 K HN 0.471 nan 8.250 nan 0.000 0.425 276 V N -0.878 119.016 119.914 -0.034 0.000 3.252 276 V HA 0.207 4.329 4.120 0.003 0.000 0.320 276 V C 1.517 177.582 176.094 -0.048 0.000 1.459 276 V CA -0.270 62.003 62.300 -0.045 0.000 1.095 276 V CB 0.326 32.130 31.823 -0.032 0.000 0.997 276 V HN 0.639 nan 8.190 nan 0.000 0.469 277 R N 1.597 122.069 120.500 -0.046 0.000 2.171 277 R HA -0.189 4.153 4.340 0.003 0.000 0.232 277 R C 2.348 178.616 176.300 -0.054 0.000 1.116 277 R CA 2.842 58.913 56.100 -0.048 0.000 0.901 277 R CB -0.634 29.633 30.300 -0.054 0.000 0.850 277 R HN 0.540 nan 8.270 nan 0.000 0.431 278 Q N 0.219 119.983 119.800 -0.060 0.000 2.030 278 Q HA -0.172 4.170 4.340 0.003 0.000 0.204 278 Q C 2.402 178.358 176.000 -0.073 0.000 0.986 278 Q CA 1.860 57.625 55.803 -0.063 0.000 0.843 278 Q CB -0.663 28.036 28.738 -0.065 0.000 0.904 278 Q HN 0.440 nan 8.270 nan 0.000 0.420 279 L N 0.635 121.804 121.223 -0.090 0.000 2.089 279 L HA -0.259 4.083 4.340 0.003 0.000 0.213 279 L C 2.330 179.145 176.870 -0.092 0.000 1.079 279 L CA 1.328 56.099 54.840 -0.116 0.000 0.758 279 L CB -0.311 41.664 42.059 -0.139 0.000 0.891 279 L HN 0.149 nan 8.230 nan 0.000 0.433 280 S N -1.004 114.656 115.700 -0.067 0.000 2.428 280 S HA -0.133 4.339 4.470 0.003 0.000 0.230 280 S C 1.815 176.391 174.600 -0.041 0.000 1.014 280 S CA 0.803 58.974 58.200 -0.048 0.000 0.957 280 S CB -0.038 63.141 63.200 -0.034 0.000 0.784 280 S HN 0.364 nan 8.310 nan 0.000 0.499 281 K N 0.704 121.078 120.400 -0.044 0.000 2.209 281 K HA -0.010 4.312 4.320 0.003 0.000 0.204 281 K C 1.551 178.131 176.600 -0.034 0.000 1.048 281 K CA 0.718 56.983 56.287 -0.036 0.000 0.940 281 K CB -0.279 32.199 32.500 -0.037 0.000 0.729 281 K HN 0.204 nan 8.250 nan 0.000 0.451 282 L N 0.347 121.543 121.223 -0.044 0.000 2.127 282 L HA -0.181 4.161 4.340 0.003 0.000 0.211 282 L C 1.473 178.328 176.870 -0.025 0.000 1.089 282 L CA 1.533 56.350 54.840 -0.039 0.000 0.757 282 L CB -0.452 41.572 42.059 -0.059 0.000 0.899 282 L HN 0.101 nan 8.230 nan 0.000 0.434 283 L N -1.506 119.702 121.223 -0.025 0.000 2.688 283 L HA 0.170 4.512 4.340 0.003 0.000 0.234 283 L C 0.844 177.708 176.870 -0.010 0.000 1.192 283 L CA 0.111 54.943 54.840 -0.014 0.000 0.984 283 L CB -0.793 41.258 42.059 -0.013 0.000 1.232 283 L HN -0.026 nan 8.230 nan 0.000 0.465 284 R N 0.943 121.436 120.500 -0.012 0.000 2.594 284 R HA 0.506 4.848 4.340 0.003 0.000 0.272 284 R C 0.706 177.003 176.300 -0.005 0.000 1.074 284 R CA 0.382 56.476 56.100 -0.009 0.000 1.105 284 R CB 0.437 30.731 30.300 -0.011 0.000 1.008 284 R HN 0.327 nan 8.270 nan 0.000 0.472 285 G N 1.220 110.018 108.800 -0.002 0.000 2.801 285 G HA2 -0.276 3.686 3.960 0.003 0.000 0.686 285 G HA3 -0.276 3.686 3.960 0.003 0.000 0.686 285 G C -0.140 174.760 174.900 0.001 0.000 1.507 285 G CA -0.380 44.720 45.100 -0.000 0.000 0.980 285 G HN 0.782 nan 8.290 nan 0.000 0.589 286 T N 0.221 114.776 114.554 0.002 0.000 2.819 286 T HA 0.405 4.757 4.350 0.003 0.000 0.282 286 T C 0.372 175.074 174.700 0.003 0.000 1.013 286 T CA 0.812 62.913 62.100 0.002 0.000 1.159 286 T CB 0.967 69.837 68.868 0.003 0.000 1.007 286 T HN 0.801 nan 8.240 nan 0.000 0.514 287 K N 1.263 121.665 120.400 0.003 0.000 2.175 287 K HA 0.840 5.162 4.320 0.003 0.000 0.257 287 K C -0.952 175.650 176.600 0.005 0.000 1.026 287 K CA -0.936 55.353 56.287 0.004 0.000 0.866 287 K CB 2.036 34.539 32.500 0.006 0.000 1.474 287 K HN 0.803 nan 8.250 nan 0.000 0.442 288 A N 0.649 123.473 122.820 0.007 0.000 2.486 288 A HA 0.474 4.796 4.320 0.003 0.000 0.300 288 A C 0.817 178.407 177.584 0.009 0.000 1.048 288 A CA -0.610 51.430 52.037 0.005 0.000 0.696 288 A CB 0.720 19.722 19.000 0.003 0.000 1.278 288 A HN 0.586 nan 8.150 nan 0.000 0.405 289 L N 0.953 122.180 121.223 0.008 0.000 2.051 289 L HA -0.265 4.077 4.340 0.003 0.000 0.214 289 L C 2.887 179.767 176.870 0.017 0.000 1.076 289 L CA 2.430 57.277 54.840 0.012 0.000 0.758 289 L CB -0.747 41.316 42.059 0.007 0.000 0.890 289 L HN 0.990 nan 8.230 nan 0.000 0.433 290 T N -3.268 111.292 114.554 0.010 0.000 2.770 290 T HA -0.108 4.244 4.350 0.003 0.000 0.263 290 T C 0.760 175.470 174.700 0.016 0.000 1.039 290 T CA -0.009 62.097 62.100 0.010 0.000 1.142 290 T CB -0.550 68.319 68.868 0.002 0.000 0.868 290 T HN 0.293 nan 8.240 nan 0.000 0.435 291 E N 1.171 121.380 120.200 0.015 0.000 2.892 291 E HA 0.050 4.402 4.350 0.003 0.000 0.273 291 E C -0.824 175.794 176.600 0.031 0.000 0.921 291 E CA -0.083 56.328 56.400 0.018 0.000 0.968 291 E CB 0.380 30.089 29.700 0.016 0.000 0.941 291 E HN 0.179 nan 8.360 nan 0.000 0.492 292 V N 5.650 125.583 119.914 0.032 0.000 2.304 292 V HA 0.121 4.243 4.120 0.003 0.000 0.262 292 V C 0.117 176.245 176.094 0.056 0.000 1.061 292 V CA -0.395 61.935 62.300 0.049 0.000 0.872 292 V CB 0.156 32.002 31.823 0.038 0.000 1.077 292 V HN 0.463 nan 8.190 nan 0.000 0.480 293 I N 8.643 129.253 120.570 0.068 0.000 2.581 293 I HA 0.515 4.687 4.170 0.003 0.000 0.288 293 I C -2.052 174.112 176.117 0.078 0.000 1.047 293 I CA -1.836 59.497 61.300 0.055 0.000 1.374 293 I CB 1.548 39.568 38.000 0.034 0.000 1.423 293 I HN 0.395 nan 8.210 nan 0.000 0.549 294 P HA 0.209 nan 4.420 nan 0.000 0.297 294 P C -1.130 176.190 177.300 0.033 0.000 1.319 294 P CA -0.587 62.551 63.100 0.063 0.000 0.810 294 P CB 1.210 32.936 31.700 0.043 0.000 0.947 295 L N 3.980 125.228 121.223 0.042 0.000 2.565 295 L HA 0.102 4.444 4.340 0.003 0.000 0.275 295 L C 1.902 178.763 176.870 -0.016 0.000 1.137 295 L CA 0.764 55.588 54.840 -0.028 0.000 0.915 295 L CB -0.733 41.292 42.059 -0.057 0.000 1.232 295 L HN 0.516 nan 8.230 nan 0.000 0.473 296 T N -0.101 114.435 114.554 -0.030 0.000 2.652 296 T HA 0.033 4.385 4.350 0.003 0.000 0.345 296 T C 1.235 175.921 174.700 -0.024 0.000 1.051 296 T CA -0.266 61.820 62.100 -0.022 0.000 1.021 296 T CB 0.581 69.432 68.868 -0.028 0.000 1.141 296 T HN 0.569 nan 8.240 nan 0.000 0.518 297 E N 0.826 121.014 120.200 -0.021 0.000 1.997 297 E HA -0.153 4.199 4.350 0.003 0.000 0.201 297 E C 2.159 178.740 176.600 -0.031 0.000 1.011 297 E CA 1.800 58.188 56.400 -0.020 0.000 0.847 297 E CB -0.709 28.980 29.700 -0.019 0.000 0.787 297 E HN 0.742 nan 8.360 nan 0.000 0.472 298 E N 1.103 121.281 120.200 -0.036 0.000 2.072 298 E HA -0.258 4.094 4.350 0.003 0.000 0.218 298 E C 1.969 178.534 176.600 -0.057 0.000 1.051 298 E CA 1.770 58.143 56.400 -0.045 0.000 0.880 298 E CB -0.840 28.831 29.700 -0.048 0.000 0.783 298 E HN 0.367 nan 8.360 nan 0.000 0.473 299 A N 1.324 124.102 122.820 -0.071 0.000 1.894 299 A HA -0.356 3.966 4.320 0.003 0.000 0.220 299 A C 2.124 179.646 177.584 -0.104 0.000 1.237 299 A CA 2.279 54.254 52.037 -0.103 0.000 0.660 299 A CB -0.785 18.140 19.000 -0.125 0.000 0.835 299 A HN 0.210 nan 8.150 nan 0.000 0.461 300 E N -0.839 119.317 120.200 -0.074 0.000 2.097 300 E HA -0.216 4.136 4.350 0.003 0.000 0.196 300 E C 2.000 178.576 176.600 -0.040 0.000 1.000 300 E CA 1.543 57.914 56.400 -0.047 0.000 0.804 300 E CB -0.543 29.149 29.700 -0.012 0.000 0.740 300 E HN 0.556 nan 8.360 nan 0.000 0.454 301 L N 1.401 122.601 121.223 -0.039 0.000 2.005 301 L HA -0.126 4.216 4.340 0.003 0.000 0.207 301 L C 2.316 179.160 176.870 -0.043 0.000 1.072 301 L CA 2.036 56.856 54.840 -0.033 0.000 0.744 301 L CB -0.634 41.407 42.059 -0.031 0.000 0.895 301 L HN 0.080 nan 8.230 nan 0.000 0.433 302 E N -0.535 119.631 120.200 -0.057 0.000 2.021 302 E HA -0.272 4.080 4.350 0.003 0.000 0.200 302 E C 2.214 178.772 176.600 -0.070 0.000 1.015 302 E CA 1.735 58.097 56.400 -0.063 0.000 0.824 302 E CB -0.438 29.217 29.700 -0.074 0.000 0.762 302 E HN 0.438 nan 8.360 nan 0.000 0.454 303 L N 0.703 121.869 121.223 -0.095 0.000 2.137 303 L HA -0.234 4.108 4.340 0.003 0.000 0.213 303 L C 2.170 179.004 176.870 -0.061 0.000 1.085 303 L CA 2.254 57.031 54.840 -0.104 0.000 0.760 303 L CB -1.278 40.686 42.059 -0.158 0.000 0.893 303 L HN 0.276 nan 8.230 nan 0.000 0.434 304 A N 0.047 122.841 122.820 -0.044 0.000 1.832 304 A HA -0.206 4.116 4.320 0.003 0.000 0.214 304 A C 2.002 179.569 177.584 -0.028 0.000 1.204 304 A CA 1.391 53.413 52.037 -0.024 0.000 0.606 304 A CB -0.588 18.403 19.000 -0.015 0.000 0.849 304 A HN 0.578 nan 8.150 nan 0.000 0.445 305 E N -0.279 119.903 120.200 -0.030 0.000 2.118 305 E HA -0.228 4.124 4.350 0.003 0.000 0.195 305 E C 1.774 178.352 176.600 -0.036 0.000 0.992 305 E CA 1.357 57.740 56.400 -0.028 0.000 0.804 305 E CB -0.276 29.407 29.700 -0.028 0.000 0.741 305 E HN 0.609 nan 8.360 nan 0.000 0.458 306 N N 0.417 119.089 118.700 -0.047 0.000 2.396 306 N HA -0.076 4.666 4.740 0.003 0.000 0.180 306 N C 1.584 177.049 175.510 -0.076 0.000 1.028 306 N CA 0.579 53.593 53.050 -0.061 0.000 0.893 306 N CB 0.122 38.570 38.487 -0.066 0.000 0.967 306 N HN -0.005 nan 8.380 nan 0.000 0.440 307 R N 0.014 120.478 120.500 -0.059 0.000 2.161 307 R HA 0.110 4.452 4.340 0.003 0.000 0.213 307 R C 0.817 177.083 176.300 -0.056 0.000 1.055 307 R CA 0.698 56.764 56.100 -0.056 0.000 0.996 307 R CB 0.243 30.528 30.300 -0.026 0.000 0.901 307 R HN 0.118 nan 8.270 nan 0.000 0.456 308 E N 0.273 120.448 120.200 -0.041 0.000 2.482 308 E HA -0.055 4.297 4.350 0.003 0.000 0.196 308 E C 1.555 178.137 176.600 -0.030 0.000 1.047 308 E CA 0.563 56.946 56.400 -0.027 0.000 0.869 308 E CB 0.267 29.959 29.700 -0.014 0.000 0.836 308 E HN 0.478 nan 8.360 nan 0.000 0.520 309 I N -0.019 120.517 120.570 -0.056 0.000 2.585 309 I HA -0.108 4.064 4.170 0.003 0.000 0.254 309 I C 1.867 177.914 176.117 -0.117 0.000 1.129 309 I CA 0.445 61.718 61.300 -0.046 0.000 1.455 309 I CB -0.039 37.934 38.000 -0.046 0.000 1.111 309 I HN 0.001 nan 8.210 nan 0.000 0.433 310 L N 0.873 121.936 121.223 -0.267 0.000 2.622 310 L HA -0.046 4.296 4.340 0.003 0.000 0.233 310 L C 2.225 179.015 176.870 -0.134 0.000 1.156 310 L CA 0.258 54.830 54.840 -0.446 0.000 0.866 310 L CB -0.517 41.283 42.059 -0.433 0.000 0.980 310 L HN 0.190 nan 8.230 nan 0.000 0.448 311 K N 1.219 121.592 120.400 -0.046 0.000 1.967 