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_I 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 0.000 177.379 177.300 0.132 0.000 1.155 1 P CA 0.000 63.166 63.100 0.110 0.000 0.800 1 P CB 0.000 31.770 31.700 0.117 0.000 0.726 2 I N -0.123 120.519 120.570 0.119 0.000 3.078 2 I HA 0.616 4.785 4.170 -0.002 0.000 0.318 2 I C 1.070 177.270 176.117 0.138 0.000 1.016 2 I CA -0.594 60.789 61.300 0.140 0.000 1.130 2 I CB 0.725 38.801 38.000 0.126 0.000 1.397 2 I HN 0.425 nan 8.210 nan 0.000 0.570 3 S N 2.072 117.867 115.700 0.159 0.000 2.610 3 S HA 0.459 4.928 4.470 -0.002 0.000 0.273 3 S C -1.762 172.928 174.600 0.150 0.000 1.274 3 S CA -1.178 57.125 58.200 0.172 0.000 1.023 3 S CB 0.674 63.997 63.200 0.205 0.000 0.962 3 S HN 0.602 nan 8.310 nan 0.000 0.523 4 P HA 0.228 nan 4.420 nan 0.000 0.261 4 P C -0.048 177.379 177.300 0.211 0.000 1.352 4 P CA -0.183 62.979 63.100 0.104 0.000 0.891 4 P CB -0.168 31.507 31.700 -0.042 0.000 1.383 5 I N 0.620 121.371 120.570 0.301 0.000 2.441 5 I HA 0.125 4.294 4.170 -0.002 0.000 0.287 5 I C 0.390 176.605 176.117 0.163 0.000 1.049 5 I CA -0.926 60.553 61.300 0.298 0.000 1.381 5 I CB 0.334 38.450 38.000 0.193 0.000 1.409 5 I HN -0.155 nan 8.210 nan 0.000 0.523 6 E N 4.848 125.130 120.200 0.138 0.000 2.502 6 E HA 0.015 4.364 4.350 -0.002 0.000 0.261 6 E C -0.014 176.632 176.600 0.076 0.000 0.974 6 E CA 0.358 56.815 56.400 0.094 0.000 0.936 6 E CB 0.155 29.901 29.700 0.077 0.000 0.926 6 E HN 0.727 nan 8.360 nan 0.000 0.459 7 T N -0.970 113.631 114.554 0.078 0.000 2.918 7 T HA 0.214 4.563 4.350 -0.002 0.000 0.302 7 T C 0.201 174.942 174.700 0.069 0.000 1.045 7 T CA -1.010 61.137 62.100 0.079 0.000 1.114 7 T CB 0.861 69.783 68.868 0.089 0.000 0.965 7 T HN 0.109 nan 8.240 nan 0.000 0.540 8 V N 5.508 125.467 119.914 0.074 0.000 2.432 8 V HA 0.322 4.441 4.120 -0.002 0.000 0.271 8 V C -1.664 174.480 176.094 0.083 0.000 1.046 8 V CA -1.808 60.535 62.300 0.072 0.000 0.945 8 V CB 0.613 32.486 31.823 0.083 0.000 0.992 8 V HN 0.869 nan 8.190 nan 0.000 0.471 9 P HA 0.180 nan 4.420 nan 0.000 0.266 9 P C -0.760 176.540 177.300 0.000 0.000 1.215 9 P CA 0.248 63.369 63.100 0.035 0.000 0.763 9 P CB 1.167 32.878 31.700 0.019 0.000 0.806 10 V N 5.015 124.913 119.914 -0.027 0.000 2.823 10 V HA 0.497 4.616 4.120 -0.002 0.000 0.312 10 V C 0.286 176.259 176.094 -0.202 0.000 1.072 10 V CA -0.560 61.639 62.300 -0.168 0.000 0.937 10 V CB 2.459 34.127 31.823 -0.258 0.000 1.013 10 V HN 0.512 nan 8.190 nan 0.000 0.430 11 K N 2.634 122.897 120.400 -0.228 0.000 2.509 11 K HA 0.689 5.008 4.320 -0.002 0.000 0.266 11 K C -1.537 175.052 176.600 -0.018 0.000 0.987 11 K CA -0.872 55.385 56.287 -0.049 0.000 0.868 11 K CB 2.607 35.088 32.500 -0.032 0.000 1.421 11 K HN 0.394 nan 8.250 nan 0.000 0.444 12 L N 1.548 122.819 121.223 0.080 0.000 2.399 12 L HA 0.384 4.723 4.340 -0.002 0.000 0.265 12 L C 0.156 177.020 176.870 -0.010 0.000 1.089 12 L CA -0.763 54.102 54.840 0.040 0.000 0.802 12 L CB 0.666 42.681 42.059 -0.072 0.000 1.180 12 L HN 0.369 nan 8.230 nan 0.000 0.454 13 K N 1.574 121.965 120.400 -0.015 0.000 2.382 13 K HA 0.176 4.494 4.320 -0.002 0.000 0.275 13 K C -2.275 174.317 176.600 -0.012 0.000 1.009 13 K CA -1.503 54.772 56.287 -0.020 0.000 0.970 13 K CB 0.055 32.547 32.500 -0.012 0.000 0.934 13 K HN 0.250 nan 8.250 nan 0.000 0.479 14 P HA -0.135 nan 4.420 nan 0.000 0.263 14 P C 0.638 177.941 177.300 0.006 0.000 1.175 14 P CA 1.085 64.185 63.100 -0.000 0.000 0.761 14 P CB 0.419 32.117 31.700 -0.003 0.000 0.794 15 G N 1.761 110.569 108.800 0.014 0.000 2.234 15 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.260 15 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.260 15 G C 0.126 175.038 174.900 0.020 0.000 0.987 15 G CA 0.016 45.127 45.100 0.019 0.000 0.625 15 G HN 0.476 nan 8.290 nan 0.000 0.532 16 M N 0.547 120.153 119.600 0.009 0.000 2.363 16 M HA 0.585 5.064 4.480 -0.002 0.000 0.343 16 M C -0.071 176.218 176.300 -0.017 0.000 1.165 16 M CA -0.664 54.637 55.300 0.000 0.000 1.046 16 M CB 1.588 34.181 32.600 -0.012 0.000 1.648 16 M HN 0.198 nan 8.290 nan 0.000 0.452 17 D N 0.791 121.190 120.400 -0.001 0.000 2.592 17 D HA 0.598 5.237 4.640 -0.002 0.000 0.259 17 D C 0.096 176.329 176.300 -0.112 0.000 1.144 17 D CA -0.181 53.829 54.000 0.017 0.000 1.080 17 D CB 1.283 42.180 40.800 0.161 0.000 1.225 17 D HN 0.639 nan 8.370 nan 0.000 0.619 18 G N -0.411 108.298 108.800 -0.151 0.000 2.712 18 G HA2 0.332 4.291 3.960 -0.002 0.000 0.258 18 G HA3 0.332 4.291 3.960 -0.002 0.000 0.258 18 G C -2.203 172.712 174.900 0.025 0.000 1.241 18 G CA -0.712 44.120 45.100 -0.448 0.000 0.923 18 G HN 0.492 nan 8.290 nan 0.000 0.548 19 P HA 0.354 nan 4.420 nan 0.000 0.288 19 P C -1.117 176.366 177.300 0.304 0.000 1.267 19 P CA -0.467 62.744 63.100 0.185 0.000 0.815 19 P CB 1.609 33.410 31.700 0.167 0.000 0.989 20 K N 1.715 122.249 120.400 0.224 0.000 3.206 20 K HA 0.308 4.627 4.320 -0.002 0.000 0.180 20 K C -0.520 176.154 176.600 0.123 0.000 1.088 20 K CA -0.525 55.871 56.287 0.182 0.000 0.872 20 K CB 1.376 33.965 32.500 0.149 0.000 0.976 20 K HN 0.197 nan 8.250 nan 0.000 0.564 21 V N 1.013 120.999 119.914 0.120 0.000 2.394 21 V HA 0.278 4.397 4.120 -0.002 0.000 0.282 21 V C -0.135 175.995 176.094 0.059 0.000 1.031 21 V CA -0.611 61.745 62.300 0.094 0.000 0.881 21 V CB 1.258 33.145 31.823 0.107 0.000 0.982 21 V HN 0.390 nan 8.190 nan 0.000 0.451 22 K N 4.346 124.778 120.400 0.053 0.000 2.276 22 K HA 0.177 4.496 4.320 -0.002 0.000 0.259 22 K C 0.018 176.604 176.600 -0.024 0.000 1.001 22 K CA -0.396 55.906 56.287 0.025 0.000 0.927 22 K CB 0.506 33.030 32.500 0.040 0.000 0.969 22 K HN 0.744 nan 8.250 nan 0.000 0.490 23 Q N 2.756 122.516 119.800 -0.065 0.000 2.304 23 Q HA 0.070 4.409 4.340 -0.002 0.000 0.260 23 Q C -1.069 174.890 176.000 -0.069 0.000 0.965 23 Q CA -0.061 55.631 55.803 -0.184 0.000 0.898 23 Q CB 0.453 29.112 28.738 -0.131 0.000 1.196 23 Q HN 0.462 nan 8.270 nan 0.000 0.402 24 W N 4.495 125.810 121.300 0.024 0.000 2.298 24 W HA 0.598 5.257 4.660 -0.002 0.000 0.358 24 W C -2.263 174.258 176.519 0.004 0.000 1.241 24 W CA -2.809 54.538 57.345 0.004 0.000 1.385 24 W CB -1.111 28.336 29.460 -0.022 0.000 1.225 24 W HN 0.439 nan 8.180 nan 0.000 0.654 25 P HA 0.024 nan 4.420 nan 0.000 0.260 25 P C -0.714 176.757 177.300 0.284 0.000 1.185 25 P CA 0.667 63.906 63.100 0.232 0.000 0.763 25 P CB 0.486 32.260 31.700 0.124 0.000 0.776 26 L N 2.638 123.978 121.223 0.195 0.000 2.342 26 L HA 0.366 4.705 4.340 -0.002 0.000 0.271 26 L C 0.854 177.771 176.870 0.078 0.000 1.008 26 L CA -0.923 54.017 54.840 0.166 0.000 0.818 26 L CB 1.565 43.711 42.059 0.144 0.000 1.296 26 L HN 0.184 nan 8.230 nan 0.000 0.427 27 T N 0.758 115.344 114.554 0.054 0.000 2.871 27 T HA -0.068 4.281 4.350 -0.002 0.000 0.296 27 T C 1.181 175.876 174.700 -0.008 0.000 0.998 27 T CA 0.267 62.376 62.100 0.015 0.000 1.162 27 T CB 0.692 69.559 68.868 -0.001 0.000 0.947 27 T HN 0.732 nan 8.240 nan 0.000 0.536 28 E N 2.533 122.731 120.200 -0.004 0.000 2.097 28 E HA -0.247 4.102 4.350 -0.002 0.000 0.196 28 E C 1.997 178.575 176.600 -0.037 0.000 1.000 28 E CA 1.218 57.610 56.400 -0.013 0.000 0.804 28 E CB 0.065 29.762 29.700 -0.004 0.000 0.740 28 E HN 0.726 nan 8.360 nan 0.000 0.454 29 E N 1.380 121.558 120.200 -0.038 0.000 2.031 29 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 29 E C 2.036 178.547 176.600 -0.148 0.000 0.994 29 E CA 1.459 57.825 56.400 -0.056 0.000 0.800 29 E CB -0.205 29.485 29.700 -0.017 0.000 0.752 29 E HN 0.201 nan 8.360 nan 0.000 0.447 30 K N 0.370 120.654 120.400 -0.194 0.000 2.032 30 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 30 K C 2.501 178.915 176.600 -0.310 0.000 1.048 30 K CA 1.647 57.703 56.287 -0.386 0.000 0.927 30 K CB -0.305 32.035 32.500 -0.268 0.000 0.712 30 K HN 0.162 nan 8.250 nan 0.000 0.441 31 I N 1.121 121.601 120.570 -0.150 0.000 2.143 31 I HA -0.398 3.771 4.170 -0.002 0.000 0.245 31 I C 2.368 178.414 176.117 -0.118 0.000 1.068 31 I CA 1.415 62.659 61.300 -0.094 0.000 1.326 31 I CB -0.428 37.549 38.000 -0.040 0.000 1.028 31 I HN 0.209 nan 8.210 nan 0.000 0.412 32 K N 1.155 121.479 120.400 -0.128 0.000 2.032 32 K HA -0.263 4.056 4.320 -0.002 0.000 0.218 32 K C 2.111 178.624 176.600 -0.144 0.000 1.054 32 K CA 2.144 58.366 56.287 -0.109 0.000 0.941 32 K CB -0.729 31.714 32.500 -0.096 0.000 0.720 32 K HN 0.381 nan 8.250 nan 0.000 0.449 33 A N 0.155 122.809 122.820 -0.277 0.000 1.869 33 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 33 A C 2.159 179.631 177.584 -0.186 0.000 1.203 33 A CA 2.264 54.102 52.037 -0.332 0.000 0.638 33 A CB -0.945 17.537 19.000 -0.864 0.000 0.831 33 A HN 0.270 nan 8.150 nan 0.000 0.450 34 L N -0.455 120.665 121.223 -0.172 0.000 2.017 