311 K HA -0.038 4.284 4.320 0.003 0.000 0.212 311 K C 0.520 177.153 176.600 0.054 0.000 1.044 311 K CA 1.064 57.355 56.287 0.006 0.000 0.942 311 K CB -0.224 32.280 32.500 0.007 0.000 0.726 311 K HN 0.362 nan 8.250 nan 0.000 0.440 312 E N 3.501 123.746 120.200 0.075 0.000 2.003 312 E HA 0.109 4.461 4.350 0.003 0.000 0.279 312 E C -2.172 174.526 176.600 0.164 0.000 1.132 312 E CA -1.634 54.819 56.400 0.088 0.000 0.888 312 E CB 0.371 30.109 29.700 0.062 0.000 1.056 312 E HN 0.214 nan 8.360 nan 0.000 0.399 313 P HA -0.072 nan 4.420 nan 0.000 0.266 313 P C -0.155 177.122 177.300 -0.038 0.000 1.193 313 P CA 0.040 63.235 63.100 0.160 0.000 0.770 313 P CB 0.816 32.574 31.700 0.097 0.000 0.836 314 V N -0.224 119.534 119.914 -0.260 0.000 3.166 314 V HA 0.757 4.879 4.120 0.003 0.000 0.317 314 V C -0.213 175.715 176.094 -0.278 0.000 1.136 314 V CA -0.872 61.247 62.300 -0.302 0.000 1.035 314 V CB 1.532 33.104 31.823 -0.419 0.000 1.110 314 V HN 0.916 nan 8.190 nan 0.000 0.450 315 H N -0.934 117.881 119.070 -0.424 0.000 2.980 315 H HA 0.881 5.439 4.556 0.003 0.000 0.367 315 H C -0.390 174.462 175.328 -0.794 0.000 1.206 315 H CA -0.830 54.891 56.048 -0.545 0.000 1.126 315 H CB 2.267 31.837 29.762 -0.320 0.000 1.838 315 H HN 1.071 nan 8.280 nan 0.000 0.552 316 G N 0.500 108.497 108.800 -1.338 0.000 2.453 316 G HA2 0.456 4.418 3.960 0.003 0.000 0.323 316 G HA3 0.456 4.418 3.960 0.003 0.000 0.323 316 G C -1.275 172.958 174.900 -1.111 0.000 1.198 316 G CA -0.728 43.514 45.100 -1.431 0.000 0.959 316 G HN 0.545 nan 8.290 nan 0.000 0.482 317 V N 1.612 121.229 119.914 -0.495 0.000 2.547 317 V HA 0.623 4.745 4.120 0.003 0.000 0.299 317 V C -0.424 175.723 176.094 0.089 0.000 1.040 317 V CA -0.948 61.200 62.300 -0.253 0.000 0.913 317 V CB 0.823 32.543 31.823 -0.172 0.000 0.992 317 V HN 0.611 nan 8.190 nan 0.000 0.449 318 Y N 4.469 124.938 120.300 0.281 0.000 2.158 318 Y HA 0.217 4.769 4.550 0.003 0.000 0.365 318 Y C 0.028 176.100 175.900 0.287 0.000 1.301 318 Y CA 0.464 58.752 58.100 0.313 0.000 1.735 318 Y CB 0.070 38.661 38.460 0.219 0.000 1.509 318 Y HN 0.696 nan 8.280 nan 0.000 0.657 319 Y N 1.217 121.727 120.300 0.350 0.000 2.342 319 Y HA 0.344 4.895 4.550 0.003 0.000 0.334 319 Y C -0.972 175.012 175.900 0.140 0.000 1.067 319 Y CA -1.800 56.435 58.100 0.226 0.000 1.128 319 Y CB 1.063 39.717 38.460 0.324 0.000 1.200 319 Y HN 0.518 nan 8.280 nan 0.000 0.464 320 D N 8.113 128.177 120.400 -0.560 0.000 2.454 320 D HA 0.326 4.968 4.640 0.003 0.000 0.247 320 D C -2.423 173.410 176.300 -0.778 0.000 1.129 320 D CA -2.539 51.146 54.000 -0.524 0.000 0.877 320 D CB 1.871 42.551 40.800 -0.200 0.000 1.082 320 D HN 0.358 nan 8.370 nan 0.000 0.537 321 P HA 0.054 nan 4.420 nan 0.000 0.258 321 P C 0.306 177.487 177.300 -0.200 0.000 1.319 321 P CA 0.124 62.938 63.100 -0.478 0.000 0.785 321 P CB 0.261 31.835 31.700 -0.210 0.000 1.252 322 S N -0.453 115.131 115.700 -0.193 0.000 2.540 322 S HA 0.105 4.577 4.470 0.003 0.000 0.218 322 S C 0.513 175.065 174.600 -0.080 0.000 0.977 322 S CA -0.100 58.038 58.200 -0.103 0.000 0.918 322 S CB -0.106 63.043 63.200 -0.085 0.000 0.806 322 S HN 0.368 nan 8.310 nan 0.000 0.496 323 K N 1.666 122.009 120.400 -0.095 0.000 2.561 323 K HA 0.312 4.634 4.320 0.003 0.000 0.254 323 K C -2.089 174.474 176.600 -0.063 0.000 0.942 323 K CA -0.949 55.299 56.287 -0.065 0.000 0.818 323 K CB 0.904 33.371 32.500 -0.054 0.000 1.306 323 K HN -0.024 nan 8.250 nan 0.000 0.435 324 D N 1.790 122.156 120.400 -0.056 0.000 2.406 324 D HA 0.093 4.735 4.640 0.003 0.000 0.234 324 D C -0.141 176.086 176.300 -0.121 0.000 1.196 324 D CA -0.209 53.746 54.000 -0.076 0.000 0.881 324 D CB 0.370 41.123 40.800 -0.078 0.000 1.205 324 D HN 0.251 nan 8.370 nan 0.000 0.453 325 L N -0.061 121.040 121.223 -0.203 0.000 2.416 325 L HA 0.503 4.845 4.340 0.003 0.000 0.262 325 L C -0.133 176.514 176.870 -0.373 0.000 1.093 325 L CA -0.604 54.040 54.840 -0.326 0.000 0.801 325 L CB 0.654 42.389 42.059 -0.540 0.000 1.191 325 L HN 0.424 nan 8.230 nan 0.000 0.459 326 I N 0.732 121.011 120.570 -0.486 0.000 2.533 326 I HA 0.680 4.852 4.170 0.003 0.000 0.290 326 I C -0.592 175.059 176.117 -0.777 0.000 1.056 326 I CA -0.347 60.592 61.300 -0.602 0.000 1.057 326 I CB 2.027 39.688 38.000 -0.564 0.000 1.240 326 I HN 0.571 nan 8.210 nan 0.000 0.423 327 A N 4.904 127.356 122.820 -0.612 0.000 2.330 327 A HA 0.788 5.110 4.320 0.003 0.000 0.313 327 A C -0.774 176.734 177.584 -0.128 0.000 1.124 327 A CA -0.501 51.305 52.037 -0.385 0.000 0.774 327 A CB 1.098 19.882 19.000 -0.359 0.000 1.198 327 A HN 0.695 nan 8.150 nan 0.000 0.465 328 E N 2.311 122.495 120.200 -0.027 0.000 2.199 328 E HA 0.707 5.059 4.350 0.003 0.000 0.269 328 E C -1.337 175.382 176.600 0.199 0.000 0.899 328 E CA -0.458 56.008 56.400 0.110 0.000 0.772 328 E CB 1.337 31.130 29.700 0.155 0.000 1.155 328 E HN 0.654 nan 8.360 nan 0.000 0.408 329 I N 2.519 123.206 120.570 0.194 0.000 2.785 329 I HA 0.353 4.525 4.170 0.003 0.000 0.302 329 I C -0.821 175.453 176.117 0.261 0.000 1.069 329 I CA -0.847 60.604 61.300 0.252 0.000 1.045 329 I CB 2.196 40.305 38.000 0.182 0.000 1.236 329 I HN 0.489 nan 8.210 nan 0.000 0.429 330 Q N 2.604 122.592 119.800 0.314 0.000 2.456 330 Q HA 0.382 4.724 4.340 0.003 0.000 0.284 330 Q C -1.054 175.077 176.000 0.218 0.000 1.061 330 Q CA -0.980 54.968 55.803 0.242 0.000 0.799 330 Q CB 2.393 31.211 28.738 0.134 0.000 1.445 330 Q HN 0.327 nan 8.270 nan 0.000 0.411 331 K N 1.948 122.332 120.400 -0.027 0.000 2.262 331 K HA 0.070 4.392 4.320 0.003 0.000 0.288 331 K C 0.363 176.766 176.600 -0.328 0.000 1.090 331 K CA -0.032 55.946 56.287 -0.516 0.000 0.918 331 K CB 0.507 32.630 32.500 -0.628 0.000 1.139 331 K HN 0.552 nan 8.250 nan 0.000 0.462 332 Q N 1.668 121.290 119.800 -0.296 0.000 1.967 332 Q HA -0.046 4.296 4.340 0.003 0.000 0.202 332 Q C 0.852 176.738 176.000 -0.189 0.000 0.985 332 Q CA 1.578 57.279 55.803 -0.170 0.000 0.839 332 Q CB 0.012 28.683 28.738 -0.111 0.000 0.906 332 Q HN 0.836 nan 8.270 nan 0.000 0.423 333 G N -0.939 107.709 108.800 -0.254 0.000 2.721 333 G HA2 0.322 4.284 3.960 0.003 0.000 0.296 333 G HA3 0.322 4.284 3.960 0.003 0.000 0.296 333 G C -1.352 173.395 174.900 -0.255 0.000 1.383 333 G CA -0.732 44.248 45.100 -0.200 0.000 0.788 333 G HN -0.089 nan 8.290 nan 0.000 0.500 334 Q N 0.344 120.035 119.800 -0.181 0.000 2.239 334 Q HA 0.332 4.674 4.340 0.003 0.000 0.286 334 Q C 1.304 177.206 176.000 -0.162 0.000 1.102 334 Q CA 1.373 57.076 55.803 -0.167 0.000 0.936 334 Q CB 0.528 29.194 28.738 -0.121 0.000 1.127 334 Q HN 1.733 nan 8.270 nan 0.000 0.380 335 G N 3.077 111.770 108.800 -0.179 0.000 2.454 335 G HA2 -0.288 3.674 3.960 0.003 0.000 0.225 335 G HA3 -0.288 3.674 3.960 0.003 0.000 0.225 335 G C 0.125 174.934 174.900 -0.151 0.000 1.138 335 G CA -0.024 45.018 45.100 -0.096 0.000 0.667 335 G HN 0.549 nan 8.290 nan 0.000 0.512 336 Q N -0.322 119.328 119.800 -0.250 0.000 2.327 336 Q HA 0.514 4.856 4.340 0.003 0.000 0.254 336 Q C -0.861 174.920 176.000 -0.365 0.000 0.952 336 Q CA 0.065 55.753 55.803 -0.192 0.000 0.884 336 Q CB 0.799 29.459 28.738 -0.130 0.000 1.224 336 Q HN 0.487 nan 8.270 nan 0.000 0.422 337 W N 0.389 121.687 121.300 -0.002 0.000 3.138 337 W HA 0.386 5.048 4.660 0.003 0.000 0.331 337 W C -0.710 175.869 176.519 0.100 0.000 1.166 337 W CA -0.573 56.815 57.345 0.072 0.000 1.212 337 W CB 1.681 31.227 29.460 0.144 0.000 1.399 337 W HN 0.500 nan 8.180 nan 0.000 0.514 338 T N -0.312 114.432 114.554 0.315 0.000 2.907 338 T HA 0.834 5.186 4.350 0.003 0.000 0.292 338 T C -1.160 173.682 174.700 0.237 0.000 1.043 338 T CA -0.825 61.374 62.100 0.166 0.000 1.003 338 T CB 1.954 70.859 68.868 0.061 0.000 1.084 338 T HN 0.504 nan 8.240 nan 0.000 0.483 339 Y N -0.734 119.656 120.300 0.148 0.000 2.644 339 Y HA 0.810 5.362 4.550 0.003 0.000 0.338 339 Y C -1.389 174.569 175.900 0.097 0.000 1.119 339 Y CA -1.371 56.802 58.100 0.122 0.000 1.060 339 Y CB 1.625 40.153 38.460 0.114 0.000 1.294 339 Y HN 0.775 nan 8.280 nan 0.000 0.472 340 Q N 1.955 121.954 119.800 0.332 0.000 2.320 340 Q HA 0.496 4.838 4.340 0.003 0.000 0.272 340 Q C -1.936 174.147 176.000 0.139 0.000 1.023 340 Q CA -0.639 55.298 55.803 0.225 0.000 0.855 340 Q CB 2.516 31.340 28.738 0.144 0.000 1.367 340 Q HN 0.938 nan 8.270 nan 0.000 0.406 341 I N 3.464 124.092 120.570 0.097 0.000 2.377 341 I HA 0.578 4.750 4.170 0.003 0.000 0.293 341 I C -0.656 175.391 176.117 -0.117 0.000 0.987 341 I CA -1.005 60.201 61.300 -0.156 0.000 1.185 341 I CB 0.891 38.822 38.000 -0.116 0.000 1.341 341 I HN 0.720 nan 8.210 nan 0.000 0.455 342 Y N 2.604 122.833 120.300 -0.119 0.000 2.677 342 Y HA 0.520 5.072 4.550 0.003 0.000 0.334 342 Y C -0.043 175.776 175.900 -0.133 0.000 1.154 342 Y CA -0.904 57.127 58.100 -0.116 0.000 1.070 342 Y CB 1.278 39.679 38.460 -0.098 0.000 1.294 342 Y HN 0.400 nan 8.280 nan 0.000 0.475 343 Q N -0.380 119.548 119.800 0.213 0.000 2.477 343 Q HA 0.194 4.536 4.340 0.003 0.000 0.252 343 Q C -0.635 175.448 176.000 0.137 0.000 0.869 343 Q CA 0.197 56.068 55.803 0.114 0.000 0.969 343 Q CB 0.931 29.686 28.738 0.029 0.000 1.144 343 Q HN 0.619 nan 8.270 nan 0.000 0.577 344 E N 0.281 120.530 120.200 0.082 0.000 2.195 344 E HA 0.195 4.547 4.350 0.003 0.000 0.271 344 E C -2.048 174.440 176.600 -0.188 0.000 0.923 344 E CA -2.359 54.034 56.400 -0.012 0.000 0.790 344 E CB 1.596 31.299 29.700 0.004 0.000 1.155 344 E HN -0.197 nan 8.360 nan 0.000 0.402 345 P HA -0.256 nan 4.420 nan 0.000 0.209 345 P C 1.084 178.129 177.300 -0.426 0.000 1.080 345 P CA 1.503 64.309 63.100 -0.490 0.000 0.971 345 P CB -0.119 31.456 31.700 -0.207 0.000 0.768 346 F N 0.688 120.471 119.950 -0.278 0.000 2.146 346 F HA -0.053 4.476 4.527 0.003 0.000 0.298 346 F C 0.680 176.379 175.800 -0.168 0.000 1.096 346 F CA 1.086 58.972 58.000 -0.190 0.000 1.275 346 F CB -0.744 38.189 39.000 -0.112 0.000 1.008 346 F HN -0.276 nan 8.300 nan 0.000 0.480 347 K N 3.137 123.374 120.400 -0.272 0.000 2.079 347 K HA -0.032 4.290 4.320 0.003 0.000 0.255 347 K C -0.637 175.777 176.600 -0.310 0.000 1.114 347 K CA -0.200 55.834 56.287 -0.422 0.000 1.056 347 K CB -0.770 31.654 32.500 -0.127 0.000 1.176 347 K HN 0.239 nan 8.250 nan 0.000 0.353 348 N N 2.630 121.087 118.700 -0.405 0.000 2.483 348 N HA -0.032 4.710 4.740 0.003 0.000 0.264 348 N C 0.958 176.402 175.510 -0.111 0.000 1.197 348 N CA 0.088 53.048 53.050 -0.150 0.000 0.927 348 N CB 0.918 39.301 38.487 -0.174 0.000 1.065 348 N HN 0.440 nan 8.380 nan 0.000 0.461 349 L N 1.682 122.933 121.223 0.047 0.000 2.162 349 L HA 0.093 4.435 4.340 0.003 0.000 0.205 349 L C 0.697 177.732 176.870 0.275 0.000 1.086 349 L CA 0.932 55.859 54.840 0.145 0.000 0.778 349 L CB 0.168 42.305 42.059 0.130 0.000 0.928 349 L HN 0.575 nan 8.230 nan 0.000 0.446 350 K N -1.134 119.396 120.400 0.217 0.000 2.639 350 K HA 0.205 4.527 4.320 0.003 0.000 0.279 350 K C -1.103 175.603 176.600 0.177 0.000 0.976 350 K CA -0.335 56.112 56.287 0.266 0.000 0.861 350 K CB 1.363 34.044 32.500 0.301 0.000 1.436 350 K HN -0.017 nan 8.250 nan 0.000 0.400 351 T N -0.803 113.814 114.554 0.103 0.000 2.883 351 T HA 0.955 5.307 4.350 0.003 0.000 0.284 351 T C 0.146 174.712 174.700 -0.223 0.000 1.041 351 T CA -0.207 61.866 62.100 -0.045 0.000 1.007 351 T CB 1.946 70.768 68.868 -0.077 0.000 1.220 351 T HN 0.855 nan 8.240 nan 0.000 0.552 352 G N -0.107 108.263 108.800 -0.717 0.000 2.428 352 G HA2 0.628 4.590 3.960 0.003 0.000 0.304 352 G HA3 0.628 4.590 3.960 0.003 0.000 0.304 352 G C -2.090 172.308 174.900 -0.838 0.000 1.303 352 G CA -0.892 43.721 45.100 -0.812 0.000 0.825 352 G HN 1.032 nan 8.290 nan 0.000 0.484 353 K N -1.840 118.376 120.400 -0.307 0.000 2.555 353 K HA 0.708 5.030 4.320 0.003 0.000 0.279 353 K C -2.220 174.582 176.600 0.336 0.000 0.986 353 K CA -1.136 55.173 56.287 0.037 0.000 0.880 353 K CB 2.686 35.208 32.500 0.036 0.000 1.474 353 K HN 0.827 nan 8.250 nan 0.000 0.433 354 Y N 0.508 120.957 120.300 0.249 0.000 2.315 354 Y HA 0.575 5.127 4.550 0.003 0.000 0.324 354 Y C -0.888 175.165 175.900 0.255 0.000 1.062 354 Y CA -0.468 57.764 58.100 0.221 0.000 1.159 354 Y CB 1.760 40.320 38.460 0.167 0.000 1.145 354 Y HN 0.857 nan 8.280 nan 0.000 0.442 355 A N 5.291 127.972 122.820 -0.232 0.000 2.127 355 A HA 0.237 4.559 4.320 0.003 0.000 0.204 355 A C 0.915 178.248 177.584 -0.418 0.000 1.243 355 A CA -0.340 51.536 52.037 -0.268 0.000 0.887 355 A CB -0.038 18.910 19.000 -0.087 0.000 0.933 355 A HN 0.664 nan 8.150 nan 0.000 0.479 356 R N 0.995 121.257 120.500 -0.398 0.000 2.584 356 R HA -0.071 4.271 4.340 0.003 0.000 0.315 356 R C -0.359 175.808 176.300 -0.222 0.000 0.863 356 R CA 0.478 56.475 56.100 -0.171 0.000 1.139 356 R CB -0.052 30.331 30.300 0.139 0.000 0.880 356 R HN 0.329 nan 8.270 nan 0.000 0.413 357 M N 6.151 125.698 119.600 -0.088 0.000 2.061 357 M HA 0.164 4.646 4.480 0.003 0.000 0.346 357 M C -0.698 175.611 176.300 0.015 0.000 1.112 357 M CA -0.374 54.905 55.300 -0.036 0.000 1.021 357 M CB 0.931 33.513 32.600 -0.030 0.000 1.530 357 M HN 0.565 nan 8.290 nan 0.000 0.437 358 R N 3.685 124.217 120.500 0.052 0.000 2.265 358 R HA 0.639 4.981 4.340 0.003 0.000 0.328 358 R C -0.234 176.093 176.300 0.046 0.000 0.969 358 R CA 0.390 56.527 56.100 0.062 0.000 0.832 358 R CB 0.628 30.987 30.300 0.099 0.000 1.139 358 R HN 0.939 nan 8.270 nan 0.000 0.457 359 G N 1.686 110.499 108.800 0.021 0.000 2.479 359 G HA2 -0.015 3.947 3.960 0.003 0.000 0.686 359 G HA3 -0.015 3.947 3.960 0.003 0.000 0.686 359 G C -0.155 174.704 174.900 -0.068 0.000 1.295 359 G CA -0.312 44.783 45.100 -0.007 0.000 0.922 359 G HN 0.703 nan 8.290 nan 0.000 0.582 360 A N -0.501 122.202 122.820 -0.195 0.000 1.862 360 A HA 0.463 4.785 4.320 0.003 0.000 0.211 360 A C 0.919 178.320 177.584 -0.304 0.000 1.220 360 A CA 1.773 53.598 52.037 -0.353 0.000 0.616 360 A CB -0.209 18.366 19.000 -0.707 0.000 0.878 360 A HN 1.224 nan 8.150 nan 0.000 0.453 361 H N -0.065 119.050 119.070 0.075 0.000 2.589 361 H HA 0.558 5.116 4.556 0.003 0.000 0.335 361 H C -0.287 175.086 175.328 0.074 0.000 1.019 361 H CA 0.173 56.260 56.048 0.065 0.000 1.213 361 H CB 0.985 30.788 29.762 0.069 0.000 1.472 361 H HN 0.449 nan 8.280 nan 0.000 0.508 362 T N 0.571 115.211 114.554 0.143 0.000 2.572 362 T HA 0.467 4.819 4.350 0.003 0.000 0.274 362 T C -0.211 174.524 174.700 0.057 0.000 0.949 362 T CA -0.811 61.342 62.100 0.089 0.000 1.126 362 T CB 1.819 70.723 68.868 0.061 0.000 1.478 362 T HN 0.673 nan 8.240 nan 0.000 0.492 363 N N -1.283 117.420 118.700 0.005 0.000 3.418 363 N HA 0.391 5.133 4.740 0.003 0.000 0.316 363 N C -0.255 175.279 175.510 0.041 0.000 1.601 363 N CA -0.658 52.399 53.050 0.011 0.000 0.805 363 N CB 0.018 38.465 38.487 -0.067 0.000 1.873 363 N HN 0.470 nan 8.380 nan 0.000 0.615 364 D N -0.458 119.999 120.400 0.095 0.000 2.162 364 D HA -0.000 4.642 4.640 0.003 0.000 0.205 364 D C 1.714 178.051 176.300 0.062 0.000 0.964 364 D CA 0.939 55.073 54.000 0.223 0.000 0.847 364 D CB 0.027 41.018 40.800 0.318 0.000 0.988 364 D HN 0.251 nan 8.370 nan 0.000 0.480 365 V N 1.912 121.721 119.914 -0.174 0.000 2.231 365 V HA -0.305 3.817 4.120 0.003 0.000 0.248 365 V C 2.407 178.330 176.094 -0.284 0.000 1.054 365 V CA 1.828 63.929 62.300 -0.332 0.000 1.015 365 V CB -0.499 30.824 31.823 -0.834 0.000 0.638 365 V HN 0.135 nan 8.190 nan 0.000 0.444 366 K N -0.530 119.670 120.400 -0.334 0.000 2.063 366 K HA -0.235 4.087 4.320 0.003 0.000 0.208 366 K C 2.314 178.858 176.600 -0.093 0.000 1.048 366 K CA 1.752 57.948 56.287 -0.152 0.000 0.928 366 K CB -0.240 32.183 32.500 -0.129 0.000 0.713 366 K HN 0.562 nan 8.250 nan 0.000 0.442 367 Q N 0.349 120.110 119.800 -0.066 0.000 2.123 367 Q HA -0.083 4.259 4.340 0.003 0.000 0.199 367 Q C 2.145 177.917 176.000 -0.380 0.000 0.966 367 Q CA 0.700 56.483 55.803 -0.034 0.000 0.845 367 Q CB -0.059 28.796 28.738 0.196 0.000 0.907 367 Q HN 0.302 nan 8.270 nan 0.000 0.439 368 L N 0.759 121.644 121.223 -0.563 0.000 2.046 368 L HA -0.179 4.163 4.340 0.003 0.000 0.208 368 L C 1.929 178.408 176.870 -0.653 0.000 1.077 368 L CA 1.844 56.129 54.840 -0.925 0.000 0.747 368 L CB -0.862 40.825 42.059 -0.619 0.000 0.896 368 L HN 0.240 nan 8.230 nan 0.000 0.432 369 T N 0.185 114.490 114.554 -0.415 0.000 2.759 369 T HA -0.197 4.155 4.350 0.003 0.000 0.269 369 T C 1.658 176.138 174.700 -0.366 0.000 1.042 369 T CA 1.685 63.578 62.100 -0.346 0.000 1.140 369 T CB -0.070 68.768 68.868 -0.052 0.000 0.864 369 T HN 0.474 nan 8.240 nan 0.000 0.455 370 E N 1.052 121.069 120.200 -0.305 0.000 2.038 370 E HA -0.116 4.236 4.350 0.003 0.000 0.195 370 E C 2.616 178.840 176.600 -0.627 0.000 1.000 370 E CA 1.103 57.297 56.400 -0.344 0.000 0.803 370 E CB -0.280 29.339 29.700 -0.136 0.000 0.750 370 E HN 0.474 nan 8.360 nan 0.000 0.448 371 A N 1.191 123.578 122.820 -0.722 0.000 1.892 371 A HA -0.196 4.126 4.320 0.003 0.000 0.218 371 A C 2.566 179.778 177.584 -0.620 0.000 1.188 371 A CA 1.523 53.126 52.037 -0.724 0.000 0.631 371 A CB -0.951 17.767 19.000 -0.469 0.000 0.822 371 A HN 0.134 nan 8.150 nan 0.000 0.447 372 V N -0.115 119.381 119.914 -0.696 0.000 2.250 372 V HA -0.394 3.728 4.120 0.003 0.000 0.250 372 V C 2.706 178.439 176.094 -0.601 0.000 1.060 372 V CA 2.573 64.329 62.300 -0.906 0.000 1.030 372 V CB -0.899 30.282 31.823 -1.070 0.000 0.643 372 V HN 0.694 nan 8.190 nan 0.000 0.445 373 Q N -0.870 118.656 119.800 -0.456 0.000 2.167 373 Q HA -0.196 4.146 4.340 0.003 0.000 0.202 373 Q C 2.446 178.300 176.000 -0.243 0.000 0.970 373 Q CA 1.163 56.798 55.803 -0.279 0.000 0.855 373 Q CB -0.220 28.390 28.738 -0.214 0.000 0.911 373 Q HN 0.401 nan 8.270 nan 0.000 0.438 374 K N 1.305 121.496 120.400 -0.348 0.000 2.025 374 K HA -0.115 4.207 4.320 0.003 0.000 0.207 374 K C 1.812 178.281 176.600 -0.219 0.000 1.049 374 K CA 1.232 57.339 56.287 -0.300 0.000 0.933 374 K CB -0.212 32.008 32.500 -0.467 0.000 0.714 374 K HN 0.222 nan 8.250 nan 0.000 0.438 375 I N 0.722 121.117 120.570 -0.291 0.000 2.252 375 I HA -0.242 3.930 4.170 0.003 0.000 0.245 375 I C 2.154 178.242 176.117 -0.047 0.000 1.102 375 I CA 1.223 62.370 61.300 -0.255 0.000 1.385 375 I CB -0.488 37.278 38.000 -0.391 0.000 1.064 375 I HN 0.143 nan 8.210 nan 0.000 0.414 376 T N 0.392 114.962 114.554 0.027 0.000 2.597 376 T HA -0.247 4.105 4.350 0.003 0.000 0.267 376 T C 1.895 176.615 174.700 0.033 0.000 1.053 376 T CA 2.406 64.562 62.100 0.092 0.000 1.165 376 T CB -0.607 68.303 68.868 0.070 0.000 0.863 376 T HN 0.370 nan 8.240 nan 0.000 0.427 377 T N 1.457 116.005 114.554 -0.009 0.000 2.570 377 T HA -0.208 4.144 4.350 0.003 0.000 0.266 377 T C 1.914 176.608 174.700 -0.009 0.000 1.071 377 T CA 1.901 63.996 62.100 -0.008 0.000 1.172 377 T CB -0.576 68.276 68.868 -0.027 0.000 0.864 377 T HN 0.637 nan 8.240 nan 0.000 0.421 378 E N 0.525 120.711 120.200 -0.022 0.000 2.187 378 E HA -0.196 4.156 4.350 0.003 0.000 0.199 378 E C 2.178 178.749 176.600 -0.048 0.000 1.004 378 E CA 1.548 57.929 56.400 -0.031 0.000 0.813 378 E CB -0.144 29.553 29.700 -0.006 0.000 0.736 378 E HN 0.391 nan 8.360 nan 0.000 0.468 379 S N 0.202 115.938 115.700 0.060 0.000 2.371 379 S HA -0.067 4.405 4.470 0.003 0.000 0.224 379 S C 1.912 176.607 174.600 0.158 0.000 1.029 379 S CA 1.049 59.401 58.200 0.253 0.000 0.978 379 S CB -0.160 63.202 63.200 0.269 0.000 0.833 379 S HN 0.317 nan 8.310 nan 0.000 0.466 380 I N 1.374 121.986 120.570 0.069 0.000 2.361 380 I HA -0.115 4.057 4.170 0.003 0.000 0.251 380 I C 1.967 178.068 176.117 -0.026 0.000 1.133 380 I CA 0.762 62.086 61.300 0.041 0.000 1.413 380 I CB -0.376 37.644 38.000 0.032 0.000 1.073 380 I HN 0.143 nan 8.210 nan 0.000 0.424 381 V N 0.848 120.718 119.914 -0.073 0.000 2.548 381 V HA -0.206 3.916 4.120 0.003 0.000 0.249 381 V C 2.118 178.083 176.094 -0.214 0.000 1.055 381 V CA 1.629 63.864 62.300 -0.109 0.000 1.065 381 V CB -0.241 31.527 31.823 -0.091 0.000 0.681 381 V HN 0.358 nan 8.190 nan 0.000 0.462 382 I N -2.055 118.264 120.570 -0.418 0.000 2.628 