34 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 34 L C 2.562 179.399 176.870 -0.054 0.000 1.073 34 L CA 1.656 56.442 54.840 -0.090 0.000 0.745 34 L CB -0.831 41.203 42.059 -0.042 0.000 0.894 34 L HN 0.241 nan 8.230 nan 0.000 0.432 35 V N -0.301 119.592 119.914 -0.035 0.000 2.392 35 V HA -0.314 3.805 4.120 -0.002 0.000 0.249 35 V C 2.492 178.569 176.094 -0.028 0.000 1.059 35 V CA 1.994 64.293 62.300 -0.001 0.000 1.051 35 V CB -0.784 31.040 31.823 0.002 0.000 0.658 35 V HN 0.615 nan 8.190 nan 0.000 0.455 36 E N 0.488 120.659 120.200 -0.049 0.000 2.017 36 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 36 E C 2.319 178.875 176.600 -0.073 0.000 0.997 36 E CA 1.842 58.214 56.400 -0.047 0.000 0.804 36 E CB -0.132 29.546 29.700 -0.036 0.000 0.757 36 E HN 0.410 nan 8.360 nan 0.000 0.448 37 I N 1.551 122.065 120.570 -0.093 0.000 2.151 37 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 37 I C 2.715 178.707 176.117 -0.208 0.000 1.080 37 I CA 1.028 62.242 61.300 -0.144 0.000 1.339 37 I CB -1.476 36.438 38.000 -0.143 0.000 1.039 37 I HN 0.415 nan 8.210 nan 0.000 0.409 38 C N 0.420 119.589 119.300 -0.219 0.000 2.419 38 C HA -0.111 4.348 4.460 -0.002 0.000 0.283 38 C C 2.852 177.641 174.990 -0.334 0.000 1.373 38 C CA 1.150 59.927 59.018 -0.401 0.000 1.781 38 C CB -1.305 26.121 27.740 -0.523 0.000 1.886 38 C HN 0.541 nan 8.230 nan 0.000 0.520 39 T N 0.079 114.545 114.554 -0.146 0.000 2.904 39 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 39 T C 1.775 176.426 174.700 -0.082 0.000 1.059 39 T CA 1.216 63.280 62.100 -0.061 0.000 1.137 39 T CB -0.147 68.708 68.868 -0.021 0.000 0.879 39 T HN 0.701 nan 8.240 nan 0.000 0.467 40 E N 1.234 121.363 120.200 -0.119 0.000 2.016 40 E HA -0.037 4.312 4.350 -0.002 0.000 0.190 40 E C 2.072 178.585 176.600 -0.144 0.000 0.985 40 E CA 0.672 57.001 56.400 -0.119 0.000 0.802 40 E CB -0.170 29.447 29.700 -0.138 0.000 0.762 40 E HN 0.402 nan 8.360 nan 0.000 0.448 41 L N 1.051 122.143 121.223 -0.218 0.000 2.349 41 L HA -0.169 4.170 4.340 -0.002 0.000 0.220 41 L C 2.556 179.333 176.870 -0.155 0.000 1.130 41 L CA 1.061 55.762 54.840 -0.232 0.000 0.791 41 L CB -0.504 41.341 42.059 -0.356 0.000 0.918 41 L HN 0.230 nan 8.230 nan 0.000 0.444 42 E N 1.856 121.970 120.200 -0.142 0.000 2.016 42 E HA -0.226 4.123 4.350 -0.002 0.000 0.190 42 E C 2.111 178.702 176.600 -0.014 0.000 0.985 42 E CA 1.742 58.112 56.400 -0.050 0.000 0.802 42 E CB -0.125 29.583 29.700 0.012 0.000 0.762 42 E HN 0.470 nan 8.360 nan 0.000 0.448 43 K N 0.346 120.734 120.400 -0.020 0.000 2.147 43 K HA -0.155 4.164 4.320 -0.002 0.000 0.205 43 K C 1.802 178.400 176.600 -0.002 0.000 1.049 43 K CA 1.740 58.024 56.287 -0.006 0.000 0.936 43 K CB -0.250 32.244 32.500 -0.009 0.000 0.722 43 K HN 0.176 nan 8.250 nan 0.000 0.446 44 E N 0.225 120.415 120.200 -0.018 0.000 2.418 44 E HA -0.016 4.333 4.350 -0.002 0.000 0.197 44 E C 0.790 177.404 176.600 0.023 0.000 1.026 44 E CA 0.414 56.813 56.400 -0.001 0.000 0.862 44 E CB -0.015 29.670 29.700 -0.026 0.000 0.799 44 E HN 0.676 nan 8.360 nan 0.000 0.518 45 G N 1.791 110.601 108.800 0.016 0.000 2.143 45 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.248 45 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.248 45 G C 0.768 175.699 174.900 0.052 0.000 0.991 45 G CA 0.743 45.865 45.100 0.036 0.000 0.689 45 G HN 0.257 nan 8.290 nan 0.000 0.522 46 K N -0.509 119.912 120.400 0.036 0.000 2.167 46 K HA 0.301 4.620 4.320 -0.002 0.000 0.203 46 K C 1.595 178.226 176.600 0.052 0.000 1.052 46 K CA 1.364 57.699 56.287 0.081 0.000 0.956 46 K CB 0.153 32.700 32.500 0.078 0.000 0.735 46 K HN 0.822 nan 8.250 nan 0.000 0.451 47 I N -3.860 116.698 120.570 -0.021 0.000 3.322 47 I HA 0.456 4.625 4.170 -0.002 0.000 0.313 47 I C -1.064 175.088 176.117 0.059 0.000 1.129 47 I CA -1.063 60.228 61.300 -0.015 0.000 0.963 47 I CB 2.490 40.399 38.000 -0.151 0.000 1.273 47 I HN -0.335 nan 8.210 nan 0.000 0.473 48 S N 0.592 116.368 115.700 0.127 0.000 2.536 48 S HA 0.386 4.855 4.470 -0.002 0.000 0.271 48 S C -0.994 173.690 174.600 0.140 0.000 1.134 48 S CA -0.820 57.456 58.200 0.127 0.000 0.897 48 S CB 1.948 65.189 63.200 0.069 0.000 1.094 48 S HN 0.659 nan 8.310 nan 0.000 0.473 49 K N 2.293 122.725 120.400 0.053 0.000 2.295 49 K HA 0.491 4.810 4.320 -0.002 0.000 0.270 49 K C -0.464 176.057 176.600 -0.131 0.000 1.011 49 K CA -0.299 55.883 56.287 -0.174 0.000 0.953 49 K CB 0.251 32.617 32.500 -0.223 0.000 0.956 49 K HN 0.674 nan 8.250 nan 0.000 0.477 50 I N -0.463 119.995 120.570 -0.187 0.000 2.892 50 I HA 0.553 4.722 4.170 -0.002 0.000 0.306 50 I C 0.354 176.393 176.117 -0.129 0.000 1.078 50 I CA -1.288 59.938 61.300 -0.124 0.000 1.032 50 I CB 1.851 39.794 38.000 -0.096 0.000 1.229 50 I HN 0.638 nan 8.210 nan 0.000 0.435 51 G N 2.333 111.076 108.800 -0.095 0.000 2.611 51 G HA2 0.404 4.363 3.960 -0.002 0.000 0.273 51 G HA3 0.404 4.363 3.960 -0.002 0.000 0.273 51 G C -2.006 172.838 174.900 -0.093 0.000 1.305 51 G CA -1.009 44.038 45.100 -0.089 0.000 1.010 51 G HN 0.569 nan 8.290 nan 0.000 0.509 52 P HA -0.044 nan 4.420 nan 0.000 0.217 52 P C 1.835 179.084 177.300 -0.086 0.000 1.151 52 P CA 1.258 64.309 63.100 -0.081 0.000 0.828 52 P CB 0.139 31.798 31.700 -0.068 0.000 0.788 53 E N -0.019 120.132 120.200 -0.081 0.000 2.130 53 E HA -0.211 4.137 4.350 -0.002 0.000 0.196 53 E C 0.742 177.265 176.600 -0.129 0.000 0.998 53 E CA 1.063 57.409 56.400 -0.090 0.000 0.806 53 E CB -1.774 27.883 29.700 -0.072 0.000 0.738 53 E HN 0.209 nan 8.360 nan 0.000 0.459 54 N N 3.109 121.733 118.700 -0.127 0.000 2.423 54 N HA -0.006 4.733 4.740 -0.002 0.000 0.275 54 N C -1.520 173.856 175.510 -0.223 0.000 1.283 54 N CA -0.822 52.128 53.050 -0.168 0.000 0.932 54 N CB 0.950 39.385 38.487 -0.086 0.000 1.185 54 N HN 0.067 nan 8.380 nan 0.000 0.483 55 P HA 0.004 nan 4.420 nan 0.000 0.249 55 P C -0.557 176.559 177.300 -0.307 0.000 1.229 55 P CA 0.391 63.269 63.100 -0.372 0.000 0.788 55 P CB 0.107 31.553 31.700 -0.425 0.000 1.072 56 Y N 0.870 121.183 120.300 0.022 0.000 2.335 56 Y HA 0.558 5.107 4.550 -0.002 0.000 0.323 56 Y C 0.996 176.930 175.900 0.057 0.000 1.224 56 Y CA -0.715 57.422 58.100 0.062 0.000 1.241 56 Y CB 0.439 38.952 38.460 0.090 0.000 1.235 56 Y HN -0.094 nan 8.280 nan 0.000 0.492 57 N N -1.146 117.713 118.700 0.264 0.000 3.043 57 N HA 0.586 5.325 4.740 -0.002 0.000 0.243 57 N C -2.055 173.552 175.510 0.162 0.000 1.347 57 N CA -0.549 52.606 53.050 0.175 0.000 0.896 57 N CB 1.849 40.389 38.487 0.088 0.000 1.501 57 N HN 0.567 nan 8.380 nan 0.000 0.504 58 T N 1.913 116.531 114.554 0.107 0.000 3.172 58 T HA 0.441 4.790 4.350 -0.002 0.000 0.320 58 T C -3.001 171.609 174.700 -0.150 0.000 1.085 58 T CA -0.670 61.432 62.100 0.003 0.000 1.052 58 T CB 2.150 71.007 68.868 -0.019 0.000 1.107 58 T HN 0.390 nan 8.240 nan 0.000 0.458 59 P HA 0.227 nan 4.420 nan 0.000 0.265 59 P C -0.239 176.702 177.300 -0.597 0.000 1.193 59 P CA -0.188 62.466 63.100 -0.744 0.000 0.765 59 P CB 0.655 31.462 31.700 -1.488 0.000 0.823 60 V N 1.109 120.769 119.914 -0.424 0.000 3.158 60 V HA 0.924 5.043 4.120 -0.002 0.000 0.315 60 V C -0.565 175.688 176.094 0.265 0.000 1.148 60 V CA -0.842 61.415 62.300 -0.071 0.000 1.042 60 V CB 1.665 33.413 31.823 -0.124 0.000 1.101 60 V HN 0.621 nan 8.190 nan 0.000 0.448 61 F N -1.620 118.318 119.950 -0.019 0.000 2.842 61 F HA 0.966 5.491 4.527 -0.002 0.000 0.319 61 F C -0.635 175.207 175.800 0.070 0.000 1.159 61 F CA -0.934 57.124 58.000 0.097 0.000 0.902 61 F CB 0.503 39.682 39.000 0.299 0.000 1.311 61 F HN 1.016 nan 8.300 nan 0.000 0.453 62 A N 1.243 124.140 122.820 0.128 0.000 2.350 62 A HA 0.940 5.259 4.320 -0.002 0.000 0.318 62 A C -1.480 176.268 177.584 0.275 0.000 1.132 62 A CA -0.965 51.110 52.037 0.064 0.000 0.811 62 A CB 1.631 20.605 19.000 -0.042 0.000 1.313 62 A HN 1.216 nan 8.150 nan 0.000 0.454 63 I N -0.207 120.577 120.570 0.356 0.000 2.918 63 I HA 0.326 4.495 4.170 -0.002 0.000 0.301 63 I C -0.914 175.373 176.117 0.283 0.000 1.312 63 I CA -0.842 60.675 61.300 0.362 0.000 1.007 63 I CB 2.069 40.182 38.000 0.188 0.000 1.281 63 I HN 0.663 nan 8.210 nan 0.000 0.440 64 K N 5.130 125.550 120.400 0.032 0.000 2.326 64 K HA 0.265 4.584 4.320 -0.002 0.000 0.275 64 K C -0.433 176.067 176.600 -0.166 0.000 1.018 64 K CA -0.386 55.718 56.287 -0.305 0.000 0.962 64 K CB 0.980 33.247 32.500 -0.389 0.000 0.953 64 K HN 0.489 nan 8.250 nan 0.000 0.475 65 K N 1.455 121.733 120.400 -0.203 0.000 2.761 65 K HA 0.107 4.426 4.320 -0.002 0.000 0.286 65 K C 1.448 177.977 176.600 -0.118 0.000 1.019 65 K CA -0.758 55.455 56.287 -0.123 0.000 1.070 65 K CB 0.264 32.701 32.500 -0.105 0.000 1.387 65 K HN 0.219 nan 8.250 nan 0.000 0.509 66 K N 1.253 121.602 120.400 -0.086 0.000 1.978 66 K