382 I HA -0.034 4.138 4.170 0.003 0.000 0.255 382 I C 2.033 177.688 176.117 -0.769 0.000 1.119 382 I CA 1.034 61.867 61.300 -0.778 0.000 1.448 382 I CB -0.042 36.999 38.000 -1.597 0.000 1.133 382 I HN 0.367 nan 8.210 nan 0.000 0.438 383 W N 0.210 121.376 121.300 -0.222 0.000 2.940 383 W HA 0.358 5.020 4.660 0.003 0.000 0.297 383 W C 1.543 177.976 176.519 -0.144 0.000 1.149 383 W CA 0.755 57.917 57.345 -0.305 0.000 1.564 383 W CB -0.022 29.140 29.460 -0.497 0.000 1.010 383 W HN 0.311 nan 8.180 nan 0.000 0.578 384 G N 1.743 110.600 108.800 0.094 0.000 2.176 384 G HA2 -0.282 3.680 3.960 0.003 0.000 0.253 384 G HA3 -0.282 3.680 3.960 0.003 0.000 0.253 384 G C 0.244 175.194 174.900 0.083 0.000 0.979 384 G CA 0.788 45.931 45.100 0.071 0.000 0.641 384 G HN 0.345 nan 8.290 nan 0.000 0.530 385 K N -1.013 119.451 120.400 0.106 0.000 2.409 385 K HA 0.778 5.100 4.320 0.003 0.000 0.252 385 K C -0.776 175.851 176.600 0.045 0.000 1.036 385 K CA -0.448 55.878 56.287 0.065 0.000 0.871 385 K CB 1.571 34.101 32.500 0.050 0.000 1.374 385 K HN 0.328 nan 8.250 nan 0.000 0.459 386 T N 1.472 116.030 114.554 0.007 0.000 2.794 386 T HA 0.438 4.790 4.350 0.003 0.000 0.280 386 T C -2.292 172.311 174.700 -0.161 0.000 0.987 386 T CA -1.786 60.295 62.100 -0.032 0.000 0.993 386 T CB 0.903 69.793 68.868 0.036 0.000 0.939 386 T HN 0.506 nan 8.240 nan 0.000 0.449 387 P HA 0.392 nan 4.420 nan 0.000 0.279 387 P C -0.859 176.029 177.300 -0.687 0.000 1.276 387 P CA -0.745 62.046 63.100 -0.515 0.000 0.801 387 P CB 0.963 32.282 31.700 -0.635 0.000 1.127 388 K N 0.217 120.291 120.400 -0.544 0.000 2.174 388 K HA 0.426 4.748 4.320 0.003 0.000 0.275 388 K C -0.484 175.777 176.600 -0.566 0.000 1.015 388 K CA -0.178 55.870 56.287 -0.399 0.000 0.933 388 K CB 0.322 32.700 32.500 -0.204 0.000 1.025 388 K HN 0.303 nan 8.250 nan 0.000 0.463 389 F N 1.537 121.444 119.950 -0.072 0.000 2.469 389 F HA 0.320 4.849 4.527 0.003 0.000 0.332 389 F C 0.300 176.114 175.800 0.024 0.000 1.103 389 F CA -0.753 57.203 58.000 -0.074 0.000 0.979 389 F CB 1.513 40.433 39.000 -0.133 0.000 1.137 389 F HN 0.139 nan 8.300 nan 0.000 0.463 390 K N 5.185 125.700 120.400 0.191 0.000 2.347 390 K HA 0.541 4.863 4.320 0.003 0.000 0.262 390 K C -1.257 175.442 176.600 0.166 0.000 1.052 390 K CA -0.299 56.087 56.287 0.166 0.000 0.946 390 K CB 1.008 33.571 32.500 0.105 0.000 1.220 390 K HN 0.520 nan 8.250 nan 0.000 0.450 391 L N 4.588 125.933 121.223 0.205 0.000 2.322 391 L HA 0.405 4.747 4.340 0.003 0.000 0.281 391 L C -1.887 175.107 176.870 0.207 0.000 1.014 391 L CA -2.247 52.645 54.840 0.087 0.000 0.815 391 L CB 1.708 43.627 42.059 -0.233 0.000 1.247 391 L HN 0.376 nan 8.230 nan 0.000 0.421 392 P HA 0.105 nan 4.420 nan 0.000 0.232 392 P C -0.578 176.922 177.300 0.333 0.000 1.738 392 P CA 0.545 63.818 63.100 0.287 0.000 0.948 392 P CB 0.092 31.919 31.700 0.213 0.000 1.943 393 I N -0.392 120.409 120.570 0.384 0.000 2.607 393 I HA 0.238 4.410 4.170 0.003 0.000 0.290 393 I C -0.708 175.479 176.117 0.116 0.000 1.129 393 I CA -0.986 60.414 61.300 0.165 0.000 1.042 393 I CB 2.500 40.487 38.000 -0.022 0.000 1.242 393 I HN -0.256 nan 8.210 nan 0.000 0.421 394 Q N 5.893 125.597 119.800 -0.160 0.000 2.263 394 Q HA 0.050 4.392 4.340 0.003 0.000 0.289 394 Q C 0.756 176.824 176.000 0.115 0.000 1.061 394 Q CA 0.191 55.803 55.803 -0.317 0.000 0.927 394 Q CB 0.855 29.428 28.738 -0.274 0.000 1.154 394 Q HN 0.539 nan 8.270 nan 0.000 0.378 395 K N 2.445 122.934 120.400 0.148 0.000 2.218 395 K HA -0.206 4.116 4.320 0.003 0.000 0.205 395 K C 1.341 178.125 176.600 0.307 0.000 1.046 395 K CA 1.166 57.648 56.287 0.324 0.000 0.933 395 K CB 0.357 32.887 32.500 0.050 0.000 0.728 395 K HN 0.463 nan 8.250 nan 0.000 0.454 396 E N -0.217 120.070 120.200 0.145 0.000 2.112 396 E HA -0.042 4.310 4.350 0.003 0.000 0.190 396 E C 1.744 178.431 176.600 0.145 0.000 0.979 396 E CA 1.123 57.596 56.400 0.122 0.000 0.814 396 E CB -0.157 29.565 29.700 0.037 0.000 0.762 396 E HN 0.161 nan 8.360 nan 0.000 0.460 397 T N 0.775 115.402 114.554 0.122 0.000 2.580 397 T HA -0.220 4.132 4.350 0.003 0.000 0.265 397 T C 1.423 176.262 174.700 0.232 0.000 1.063 397 T CA 1.571 63.737 62.100 0.110 0.000 1.170 397 T CB -0.718 68.184 68.868 0.057 0.000 0.863 397 T HN 0.445 nan 8.240 nan 0.000 0.418 398 W N 2.199 123.611 121.300 0.187 0.000 2.318 398 W HA -0.186 4.476 4.660 0.003 0.000 0.313 398 W C 2.196 179.009 176.519 0.490 0.000 1.221 398 W CA 1.831 59.372 57.345 0.327 0.000 1.266 398 W CB -0.386 29.279 29.460 0.341 0.000 1.150 398 W HN 0.446 nan 8.180 nan 0.000 0.496 399 E N -0.329 120.145 120.200 0.457 0.000 2.058 399 E HA -0.221 4.131 4.350 0.003 0.000 0.194 399 E C 2.058 178.555 176.600 -0.172 0.000 0.997 399 E CA 2.551 59.116 56.400 0.275 0.000 0.801 399 E CB -0.312 29.572 29.700 0.306 0.000 0.746 399 E HN 0.090 nan 8.360 nan 0.000 0.450 400 T N 1.224 115.752 114.554 -0.042 0.000 2.635 400 T HA -0.243 4.109 4.350 0.003 0.000 0.267 400 T C 1.248 175.853 174.700 -0.159 0.000 1.040 400 T CA 1.518 63.559 62.100 -0.100 0.000 1.156 400 T CB -0.763 68.102 68.868 -0.005 0.000 0.863 400 T HN 0.462 nan 8.240 nan 0.000 0.430 401 W N 1.930 123.059 121.300 -0.285 0.000 2.277 401 W HA -0.224 4.438 4.660 0.003 0.000 0.330 401 W C 2.459 178.747 176.519 -0.386 0.000 1.263 401 W CA 1.773 58.910 57.345 -0.348 0.000 1.211 401 W CB -0.611 28.605 29.460 -0.407 0.000 1.167 401 W HN 0.523 nan 8.180 nan 0.000 0.459 402 W N 2.379 123.161 121.300 -0.863 0.000 2.387 402 W HA -0.161 4.501 4.660 0.003 0.000 0.272 402 W C 1.598 177.840 176.519 -0.462 0.000 1.224 402 W CA 1.997 58.851 57.345 -0.819 0.000 1.210 402 W CB -1.609 27.439 29.460 -0.688 0.000 1.125 402 W HN 0.017 nan 8.180 nan 0.000 0.572 403 T N -2.637 111.246 114.554 -1.119 0.000 3.107 403 T HA 0.105 4.457 4.350 0.003 0.000 0.249 403 T C 1.227 175.602 174.700 -0.541 0.000 1.096 403 T CA 0.505 61.983 62.100 -1.036 0.000 1.012 403 T CB 0.122 68.348 68.868 -1.070 0.000 0.977 403 T HN 0.021 nan 8.240 nan 0.000 0.527 404 E N -0.416 119.501 120.200 -0.472 0.000 2.536 404 E HA 0.196 4.548 4.350 0.003 0.000 0.220 404 E C -0.583 175.850 176.600 -0.278 0.000 0.876 404 E CA -0.265 55.961 56.400 -0.291 0.000 1.190 404 E CB 0.352 29.939 29.700 -0.190 0.000 1.191 404 E HN 0.516 nan 8.360 nan 0.000 0.557 405 Y N 1.512 121.338 120.300 -0.790 0.000 2.346 405 Y HA 0.004 4.556 4.550 0.003 0.000 0.330 405 Y C 0.937 176.488 175.900 -0.582 0.000 1.178 405 Y CA -0.916 56.570 58.100 -1.024 0.000 1.331 405 Y CB 0.336 37.698 38.460 -1.830 0.000 1.253 405 Y HN 0.017 nan 8.280 nan 0.000 0.529 406 W N 2.190 123.095 121.300 -0.658 0.000 2.800 406 W HA 0.155 4.817 4.660 0.003 0.000 0.249 406 W C -0.148 176.059 176.519 -0.520 0.000 1.294 406 W CA -0.167 56.878 57.345 -0.499 0.000 1.402 406 W CB -0.355 28.883 29.460 -0.371 0.000 1.126 406 W HN 0.290 nan 8.180 nan 0.000 0.652 407 Q N 1.225 120.357 119.800 -1.114 0.000 2.221 407 Q HA 0.498 4.840 4.340 0.003 0.000 0.242 407 Q C 0.093 175.929 176.000 -0.273 0.000 0.940 407 Q CA -0.252 55.215 55.803 -0.561 0.000 0.896 407 Q CB 1.488 29.853 28.738 -0.623 0.000 1.226 407 Q HN 0.108 nan 8.270 nan 0.000 0.463 408 A N 1.110 123.878 122.820 -0.086 0.000 2.425 408 A HA 0.477 4.799 4.320 0.003 0.000 0.242 408 A C 0.204 177.836 177.584 0.080 0.000 1.077 408 A CA 0.309 52.354 52.037 0.014 0.000 0.781 408 A CB 0.651 19.670 19.000 0.031 0.000 1.020 408 A HN 0.654 nan 8.150 nan 0.000 0.494 409 T N -0.381 114.269 114.554 0.160 0.000 2.827 409 T HA 0.515 4.867 4.350 0.003 0.000 0.328 409 T C -2.132 172.814 174.700 0.410 0.000 1.598 409 T CA -0.163 62.096 62.100 0.264 0.000 1.043 409 T CB 0.709 69.727 68.868 0.250 0.000 1.447 409 T HN 1.578 nan 8.240 nan 0.000 0.491 410 W N 4.509 125.954 121.300 0.242 0.000 3.319 410 W HA 0.627 5.289 4.660 0.003 0.000 0.300 410 W C -2.657 173.924 176.519 0.104 0.000 1.244 410 W CA -0.832 56.642 57.345 0.215 0.000 1.193 410 W CB 0.836 30.312 29.460 0.027 0.000 1.359 410 W HN 0.608 nan 8.180 nan 0.000 0.568 411 I N 4.916 124.869 120.570 -1.029 0.000 2.545 411 I HA 0.378 4.550 4.170 0.003 0.000 0.292 411 I C -1.916 173.148 176.117 -1.756 0.000 1.040 411 I CA -2.511 58.010 61.300 -1.297 0.000 1.068 411 I CB 1.401 38.587 38.000 -1.358 0.000 1.251 411 I HN 0.185 nan 8.210 nan 0.000 0.424 412 P HA 0.031 nan 4.420 nan 0.000 0.300 412 P C -0.113 177.130 177.300 -0.095 0.000 1.294 412 P CA -0.393 62.281 63.100 -0.709 0.000 0.757 412 P CB 0.407 32.002 31.700 -0.175 0.000 1.377 413 E N 0.789 121.036 120.200 0.078 0.000 2.415 413 E HA 0.030 4.382 4.350 0.003 0.000 0.260 413 E C -0.947 175.742 176.600 0.149 0.000 1.016 413 E CA 0.059 56.500 56.400 0.068 0.000 0.924 413 E CB 0.068 29.791 29.700 0.038 0.000 0.961 413 E HN 0.332 nan 8.360 nan 0.000 0.459 414 W N 3.125 124.380 121.300 -0.074 0.000 3.167 414 W HA 0.548 5.210 4.660 0.003 0.000 0.324 414 W C -1.364 175.139 176.519 -0.026 0.000 1.230 414 W CA -0.927 56.388 57.345 -0.051 0.000 1.184 414 W CB 0.575 29.957 29.460 -0.131 0.000 1.414 414 W HN 0.270 nan 8.180 nan 0.000 0.551 415 E N 1.461 121.776 120.200 0.192 0.000 2.312 415 E HA 0.479 4.831 4.350 0.003 0.000 0.267 415 E C -1.271 175.524 176.600 0.324 0.000 0.894 415 E CA -0.953 55.467 56.400 0.032 0.000 0.773 415 E CB 2.398 32.102 29.700 0.007 0.000 1.241 415 E HN 0.276 nan 8.360 nan 0.000 0.432 416 F N 2.399 122.415 119.950 0.111 0.000 2.429 416 F HA 0.502 5.031 4.527 0.003 0.000 0.348 416 F C -0.743 175.147 175.800 0.150 0.000 1.109 416 F CA -0.740 57.400 58.000 0.234 0.000 1.232 416 F CB 0.714 39.821 39.000 0.178 0.000 1.157 416 F HN 0.162 nan 8.300 nan 0.000 0.564 417 V N 7.215 126.622 119.914 -0.846 0.000 2.525 417 V HA 0.316 4.438 4.120 0.003 0.000 0.299 417 V C -0.664 174.801 176.094 -1.048 0.000 1.034 417 V CA -0.796 61.027 62.300 -0.794 0.000 0.863 417 V CB 1.459 33.156 31.823 -0.209 0.000 0.999 417 V HN 0.852 nan 8.190 nan 0.000 0.423 418 N N 4.348 122.513 118.700 -0.892 0.000 3.243 418 N HA 0.078 4.820 4.740 0.003 0.000 0.310 418 N C -0.070 175.412 175.510 -0.047 0.000 1.313 418 N CA 0.245 53.145 53.050 -0.248 0.000 1.204 418 N CB 0.206 38.688 38.487 -0.008 0.000 1.483 418 N HN 0.753 nan 8.380 nan 0.000 0.553 419 T N 1.498 116.039 114.554 -0.022 0.000 3.145 419 T HA 0.384 4.736 4.350 0.003 0.000 0.362 419 T C -2.617 172.120 174.700 0.062 0.000 1.340 419 T CA -1.932 60.181 62.100 0.021 0.000 1.069 419 T CB 0.368 69.246 68.868 0.016 0.000 1.129 419 T HN 0.134 nan 8.240 nan 0.000 0.585 420 P HA 0.097 nan 4.420 nan 0.000 0.264 420 P C -1.988 175.338 177.300 0.045 0.000 1.179 420 P CA -0.725 62.414 63.100 0.065 0.000 0.763 420 P CB 0.018 31.752 31.700 0.056 0.000 0.806 421 P HA 0.171 nan 4.420 nan 0.000 0.273 421 P C -0.970 176.376 177.300 0.076 0.000 1.250 421 P CA 0.203 63.331 63.100 0.048 0.000 0.793 421 P CB 0.755 32.467 31.700 0.021 0.000 1.011 422 L N -0.123 121.146 121.223 0.078 0.000 2.381 422 L HA 0.384 4.726 4.340 0.003 0.000 0.268 422 L C -0.044 176.859 176.870 0.054 0.000 0.997 422 L CA -1.448 53.453 54.840 0.100 0.000 0.818 422 L CB 2.222 44.346 42.059 0.109 0.000 1.310 422 L HN 0.074 nan 8.230 nan 0.000 0.416 423 V N 2.989 122.956 119.914 0.089 0.000 2.614 423 V HA 0.377 4.499 4.120 0.003 0.000 0.291 423 V C 0.025 176.078 176.094 -0.068 0.000 1.049 423 V CA -0.168 62.171 62.300 0.065 0.000 1.038 423 V CB 1.111 33.022 31.823 0.148 0.000 0.980 423 V HN 0.883 nan 8.190 nan 0.000 0.481 424 K N 4.016 124.304 120.400 -0.187 0.000 2.587 424 K HA 0.535 4.857 4.320 0.003 0.000 0.276 424 K C -1.744 174.608 176.600 -0.414 0.000 0.956 424 K CA -1.030 55.071 56.287 -0.310 0.000 0.857 424 K CB 1.340 33.583 32.500 -0.428 0.000 1.431 424 K HN 0.374 nan 8.250 nan 0.000 0.420 425 L N 2.294 123.348 121.223 -0.281 0.000 2.410 425 L HA 0.184 4.526 4.340 0.003 0.000 0.273 425 L C 0.193 176.951 176.870 -0.188 0.000 1.152 425 L CA -0.513 54.214 54.840 -0.187 0.000 0.855 425 L CB 0.146 42.118 42.059 -0.144 0.000 1.129 425 L HN 0.698 nan 8.230 nan 0.000 0.463 426 W N 3.267 124.607 121.300 0.067 0.000 3.077 426 W HA 0.039 4.701 4.660 0.003 0.000 0.245 426 W C -0.077 176.683 176.519 0.402 0.000 1.316 426 W CA -0.126 57.355 57.345 0.226 0.000 1.537 426 W CB -0.419 29.186 29.460 0.242 0.000 1.131 426 W HN 0.507 nan 8.180 nan 0.000 0.695 427 Y N -2.549 117.849 120.300 0.163 0.000 2.841 427 Y HA 0.472 5.024 4.550 0.003 0.000 0.373 427 Y C -1.342 174.617 175.900 0.098 0.000 1.170 427 Y CA -2.579 55.591 58.100 0.116 0.000 1.196 427 Y CB 0.222 38.759 38.460 0.129 0.000 1.433 427 Y HN -0.193 nan 8.280 nan 0.000 0.479 428 Q N 1.658 121.508 119.800 0.083 0.000 2.359 428 Q HA 0.685 5.027 4.340 0.003 0.000 0.274 428 Q C -1.996 174.068 176.000 0.106 0.000 1.074 428 Q CA -0.684 55.116 55.803 -0.005 0.000 0.810 428 Q CB 2.191 30.938 28.738 0.014 0.000 1.342 428 Q HN 0.852 nan 8.270 nan 0.000 0.427 429 L N 2.892 124.167 121.223 0.086 0.000 2.349 429 L HA 0.352 4.694 4.340 0.003 0.000 0.275 429 L C 0.488 177.431 176.870 0.122 0.000 1.115 429 L CA -0.729 54.185 54.840 0.124 0.000 0.820 429 L CB 0.722 42.832 42.059 0.084 0.000 1.135 429 L HN 0.610 nan 8.230 nan 0.000 0.445 430 E N 2.432 122.743 120.200 0.185 0.000 2.415 430 E HA -0.007 4.345 4.350 0.003 0.000 0.262 430 E C 0.603 177.372 176.600 0.281 0.000 1.038 430 E CA 0.111 56.649 56.400 0.231 0.000 0.921 430 E CB 0.971 30.842 29.700 0.284 0.000 0.950 430 E HN 0.457 nan 8.360 nan 0.000 0.438 431 K N 1.272 121.800 120.400 0.214 0.000 2.116 431 K HA -0.047 4.275 4.320 0.003 0.000 0.203 431 K C 0.533 177.341 176.600 0.348 0.000 1.052 431 K CA 0.808 57.213 56.287 0.197 0.000 0.952 431 K CB 0.207 32.771 32.500 0.107 0.000 0.729 431 K HN 0.262 nan 8.250 nan 0.000 0.446 432 E N 0.337 120.704 120.200 0.280 0.000 2.277 432 E HA 0.236 4.588 4.350 0.003 0.000 0.266 432 E C -2.694 173.677 176.600 -0.381 0.000 0.901 432 E CA -2.834 53.632 56.400 0.109 0.000 0.782 432 E CB 1.510 31.221 29.700 0.020 0.000 1.228 432 E HN -0.163 nan 8.360 nan 0.000 0.424 433 P HA 0.003 nan 4.420 nan 0.000 0.266 433 P C -0.576 176.465 177.300 -0.431 0.000 1.193 433 P CA 0.080 62.508 63.100 -1.121 0.000 0.770 433 P CB 0.475 31.744 31.700 -0.719 0.000 0.836 434 I N 2.544 122.945 120.570 -0.281 0.000 2.325 434 I HA 0.072 4.244 4.170 0.003 0.000 0.291 434 I C 0.552 176.614 176.117 -0.092 0.000 1.019 434 I CA -0.542 60.688 61.300 -0.117 0.000 1.302 434 I CB 0.795 38.771 38.000 -0.039 0.000 1.401 434 I HN 0.090 nan 8.210 nan 0.000 0.485 435 V N 5.451 125.323 119.914 -0.070 0.000 2.843 435 V HA 0.291 4.413 4.120 0.003 0.000 0.305 435 V C 1.295 177.366 176.094 -0.039 0.000 1.065 435 V CA -0.112 62.156 62.300 -0.054 0.000 1.116 435 V CB 0.265 32.063 31.823 -0.041 0.000 0.968 435 V HN 1.105 nan 8.190 nan 0.000 0.487 436 G N 2.723 111.500 108.800 -0.038 0.000 2.372 436 G HA2 0.161 4.123 3.960 0.003 0.000 0.297 436 G HA3 0.161 4.123 3.960 0.003 0.000 0.297 436 G C 0.009 174.893 174.900 -0.026 0.000 1.005 436 G CA 0.345 45.426 45.100 -0.032 0.000 1.173 436 G HN 1.808 nan 8.290 nan 0.000 0.511 437 A N 0.156 122.958 122.820 -0.030 0.000 2.520 437 A HA 0.756 5.078 4.320 0.003 0.000 0.298 437 A C 0.040 177.610 177.584 -0.024 0.000 1.051 437 A CA -0.617 51.415 52.037 -0.009 0.000 0.690 437 A CB 1.106 20.112 19.000 0.010 0.000 1.281 437 A HN 0.414 nan 8.150 nan 0.000 0.402 438 E N 1.164 121.358 120.200 -0.009 0.000 2.465 438 E HA 0.153 4.505 4.350 0.003 0.000 0.260 438 E C -0.469 176.097 176.600 -0.056 0.000 0.980 438 E CA 0.658 56.989 56.400 -0.115 0.000 0.927 438 E CB 0.416 30.016 29.700 -0.167 0.000 0.934 438 E HN 0.503 nan 8.360 nan 0.000 0.459 439 T N 4.691 119.114 114.554 -0.220 0.000 2.910 439 T HA 0.241 4.593 4.350 0.003 0.000 0.323 439 T C -0.400 174.102 174.700 -0.329 0.000 1.091 439 T CA -0.463 61.533 62.100 -0.173 0.000 0.960 439 T CB -0.290 68.424 68.868 -0.258 0.000 1.024 439 T HN 0.168 nan 8.240 nan 0.000 0.509 440 F N 2.683 122.520 119.950 -0.189 0.000 2.445 440 F HA 0.321 4.850 4.527 0.003 0.000 0.359 440 F C 0.473 176.283 175.800 0.018 0.000 1.101 440 F CA -1.049 56.862 58.000 -0.149 0.000 1.177 440 F CB 0.298 39.205 39.000 -0.155 0.000 1.110 440 F HN 0.512 nan 8.300 nan 0.000 0.522 441 Y N 3.379 123.789 120.300 0.183 0.000 2.341 441 Y HA 0.529 5.081 4.550 0.003 0.000 0.340 441 Y C 0.065 176.066 175.900 0.168 0.000 0.997 441 Y CA -1.148 57.027 58.100 0.125 0.000 1.149 441 Y CB 1.480 39.975 38.460 0.058 0.000 1.171 441 Y HN 0.406 nan 8.280 nan 0.000 0.494 442 V N 0.504 120.594 119.914 0.293 0.000 2.735 442 V HA 0.798 4.920 4.120 0.003 0.000 0.310 442 V C -1.446 174.729 176.094 0.134 0.000 1.061 442 V CA -0.296 62.143 62.300 0.232 0.000 0.913 442 V CB 2.133 34.092 31.823 0.228 0.000 1.005 442 V HN 0.786 nan 8.190 nan 0.000 0.428 443 D N 1.415 121.883 120.400 0.113 0.000 2.779 443 D HA 0.859 5.501 4.640 0.003 0.000 0.331 443 D C -0.358 175.985 176.300 0.071 0.000 1.331 443 D CA 0.615 54.658 54.000 0.071 0.000 0.866 443 D CB 1.935 42.748 40.800 0.022 0.000 1.409 443 D HN 1.278 nan 8.370 nan 0.000 0.486 444 G N -1.191 107.645 108.800 0.060 0.000 2.559 444 G HA2 0.811 4.773 3.960 0.003 0.000 0.291 444 G HA3 0.811 4.773 3.960 0.003 0.000 0.291 444 G C -1.752 173.182 174.900 0.056 0.000 1.424 444 G CA 0.034 45.169 45.100 0.058 0.000 0.786 444 G HN 0.809 nan 8.290 nan 0.000 0.485 445 A N -1.326 121.525 122.820 0.051 0.000 2.581 445 A HA 1.125 5.447 4.320 0.003 0.000 0.290 445 A C -0.622 176.990 177.584 0.046 0.000 1.119 445 A CA 0.197 52.266 52.037 0.053 0.000 0.670 445 A CB 1.238 20.266 19.000 0.047 0.000 1.280 445 A HN 2.632 nan 8.150 nan 0.000 0.425 446 A N 0.077 122.924 122.820 0.044 0.000 2.612 446 A HA 0.729 5.051 4.320 0.003 0.000 0.293 446 A C -1.169 176.433 177.584 0.031 0.000 1.075 446 A CA -0.349 51.709 52.037 0.036 0.000 0.680 446 A CB 0.986 20.008 19.000 0.038 0.000 1.279 446 A HN 0.954 nan 8.150 nan 0.000 0.411 447 N N 0.435 119.150 118.700 0.025 0.000 2.457 447 N HA 0.198 4.940 4.740 0.003 0.000 0.250 447 N C 0.717 176.238 175.510 0.018 0.000 0.982 447 N CA -0.583 52.479 53.050 0.021 0.000 0.941 447 N CB 0.641 39.138 38.487 0.018 0.000 1.120 447 N HN 0.665 nan 8.380 nan 0.000 0.505 448 R N 2.087 122.597 120.500 0.016 0.000 2.362 448 R HA -0.026 4.316 4.340 0.003 0.000 0.204 448 R C -0.213 176.094 176.300 0.010 0.000 1.088 448 R CA 0.718 56.825 56.100 0.012 0.000 1.121 448 R CB 0.033 30.339 30.300 0.010 0.000 0.954 448 R HN 0.557 nan 8.270 nan 0.000 0.478 449 E N -0.198 120.009 120.200 0.011 0.000 2.475 449 E HA -0.034 4.318 4.350 0.003 0.000 0.205 449 E C 1.496 178.102 176.600 0.010 0.000 0.822 449 E CA 1.136 57.541 56.400 0.009 0.000 1.240 449 E CB 0.496 30.201 29.700 0.009 0.000 1.222 449 E HN 0.374 nan 8.360 nan 0.000 0.581 450 T N -1.327 113.233 114.554 0.011 0.000 3.051 450 T HA 0.103 4.455 4.350 0.003 0.000 0.255 450 T C 0.713 175.420 174.700 0.013 0.000 1.085 450 T CA 0.181 62.288 62.100 0.011 0.000 1.109 450 T CB 0.128 69.003 68.868 0.011 0.000 0.921 450 T HN -0.131 nan 8.240 nan 0.000 0.488 451 K N 0.338 120.746 120.400 0.015 0.000 3.472 451 K HA -0.113 4.209 4.320 0.003 0.000 0.315 451 K C -0.036 176.576 176.600 0.020 0.000 1.320 451 K CA 0.423 56.721 56.287 0.017 0.000 0.962 451 K CB -2.644 29.865 32.500 0.016 0.000 1.251 451 K HN 0.525 nan 8.250 nan 0.000 0.443 452 L N 0.102 121.336 121.223 0.019 0.000 2.421 452 L HA 0.615 4.957 4.340 0.003 0.000 0.263 452 L C 1.085 177.969 176.870 0.023 0.000 1.122 452 L CA 0.106 54.957 54.840 0.019 0.000 0.804 452 L CB 1.433 43.502 42.059 0.016 0.000 1.150 452 L HN 0.230 nan 8.230 nan 0.000 0.457 453 G N 0.734 109.549 108.800 0.025 0.000 2.698 453 G HA2 0.534 4.496 3.960 0.003 0.000 0.293 453 G HA3 0.534 4.496 3.960 0.003 0.000 0.293 453 G C -1.746 173.170 174.900 0.027 0.000 1.437 453 G CA -0.650 44.467 45.100 0.029 0.000 0.852 453 G HN 0.419 nan 8.290 nan 0.000 0.499 454 K N 0.376 120.792 120.400 0.027 0.000 2.535 454 K HA 0.634 4.956 4.320 0.003 0.000 0.253 454 K C -0.538 176.079 176.600 0.027 0.000 