HA -0.155 4.164 4.320 -0.002 0.000 0.214 66 K C 1.811 178.362 176.600 -0.081 0.000 1.049 66 K CA 1.963 58.207 56.287 -0.071 0.000 0.939 66 K CB -0.688 31.786 32.500 -0.044 0.000 0.721 66 K HN 0.389 nan 8.250 nan 0.000 0.441 67 N N 0.122 118.773 118.700 -0.080 0.000 2.223 67 N HA -0.098 4.641 4.740 -0.002 0.000 0.185 67 N C 0.547 175.984 175.510 -0.123 0.000 1.016 67 N CA 1.145 54.145 53.050 -0.084 0.000 0.863 67 N CB 0.051 38.495 38.487 -0.072 0.000 0.983 67 N HN 0.119 nan 8.380 nan 0.000 0.429 68 S N -3.125 112.466 115.700 -0.182 0.000 2.596 68 S HA -0.164 4.305 4.470 -0.002 0.000 0.260 68 S C 0.974 175.381 174.600 -0.321 0.000 1.282 68 S CA 1.284 59.322 58.200 -0.271 0.000 1.357 68 S CB -1.866 61.216 63.200 -0.197 0.000 1.674 68 S HN 0.471 nan 8.310 nan 0.000 0.641 69 T N 1.091 115.510 114.554 -0.225 0.000 3.129 69 T HA 0.223 4.572 4.350 -0.002 0.000 0.251 69 T C 0.659 175.229 174.700 -0.216 0.000 1.117 69 T CA 0.572 62.564 62.100 -0.179 0.000 1.034 69 T CB 0.073 68.885 68.868 -0.093 0.000 0.968 69 T HN 0.368 nan 8.240 nan 0.000 0.526 70 R N -1.235 119.066 120.500 -0.332 0.000 2.869 70 R HA 0.568 4.906 4.340 -0.002 0.000 0.263 70 R C -1.752 174.231 176.300 -0.527 0.000 1.066 70 R CA -0.875 55.050 56.100 -0.291 0.000 0.960 70 R CB 1.625 31.865 30.300 -0.101 0.000 1.221 70 R HN 0.174 nan 8.270 nan 0.000 0.474 71 W N 0.149 121.430 121.300 -0.031 0.000 2.850 71 W HA 0.580 5.238 4.660 -0.002 0.000 0.349 71 W C -0.421 176.068 176.519 -0.049 0.000 1.133 71 W CA -0.683 56.642 57.345 -0.034 0.000 1.117 71 W CB 1.118 30.561 29.460 -0.029 0.000 1.442 71 W HN 0.204 nan 8.180 nan 0.000 0.575 72 R N 2.304 122.941 120.500 0.228 0.000 2.532 72 R HA 0.346 4.685 4.340 -0.002 0.000 0.297 72 R C -0.853 175.471 176.300 0.039 0.000 0.984 72 R CA -0.802 55.354 56.100 0.093 0.000 0.884 72 R CB 1.498 31.819 30.300 0.035 0.000 1.182 72 R HN 0.573 nan 8.270 nan 0.000 0.442 73 K N 5.387 125.797 120.400 0.017 0.000 2.298 73 K HA 0.249 4.567 4.320 -0.002 0.000 0.280 73 K C -1.146 175.355 176.600 -0.166 0.000 1.032 73 K CA -0.159 56.085 56.287 -0.070 0.000 0.958 73 K CB 0.622 33.102 32.500 -0.034 0.000 0.978 73 K HN 0.532 nan 8.250 nan 0.000 0.472 74 L N 4.469 125.424 121.223 -0.446 0.000 2.410 74 L HA 0.407 4.746 4.340 -0.002 0.000 0.270 74 L C -0.989 175.514 176.870 -0.612 0.000 0.983 74 L CA -1.297 53.158 54.840 -0.642 0.000 0.822 74 L CB 2.143 43.534 42.059 -1.112 0.000 1.285 74 L HN 0.371 nan 8.230 nan 0.000 0.409 75 V N 0.836 120.517 119.914 -0.389 0.000 2.435 75 V HA 0.183 4.302 4.120 -0.002 0.000 0.290 75 V C -0.130 175.846 176.094 -0.196 0.000 1.030 75 V CA -0.450 61.579 62.300 -0.452 0.000 0.881 75 V CB 1.871 33.050 31.823 -1.072 0.000 0.983 75 V HN 0.652 nan 8.190 nan 0.000 0.445 76 D N 3.222 123.617 120.400 -0.008 0.000 2.994 76 D HA 0.163 4.802 4.640 -0.002 0.000 0.240 76 D C 0.764 177.122 176.300 0.098 0.000 1.195 76 D CA -0.280 53.836 54.000 0.193 0.000 0.957 76 D CB -0.272 40.743 40.800 0.359 0.000 1.105 76 D HN 0.396 nan 8.370 nan 0.000 0.477 77 F N 0.610 120.655 119.950 0.159 0.000 2.724 77 F HA 0.051 4.577 4.527 -0.002 0.000 0.297 77 F C 2.122 178.023 175.800 0.168 0.000 1.200 77 F CA 0.252 58.341 58.000 0.149 0.000 1.468 77 F CB -0.285 38.824 39.000 0.182 0.000 1.116 77 F HN 0.189 nan 8.300 nan 0.000 0.599 78 R N -0.059 120.623 120.500 0.304 0.000 2.133 78 R HA -0.250 4.089 4.340 -0.002 0.000 0.247 78 R C 2.040 178.462 176.300 0.204 0.000 1.151 78 R CA 1.667 57.902 56.100 0.225 0.000 0.971 78 R CB -0.241 30.166 30.300 0.178 0.000 0.866 78 R HN 0.155 nan 8.270 nan 0.000 0.447 79 E N 0.463 120.792 120.200 0.215 0.000 2.158 79 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 79 E C 1.631 178.339 176.600 0.180 0.000 0.982 79 E CA 0.580 57.085 56.400 0.176 0.000 0.823 79 E CB -0.045 29.755 29.700 0.166 0.000 0.766 79 E HN 0.152 nan 8.360 nan 0.000 0.468 80 L N 0.704 122.080 121.223 0.255 0.000 2.068 80 L HA -0.022 4.317 4.340 -0.002 0.000 0.204 80 L C 1.478 178.491 176.870 0.237 0.000 1.076 80 L CA 1.586 56.551 54.840 0.210 0.000 0.753 80 L CB -0.687 41.494 42.059 0.202 0.000 0.910 80 L HN 0.043 nan 8.230 nan 0.000 0.439 81 N N 0.380 119.253 118.700 0.288 0.000 2.258 81 N HA -0.215 4.524 4.740 -0.002 0.000 0.187 81 N C 1.631 177.221 175.510 0.133 0.000 1.012 81 N CA 1.484 54.662 53.050 0.212 0.000 0.870 81 N CB -0.211 38.372 38.487 0.159 0.000 0.977 81 N HN 0.536 nan 8.380 nan 0.000 0.434 82 K N 0.662 121.134 120.400 0.120 0.000 2.155 82 K HA 0.027 4.346 4.320 -0.002 0.000 0.203 82 K C 1.586 178.226 176.600 0.066 0.000 1.052 82 K CA 0.758 57.094 56.287 0.081 0.000 0.948 82 K CB 0.049 32.594 32.500 0.076 0.000 0.728 82 K HN 0.234 nan 8.250 nan 0.000 0.448 83 R N 0.520 121.063 120.500 0.072 0.000 2.317 83 R HA 0.101 4.440 4.340 -0.002 0.000 0.208 83 R C 0.116 176.446 176.300 0.051 0.000 0.914 83 R CA 0.216 56.337 56.100 0.035 0.000 1.060 83 R CB 0.353 30.649 30.300 -0.006 0.000 1.015 83 R HN -0.074 nan 8.270 nan 0.000 0.498 84 T N 2.695 117.325 114.554 0.127 0.000 2.799 84 T HA 0.084 4.433 4.350 -0.002 0.000 0.286 84 T C -0.048 174.696 174.700 0.074 0.000 0.973 84 T CA -0.660 61.559 62.100 0.198 0.000 1.035 84 T CB 1.429 70.554 68.868 0.429 0.000 0.932 84 T HN 0.251 nan 8.240 nan 0.000 0.469 85 Q N 2.326 122.109 119.800 -0.029 0.000 2.379 85 Q HA -0.007 4.332 4.340 -0.002 0.000 0.320 85 Q C -0.932 174.923 176.000 -0.243 0.000 1.153 85 Q CA 0.112 55.806 55.803 -0.182 0.000 0.993 85 Q CB 0.063 28.598 28.738 -0.338 0.000 1.265 85 Q HN 0.488 nan 8.270 nan 0.000 0.423 86 D N 0.871 121.134 120.400 -0.228 0.000 2.329 86 D HA 0.426 5.065 4.640 -0.002 0.000 0.246 86 D C -1.004 175.093 176.300 -0.338 0.000 1.111 86 D CA -0.015 53.906 54.000 -0.132 0.000 0.941 86 D CB 0.433 41.205 40.800 -0.047 0.000 1.169 86 D HN 0.363 nan 8.370 nan 0.000 0.441 87 F N 0.061 119.941 119.950 -0.117 0.000 2.577 87 F HA 0.344 4.870 4.527 -0.002 0.000 0.318 87 F C -0.472 175.316 175.800 -0.020 0.000 1.065 87 F CA -1.204 56.737 58.000 -0.099 0.000 0.929 87 F CB 1.384 40.253 39.000 -0.219 0.000 1.237 87 F HN 0.277 nan 8.300 nan 0.000 0.468 88 W N 4.101 125.434 121.300 0.055 0.000 2.335 88 W HA 0.315 4.974 4.660 -0.001 0.000 0.307 88 W C -0.689 175.836 176.519 0.010 0.000 1.117 88 W CA -0.665 56.685 57.345 0.009 0.000 1.228 88 W CB 1.055 30.504 29.460 -0.019 0.000 1.240 88 W HN 0.504 nan 8.180 nan 0.000 0.468 89 E N 3.650 123.485 120.200 -0.609 0.000 2.384 89 E HA -0.052 4.296 4.350 -0.002 0.000 0.266 89 E C 0.547 176.960 176.600 -0.312 0.000 1.012 89 E CA 0.010 56.169 56.400 -0.403 0.000 0.901 89 E CB 2.417 31.873 29.700 -0.407 0.000 0.967 89 E HN 0.453 nan 8.360 nan 0.000 0.435 90 V N 2.957 122.804 119.914 -0.113 0.000 3.647 90 V HA -0.027 4.092 4.120 -0.002 0.000 0.279 90 V C 0.296 176.361 176.094 -0.047 0.000 1.314 90 V CA 0.475 62.769 62.300 -0.011 0.000 1.125 90 V CB 0.194 32.027 31.823 0.018 0.000 0.907 90 V HN 0.402 nan 8.190 nan 0.000 0.434 91 Q N 0.692 120.429 119.800 -0.105 0.000 2.389 91 Q HA 0.236 4.575 4.340 -0.002 0.000 0.244 91 Q C 0.381 176.341 176.000 -0.067 0.000 1.056 91 Q CA -0.057 55.687 55.803 -0.099 0.000 0.908 91 Q CB 1.609 30.256 28.738 -0.153 0.000 1.273 91 Q HN 0.382 nan 8.270 nan 0.000 0.471 92 L N 1.452 122.665 121.223 -0.017 0.000 2.307 92 L HA 0.262 4.601 4.340 -0.002 0.000 0.211 92 L C 1.124 178.008 176.870 0.023 0.000 1.099 92 L CA 0.923 55.765 54.840 0.003 0.000 0.816 92 L CB -0.015 42.062 42.059 0.029 0.000 0.952 92 L HN 0.626 nan 8.230 nan 0.000 0.455 93 G N -1.713 107.122 108.800 0.057 0.000 2.561 93 G HA2 0.534 4.493 3.960 -0.002 0.000 0.310 93 G HA3 0.534 4.493 3.960 -0.002 0.000 0.310 93 G C -1.650 173.353 174.900 0.171 0.000 1.292 93 G CA -0.551 44.598 45.100 0.082 0.000 0.811 93 G HN -0.150 nan 8.290 nan 0.000 0.482 94 I N 1.468 122.119 120.570 0.134 0.000 2.465 94 I HA 0.357 4.526 4.170 -0.002 0.000 0.291 94 I C -2.093 174.059 176.117 0.059 0.000 1.014 94 I CA -1.750 59.623 61.300 0.122 0.000 1.093 94 I CB 2.343 40.345 38.000 0.004 0.000 1.267 94 I HN 0.201 nan 8.210 nan 0.000 0.431 95 P HA 0.056 nan 4.420 nan 0.000 0.270 95 P C -0.956 176.342 177.300 -0.003 0.000 1.221 95 P CA 0.164 63.384 63.100 0.199 0.000 0.788 95 P CB 0.328 32.339 31.700 0.517 0.000 0.904 96 H N 0.898 119.899 119.070 -0.115 0.000 2.947 96 H HA 0.159 4.714 4.556 -0.002 0.000 0.354 96 H C -2.171 172.880 175.328 -0.461 0.000 1.085 96 H CA -1.946 53.866 56.048 -0.394 0.000 1.253 96 H CB 2.063 31.588 29.762 -0.395 0.000 1.757 96 H HN 0.189 nan 8.280 nan 0.000 0.523 97 P HA -0.158 nan 4.420 nan 0.000 0.216 97 P C 1.026 178.046 177.300 -0.467 0.000 1.150 97 P CA 1.760 64.438 63.100 -0.703 0.000 0.843 97 P CB 0.070 30.752 31.700 -1.696 0.000 0.787 98 A N -0.121 122.513 122.820 -0.311 0.000 2.178 98 A HA 0.042 4.361 4.320 -0.002 0.000 0.218 98 A C 2.250 180.016 177.584 0.305 0.000 1.157 98 A CA 1.538 53.639 52.037 0.108 0.000 0.689 98 A CB -1.436 17.624 19.000 0.099 0.000 0.787 98 A HN 0.369 nan 8.150 nan 0.000 0.465 99 G N -1.281 107.514 108.800 -0.008 0.000 3.393 99 G HA2 0.449 4.408 3.960 -0.002 0.000 0.255 99 G HA3 0.449 4.408 3.960 -0.002 0.000 0.255 99 G C 0.132 175.125 174.900 0.155 0.000 1.097 99 G CA -0.276 44.788 45.100 -0.060 0.000 0.780 99 G HN 0.325 nan 8.290 nan 0.000 0.540 100 L N 0.845 122.153 121.223 0.141 0.000 2.309 100 L HA 0.450 4.789 4.340 -0.002 0.000 0.282 100 L C 0.384 177.325 176.870 0.118 0.000 1.036 100 L CA -0.742 54.087 54.840 -0.020 0.000 0.806 100 L CB 1.962 43.779 42.059 -0.403 0.000 1.220 100 L HN -0.016 nan 8.230 nan 0.000 0.429 101 K N 2.466 122.880 120.400 0.024 0.000 2.273 101 K HA 0.266 4.585 4.320 -0.002 0.000 0.240 101 K C -0.411 176.031 176.600 -0.262 0.000 1.056 101 K CA -0.612 55.666 56.287 -0.015 0.000 0.910 101 K CB 0.567 33.070 32.500 0.005 0.000 1.196 101 K HN 0.371 nan 8.250 nan 0.000 0.509 102 K N 1.672 121.979 120.400 -0.154 0.000 2.185 102 K HA 0.348 4.667 4.320 -0.002 0.000 0.269 102 K C -0.832 175.696 176.600 -0.119 0.000 0.987 102 K CA -0.732 55.447 56.287 -0.181 0.000 0.865 102 K CB 1.420 33.918 32.500 -0.003 0.000 1.090 102 K HN 0.255 nan 8.250 nan 0.000 0.450 103 K N 2.727 123.044 120.400 -0.139 0.000 2.427 103 K HA 0.221 4.540 4.320 -0.002 0.000 0.252 103 K C 0.377 176.918 176.600 -0.099 0.000 0.931 103 K CA -0.712 55.517 56.287 -0.098 0.000 0.793 103 K CB 2.574 35.011 32.500 -0.104 0.000 1.211 103 K HN 0.604 nan 8.250 nan 0.000 0.426 104 K N 0.759 121.115 120.400 -0.073 0.000 2.074 104 K HA -0.056 4.263 4.320 -0.002 0.000 0.209 104 K C 0.075 176.587 176.600 -0.148 0.000 1.048 104 K CA 1.393 57.637 56.287 -0.071 0.000 0.926 104 K CB 0.217 32.691 32.500 -0.044 0.000 0.713 104 K HN 0.467 nan 8.250 nan 0.000 0.444 105 S N -0.522 115.013 115.700 -0.276 0.000 2.526 105 S HA 0.537 5.006 4.470 -0.002 0.000 0.293 105 S C -1.246 172.877 174.600 -0.797 0.000 1.092 105 S CA -0.984 56.839 58.200 -0.629 0.000 0.980 105 S CB 2.636 65.252 63.200 -0.974 0.000 1.048 105 S HN -0.035 nan 8.310 nan 0.000 0.483 106 V N 1.734 121.191 119.914 -0.761 0.000 3.087 106 V HA 0.856 4.975 4.120 -0.002 0.000 0.306 106 V C -0.561 175.253 176.094 -0.466 0.000 1.187 106 V CA -0.827 61.100 62.300 -0.621 0.000 0.999 106 V CB 2.325 33.651 31.823 -0.829 0.000 1.049 106 V HN 1.078 nan 8.190 nan 0.000 0.431 107 T N -0.434 113.883 114.554 -0.394 0.000 2.853 107 T HA 0.790 5.139 4.350 -0.002 0.000 0.311 107 T C -1.081 173.455 174.700 -0.274 0.000 1.307 107 T CA -0.670 61.307 62.100 -0.205 0.000 1.019 107 T CB 1.744 70.633 68.868 0.034 0.000 1.264 107 T HN 1.689 nan 8.240 nan 0.000 0.497 108 V N -0.017 119.850 119.914 -0.079 0.000 2.668 108 V HA 0.876 4.995 4.120 -0.002 0.000 0.304 108 V C -1.911 174.226 176.094 0.071 0.000 1.071 108 V CA -0.935 61.345 62.300 -0.033 0.000 0.894 108 V CB 1.054 32.850 31.823 -0.044 0.000 1.008 108 V HN 0.906 nan 8.190 nan 0.000 0.425 109 L N 3.850 125.121 121.223 0.080 0.000 2.301 109 L HA 0.834 5.173 4.340 -0.002 0.000 0.264 109 L C -0.265 176.685 176.870 0.133 0.000 1.016 109 L CA -0.172 54.733 54.840 0.108 0.000 0.821 109 L CB 1.695 43.799 42.059 0.076 0.000 1.346 109 L HN 0.928 nan 8.230 nan 0.000 0.429 110 D N -0.374 120.109 120.400 0.140 0.000 2.756 110 D HA 0.435 5.074 4.640 -0.002 0.000 0.226 110 D C -1.647 174.741 176.300 0.147 0.000 1.186 110 D CA -0.289 53.798 54.000 0.144 0.000 0.845 110 D CB 2.851 43.730 40.800 0.131 0.000 1.610 110 D HN 0.210 nan 8.370 nan 0.000 0.465 111 V N 2.164 122.174 119.914 0.160 0.000 2.385 111 V HA 0.437 4.556 4.120 -0.002 0.000 0.269 111 V C 1.311 177.498 176.094 0.155 0.000 1.043 111 V CA -0.669 61.741 62.300 0.184 0.000 0.906 111 V CB 1.021 32.994 31.823 0.249 0.000 0.995 111 V HN 0.634 nan 8.190 nan 0.000 0.467 112 G N 3.179 112.072 108.800 0.155 0.000 2.254 112 G HA2 0.214 4.173 3.960 -0.002 0.000 0.253 112 G HA3 0.214 4.173 3.960 -0.002 0.000 0.253 112 G C 0.168 175.138 174.900 0.116 0.000 1.246 112 G CA -0.120 45.034 45.100 0.089 0.000 0.946 112 G HN 0.905 nan 8.290 nan 0.000 0.474 113 D N 0.939 121.409 120.400 0.117 0.000 2.697 113 D HA -0.248 4.391 4.640 -0.002 0.000 0.235 113 D C 1.656 178.133 176.300 0.295 0.000 1.167 113 D CA 1.000 55.154 54.000 0.257 0.000 0.656 113 D CB -1.160 39.777 40.800 0.229 0.000 1.025 113 D HN 0.709 nan 8.370 nan 0.000 0.419 114 A N -0.172 122.743 122.820 0.158 0.000 1.896 114 A HA -0.301 4.018 4.320 -0.002 0.000 0.220 114 A C 1.865 179.628 177.584 0.297 0.000 1.206 114 A CA 1.589 53.738 52.037 0.187 0.000 0.647 114 A CB -0.587 18.326 19.000 -0.145 0.000 0.828 114 A HN 0.423 nan 8.150 nan 0.000 0.455 115 Y N -1.307 118.892 120.300 -0.169 0.000 2.181 115 Y HA -0.104 4.445 4.550 -0.002 0.000 0.288 115 Y C 2.034 177.888 175.900 -0.077 0.000 1.146 115 Y CA 0.476 58.465 58.100 -0.185 0.000 1.164 115 Y CB -1.158 37.032 38.460 -0.449 0.000 0.982 115 Y HN 0.347 nan 8.280 nan 0.000 0.515 116 F N -0.800 119.327 119.950 0.295 0.000 2.664 116 F HA -0.100 4.426 4.527 -0.002 0.000 0.297 116 F C 1.905 177.825 175.800 0.201 0.000 1.164 116 F CA 0.931 59.065 58.000 0.225 0.000 1.472 116 F CB -0.497 38.589 39.000 0.143 0.000 1.108 116 F HN -0.141 nan 8.300 nan 0.000 0.596 117 S N -1.141 114.774 115.700 0.360 0.000 2.559 117 S HA 0.234 4.703 4.470 -0.002 0.000 0.226 117 S C 0.230 174.984 174.600 0.256 0.000 1.000 117 S CA -0.106 58.274 58.200 0.300 0.000 0.948 117 S CB 0.474 63.858 63.200 0.306 0.000 0.870 117 S HN -0.108 nan 8.310 nan 0.000 0.497 118 V N 5.117 125.180 119.914 0.249 0.000 2.350 118 V HA 0.356 4.475 4.120 -0.002 0.000 0.285 118 V C -2.396 173.793 176.094 0.159 0.000 1.014 118 V CA -2.346 60.066 62.300 0.186 0.000 0.831 118 V CB 1.411 33.342 31.823 0.179 0.000 1.000 118 V HN 0.113 nan 8.190 nan 0.000 0.433 119 P HA -0.012 nan 4.420 nan 0.000 0.265 119 P C -0.681 176.692 177.300 0.121 0.000 1.187 119 P CA -0.083 63.096 63.100 0.133 0.000 0.766 119 P CB 1.133 32.904 31.700 0.119 0.000 0.820 120 L N 3.274 124.570 121.223 0.122 0.000 2.295 120 L HA 0.341 4.679 4.340 -0.002 0.000 0.285 120 L C 0.308 177.249 176.870 0.118 0.000 1.035 120 L CA -0.553 54.352 54.840 0.109 0.000 0.806 120 L CB 0.427 42.539 42.059 0.087 0.000 1.214 120 L HN 0.329 nan 8.230 nan 0.000 0.426 121 D N 3.567 124.045 120.400 0.131 0.000 2.752 121 D HA -0.173 4.466 4.640 -0.002 0.000 0.225 121 D C 0.832 177.221 176.300 0.147 0.000 1.104 121 D CA 0.898 54.981 54.000 0.137 0.000 0.832 121 D CB 0.783 41.672 40.800 0.149 0.000 1.161 121 D HN 0.859 nan 8.370 nan 0.000 0.505 122 E N 2.738 123.007 120.200 0.114 0.000 2.002 122 E HA -0.251 4.098 4.350 -0.002 0.000 0.205 122 E C 1.121 177.777 176.600 0.094 0.000 1.020 122 E CA 1.691 58.146 56.400 0.092 0.000 0.856 122 E CB 0.078 29.822 29.700 0.073 0.000 0.788 122 E HN 0.558 nan 8.360 nan 0.000 0.477 123 D N -0.374 120.090 120.400 0.107 0.000 2.239 123 D HA -0.196 4.443 4.640 -0.002 0.000 0.202 123 D C 1.642 178.024 176.300 0.137 0.000 0.993 123 D CA 0.818 54.881 54.000 0.105 0.000 0.874 123 D CB -0.282 40.598 40.800 0.133 0.000 0.922 123 D HN 0.206 nan 8.370 nan 0.000 0.464 124 F N 1.556 121.530 119.950 0.040 0.000 2.367 124 F HA 0.029 4.555 4.527 -0.002 0.000 0.298 124 F C 2.145 177.905 175.800 -0.066 0.000 1.094 124 F CA 0.508 58.556 58.000 0.080 0.000 1.409 124 F CB 0.019 39.061 39.000 0.071 0.000 1.064 124 F HN -0.226 nan 8.300 nan 0.000 0.528 125 R N 0.579 121.042 120.500 -0.061 0.000 2.154 125 R HA -0.240 4.098 4.340 -0.002 0.000 0.248 125 R C 2.053 178.203 176.300 -0.250 0.000 1.155 125 R CA 1.869 57.897 56.100 -0.121 0.000 0.979 125 R CB -0.411 29.888 30.300 -0.002 0.000 0.869 125 R HN 0.312 nan 8.270 nan 0.000 0.452 126 K N -0.006 120.145 120.400 -0.414 0.000 2.032 126 K HA -0.243 4.075 4.320 -0.002 0.000 0.218 126 K C 1.929 178.246 176.600 -0.471 0.000 1.054 126 K CA 2.242 58.239 56.287 -0.484 0.000 0.941 126 K CB -0.528 31.484 32.500 -0.814 0.000 0.720 126 K HN 0.268 nan 8.250 nan 0.000 0.449 127 Y N 1.177 121.222 120.300 -0.425 0.000 2.403 127 Y HA -0.127 4.422 4.550 -0.002 0.000 0.291 127 Y C 2.447 178.202 175.900 -0.242 0.000 1.143 127 Y CA 1.230 59.007 58.100 -0.538 0.000 1.257 127 Y CB -1.237 36.682 38.460 -0.902 0.000 0.984 127 Y HN 0.221 nan 8.280 nan 0.000 0.550 128 T N -1.841 112.634 114.554 -0.131 0.000 3.284 128 T HA 0.420 4.769 4.350 -0.002 0.000 0.252 128 T C 0.776 175.773 174.700 0.495 0.000 1.144 128 T CA 0.053 62.270 62.100 0.194 0.000 1.021 128 T CB -0.801 68.115 68.868 0.081 0.000 0.984 128 T HN 0.257 nan 8.240 nan 0.000 0.545 129 A N 1.659 124.683 122.820 0.339 0.000 2.440 129 A HA 0.591 4.910 4.320 -0.002 0.000 