0.953 454 K CA -0.572 55.726 56.287 0.020 0.000 0.863 454 K CB 2.277 34.782 32.500 0.008 0.000 1.111 454 K HN 0.665 nan 8.250 nan 0.000 0.431 455 A N 2.168 125.009 122.820 0.035 0.000 2.288 455 A HA 0.836 5.158 4.320 0.003 0.000 0.320 455 A C -0.159 177.446 177.584 0.035 0.000 1.217 455 A CA -0.538 51.531 52.037 0.052 0.000 0.840 455 A CB 1.183 20.230 19.000 0.079 0.000 1.179 455 A HN 0.762 nan 8.150 nan 0.000 0.504 456 G N 0.700 109.525 108.800 0.042 0.000 2.718 456 G HA2 0.629 4.591 3.960 0.003 0.000 0.295 456 G HA3 0.629 4.591 3.960 0.003 0.000 0.295 456 G C -1.147 173.800 174.900 0.078 0.000 1.421 456 G CA -0.438 44.648 45.100 -0.023 0.000 0.902 456 G HN 1.291 nan 8.290 nan 0.000 0.501 457 Y N -1.171 119.188 120.300 0.099 0.000 2.662 457 Y HA 0.868 5.420 4.550 0.003 0.000 0.335 457 Y C -0.965 174.997 175.900 0.104 0.000 1.066 457 Y CA -2.213 55.975 58.100 0.148 0.000 1.116 457 Y CB 2.008 40.626 38.460 0.264 0.000 1.308 457 Y HN 1.000 nan 8.280 nan 0.000 0.502 458 V N 1.470 121.648 119.914 0.440 0.000 2.851 458 V HA 0.559 4.681 4.120 0.003 0.000 0.290 458 V C -0.860 175.252 176.094 0.029 0.000 1.330 458 V CA 0.313 62.737 62.300 0.208 0.000 0.944 458 V CB 1.542 33.434 31.823 0.115 0.000 1.090 458 V HN 1.437 nan 8.190 nan 0.000 0.436 459 T N 2.426 116.885 114.554 -0.157 0.000 2.922 459 T HA 0.419 4.771 4.350 0.003 0.000 0.281 459 T C 1.096 175.606 174.700 -0.318 0.000 1.005 459 T CA -0.039 61.794 62.100 -0.447 0.000 0.982 459 T CB 1.404 69.814 68.868 -0.763 0.000 1.158 459 T HN 0.872 nan 8.240 nan 0.000 0.566 460 N N 0.230 118.712 118.700 -0.363 0.000 2.409 460 N HA -0.083 4.659 4.740 0.003 0.000 0.179 460 N C 1.010 176.425 175.510 -0.159 0.000 1.032 460 N CA 0.618 53.534 53.050 -0.222 0.000 0.898 460 N CB -0.284 38.077 38.487 -0.210 0.000 0.971 460 N HN 0.622 nan 8.380 nan 0.000 0.441 461 K N 0.018 120.304 120.400 -0.190 0.000 2.546 461 K HA 0.134 4.456 4.320 0.003 0.000 0.198 461 K C 0.583 177.121 176.600 -0.104 0.000 1.028 461 K CA 0.359 56.566 56.287 -0.134 0.000 1.150 461 K CB -0.160 32.252 32.500 -0.146 0.000 0.876 461 K HN 0.422 nan 8.250 nan 0.000 0.508 462 G N 1.806 110.546 108.800 -0.100 0.000 2.212 462 G HA2 -0.364 3.598 3.960 0.003 0.000 0.266 462 G HA3 -0.364 3.598 3.960 0.003 0.000 0.266 462 G C 0.328 175.200 174.900 -0.047 0.000 0.978 462 G CA 0.415 45.479 45.100 -0.061 0.000 0.632 462 G HN 0.436 nan 8.290 nan 0.000 0.537 463 R N 0.521 120.983 120.500 -0.062 0.000 2.944 463 R HA 0.497 4.839 4.340 0.003 0.000 0.279 463 R C 0.258 176.593 176.300 0.059 0.000 1.048 463 R CA 1.020 57.125 56.100 0.008 0.000 1.196 463 R CB 0.198 30.505 30.300 0.011 0.000 1.134 463 R HN 0.519 nan 8.270 nan 0.000 0.525 464 Q N 0.230 120.086 119.800 0.094 0.000 2.721 464 Q HA 0.292 4.634 4.340 0.003 0.000 0.282 464 Q C -2.095 173.733 176.000 -0.286 0.000 0.932 464 Q CA -0.806 54.963 55.803 -0.058 0.000 0.816 464 Q CB 1.395 30.102 28.738 -0.052 0.000 1.506 464 Q HN 0.603 nan 8.270 nan 0.000 0.399 465 K N 0.643 120.720 120.400 -0.539 0.000 2.660 465 K HA 0.663 4.985 4.320 0.003 0.000 0.285 465 K C -2.215 174.145 176.600 -0.400 0.000 0.997 465 K CA -0.346 55.613 56.287 -0.547 0.000 0.861 465 K CB 2.031 34.026 32.500 -0.842 0.000 1.469 465 K HN 0.622 nan 8.250 nan 0.000 0.395 466 V N -0.447 119.330 119.914 -0.227 0.000 3.023 466 V HA 0.739 4.861 4.120 0.003 0.000 0.294 466 V C -2.070 173.978 176.094 -0.077 0.000 1.324 466 V CA -0.589 61.634 62.300 -0.128 0.000 0.979 466 V CB 1.772 33.545 31.823 -0.083 0.000 1.093 466 V HN 0.485 nan 8.190 nan 0.000 0.434 467 V N 5.404 125.295 119.914 -0.038 0.000 2.876 467 V HA 0.754 4.876 4.120 0.003 0.000 0.312 467 V C -2.519 173.577 176.094 0.004 0.000 1.085 467 V CA -1.409 60.884 62.300 -0.012 0.000 0.945 467 V CB 2.720 34.547 31.823 0.008 0.000 1.017 467 V HN 0.972 nan 8.190 nan 0.000 0.428 468 P HA 0.648 nan 4.420 nan 0.000 0.293 468 P C -1.792 175.521 177.300 0.022 0.000 1.291 468 P CA -0.589 62.519 63.100 0.013 0.000 0.867 468 P CB 2.126 33.830 31.700 0.008 0.000 1.074 469 L N 1.773 123.011 121.223 0.026 0.000 2.386 469 L HA 0.394 4.736 4.340 0.003 0.000 0.271 469 L C 1.998 178.883 176.870 0.026 0.000 0.993 469 L CA -0.291 54.568 54.840 0.030 0.000 0.819 469 L CB 1.181 43.264 42.059 0.040 0.000 1.294 469 L HN 0.457 nan 8.230 nan 0.000 0.414 470 T N -0.413 114.155 114.554 0.024 0.000 2.502 470 T HA -0.128 4.224 4.350 0.003 0.000 0.258 470 T C 0.481 175.193 174.700 0.020 0.000 1.146 470 T CA 1.529 63.641 62.100 0.020 0.000 1.208 470 T CB -0.524 68.356 68.868 0.019 0.000 0.864 470 T HN 0.656 nan 8.240 nan 0.000 0.402 471 N N 0.584 119.297 118.700 0.022 0.000 2.577 471 N HA 0.560 5.301 4.740 0.003 0.000 0.275 471 N C -0.954 174.571 175.510 0.026 0.000 1.091 471 N CA -0.643 52.419 53.050 0.021 0.000 0.843 471 N CB 2.088 40.586 38.487 0.018 0.000 1.295 471 N HN 0.461 nan 8.380 nan 0.000 0.530 472 T N -0.411 114.160 114.554 0.029 0.000 2.742 472 T HA 0.767 5.119 4.350 0.003 0.000 0.282 472 T C -0.977 173.744 174.700 0.034 0.000 1.025 472 T CA -0.470 61.651 62.100 0.036 0.000 1.020 472 T CB 1.003 69.897 68.868 0.044 0.000 1.317 472 T HN 0.601 nan 8.240 nan 0.000 0.538 473 T N 0.410 114.989 114.554 0.042 0.000 2.856 473 T HA 0.395 4.747 4.350 0.003 0.000 0.283 473 T C 1.098 175.826 174.700 0.048 0.000 1.008 473 T CA -0.846 61.274 62.100 0.034 0.000 0.997 473 T CB 1.345 70.227 68.868 0.024 0.000 0.992 473 T HN 0.574 nan 8.240 nan 0.000 0.454 474 N N 0.838 119.563 118.700 0.040 0.000 2.322 474 N HA -0.214 4.528 4.740 0.003 0.000 0.189 474 N C 1.372 176.932 175.510 0.084 0.000 1.012 474 N CA 1.620 54.704 53.050 0.057 0.000 0.880 474 N CB 0.008 38.524 38.487 0.048 0.000 0.967 474 N HN 0.651 nan 8.380 nan 0.000 0.439 475 Q N 0.570 120.416 119.800 0.077 0.000 2.008 475 Q HA 0.066 4.408 4.340 0.003 0.000 0.196 475 Q C 2.029 178.170 176.000 0.235 0.000 0.973 475 Q CA 1.086 56.985 55.803 0.160 0.000 0.826 475 Q CB -0.122 28.603 28.738 -0.023 0.000 0.894 475 Q HN 0.231 nan 8.270 nan 0.000 0.439 476 K N 0.195 120.703 120.400 0.179 0.000 2.089 476 K HA -0.227 4.095 4.320 0.003 0.000 0.210 476 K C 2.279 178.953 176.600 0.123 0.000 1.048 476 K CA 1.880 58.260 56.287 0.155 0.000 0.926 476 K CB -0.613 31.950 32.500 0.105 0.000 0.714 476 K HN 0.496 nan 8.250 nan 0.000 0.448 477 T N -0.688 113.931 114.554 0.108 0.000 2.635 477 T HA -0.234 4.118 4.350 0.003 0.000 0.267 477 T C 1.798 176.562 174.700 0.107 0.000 1.040 477 T CA 1.645 63.803 62.100 0.096 0.000 1.156 477 T CB -0.404 68.513 68.868 0.081 0.000 0.863 477 T HN 0.282 nan 8.240 nan 0.000 0.430 478 E N 0.684 120.958 120.200 0.122 0.000 2.130 478 E HA -0.074 4.278 4.350 0.003 0.000 0.196 478 E C 2.233 178.897 176.600 0.106 0.000 0.998 478 E CA 1.250 57.724 56.400 0.123 0.000 0.806 478 E CB -0.334 29.460 29.700 0.156 0.000 0.738 478 E HN 0.488 nan 8.360 nan 0.000 0.459 479 L N 0.498 121.783 121.223 0.102 0.000 1.988 479 L HA -0.249 4.093 4.340 0.003 0.000 0.207 479 L C 2.620 179.542 176.870 0.086 0.000 1.071 479 L CA 1.153 56.025 54.840 0.054 0.000 0.744 479 L CB -0.438 41.641 42.059 0.033 0.000 0.893 479 L HN 0.230 nan 8.230 nan 0.000 0.433 480 Q N -0.263 119.601 119.800 0.107 0.000 2.047 480 Q HA -0.309 4.033 4.340 0.003 0.000 0.211 480 Q C 2.211 178.321 176.000 0.182 0.000 1.005 480 Q CA 2.130 58.029 55.803 0.160 0.000 0.866 480 Q CB -0.719 28.100 28.738 0.135 0.000 0.938 480 Q HN 0.587 nan 8.270 nan 0.000 0.414 481 A N 1.358 124.264 122.820 0.144 0.000 1.870 481 A HA -0.254 4.068 4.320 0.003 0.000 0.219 481 A C 2.176 179.850 177.584 0.149 0.000 1.224 481 A CA 2.161 54.292 52.037 0.158 0.000 0.650 481 A CB -1.144 17.941 19.000 0.142 0.000 0.836 481 A HN 0.427 nan 8.150 nan 0.000 0.454 482 I N -1.905 118.735 120.570 0.115 0.000 2.315 482 I HA -0.298 3.874 4.170 0.003 0.000 0.251 482 I C 2.477 178.643 176.117 0.082 0.000 1.125 482 I CA 1.913 63.256 61.300 0.071 0.000 1.392 482 I CB -0.537 37.496 38.000 0.054 0.000 1.065 482 I HN 0.582 nan 8.210 nan 0.000 0.424 483 Y N 2.051 122.335 120.300 -0.026 0.000 2.109 483 Y HA -0.197 4.355 4.550 0.003 0.000 0.285 483 Y C 2.343 178.213 175.900 -0.051 0.000 1.131 483 Y CA 1.371 59.444 58.100 -0.045 0.000 1.121 483 Y CB -0.734 37.714 38.460 -0.021 0.000 0.987 483 Y HN -0.024 nan 8.280 nan 0.000 0.495 484 L N 0.156 121.352 121.223 -0.044 0.000 1.978 484 L HA -0.335 4.007 4.340 0.003 0.000 0.218 484 L C 2.765 179.527 176.870 -0.181 0.000 1.075 484 L CA 1.769 56.563 54.840 -0.078 0.000 0.767 484 L CB -1.514 40.666 42.059 0.202 0.000 0.890 484 L HN 0.301 nan 8.230 nan 0.000 0.434 485 A N -0.172 122.528 122.820 -0.201 0.000 1.986 485 A HA -0.196 4.126 4.320 0.003 0.000 0.220 485 A C 2.286 179.357 177.584 -0.855 0.000 1.171 485 A CA 1.815 53.419 52.037 -0.721 0.000 0.640 485 A CB -0.696 18.052 19.000 -0.419 0.000 0.811 485 A HN 0.429 nan 8.150 nan 0.000 0.451 486 L N -1.474 119.484 121.223 -0.441 0.000 2.162 486 L HA -0.153 4.189 4.340 0.003 0.000 0.205 486 L C 2.863 179.537 176.870 -0.327 0.000 1.086 486 L CA 0.952 55.586 54.840 -0.344 0.000 0.778 486 L CB -0.510 41.465 42.059 -0.140 0.000 0.928 486 L HN 0.511 nan 8.230 nan 0.000 0.446 487 Q N 0.229 119.808 119.800 -0.368 0.000 1.942 487 Q HA -0.205 4.137 4.340 0.003 0.000 0.203 487 Q C 1.348 177.203 176.000 -0.242 0.000 0.987 487 Q CA 1.647 57.252 55.803 -0.329 0.000 0.844 487 Q CB -0.185 28.284 28.738 -0.447 0.000 0.911 487 Q HN 0.398 nan 8.270 nan 0.000 0.423 488 D N 1.037 121.297 120.400 -0.233 0.000 2.403 488 D HA -0.052 4.590 4.640 0.003 0.000 0.227 488 D C 0.746 176.942 176.300 -0.173 0.000 0.995 488 D CA 0.437 54.362 54.000 -0.125 0.000 0.928 488 D CB -0.305 40.507 40.800 0.019 0.000 0.887 488 D HN 0.170 nan 8.370 nan 0.000 0.529 489 S N -0.929 114.543 115.700 -0.380 0.000 2.626 489 S HA 0.472 4.944 4.470 0.003 0.000 0.257 489 S C 1.112 175.657 174.600 -0.092 0.000 1.288 489 S CA -0.276 57.699 58.200 -0.375 0.000 0.980 489 S CB 1.550 64.433 63.200 -0.528 0.000 0.975 489 S HN 0.115 nan 8.310 nan 