0.251 129 A C -0.021 177.812 177.584 0.414 0.000 1.089 129 A CA -0.691 51.543 52.037 0.329 0.000 0.779 129 A CB -0.246 18.860 19.000 0.177 0.000 1.022 129 A HN 0.689 nan 8.150 nan 0.000 0.492 130 F N -0.559 119.474 119.950 0.139 0.000 2.790 130 F HA 0.888 5.414 4.527 -0.002 0.000 0.337 130 F C -0.346 175.488 175.800 0.056 0.000 1.163 130 F CA -1.128 56.915 58.000 0.071 0.000 0.997 130 F CB 1.130 40.169 39.000 0.065 0.000 1.437 130 F HN 0.322 nan 8.300 nan 0.000 0.512 131 T N 2.594 117.212 114.554 0.106 0.000 2.991 131 T HA 0.509 4.858 4.350 -0.002 0.000 0.303 131 T C -1.220 173.530 174.700 0.083 0.000 1.015 131 T CA -0.347 61.730 62.100 -0.039 0.000 1.007 131 T CB 1.383 70.220 68.868 -0.053 0.000 1.034 131 T HN 0.475 nan 8.240 nan 0.000 0.446 132 I N 6.100 126.713 120.570 0.072 0.000 2.304 132 I HA 0.323 4.492 4.170 -0.002 0.000 0.291 132 I C -1.850 174.291 176.117 0.041 0.000 1.018 132 I CA -2.946 58.429 61.300 0.125 0.000 1.260 132 I CB 1.101 39.237 38.000 0.226 0.000 1.390 132 I HN 0.345 nan 8.210 nan 0.000 0.475 133 P HA 0.120 nan 4.420 nan 0.000 0.272 133 P C -0.351 176.952 177.300 0.005 0.000 1.230 133 P CA -0.281 62.824 63.100 0.007 0.000 0.788 133 P CB 0.687 32.394 31.700 0.012 0.000 0.949 134 S N 1.254 116.950 115.700 -0.005 0.000 2.592 134 S HA 0.112 4.581 4.470 -0.002 0.000 0.271 134 S C 1.741 176.338 174.600 -0.005 0.000 1.326 134 S CA -0.495 57.700 58.200 -0.008 0.000 1.024 134 S CB -0.014 63.178 63.200 -0.014 0.000 0.921 134 S HN 0.292 nan 8.310 nan 0.000 0.527 135 I N 1.877 122.443 120.570 -0.007 0.000 2.335 135 I HA -0.179 3.990 4.170 -0.002 0.000 0.251 135 I C 2.352 178.465 176.117 -0.007 0.000 1.129 135 I CA 1.227 62.521 61.300 -0.010 0.000 1.402 135 I CB -0.507 37.486 38.000 -0.011 0.000 1.069 135 I HN 0.612 nan 8.210 nan 0.000 0.424 136 N N 0.227 118.923 118.700 -0.006 0.000 2.402 136 N HA -0.157 4.582 4.740 -0.002 0.000 0.174 136 N C 0.935 176.443 175.510 -0.002 0.000 1.027 136 N CA 0.681 53.728 53.050 -0.004 0.000 0.891 136 N CB 0.125 38.609 38.487 -0.006 0.000 1.016 136 N HN 0.367 nan 8.380 nan 0.000 0.439 137 N N 0.327 119.025 118.700 -0.004 0.000 2.925 137 N HA -0.183 4.556 4.740 -0.002 0.000 0.244 137 N C 0.117 175.624 175.510 -0.004 0.000 1.000 137 N CA 1.045 54.094 53.050 -0.001 0.000 0.895 137 N CB -0.961 37.529 38.487 0.005 0.000 1.119 137 N HN 0.475 nan 8.380 nan 0.000 0.569 138 E N -0.320 119.876 120.200 -0.007 0.000 2.028 138 E HA -0.022 4.327 4.350 -0.002 0.000 0.191 138 E C 1.194 177.787 176.600 -0.013 0.000 0.988 138 E CA 1.860 58.254 56.400 -0.009 0.000 0.799 138 E CB -0.302 29.392 29.700 -0.010 0.000 0.755 138 E HN 0.634 nan 8.360 nan 0.000 0.447 139 T N -2.703 111.841 114.554 -0.018 0.000 2.906 139 T HA 0.552 4.901 4.350 -0.002 0.000 0.295 139 T C -2.881 171.801 174.700 -0.030 0.000 1.075 139 T CA -2.760 59.326 62.100 -0.024 0.000 1.005 139 T CB 1.548 70.400 68.868 -0.028 0.000 1.136 139 T HN -0.287 nan 8.240 nan 0.000 0.498 140 P HA 0.195 nan 4.420 nan 0.000 0.261 140 P C 0.837 178.100 177.300 -0.062 0.000 1.173 140 P CA 0.383 63.454 63.100 -0.048 0.000 0.760 140 P CB 0.067 31.733 31.700 -0.056 0.000 0.783 141 G N 3.419 112.182 108.800 -0.062 0.000 2.529 141 G HA2 0.230 4.189 3.960 -0.002 0.000 0.234 141 G HA3 0.230 4.189 3.960 -0.002 0.000 0.234 141 G C -0.307 174.511 174.900 -0.137 0.000 1.527 141 G CA -0.350 44.707 45.100 -0.072 0.000 1.062 141 G HN 0.407 nan 8.290 nan 0.000 0.558 142 I N 0.356 120.813 120.570 -0.188 0.000 2.359 142 I HA 0.357 4.526 4.170 -0.002 0.000 0.294 142 I C 0.411 176.204 176.117 -0.540 0.000 0.987 142 I CA -0.465 60.591 61.300 -0.407 0.000 1.225 142 I CB 1.451 39.089 38.000 -0.603 0.000 1.366 142 I HN 0.333 nan 8.210 nan 0.000 0.466 143 R N 5.261 125.447 120.500 -0.523 0.000 2.234 143 R HA 0.414 4.753 4.340 -0.002 0.000 0.324 143 R C -1.311 174.595 176.300 -0.657 0.000 1.054 143 R CA -0.252 55.559 56.100 -0.481 0.000 0.912 143 R CB 0.781 30.909 30.300 -0.286 0.000 1.030 143 R HN 0.380 nan 8.270 nan 0.000 0.455 144 Y N 0.757 120.612 120.300 -0.741 0.000 2.587 144 Y HA 0.295 4.844 4.550 -0.002 0.000 0.337 144 Y C 0.011 175.620 175.900 -0.486 0.000 1.065 144 Y CA -0.687 57.000 58.100 -0.690 0.000 1.126 144 Y CB 1.799 39.704 38.460 -0.925 0.000 1.279 144 Y HN 0.380 nan 8.280 nan 0.000 0.489 145 Q N 1.609 121.478 119.800 0.115 0.000 2.275 145 Q HA 0.302 4.641 4.340 -0.002 0.000 0.258 145 Q C -1.939 174.261 176.000 0.333 0.000 0.960 145 Q CA -0.718 55.247 55.803 0.269 0.000 0.801 145 Q CB 1.024 29.832 28.738 0.117 0.000 1.302 145 Q HN 0.749 nan 8.270 nan 0.000 0.433 146 Y N 2.698 123.202 120.300 0.339 0.000 2.805 146 Y HA -0.084 4.465 4.550 -0.002 0.000 0.337 146 Y C 1.001 176.980 175.900 0.132 0.000 1.252 146 Y CA 1.183 59.423 58.100 0.234 0.000 1.515 146 Y CB 0.534 39.102 38.460 0.180 0.000 1.305 146 Y HN 0.712 nan 8.280 nan 0.000 0.600 147 N N 0.464 119.325 118.700 0.270 0.000 2.159 147 N HA 0.143 4.882 4.740 -0.002 0.000 0.217 147 N C -1.027 174.603 175.510 0.198 0.000 1.223 147 N CA 0.161 53.321 53.050 0.184 0.000 0.896 147 N CB 1.024 39.593 38.487 0.136 0.000 1.064 147 N HN 0.336 nan 8.380 nan 0.000 0.518 148 V N 0.228 120.310 119.914 0.280 0.000 3.160 148 V HA 0.411 4.530 4.120 -0.002 0.000 0.310 148 V C -0.981 175.237 176.094 0.206 0.000 1.181 148 V CA -1.003 61.445 62.300 0.246 0.000 1.047 148 V CB 1.857 33.858 31.823 0.296 0.000 1.068 148 V HN -0.175 nan 8.190 nan 0.000 0.441 149 L N 6.148 127.427 121.223 0.094 0.000 2.700 149 L HA 0.213 4.551 4.340 -0.002 0.000 0.272 149 L C -2.084 174.708 176.870 -0.131 0.000 1.176 149 L CA -0.325 54.492 54.840 -0.039 0.000 0.961 149 L CB -0.372 41.613 42.059 -0.124 0.000 1.249 149 L HN 0.494 nan 8.230 nan 0.000 0.487 150 P HA 0.143 nan 4.420 nan 0.000 0.288 150 P C -1.171 176.075 177.300 -0.090 0.000 1.267 150 P CA -0.810 61.989 63.100 -0.501 0.000 0.815 150 P CB 0.851 31.965 31.700 -0.976 0.000 0.989 151 Q N 1.238 120.994 119.800 -0.074 0.000 2.307 151 Q HA 0.452 4.791 4.340 -0.002 0.000 0.261 151 Q C 0.741 176.799 176.000 0.097 0.000 1.051 151 Q CA 0.142 55.993 55.803 0.080 0.000 0.911 151 Q CB 0.148 28.850 28.738 -0.060 0.000 1.227 151 Q HN 0.870 nan 8.270 nan 0.000 0.418 152 G N 3.064 111.992 108.800 0.213 0.000 2.462 152 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.124 152 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.124 152 G C -1.500 173.672 174.900 0.453 0.000 1.062 152 G CA -0.833 44.417 45.100 0.250 0.000 0.764 152 G HN 0.592 nan 8.290 nan 0.000 0.485 153 W N 1.298 122.652 121.300 0.090 0.000 3.326 153 W HA 0.575 5.234 4.660 -0.002 0.000 0.333 153 W C 0.789 177.214 176.519 -0.156 0.000 1.108 153 W CA -1.178 56.161 57.345 -0.009 0.000 1.245 153 W CB 0.625 30.003 29.460 -0.136 0.000 1.331 153 W HN 0.087 nan 8.180 nan 0.000 0.464 154 K N 2.440 122.411 120.400 -0.715 0.000 2.163 154 K HA -0.226 4.093 4.320 -0.002 0.000 0.210 154 K C 1.863 177.679 176.600 -1.307 0.000 1.048 154 K CA 2.298 58.103 56.287 -0.804 0.000 0.928 154 K CB -0.287 31.851 32.500 -0.604 0.000 0.716 154 K HN 0.632 nan 8.250 nan 0.000 0.459 155 G N -0.303 107.070 108.800 -2.378 0.000 2.551 155 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.216 155 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.216 155 G C 1.382 175.588 174.900 -1.156 0.000 1.137 155 G CA 0.296 43.814 45.100 -2.636 0.000 0.798 155 G HN 0.148 nan 8.290 nan 0.000 0.536 156 S N 1.499 116.824 115.700 -0.625 0.000 2.343 156 S HA -0.056 4.413 4.470 -0.002 0.000 0.219 156 S C 0.377 174.614 174.600 -0.606 0.000 1.033 156 S CA 1.558 59.506 58.200 -0.421 0.000 1.014 156 S CB -0.648 62.340 63.200 -0.353 0.000 0.915 156 S HN 0.352 nan 8.310 nan 0.000 0.435 157 P HA -0.104 nan 4.420 nan 0.000 0.214 157 P C 1.268 178.459 177.300 -0.182 0.000 1.163 157 P CA 1.779 64.750 63.100 -0.214 0.000 0.889 157 P CB -0.174 31.436 31.700 -0.149 0.000 0.790 158 A N -0.111 122.542 122.820 -0.278 0.000 1.897 158 A HA -0.107 4.212 4.320 -0.002 0.000 0.215 158 A C 2.367 179.863 177.584 -0.146 0.000 1.181 158 A CA 1.276 53.191 52.037 -0.203 0.000 0.620 158 A CB -1.344 17.513 19.000 -0.239 0.000 0.821 158 A HN 0.013 nan 8.150 nan 0.000 0.443 159 I N -1.024 119.421 120.570 -0.210 0.000 2.091 159 I HA -0.267 3.902 4.170 -0.002 0.000 0.239 159 I C 2.349 178.430 176.117 -0.060 0.000 1.061 159 I CA 1.770 63.007 61.300 -0.106 0.000 1.317 159 I CB -1.618 36.329 38.000 -0.088 0.000 1.031 159 I HN 0.465 nan 8.210 nan 0.000 0.401 160 F N 1.930 121.750 119.950 -0.217 0.000 2.011 160 F HA -0.321 4.205 4.527 -0.002 0.000 0.296 160 F C 2.840 178.583 175.800 -0.096 0.000 1.144 160 F CA 2.145 60.056 58.000 -0.149 0.000 1.185 160 F CB -0.588 38.308 39.000 -0.174 0.000 0.961 160 F HN 0.144 nan 8.300 nan 0.000 0.485 161 Q N -0.449 119.437 119.800 0.142 0.000 2.133 161 Q HA -0.292 4.047 4.340 -0.002 0.000 0.208 161 Q C 2.415 178.341 176.000 -0.124 0.000 0.991 161 Q CA 2.146 57.959 55.803 0.017 0.000 0.867 161 Q CB -0.741 28.008 28.738 0.020 0.000 0.911 161 Q HN 0.503 nan 8.270 nan 0.000 0.417 162 S N -0.065 115.571 115.700 -0.105 0.000 2.368 162 S HA -0.123 4.346 4.470 -0.002 0.000 0.224 162 S C 2.025 176.529 174.600 -0.159 0.000 1.029 162 S CA 1.408 59.547 58.200 -0.101 0.000 0.988 162 S CB -0.079 63.088 63.200 -0.055 0.000 0.838 162 S HN 0.345 nan 8.310 nan 0.000 0.462 163 S N 1.148 116.722 115.700 -0.210 0.000 2.406 163 S HA -0.000 4.469 4.470 -0.002 0.000 0.228 163 S C 1.743 176.116 174.600 -0.378 0.000 1.020 163 S CA 1.313 59.360 58.200 -0.255 0.000 0.965 163 S CB -0.353 62.715 63.200 -0.219 0.000 0.798 163 S HN 0.619 nan 8.310 nan 0.000 0.488 164 M N 1.792 121.081 119.600 -0.519 0.000 2.394 164 M HA 0.007 4.486 4.480 -0.002 0.000 0.264 164 M C 1.666 177.773 176.300 -0.321 0.000 1.073 164 M CA 1.292 56.270 55.300 -0.537 0.000 1.111 164 M CB -0.745 31.413 32.600 -0.736 0.000 1.401 164 M HN 0.080 nan 8.290 nan 0.000 0.448 165 T N 0.205 114.613 114.554 -0.243 0.000 2.894 165 T HA -0.020 4.329 4.350 -0.002 0.000 0.258 165 T C 1.692 176.287 174.700 -0.174 0.000 1.043 165 T CA 1.148 63.151 62.100 -0.162 0.000 1.141 165 T CB -0.035 68.767 68.868 -0.110 0.000 0.873 165 T HN 0.425 nan 8.240 nan 0.000 0.449 166 K N 0.614 120.887 120.400 -0.211 0.000 2.103 166 K HA -0.052 4.267 4.320 -0.002 0.000 0.207 166 K C 1.997 178.381 176.600 -0.359 0.000 1.048 166 K CA 1.029 57.178 56.287 -0.230 0.000 0.930 166 K CB -0.286 32.081 32.500 -0.221 0.000 0.716 166 K HN 0.192 nan 8.250 nan 0.000 0.444 167 I N 1.286 121.555 120.570 -0.502 0.000 2.179 167 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 167 I C 1.941 177.798 176.117 -0.433 0.000 1.088 167 I CA 1.434 62.269 61.300 -0.776 0.000 1.357 167 I CB -0.363 37.186 38.000 -0.752 0.000 1.051 167 I HN 0.092 nan 8.210 nan 0.000 0.409 168 L N -0.237 120.851 121.223 -0.225 0.000 2.552 168 L HA -0.069 4.270 4.340 -0.002 0.000 0.227 168 L C 2.242 179.171 176.870 0.098 0.000 1.146 168 L CA 0.418 55.253 54.840 -0.008 0.000 0.858 168 L CB -0.596 41.441 42.059 -0.036 0.000 0.969 168 L HN 0.348 nan 8.230 nan 0.000 0.451 169 E N 1.105 121.311 120.200 0.011 0.000 2.058 169 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 169 E C -0.514 176.132 176.600 0.077 0.000 0.997 169 E CA 1.386 57.803 56.400 0.027 0.000 0.801 169 E CB -0.448 29.239 29.700 -0.022 0.000 0.746 169 E HN 0.321 nan 8.360 nan 0.000 0.450 170 P HA -0.160 nan 4.420 nan 0.000 0.210 170 P C 1.173 178.509 177.300 0.059 0.000 1.189 170 P CA 1.096 64.258 63.100 0.104 0.000 0.920 170 P CB -0.285 31.531 31.700 0.193 0.000 0.782 171 F N 1.038 120.974 119.950 -0.024 0.000 2.111 171 F HA -0.308 4.218 4.527 -0.002 0.000 0.300 171 F C 1.990 177.771 175.800 -0.032 0.000 1.088 171 F CA 1.846 59.785 58.000 -0.101 0.000 1.243 171 F CB -0.362 38.655 39.000 0.028 0.000 0.996 171 F HN -0.230 nan 8.300 nan 0.000 0.483 172 K N 0.507 121.037 120.400 0.217 0.000 2.057 172 K HA -0.181 4.137 4.320 -0.002 0.000 0.207 172 K C 2.053 178.644 176.600 -0.014 0.000 1.049 172 K CA 1.621 57.981 56.287 0.123 0.000 0.931 172 K CB -0.425 32.143 32.500 0.113 0.000 0.714 172 K HN 0.375 nan 8.250 nan 0.000 0.440 173 K N 1.029 121.414 120.400 -0.025 0.000 2.020 173 K HA -0.198 4.121 4.320 -0.002 0.000 0.212 173 K C 2.319 178.861 176.600 -0.097 0.000 1.050 173 K CA 1.559 57.817 56.287 -0.048 0.000 0.929 173 K CB -0.153 32.328 32.500 -0.032 0.000 0.714 173 K HN 0.251 nan 8.250 nan 0.000 0.443 174 Q N 0.369 120.070 119.800 -0.164 0.000 2.096 174 Q HA -0.087 4.252 4.340 -0.002 0.000 0.204 174 Q C 0.284 176.148 176.000 -0.227 0.000 0.982 174 Q CA 0.907 56.584 55.803 -0.209 0.000 0.850 174 Q CB 0.030 28.594 28.738 -0.290 0.000 0.901 174 Q HN 0.305 nan 8.270 nan 0.000 0.422 175 N N 0.339 118.863 118.700 -0.294 0.000 3.040 175 N HA 0.147 4.886 4.740 -0.002 0.000 0.305 175 N C -2.270 173.183 175.510 -0.096 0.000 1.611 175 N CA -1.042 51.876 53.050 -0.220 0.000 1.049 175 N CB 1.066 39.354 38.487 -0.331 0.000 1.342 175 N HN 0.052 nan 8.380 nan 0.000 0.497 176 P HA -0.143 nan 4.420 nan 0.000 0.217 176 P C 0.667 177.964 177.300 -0.004 0.000 1.148 176 P CA 1.283 64.367 63.100 -0.026 0.000 0.834 176 P CB 0.350 32.034 31.700 -0.027 0.000 0.783 177 D N -1.539 118.855 120.400 -0.010 0.000 2.363 177 D HA -0.017 4.622 4.640 -0.002 0.000 0.220 177 D C 0.757 177.075 176.300 0.031 0.000 0.994 177 D CA 0.646 54.650 54.000 0.008 0.000 0.890 177 D CB -0.024 40.776 40.800 -0.001 0.000 0.906 177 D HN 0.159 nan 8.370 nan 0.000 0.530 178 I N 1.335 121.931 120.570 0.044 0.000 2.499 178 I HA 0.110 4.279 4.170 -0.002 0.000 0.296 178 I C 0.378 176.557 176.117 0.104 0.000 0.992 178 I CA -0.773 60.578 61.300 0.085 0.000 1.297 178 I CB 1.618 39.703 38.000 0.142 0.000 1.410 178 I HN -0.349 nan 8.210 nan 0.000 0.507 179 V N 7.129 127.114 119.914 0.119 0.000 2.370 179 V HA 0.468 4.587 4.120 -0.002 0.000 0.283 179 V C 0.089 176.308 176.094 0.208 0.000 1.023 179 V CA -0.472 61.924 62.300 0.160 0.000 0.857 179 V CB 1.564 33.508 31.823 0.201 0.000 0.985 179 V HN 0.415 nan 8.190 nan 0.000 0.443 180 I N 5.138 125.820 120.570 0.187 0.000 2.448 180 I HA 0.374 4.543 4.170 -0.002 0.000 0.281 180 I C -1.218 175.011 176.117 0.187 0.000 1.027 180 I CA -0.542 60.875 61.300 0.195 0.000 1.111 180 I CB 1.497 39.563 38.000 0.110 0.000 1.236 180 I HN 0.469 nan 8.210 nan 0.000 0.452 181 Y N 5.148 125.510 120.300 0.103 0.000 2.350 181 Y HA 0.277 4.826 4.550 -0.002 0.000 0.340 181 Y C 0.398 176.402 175.900 0.174 0.000 1.006 181 Y CA -0.430 57.719 58.100 0.081 0.000 1.166 181 Y CB 1.206 39.617 38.460 -0.081 0.000 1.168 181 Y HN 0.483 nan 8.280 nan 0.000 0.502 182 Q N 3.301 123.250 119.800 0.249 0.000 2.341 182 Q HA 0.394 4.733 4.340 -0.002 0.000 0.268 182 Q C -1.975 174.203 176.000 0.296 0.000 1.013 182 Q CA -0.979 54.975 55.803 0.252 0.000 0.798 182 Q CB 1.516 30.330 28.738 0.126 0.000 1.253 182 Q HN 0.676 nan 8.270 nan 0.000 0.457 183 Y N 5.943 126.387 120.300 0.240 0.000 2.388 183 Y HA 0.345 4.894 4.550 -0.002 0.000 0.328 183 Y C 0.333 176.346 175.900 0.188 0.000 0.963 183 Y CA -0.439 57.776 58.100 0.192 0.000 1.240 183 Y CB 0.815 39.388 38.460 0.188 0.000 1.118 183 Y HN 0.955 nan 8.280 nan 0.000 0.484 184 M N 1.583 121.175 119.600 -0.013 0.000 7.319 184 M HA -0.363 4.116 4.480 -0.002 0.000 0.293 184 M C 0.932 177.516 176.300 0.472 0.000 0.480 184 M CA 2.520 57.921 55.300 0.169 0.000 1.311 184 M CB -1.486 31.126 32.600 0.020 0.000 0.421 184 M HN 0.780 nan 8.290 nan 0.000 0.551 185 D N -0.138 120.465 120.400 0.339 0.000 2.369 185 D HA 0.210 4.849 4.640 -0.002 0.000 0.211 185 D C 0.099 176.559 176.300 0.267 0.000 1.077 185 D CA 0.318 54.560 54.000 0.403 0.000 0.842 185 D CB -0.465 40.482 40.800 0.245 0.000 0.947 185 D HN 0.554 nan 8.370 nan 0.000 0.509 186 D N 0.611 121.172 120.400 0.269 0.000 2.325 186 D HA 0.248 4.886 4.640 -0.002 0.000 0.251 186 D C -0.526 175.959 176.300 0.307 0.000 1.196 186 D CA -0.253 53.917 54.000 0.284 0.000 0.866 186 D CB 0.549 41.548 40.800 0.333 0.000 1.101 186 D HN 0.053 nan 8.370 nan 0.000 0.476 187 L N 4.278 125.641 121.223 0.233 0.000 2.322 187 L HA 0.373 4.712 4.340 -0.002 0.000 0.281 187 L C -1.007 175.960 176.870 0.162 0.000 1.014 187 L CA -1.297 53.656 54.840 0.188 0.000 0.815 187 L CB 1.286 43.398 42.059 0.089 0.000 1.247 187 L HN 0.477 nan 8.230 nan 0.000 0.421 188 Y N 4.016 124.309 120.300 -0.013 0.000 2.345 188 Y HA 0.584 5.133 4.550 -0.002 0.000 0.331 188 Y C -1.124 174.701 175.900 -0.125 0.000 0.959 188 Y CA -0.917 57.063 58.100 -0.199 0.000 1.204 188 Y CB 1.329 39.438 38.460 -0.584 0.000 1.135 188 Y HN 0.225 nan 8.280 nan 0.000 0.477 189 V N 6.134 125.846 119.914 -0.338 0.000 2.357 189 V HA 0.760 4.879 4.120 -0.002 0.000 0.284 189 V C 0.265 176.166 176.094 -0.321 0.000 1.018 189 V CA -0.386 61.791 62.300 -0.204 0.000 0.841 189 V CB 1.168 32.908 31.823 -0.138 0.000 0.991 189 V HN 0.988 nan 8.190 nan 0.000 0.437 190 G N 2.956 111.637 108.800 -0.198 0.000 2.566 190 G HA2 0.755 4.714 3.960 -0.002 0.000 0.311 190 G HA3 0.755 4.714 3.960 -0.002 0.000 0.311 190 G C -0.513 174.418 174.900 0.052 0.000 1.322 190 G CA -0.189 44.824 45.100 -0.144 0.000 0.969 190 G HN 0.896 nan 8.290 nan 0.000 0.490 191 S N 0.123 115.885 115.700 0.104 0.000 2.720 191 S HA 0.588 5.057 4.470 -0.002 0.000 0.287 191 S C -0.897 173.722 174.600 0.032 0.000 1.168 191 S CA -0.809 57.451 58.200 0.100 0.000 0.832 191 S CB 2.455 65.766 63.200 0.185 0.000 1.166 191 S HN 0.281 nan 8.310 nan 0.000 0.493 192 D N 0.526 120.947 120.400 0.035 0.000 2.559 192 D HA 0.400 5.039 4.640 -0.002 0.000 0.234 192 D C 0.247 