0.000 0.577 490 G N -0.689 108.105 108.800 -0.011 0.000 3.372 490 G HA2 0.427 4.389 3.960 0.003 0.000 0.178 490 G HA3 0.427 4.389 3.960 0.003 0.000 0.178 490 G C 0.212 175.104 174.900 -0.013 0.000 1.817 490 G CA -0.143 44.964 45.100 0.011 0.000 0.996 490 G HN 0.622 nan 8.290 nan 0.000 0.559 491 L N -0.683 120.543 121.223 0.005 0.000 2.878 491 L HA 0.469 4.811 4.340 0.003 0.000 0.253 491 L C 0.085 176.965 176.870 0.017 0.000 1.135 491 L CA 0.291 55.134 54.840 0.005 0.000 0.943 491 L CB 0.468 42.533 42.059 0.009 0.000 1.307 491 L HN 0.394 nan 8.230 nan 0.000 0.545 492 E N -0.283 119.932 120.200 0.025 0.000 2.263 492 E HA 0.659 5.011 4.350 0.003 0.000 0.268 492 E C -1.474 175.158 176.600 0.053 0.000 0.884 492 E CA -0.526 55.897 56.400 0.038 0.000 0.766 492 E CB 2.745 32.463 29.700 0.031 0.000 1.196 492 E HN -0.089 nan 8.360 nan 0.000 0.416 493 V N -0.068 119.886 119.914 0.067 0.000 3.120 493 V HA 0.602 4.724 4.120 0.003 0.000 0.303 493 V C -1.206 174.973 176.094 0.142 0.000 1.238 493 V CA -1.098 61.263 62.300 0.102 0.000 1.008 493 V CB 2.320 34.156 31.823 0.022 0.000 1.064 493 V HN 0.560 nan 8.190 nan 0.000 0.434 494 N N 2.348 121.163 118.700 0.191 0.000 2.342 494 N HA 0.731 5.473 4.740 0.003 0.000 0.293 494 N C -1.278 174.387 175.510 0.258 0.000 1.026 494 N CA -0.257 52.937 53.050 0.240 0.000 0.857 494 N CB 2.533 41.117 38.487 0.163 0.000 1.256 494 N HN 0.800 nan 8.380 nan 0.000 0.484 495 I N 1.726 122.450 120.570 0.256 0.000 2.439 495 I HA 0.236 4.408 4.170 0.003 0.000 0.283 495 I C 0.067 176.319 176.117 0.226 0.000 1.023 495 I CA -1.111 60.319 61.300 0.215 0.000 1.100 495 I CB 1.901 39.968 38.000 0.112 0.000 1.238 495 I HN 0.158 nan 8.210 nan 0.000 0.445 496 V N 2.889 122.976 119.914 0.289 0.000 2.612 496 V HA 0.845 4.967 4.120 0.003 0.000 0.301 496 V C -0.376 175.796 176.094 0.130 0.000 1.046 496 V CA 0.154 62.585 62.300 0.218 0.000 0.946 496 V CB 1.836 33.810 31.823 0.252 0.000 1.003 496 V HN 0.815 nan 8.190 nan 0.000 0.459 497 T N 1.619 116.190 114.554 0.028 0.000 2.816 497 T HA 0.496 4.848 4.350 0.003 0.000 0.299 497 T C -0.372 174.190 174.700 -0.230 0.000 1.230 497 T CA 0.292 62.382 62.100 -0.018 0.000 1.007 497 T CB 1.995 70.910 68.868 0.079 0.000 1.289 497 T HN 1.012 nan 8.240 nan 0.000 0.508 498 D N 0.061 120.345 120.400 -0.194 0.000 2.441 498 D HA 0.214 4.856 4.640 0.003 0.000 0.210 498 D C 0.592 176.987 176.300 0.158 0.000 1.102 498 D CA -0.076 53.710 54.000 -0.355 0.000 0.840 498 D CB 0.132 40.787 40.800 -0.243 0.000 0.990 498 D HN 0.276 nan 8.370 nan 0.000 0.505 499 S N 0.488 116.323 115.700 0.224 0.000 2.400 499 S HA 0.086 4.558 4.470 0.003 0.000 0.295 499 S C 1.079 175.900 174.600 0.367 0.000 1.113 499 S CA -0.439 57.944 58.200 0.306 0.000 1.064 499 S CB 0.672 63.998 63.200 0.211 0.000 0.990 499 S HN 0.125 nan 8.310 nan 0.000 0.502 500 Q N 3.710 123.731 119.800 0.369 0.000 2.046 500 Q HA -0.157 4.185 4.340 0.003 0.000 0.200 500 Q C 1.357 177.423 176.000 0.109 0.000 0.975 500 Q CA 1.503 57.373 55.803 0.111 0.000 0.836 500 Q CB -0.451 28.266 28.738 -0.034 0.000 0.896 500 Q HN 0.971 nan 8.270 nan 0.000 0.428 501 Y N 1.819 122.160 120.300 0.067 0.000 2.030 501 Y HA -0.380 4.172 4.550 0.003 0.000 0.272 501 Y C 2.230 178.171 175.900 0.069 0.000 1.185 501 Y CA 1.654 59.792 58.100 0.065 0.000 1.120 501 Y CB -0.857 37.649 38.460 0.076 0.000 0.955 501 Y HN 0.100 nan 8.280 nan 0.000 0.495 502 A N 0.336 123.023 122.820 -0.222 0.000 1.828 502 A HA -0.184 4.138 4.320 0.003 0.000 0.215 502 A C 2.259 179.754 177.584 -0.150 0.000 1.203 502 A CA 1.764 53.622 52.037 -0.298 0.000 0.614 502 A CB -1.556 17.400 19.000 -0.073 0.000 0.844 502 A HN 0.563 nan 8.150 nan 0.000 0.445 503 L N 0.361 121.576 121.223 -0.013 0.000 2.085 503 L HA -0.216 4.126 4.340 0.003 0.000 0.218 503 L C 2.361 179.206 176.870 -0.041 0.000 1.080 503 L CA 2.645 57.489 54.840 0.008 0.000 0.776 503 L CB -1.161 40.939 42.059 0.069 0.000 0.891 503 L HN 0.386 nan 8.230 nan 0.000 0.437 504 G N -0.548 108.209 108.800 -0.070 0.000 2.459 504 G HA2 -0.268 3.693 3.960 0.003 0.000 0.217 504 G HA3 -0.268 3.693 3.960 0.003 0.000 0.217 504 G C 1.620 176.553 174.900 0.054 0.000 1.183 504 G CA 1.163 46.228 45.100 -0.058 0.000 0.776 504 G HN 0.509 nan 8.290 nan 0.000 0.552 505 I N 0.675 121.233 120.570 -0.020 0.000 2.163 505 I HA -0.194 3.978 4.170 0.003 0.000 0.243 505 I C 2.708 178.870 176.117 0.075 0.000 1.085 505 I CA 1.067 62.376 61.300 0.015 0.000 1.347 505 I CB -0.303 37.542 38.000 -0.258 0.000 1.044 505 I HN 0.165 nan 8.210 nan 0.000 0.408 506 I N 0.332 120.922 120.570 0.034 0.000 2.315 506 I HA -0.281 3.891 4.170 0.003 0.000 0.248 506 I C 2.498 178.725 176.117 0.184 0.000 1.117 506 I CA 1.293 62.659 61.300 0.110 0.000 1.404 506 I CB -0.472 37.575 38.000 0.080 0.000 1.071 506 I HN 0.319 nan 8.210 nan 0.000 0.419 507 Q N 0.743 120.656 119.800 0.188 0.000 2.291 507 Q HA -0.103 4.239 4.340 0.003 0.000 0.206 507 Q C 1.994 178.283 176.000 0.482 0.000 0.976 507 Q CA 1.318 57.285 55.803 0.272 0.000 0.875 507 Q CB -0.175 28.666 28.738 0.171 0.000 0.927 507 Q HN 0.559 nan 8.270 nan 0.000 0.450 508 A N 0.752 123.886 122.820 0.524 0.000 2.302 508 A HA -0.006 4.316 4.320 0.003 0.000 0.219 508 A C -0.149 177.565 177.584 0.217 0.000 1.243 508 A CA -0.232 52.078 52.037 0.455 0.000 0.856 508 A CB -0.084 19.223 19.000 0.511 0.000 0.893 508 A HN 0.372 nan 8.150 nan 0.000 0.491 509 Q N -1.377 118.509 119.800 0.143 0.000 2.430 509 Q HA -0.147 4.195 4.340 0.003 0.000 0.365 509 Q C -2.504 173.530 176.000 0.057 0.000 1.399 509 Q CA 0.233 56.006 55.803 -0.050 0.000 1.050 509 Q CB -1.792 26.799 28.738 -0.244 0.000 1.201 509 Q HN 0.422 nan 8.270 nan 0.000 0.320 510 P HA 0.080 nan 4.420 nan 0.000 0.277 510 P C 0.007 177.426 177.300 0.198 0.000 1.240 510 P CA -0.071 63.128 63.100 0.165 0.000 0.798 510 P CB 0.654 32.450 31.700 0.160 0.000 0.979 511 D N -0.860 119.605 120.400 0.108 0.000 2.538 511 D HA 0.136 4.778 4.640 0.003 0.000 0.241 511 D C -0.275 175.988 176.300 -0.062 0.000 1.297 511 D CA -0.052 53.955 54.000 0.012 0.000 0.804 511 D CB 0.207 41.026 40.800 0.031 0.000 1.122 511 D HN 0.204 nan 8.370 nan 0.000 0.519 512 K N -0.839 119.560 120.400 -0.001 0.000 2.555 512 K HA 0.727 5.049 4.320 0.003 0.000 0.279 512 K C -1.366 175.266 176.600 0.053 0.000 0.986 512 K CA -1.053 55.231 56.287 -0.004 0.000 0.880 512 K CB 2.370 34.871 32.500 0.001 0.000 1.474 512 K HN -0.052 nan 8.250 nan 0.000 0.433 513 S N -0.256 115.475 115.700 0.052 0.000 2.680 513 S HA 0.091 4.563 4.470 0.003 0.000 0.284 513 S C -0.988 173.658 174.600 0.076 0.000 1.055 513 S CA -0.590 57.686 58.200 0.126 0.000 0.849 513 S CB 1.339 64.657 63.200 0.197 0.000 1.068 513 S HN 0.700 nan 8.310 nan 0.000 0.453 514 E N 0.972 121.225 120.200 0.088 0.000 2.479 514 E HA 0.116 4.468 4.350 0.003 0.000 0.193 514 E C -0.009 176.630 176.600 0.064 0.000 1.049 514 E CA 0.033 56.460 56.400 0.045 0.000 0.870 514 E CB 0.633 30.345 29.700 0.021 0.000 0.944 514 E HN 0.343 nan 8.360 nan 0.000 0.492 515 S N 1.258 117.027 115.700 0.115 0.000 2.410 515 S HA 0.061 4.533 4.470 0.003 0.000 0.304 515 S C 0.862 175.466 174.600 0.007 0.000 1.095 515 S CA -0.496 57.755 58.200 0.084 0.000 1.089 515 S CB 1.151 64.440 63.200 0.148 0.000 0.968 515 S HN 0.116 nan 8.310 nan 0.000 0.480 516 E N 5.159 125.350 120.200 -0.014 0.000 2.082 516 E HA -0.254 4.098 4.350 0.003 0.000 0.215 516 E C 1.596 178.127 176.600 -0.116 0.000 1.048 516 E CA 2.388 58.755 56.400 -0.055 0.000 0.869 516 E CB -0.726 28.948 29.700 -0.043 0.000 0.773 516 E HN 0.800 nan 8.360 nan 0.000 0.466 517 L N -0.319 120.827 121.223 -0.128 0.000 2.010 517 L HA -0.271 4.071 4.340 0.003 0.000 0.219 517 L C 2.482 179.187 176.870 -0.275 0.000 1.077 517 L CA 2.074 56.774 54.840 -0.232 0.000 0.773 517 L CB -0.423 41.548 42.059 -0.148 0.000 0.892 517 L HN 0.217 nan 8.230 nan 0.000 0.436 518 V N 0.208 120.015 119.914 -0.179 0.000 2.332 518 V HA -0.317 3.805 4.120 0.003 0.000 0.248 518 V C 2.182 178.176 176.094 -0.167 0.000 1.055 518 V CA 2.112 64.301 62.300 -0.186 0.000 1.038 518 V CB -0.946 30.759 31.823 -0.197 0.000 0.651 518 V HN 0.562 nan 8.190 nan 0.000 0.450 519 N N 0.058 118.674 118.700 -0.140 0.000 2.223 519 N HA -0.191 4.551 4.740 0.003 0.000 0.185 519 N C 1.932 177.341 175.510 -0.168 0.000 1.016 519 N CA 1.325 54.297 53.050 -0.132 0.000 0.863 519 N CB -0.195 38.228 38.487 -0.106 0.000 0.983 519 N HN 0.624 nan 8.380 nan 0.000 0.429 520 Q N 0.694 120.349 119.800 -0.241 0.000 2.046 520 Q HA 0.047 4.389 4.340 0.003 0.000 0.200 520 Q C 2.259 178.121 176.000 -0.230 0.000 0.975 520 Q CA 0.847 56.472 55.803 -0.297 0.000 0.836 520 Q CB -0.021 28.327 28.738 -0.650 0.000 0.896 520 Q HN 0.366 nan 8.270 nan 0.000 0.428 521 I N 0.692 121.090 120.570 -0.287 0.000 2.208 521 I HA -0.292 3.880 4.170 0.003 0.000 0.245 521 I C 2.146 178.184 176.117 -0.133 0.000 1.097 521 I CA 0.788 62.013 61.300 -0.124 0.000 1.363 521 I CB -0.438 37.487 38.000 -0.126 0.000 1.051 521 I HN 0.246 nan 8.210 nan 0.000 0.413 522 I N 0.916 121.388 120.570 -0.164 0.000 2.058 522 I HA -0.345 3.827 4.170 0.003 0.000 0.235 522 I C 2.628 178.599 176.117 -0.244 0.000 1.053 522 I CA 1.869 63.044 61.300 -0.208 0.000 1.313 522 I CB -1.290 36.622 38.000 -0.146 0.000 1.039 522 I HN 0.408 nan 8.210 nan 0.000 0.396 523 E N 0.692 120.788 120.200 -0.174 0.000 2.095 523 E HA -0.378 3.974 4.350 0.003 0.000 0.212 523 E C 2.191 178.721 176.600 -0.116 0.000 1.044 523 E CA 2.437 58.754 56.400 -0.139 0.000 0.857 523 E CB -0.165 29.478 29.700 -0.094 0.000 0.764 523 E HN 0.367 nan 8.360 nan 0.000 0.462 524 Q N 0.281 120.040 119.800 -0.069 0.000 2.135 524 Q HA -0.126 4.216 4.340 0.003 0.000 0.204 524 Q C 2.226 178.157 176.000 -0.113 0.000 0.981 524 Q CA 1.553 57.329 55.803 -0.044 0.000 0.856 524 Q CB -0.185 28.582 28.738 0.048 0.000 0.902 524 Q HN 0.449 nan 8.270 nan 0.000 0.425 525 L N -0.942 120.152 121.223 -0.215 0.000 2.093 525 L HA -0.156 4.186 4.340 0.003 0.000 0.208 525 L C 1.964 178.654 