176.560 176.300 0.022 0.000 1.226 192 D CA -0.026 53.979 54.000 0.009 0.000 0.830 192 D CB 0.038 40.840 40.800 0.003 0.000 1.028 192 D HN 0.391 nan 8.370 nan 0.000 0.492 193 L N 0.080 121.337 121.223 0.056 0.000 2.642 193 L HA 0.256 4.595 4.340 -0.002 0.000 0.229 193 L C 1.049 177.944 176.870 0.041 0.000 1.179 193 L CA -0.667 54.209 54.840 0.060 0.000 0.834 193 L CB 0.546 42.665 42.059 0.099 0.000 1.515 193 L HN -0.217 nan 8.230 nan 0.000 0.512 194 E N 0.167 120.395 120.200 0.045 0.000 2.277 194 E HA 0.219 4.568 4.350 -0.002 0.000 0.274 194 E C 1.156 177.787 176.600 0.050 0.000 1.022 194 E CA -0.305 56.113 56.400 0.031 0.000 0.853 194 E CB 1.646 31.362 29.700 0.028 0.000 1.086 194 E HN 0.415 nan 8.360 nan 0.000 0.397 195 I N 1.279 121.863 120.570 0.024 0.000 2.141 195 I HA -0.388 3.781 4.170 -0.002 0.000 0.243 195 I C 2.064 178.237 176.117 0.093 0.000 1.035 195 I CA 2.044 63.367 61.300 0.038 0.000 1.302 195 I CB -0.588 37.428 38.000 0.027 0.000 1.006 195 I HN 0.627 nan 8.210 nan 0.000 0.413 196 G N -0.202 108.640 108.800 0.070 0.000 2.433 196 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 196 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 196 G C 1.524 176.471 174.900 0.078 0.000 1.186 196 G CA 0.532 45.673 45.100 0.069 0.000 0.779 196 G HN 0.460 nan 8.290 nan 0.000 0.543 197 Q N -0.577 119.267 119.800 0.074 0.000 2.112 197 Q HA -0.196 4.143 4.340 -0.002 0.000 0.206 197 Q C 2.215 178.268 176.000 0.087 0.000 0.987 197 Q CA 1.578 57.420 55.803 0.066 0.000 0.858 197 Q CB -0.295 28.476 28.738 0.056 0.000 0.905 197 Q HN 0.702 nan 8.270 nan 0.000 0.420 198 H N 1.027 120.105 119.070 0.014 0.000 2.254 198 H HA -0.118 4.437 4.556 -0.002 0.000 0.294 198 H C 2.034 177.376 175.328 0.025 0.000 1.071 198 H CA 2.003 58.058 56.048 0.012 0.000 1.228 198 H CB 0.130 29.889 29.762 -0.005 0.000 1.358 198 H HN 0.029 nan 8.280 nan 0.000 0.495 199 R N -0.219 120.365 120.500 0.140 0.000 2.178 199 R HA -0.181 4.158 4.340 -0.002 0.000 0.257 199 R C 2.270 178.585 176.300 0.026 0.000 1.163 199 R CA 1.768 57.911 56.100 0.073 0.000 0.981 199 R CB -1.558 28.796 30.300 0.089 0.000 0.878 199 R HN 0.492 nan 8.270 nan 0.000 0.454 200 T N 1.967 116.539 114.554 0.029 0.000 2.569 200 T HA -0.120 4.229 4.350 -0.002 0.000 0.263 200 T C 1.826 176.542 174.700 0.026 0.000 1.074 200 T CA 1.250 63.366 62.100 0.026 0.000 1.176 200 T CB -0.077 68.806 68.868 0.026 0.000 0.863 200 T HN 0.161 nan 8.240 nan 0.000 0.410 201 K N 0.913 121.319 120.400 0.010 0.000 2.044 201 K HA -0.069 4.250 4.320 -0.002 0.000 0.210 201 K C 2.236 178.882 176.600 0.076 0.000 1.049 201 K CA 1.023 57.350 56.287 0.066 0.000 0.927 201 K CB -0.791 31.728 32.500 0.032 0.000 0.713 201 K HN 0.316 nan 8.250 nan 0.000 0.443 202 I N 1.885 122.417 120.570 -0.062 0.000 2.315 202 I HA -0.225 3.944 4.170 -0.002 0.000 0.251 202 I C 1.986 178.098 176.117 -0.007 0.000 1.125 202 I CA 1.393 62.646 61.300 -0.078 0.000 1.392 202 I CB -1.036 36.906 38.000 -0.098 0.000 1.065 202 I HN 0.161 nan 8.210 nan 0.000 0.424 203 E N 0.782 120.997 120.200 0.026 0.000 2.112 203 E HA -0.136 4.212 4.350 -0.002 0.000 0.190 203 E C 2.084 178.729 176.600 0.075 0.000 0.979 203 E CA 0.686 57.112 56.400 0.043 0.000 0.814 203 E CB -0.126 29.599 29.700 0.041 0.000 0.762 203 E HN 0.567 nan 8.360 nan 0.000 0.460 204 E N 1.072 121.344 120.200 0.119 0.000 2.031 204 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 204 E C 2.123 178.871 176.600 0.248 0.000 0.994 204 E CA 0.558 57.074 56.400 0.194 0.000 0.800 204 E CB -0.144 29.709 29.700 0.255 0.000 0.752 204 E HN 0.074 nan 8.360 nan 0.000 0.447 205 L N 1.556 122.888 121.223 0.182 0.000 1.956 205 L HA -0.254 4.085 4.340 -0.002 0.000 0.216 205 L C 2.556 179.412 176.870 -0.024 0.000 1.073 205 L CA 1.985 56.718 54.840 -0.178 0.000 0.762 205 L CB -0.667 41.052 42.059 -0.568 0.000 0.889 205 L HN 0.130 nan 8.230 nan 0.000 0.433 206 R N -0.710 119.779 120.500 -0.018 0.000 2.139 206 R HA -0.272 4.067 4.340 -0.002 0.000 0.243 206 R C 2.222 178.545 176.300 0.040 0.000 1.145 206 R CA 2.118 58.223 56.100 0.009 0.000 0.976 206 R CB -0.089 30.221 30.300 0.017 0.000 0.866 206 R HN 0.437 nan 8.270 nan 0.000 0.449 207 Q N -0.650 119.195 119.800 0.075 0.000 2.089 207 Q HA -0.142 4.197 4.340 -0.002 0.000 0.195 207 Q C 1.817 177.914 176.000 0.161 0.000 0.963 207 Q CA 1.850 57.703 55.803 0.083 0.000 0.834 207 Q CB -0.346 28.441 28.738 0.082 0.000 0.906 207 Q HN 0.482 nan 8.270 nan 0.000 0.452 208 H N 0.099 119.236 119.070 0.112 0.000 2.321 208 H HA -0.174 4.381 4.556 -0.002 0.000 0.295 208 H C 1.621 177.121 175.328 0.286 0.000 1.102 208 H CA 2.295 58.470 56.048 0.210 0.000 1.266 208 H CB -0.441 29.465 29.762 0.239 0.000 1.363 208 H HN 0.291 nan 8.280 nan 0.000 0.492 209 L N -0.779 120.498 121.223 0.090 0.000 2.017 209 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 209 L C 2.652 179.598 176.870 0.127 0.000 1.073 209 L CA 1.103 55.967 54.840 0.040 0.000 0.745 209 L CB -0.590 41.468 42.059 -0.001 0.000 0.894 209 L HN 0.268 nan 8.230 nan 0.000 0.432 210 L N 0.096 121.360 121.223 0.068 0.000 2.137 210 L HA -0.240 4.099 4.340 -0.002 0.000 0.213 210 L C 2.667 179.542 176.870 0.007 0.000 1.085 210 L CA 1.761 56.604 54.840 0.005 0.000 0.760 210 L CB -0.508 41.516 42.059 -0.058 0.000 0.893 210 L HN 0.123 nan 8.230 nan 0.000 0.434 211 R N -2.176 118.332 120.500 0.014 0.000 2.189 211 R HA -0.150 4.189 4.340 -0.002 0.000 0.218 211 R C 1.464 177.611 176.300 -0.255 0.000 1.074 211 R CA 1.558 57.578 56.100 -0.134 0.000 0.991 211 R CB -0.316 29.879 30.300 -0.175 0.000 0.883 211 R HN 0.471 nan 8.270 nan 0.000 0.457 212 W N -0.706 120.575 121.300 -0.031 0.000 3.278 212 W HA 0.235 4.894 4.660 -0.002 0.000 0.308 212 W C 1.176 177.697 176.519 0.003 0.000 1.253 212 W CA 0.501 57.826 57.345 -0.033 0.000 1.759 212 W CB 0.789 30.188 29.460 -0.102 0.000 1.093 212 W HN 0.255 nan 8.180 nan 0.000 0.648 213 G N -0.264 108.645 108.800 0.182 0.000 2.194 213 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.236 213 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.236 213 G C 0.084 175.111 174.900 0.213 0.000 0.987 213 G CA -0.370 44.837 45.100 0.179 0.000 0.635 213 G HN -0.002 nan 8.290 nan 0.000 0.520 214 L N 1.850 123.191 121.223 0.198 0.000 2.448 214 L HA 0.345 4.684 4.340 -0.002 0.000 0.278 214 L C 0.891 177.879 176.870 0.197 0.000 1.201 214 L CA -0.392 54.567 54.840 0.198 0.000 1.036 214 L CB -1.341 40.796 42.059 0.131 0.000 1.325 214 L HN 0.312 nan 8.230 nan 0.000 0.441 215 Y N 2.363 122.732 120.300 0.115 0.000 2.511 215 Y HA -0.031 4.518 4.550 -0.002 0.000 0.347 215 Y C 0.753 176.707 175.900 0.090 0.000 1.257 215 Y CA 0.781 58.938 58.100 0.094 0.000 1.469 215 Y CB 0.798 39.312 38.460 0.090 0.000 1.353 215 Y HN 0.464 nan 8.280 nan 0.000 0.617 216 T N 6.209 120.964 114.554 0.335 0.000 3.209 216 T HA 0.209 4.558 4.350 -0.002 0.000 0.366 216 T C -2.731 172.120 174.700 0.251 0.000 1.293 216 T CA -1.207 61.033 62.100 0.233 0.000 1.417 216 T CB 0.393 69.332 68.868 0.118 0.000 1.013 216 T HN 0.382 nan 8.240 nan 0.000 0.572 217 P HA 0.127 nan 4.420 nan 0.000 0.267 217 P C -0.091 177.298 177.300 0.147 0.000 1.201 217 P CA -0.041 63.174 63.100 0.192 0.000 0.775 217 P CB 0.931 32.703 31.700 0.120 0.000 0.854 218 D N 1.114 121.589 120.400 0.124 0.000 2.344 218 D HA -0.010 4.629 4.640 -0.002 0.000 0.242 218 D C 0.137 176.499 176.300 0.103 0.000 1.159 218 D CA 0.566 54.631 54.000 0.108 0.000 0.859 218 D CB -0.017 40.837 40.800 0.090 0.000 0.925 218 D HN 0.272 nan 8.370 nan 0.000 0.510 219 Q N 1.028 120.894 119.800 0.111 0.000 3.207 219 Q HA 0.117 4.456 4.340 -0.002 0.000 0.335 219 Q C -0.126 175.982 176.000 0.180 0.000 1.374 219 Q CA -0.116 55.759 55.803 0.120 0.000 1.023 219 Q CB -0.031 28.766 28.738 0.098 0.000 1.576 219 Q HN 0.200 nan 8.270 nan 0.000 0.515 220 K N -1.050 119.471 120.400 0.202 0.000 2.578 220 K HA 0.320 4.639 4.320 -0.002 0.000 0.250 220 K C -0.981 175.823 176.600 0.339 0.000 0.955 220 K CA -0.674 55.777 56.287 0.273 0.000 0.825 220 K CB 1.128 33.740 32.500 0.186 0.000 1.151 220 K HN 0.277 nan 8.250 nan 0.000 0.432 221 H N 2.524 121.717 119.070 0.206 0.000 3.195 221 H HA -0.097 4.458 4.556 -0.002 0.000 0.302 221 H C 0.189 175.701 175.328 0.306 0.000 0.950 221 H CA 0.490 56.711 56.048 0.289 0.000 1.398 221 H CB 0.919 30.987 29.762 0.510 0.000 1.377 221 H HN 0.660 nan 8.280 nan 0.000 0.572 222 Q N 2.450 122.466 119.800 0.361 0.000 2.490 222 Q HA 0.012 4.351 4.340 -0.002 0.000 0.190 222 Q C 0.606 176.811 176.000 0.342 0.000 0.969 222 Q CA 0.195 56.169 55.803 0.285 0.000 0.844 222 Q CB 0.340 29.182 28.738 0.173 0.000 1.050 222 Q HN 0.273 nan 8.270 nan 0.000 0.601 223 K N 1.801 122.344 120.400 0.238 0.000 2.901 223 K HA 0.184 4.503 4.320 -0.002 0.000 0.199 