176.870 -0.299 0.000 1.085 525 L CA 0.486 55.134 54.840 -0.319 0.000 0.755 525 L CB -0.333 41.351 42.059 -0.625 0.000 0.904 525 L HN 0.253 nan 8.230 nan 0.000 0.435 526 I N 0.084 120.478 120.570 -0.293 0.000 2.127 526 I HA -0.334 3.838 4.170 0.003 0.000 0.241 526 I C 2.468 178.580 176.117 -0.009 0.000 1.075 526 I CA 1.630 62.881 61.300 -0.081 0.000 1.334 526 I CB -0.438 37.555 38.000 -0.011 0.000 1.040 526 I HN 0.097 nan 8.210 nan 0.000 0.405 527 K N 0.294 120.675 120.400 -0.033 0.000 2.160 527 K HA -0.159 4.163 4.320 0.003 0.000 0.206 527 K C 0.869 177.466 176.600 -0.005 0.000 1.047 527 K CA 0.828 57.108 56.287 -0.011 0.000 0.930 527 K CB -0.109 32.377 32.500 -0.023 0.000 0.720 527 K HN 0.170 nan 8.250 nan 0.000 0.450 528 K N 0.681 121.069 120.400 -0.020 0.000 2.188 528 K HA -0.063 4.259 4.320 0.003 0.000 0.246 528 K C 0.890 177.509 176.600 0.032 0.000 1.026 528 K CA 0.597 56.883 56.287 -0.002 0.000 0.871 528 K CB 0.639 33.133 32.500 -0.011 0.000 1.042 528 K HN 0.125 nan 8.250 nan 0.000 0.509 529 E N -0.150 120.073 120.200 0.039 0.000 2.536 529 E HA 0.088 4.440 4.350 0.003 0.000 0.220 529 E C -0.843 175.796 176.600 0.066 0.000 0.876 529 E CA 0.124 56.555 56.400 0.052 0.000 1.190 529 E CB 0.629 30.352 29.700 0.038 0.000 1.191 529 E HN 0.335 nan 8.360 nan 0.000 0.557 530 K N 0.635 121.077 120.400 0.070 0.000 2.592 530 K HA 0.313 4.635 4.320 0.003 0.000 0.265 530 K C -1.808 174.852 176.600 0.101 0.000 1.006 530 K CA -0.397 55.943 56.287 0.088 0.000 0.907 530 K CB 2.410 34.951 32.500 0.067 0.000 1.309 530 K HN -0.133 nan 8.250 nan 0.000 0.452 531 V N 2.546 122.544 119.914 0.139 0.000 3.001 531 V HA 0.549 4.671 4.120 0.003 0.000 0.314 531 V C -1.462 174.774 176.094 0.238 0.000 1.099 531 V CA -0.896 61.495 62.300 0.151 0.000 0.989 531 V CB 2.097 33.995 31.823 0.124 0.000 1.040 531 V HN 0.763 nan 8.190 nan 0.000 0.434 532 Y N 3.512 123.857 120.300 0.075 0.000 2.278 532 Y HA 0.631 5.183 4.550 0.003 0.000 0.328 532 Y C -1.752 174.203 175.900 0.092 0.000 1.166 532 Y CA -0.722 57.428 58.100 0.083 0.000 1.211 532 Y CB 0.969 39.473 38.460 0.073 0.000 1.167 532 Y HN 0.495 nan 8.280 nan 0.000 0.434 533 L N 5.426 126.533 121.223 -0.194 0.000 2.334 533 L HA 0.888 5.230 4.340 0.003 0.000 0.277 533 L C 0.157 176.836 176.870 -0.318 0.000 1.075 533 L CA -0.199 54.568 54.840 -0.122 0.000 0.804 533 L CB 1.328 43.366 42.059 -0.034 0.000 1.174 533 L HN 0.721 nan 8.230 nan 0.000 0.438 534 A N 1.644 124.432 122.820 -0.053 0.000 2.435 534 A HA 0.812 5.134 4.320 0.003 0.000 0.296 534 A C -1.998 175.679 177.584 0.155 0.000 1.147 534 A CA -0.530 51.517 52.037 0.017 0.000 0.775 534 A CB 1.143 20.265 19.000 0.204 0.000 1.340 534 A HN 0.694 nan 8.150 nan 0.000 0.427 535 W N 0.179 121.470 121.300 -0.014 0.000 2.950 535 W HA 0.616 5.278 4.660 0.003 0.000 0.340 535 W C -1.358 175.159 176.519 -0.002 0.000 1.139 535 W CA -0.389 56.950 57.345 -0.010 0.000 1.188 535 W CB 2.092 31.532 29.460 -0.034 0.000 1.426 535 W HN 1.005 nan 8.180 nan 0.000 0.531 536 V N 2.184 121.447 119.914 -1.085 0.000 2.969 536 V HA 0.589 4.711 4.120 0.003 0.000 0.304 536 V C -2.843 172.276 176.094 -1.624 0.000 1.192 536 V CA -2.835 58.856 62.300 -1.016 0.000 0.962 536 V CB 1.514 33.049 31.823 -0.481 0.000 1.045 536 V HN 0.476 nan 8.190 nan 0.000 0.428 537 P HA 0.266 nan 4.420 nan 0.000 0.260 537 P C 0.312 177.426 177.300 -0.310 0.000 1.185 537 P CA 0.904 63.692 63.100 -0.519 0.000 0.763 537 P CB 0.400 32.046 31.700 -0.089 0.000 0.776 538 A N 4.012 126.746 122.820 -0.144 0.000 2.409 538 A HA 0.078 4.400 4.320 0.003 0.000 0.246 538 A C 0.111 177.782 177.584 0.144 0.000 1.099 538 A CA -0.065 51.980 52.037 0.012 0.000 0.789 538 A CB -0.898 18.243 19.000 0.235 0.000 1.053 538 A HN 0.746 nan 8.150 nan 0.000 0.503 539 H N -1.478 117.549 119.070 -0.071 0.000 2.355 539 H HA -0.142 4.416 4.556 0.003 0.000 0.324 539 H C 0.343 175.641 175.328 -0.050 0.000 1.015 539 H CA 1.424 57.443 56.048 -0.048 0.000 1.101 539 H CB -1.029 28.719 29.762 -0.023 0.000 1.555 539 H HN 0.605 nan 8.280 nan 0.000 0.386 540 K N -0.276 120.122 120.400 -0.004 0.000 2.477 540 K HA 0.309 4.631 4.320 0.003 0.000 0.208 540 K C 1.113 177.686 176.600 -0.045 0.000 1.117 540 K CA 0.599 56.875 56.287 -0.018 0.000 1.039 540 K CB 0.799 33.275 32.500 -0.039 0.000 0.937 540 K HN 0.545 nan 8.250 nan 0.000 0.570 541 G N 1.789 110.547 108.800 -0.070 0.000 2.289 541 G HA2 -0.241 3.721 3.960 0.003 0.000 0.280 541 G HA3 -0.241 3.721 3.960 0.003 0.000 0.280 541 G C -0.290 174.556 174.900 -0.089 0.000 1.089 541 G CA 0.248 45.304 45.100 -0.073 0.000 0.939 541 G HN 0.231 nan 8.290 nan 0.000 0.499 542 I N 0.826 121.315 120.570 -0.134 0.000 2.312 542 I HA 0.488 4.660 4.170 0.003 0.000 0.290 542 I C 1.609 177.601 176.117 -0.209 0.000 1.008 542 I CA 0.300 61.507 61.300 -0.155 0.000 1.226 542 I CB 0.972 38.861 38.000 -0.186 0.000 1.371 542 I HN 0.652 nan 8.210 nan 0.000 0.468 543 G N 5.102 113.811 108.800 -0.151 0.000 2.685 543 G HA2 -0.349 3.613 3.960 0.003 0.000 0.329 543 G HA3 -0.349 3.613 3.960 0.003 0.000 0.329 543 G C 1.002 175.795 174.900 -0.178 0.000 1.271 543 G CA 0.588 45.598 45.100 -0.150 0.000 1.003 543 G HN 0.835 nan 8.290 nan 0.000 0.549 544 G N 0.135 108.683 108.800 -0.419 0.000 2.494 544 G HA2 0.031 3.993 3.960 0.003 0.000 0.216 544 G HA3 0.031 3.993 3.960 0.003 0.000 0.216 544 G C 1.441 176.189 174.900 -0.253 0.000 1.140 544 G CA 1.461 46.488 45.100 -0.121 0.000 0.801 544 G HN 0.986 nan 8.290 nan 0.000 0.536 545 N N 1.333 119.715 118.700 -0.531 0.000 2.069 545 N HA -0.235 4.507 4.740 0.003 0.000 0.196 545 N C 1.932 177.328 175.510 -0.190 0.000 1.024 545 N CA 2.212 55.074 53.050 -0.313 0.000 0.869 545 N CB -0.401 37.876 38.487 -0.351 0.000 1.035 545 N HN 0.509 nan 8.380 nan 0.000 0.434 546 E N -0.808 119.287 120.200 -0.175 0.000 2.070 546 E HA -0.295 4.057 4.350 0.003 0.000 0.197 546 E C 1.716 178.264 176.600 -0.087 0.000 1.004 546 E CA 1.413 57.736 56.400 -0.127 0.000 0.805 546 E CB -0.063 29.578 29.700 -0.098 0.000 0.744 546 E HN 0.490 nan 8.360 nan 0.000 0.451 547 Q N 0.281 120.050 119.800 -0.051 0.000 1.942 547 Q HA -0.152 4.190 4.340 0.003 0.000 0.203 547 Q C 2.577 178.569 176.000 -0.014 0.000 0.987 547 Q CA 1.714 57.507 55.803 -0.016 0.000 0.844 547 Q CB -1.109 27.644 28.738 0.024 0.000 0.911 547 Q HN 0.331 nan 8.270 nan 0.000 0.423 548 V N 2.596 122.518 119.914 0.013 0.000 2.277 548 V HA -0.347 3.775 4.120 0.003 0.000 0.255 548 V C 2.248 178.332 176.094 -0.017 0.000 1.074 548 V CA 2.404 64.717 62.300 0.021 0.000 1.058 548 V CB -1.022 30.838 31.823 0.063 0.000 0.656 548 V HN 0.413 nan 8.190 nan 0.000 0.449 549 D N 0.425 120.792 120.400 -0.055 0.000 2.108 549 D HA -0.304 4.338 4.640 0.003 0.000 0.190 549 D C 2.256 178.519 176.300 -0.061 0.000 0.995 549 D CA 2.375 56.323 54.000 -0.087 0.000 0.834 549 D CB -0.141 40.553 40.800 -0.177 0.000 0.967 549 D HN 0.529 nan 8.370 nan 0.000 0.446 550 K N 0.066 120.431 120.400 -0.058 0.000 2.077 550 K HA -0.212 4.110 4.320 0.003 0.000 0.213 550 K C 2.516 179.101 176.600 -0.026 0.000 1.051 550 K CA 1.430 57.694 56.287 -0.038 0.000 0.929 550 K CB -0.216 32.264 32.500 -0.032 0.000 0.715 550 K HN 0.211 nan 8.250 nan 0.000 0.451 551 L N 0.381 121.589 121.223 -0.024 0.000 1.937 551 L HA -0.185 4.157 4.340 0.003 0.000 0.213 551 L C 2.495 179.355 176.870 -0.018 0.000 1.077 551 L CA 1.455 56.282 54.840 -0.021 0.000 0.758 551 L CB -1.069 40.975 42.059 -0.025 0.000 0.888 551 L HN 0.151 nan 8.230 nan 0.000 0.433 552 V N -2.066 117.840 119.914 -0.014 0.000 2.527 552 V HA -0.230 3.892 4.120 0.003 0.000 0.255 552 V C 2.137 178.231 176.094 0.001 0.000 1.081 552 V CA 2.010 64.308 62.300 -0.005 0.000 1.092 552 V CB -1.369 30.458 31.823 0.007 0.000 0.673 552 V HN 0.584 nan 8.190 nan 0.000 0.470 553 S N 0.129 115.827 115.700 -0.004 0.000 2.671 553 S HA 0.518 4.990 4.470 0.003 0.000 0.220 553 S C 1.779 176.382 174.600 0.005 0.000 0.951 553 S CA 0.363 58.566 58.200 0.005 0.000 0.932 553 S CB 0.200 63.402 63.200 0.004 0.000 0.777 553 S HN 0.959 nan 8.310 nan 0.000 0.508 554 A N 2.798 125.618 122.820 -0.000 0.000 1.849 554 A HA 0.035 4.357 4.320 0.003 0.000 0.216 554 A C 2.323 179.910 177.584 0.004 0.000 1.225 554 A CA 1.820 53.856 52.037 -0.001 0.000 0.653 554 A CB -1.725 17.272 19.000 -0.005 0.000 0.844 554 A HN 0.646 nan 8.150 nan 0.000 0.453 555 G N -1.385 107.418 108.800 0.004 0.000 2.484 555 G HA2 0.106 4.068 3.960 0.003 0.000 0.218 555 G HA3 0.106 4.068 3.960 0.003 0.000 0.218 555 G C 1.239 176.145 174.900 0.011 0.000 1.130 555 G CA 1.206 46.310 45.100 0.007 0.000 0.784 555 G HN 0.407 nan 8.290 nan 0.000 0.543 556 I N -0.210 120.368 120.570 0.014 0.000 2.315 556 I HA 0.191 4.363 4.170 0.003 0.000 0.233 556 I C 1.438 177.568 176.117 0.021 0.000 1.067 556 I CA 0.112 61.423 61.300 0.019 0.000 1.376 556 I CB -0.412 37.603 38.000 0.024 0.000 1.143 556 I HN -0.102 nan 8.210 nan 0.000 0.421 557 R N 3.547 124.062 120.500 0.026 0.000 2.442 557 R HA 0.244 4.586 4.340 0.003 0.000 0.291 557 R C -1.146 175.167 176.300 0.022 0.000 1.069 557 R CA 0.336 56.454 56.100 0.030 0.000 1.022 557 R CB 0.023 30.350 30.300 0.046 0.000 0.976 557 R HN 0.346 nan 8.270 nan 0.000 0.443 558 K N 3.013 123.425 120.400 0.019 0.000 2.557 558 K HA 0.148 4.470 4.320 0.003 0.000 0.257 558 K C -1.324 175.283 176.600 0.012 0.000 0.933 558 K CA -0.827 55.468 56.287 0.014 0.000 0.820 558 K CB 2.384 34.890 32.500 0.011 0.000 1.330 558 K HN 0.299 nan 8.250 nan 0.000 0.432 559 V N 5.346 125.267 119.914 0.011 0.000 2.405 559 V HA 0.232 4.354 4.120 0.003 0.000 0.264 559 V C 0.012 176.110 176.094 0.007 0.000 1.048 559 V CA -0.304 62.002 62.300 0.009 0.000 0.966 559 V CB -0.023 31.805 31.823 0.009 0.000 1.015 559 V HN 0.575 nan 8.190 nan 0.000 0.477 560 L N 0.000 121.227 121.223 0.006 0.000 2.949 560 L HA 0.000 4.342 4.340 0.003 0.000 0.249 560 L CA 0.000 54.843 54.840 0.005 0.000 0.813 560 L CB 0.000 42.062 42.059 0.005 0.000 0.961 560 L HN 0.000 nan 8.230 nan 0.000 0.502