223 K C -1.751 174.914 176.600 0.109 0.000 1.140 223 K CA 0.041 56.456 56.287 0.214 0.000 1.030 223 K CB 0.197 32.771 32.500 0.123 0.000 1.437 223 K HN 0.034 nan 8.250 nan 0.000 0.552 224 E N 1.214 121.411 120.200 -0.005 0.000 2.241 224 E HA 0.295 4.644 4.350 -0.002 0.000 0.263 224 E C -2.276 173.768 176.600 -0.927 0.000 0.882 224 E CA -2.238 53.931 56.400 -0.385 0.000 0.769 224 E CB 1.656 31.117 29.700 -0.399 0.000 1.185 224 E HN 0.037 nan 8.360 nan 0.000 0.415 225 P HA -0.121 nan 4.420 nan 0.000 0.215 225 P C -1.914 175.310 177.300 -0.127 0.000 1.163 225 P CA 1.185 64.223 63.100 -0.103 0.000 0.894 225 P CB -0.856 30.819 31.700 -0.043 0.000 0.791 226 P HA 0.053 nan 4.420 nan 0.000 0.268 226 P C -0.882 176.407 177.300 -0.018 0.000 1.485 226 P CA 0.470 63.660 63.100 0.148 0.000 1.102 226 P CB -1.021 30.755 31.700 0.128 0.000 1.501 227 F N 3.463 123.652 119.950 0.397 0.000 2.303 227 F HA 0.256 4.782 4.527 -0.002 0.000 0.368 227 F C 0.660 176.689 175.800 0.382 0.000 1.105 227 F CA -0.790 57.480 58.000 0.450 0.000 1.153 227 F CB 0.345 39.539 39.000 0.323 0.000 1.362 227 F HN 0.042 nan 8.300 nan 0.000 0.511 228 L N 3.519 125.076 121.223 0.556 0.000 2.536 228 L HA 0.063 4.402 4.340 -0.002 0.000 0.282 228 L C -0.663 176.409 176.870 0.337 0.000 1.147 228 L CA 0.110 55.192 54.840 0.403 0.000 0.936 228 L CB -0.348 41.926 42.059 0.358 0.000 1.279 228 L HN 0.617 nan 8.230 nan 0.000 0.461 229 W N 6.447 127.857 121.300 0.183 0.000 2.656 229 W HA 0.495 5.154 4.660 -0.002 0.000 0.327 229 W C 0.098 176.723 176.519 0.176 0.000 1.041 229 W CA -1.031 56.390 57.345 0.126 0.000 1.229 229 W CB 1.155 30.694 29.460 0.131 0.000 1.397 229 W HN 0.314 nan 8.180 nan 0.000 0.479 230 M N 5.347 124.529 119.600 -0.697 0.000 2.612 230 M HA -0.207 4.272 4.480 -0.002 0.000 0.194 230 M C 1.013 177.051 176.300 -0.437 0.000 0.530 230 M CA 1.881 56.706 55.300 -0.792 0.000 0.548 230 M CB -2.412 29.267 32.600 -1.535 0.000 2.013 230 M HN 1.524 nan 8.290 nan 0.000 0.711 231 G N -1.261 107.374 108.800 -0.275 0.000 2.132 231 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.234 231 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.234 231 G C -0.369 174.335 174.900 -0.326 0.000 0.989 231 G CA 0.371 45.291 45.100 -0.299 0.000 0.676 231 G HN 0.599 nan 8.290 nan 0.000 0.522 232 Y N -0.617 119.710 120.300 0.046 0.000 2.665 232 Y HA 0.682 5.231 4.550 -0.002 0.000 0.336 232 Y C 0.340 176.349 175.900 0.182 0.000 1.085 232 Y CA -1.247 56.928 58.100 0.125 0.000 1.096 232 Y CB 1.255 39.747 38.460 0.053 0.000 1.301 232 Y HN 0.057 nan 8.280 nan 0.000 0.493 233 E N 2.117 122.532 120.200 0.357 0.000 2.141 233 E HA 0.379 4.728 4.350 -0.002 0.000 0.259 233 E C -1.486 175.190 176.600 0.126 0.000 0.883 233 E CA -0.390 56.130 56.400 0.199 0.000 0.744 233 E CB 1.280 31.014 29.700 0.057 0.000 1.150 233 E HN 0.394 nan 8.360 nan 0.000 0.420 234 L N 4.277 125.692 121.223 0.321 0.000 2.261 234 L HA 0.354 4.693 4.340 -0.002 0.000 0.289 234 L C 0.114 177.289 176.870 0.509 0.000 1.059 234 L CA -0.279 54.818 54.840 0.428 0.000 0.816 234 L CB -0.027 42.383 42.059 0.586 0.000 1.191 234 L HN 0.480 nan 8.230 nan 0.000 0.431 235 H N 3.656 122.973 119.070 0.412 0.000 2.525 235 H HA 0.218 4.773 4.556 -0.002 0.000 0.340 235 H C -1.364 174.200 175.328 0.392 0.000 1.168 235 H CA -1.983 54.267 56.048 0.338 0.000 1.247 235 H CB 1.556 31.447 29.762 0.214 0.000 1.568 235 H HN 0.378 nan 8.280 nan 0.000 0.536 236 P HA -0.277 nan 4.420 nan 0.000 0.217 236 P C 0.514 178.048 177.300 0.390 0.000 1.158 236 P CA 2.014 65.332 63.100 0.363 0.000 0.887 236 P CB 0.395 32.233 31.700 0.230 0.000 0.792 237 D N -2.671 117.917 120.400 0.312 0.000 2.454 237 D HA 0.135 4.774 4.640 -0.002 0.000 0.219 237 D C 0.662 177.036 176.300 0.122 0.000 1.081 237 D CA 0.379 54.523 54.000 0.240 0.000 0.867 237 D CB 0.225 41.125 40.800 0.166 0.000 1.054 237 D HN 0.126 nan 8.370 nan 0.000 0.500 238 K N -0.441 120.030 120.400 0.118 0.000 2.439 238 K HA 0.597 4.916 4.320 -0.002 0.000 0.260 238 K C -1.138 175.441 176.600 -0.035 0.000 1.032 238 K CA -0.808 55.443 56.287 -0.061 0.000 0.882 238 K CB 2.323 34.858 32.500 0.058 0.000 1.420 238 K HN 0.157 nan 8.250 nan 0.000 0.455 239 W N -1.201 119.992 121.300 -0.178 0.000 3.025 239 W HA 0.763 5.422 4.660 -0.002 0.000 0.343 239 W C -1.207 175.259 176.519 -0.089 0.000 1.246 239 W CA -0.764 56.465 57.345 -0.193 0.000 1.178 239 W CB 1.144 30.454 29.460 -0.251 0.000 1.463 239 W HN 0.590 nan 8.180 nan 0.000 0.578 240 T N -0.166 114.569 114.554 0.300 0.000 2.700 240 T HA 0.403 4.752 4.350 -0.002 0.000 0.307 240 T C -0.778 174.198 174.700 0.459 0.000 1.580 240 T CA -0.120 62.089 62.100 0.182 0.000 0.992 240 T CB 0.868 69.690 68.868 -0.076 0.000 1.577 240 T HN 1.071 nan 8.240 nan 0.000 0.496 241 V N 1.345 121.447 119.914 0.314 0.000 2.963 241 V HA 0.466 4.585 4.120 -0.002 0.000 0.306 241 V C 0.519 176.745 176.094 0.221 0.000 1.077 241 V CA -0.347 62.099 62.300 0.243 0.000 1.124 241 V CB 0.041 31.961 31.823 0.161 0.000 0.987 241 V HN 0.957 nan 8.190 nan 0.000 0.487 242 Q N 2.466 122.384 119.800 0.196 0.000 2.394 242 Q HA 0.305 4.644 4.340 -0.002 0.000 0.248 242 Q C -2.228 173.867 176.000 0.158 0.000 0.992 242 Q CA -1.531 54.365 55.803 0.155 0.000 0.888 242 Q CB 0.209 29.006 28.738 0.097 0.000 1.257 242 Q HN 0.670 nan 8.270 nan 0.000 0.462 243 P HA -0.169 nan 4.420 nan 0.000 0.255 243 P C -1.028 176.338 177.300 0.111 0.000 1.141 243 P CA 0.687 63.851 63.100 0.108 0.000 0.767 243 P CB 0.050 31.793 31.700 0.071 0.000 0.726 244 I N 5.527 126.177 120.570 0.134 0.000 2.328 244 I HA 0.205 4.374 4.170 -0.002 0.000 0.287 244 I C -0.847 175.311 176.117 0.068 0.000 1.012 244 I CA -0.511 60.867 61.300 0.129 0.000 1.195 244 I CB 1.163 39.278 38.000 0.192 0.000 1.350 244 I HN -0.033 nan 8.210 nan 0.000 0.464 245 V N 8.748 128.692 119.914 0.049 0.000 2.293 245 V HA 0.312 4.431 4.120 -0.002 0.000 0.275 245 V C -0.069 176.047 176.094 0.036 0.000 1.021 245 V CA -0.735 61.585 62.300 0.033 0.000 0.815 245 V CB 0.983 32.820 31.823 0.023 0.000 1.025 245 V HN 0.503 nan 8.190 nan 0.000 0.448 246 L N 8.921 130.166 121.223 0.036 0.000 2.453 246 L HA 0.382 4.721 4.340 -0.002 0.000 0.272 246 L C -1.504 175.421 176.870 0.091 0.000 1.182 246 L CA -0.954 53.921 54.840 0.059 0.000 0.858 246 L CB 0.395 42.478 42.059 0.040 0.000 1.120 246 L HN 0.443 nan 8.230 nan 0.000 0.474 247 P HA 0.163 nan 4.420 nan 0.000 0.275 247 P C -1.178 176.244 177.300 0.203 0.000 1.228 247 P CA -0.435 62.753 63.100 0.147 0.000 0.786 247 P CB 0.928 32.745 31.700 0.196 0.000 0.927 248 E N 2.294 122.520 120.200 0.043 0.000 2.220 248 E HA 0.406 4.755 4.350 -0.002 0.000 0.256 248 E C -0.997 175.487 176.600 -0.192 0.000 0.881 248 E CA -0.654 55.754 56.400 0.012 0.000 0.766 248 E CB 0.736 30.450 29.700 0.023 0.000 1.187 248 E HN 0.405 nan 8.360 nan 0.000 0.419 249 K N 2.787 122.942 120.400 -0.408 0.000 2.551 249 K HA 0.330 4.649 4.320 -0.002 0.000 0.269 249 K C -0.398 175.872 176.600 -0.551 0.000 0.949 249 K CA -0.770 55.167 56.287 -0.583 0.000 0.849 249 K CB 1.219 33.198 32.500 -0.869 0.000 1.411 249 K HN 0.277 nan 8.250 nan 0.000 0.432 250 D N 1.220 121.408 120.400 -0.354 0.000 2.083 250 D HA -0.145 4.494 4.640 -0.002 0.000 0.199 250 D C 0.628 176.799 176.300 -0.214 0.000 0.980 250 D CA 1.273 55.163 54.000 -0.184 0.000 0.851 250 D CB -0.744 39.989 40.800 -0.113 0.000 0.997 250 D HN 0.560 nan 8.370 nan 0.000 0.449 251 S N -1.727 113.815 115.700 -0.263 0.000 2.617 251 S HA 0.549 5.018 4.470 -0.002 0.000 0.283 251 S C -0.953 173.441 174.600 -0.343 0.000 1.189 251 S CA -1.002 57.114 58.200 -0.140 0.000 1.036 251 S CB 0.877 64.048 63.200 -0.048 0.000 1.014 251 S HN 0.374 nan 8.310 nan 0.000 0.522 252 W N 0.398 121.692 121.300 -0.009 0.000 2.844 252 W HA 0.577 5.236 4.660 -0.002 0.000 0.340 252 W C 0.238 176.751 176.519 -0.009 0.000 1.093 252 W CA -0.672 56.667 57.345 -0.010 0.000 1.212 252 W CB 1.517 30.971 29.460 -0.010 0.000 1.422 252 W HN 0.887 nan 8.180 nan 0.000 0.515 253 T N -2.194 112.482 114.554 0.204 0.000 2.944 253 T HA 0.372 4.721 4.350 -0.002 0.000 0.284 253 T C 0.776 175.552 174.700 0.126 0.000 1.010 253 T CA -0.705 61.466 62.100 0.119 0.000 1.025 253 T CB 1.352 70.258 68.868 0.063 0.000 1.079 253 T HN 0.241 nan 8.240 nan 0.000 0.516 254 V N 1.860 121.820 119.914 0.077 0.000 2.222 254 V HA -0.281 3.838 4.120 -0.002 0.000 0.252 254 V C 3.002 179.132 176.094 0.059 0.000 1.060 254 V CA 2.546 64.879 62.300 0.055 0.000 1.027 254 V CB -1.047 30.796 31.823 0.033 0.000 0.644 254 V HN 1.064 nan 8.190 nan 0.000 0.448 255 N N 0.031 118.762 118.700 0.053 0.000 2.132 255 N HA -0.246 4.493 4.740 -0.002 0.000 0.191 255 N C 1.533 177.089 175.510 0.077 0.000 1.015 255 N CA 2.168 55.247 53.050 0.049 0.000 0.864 255 N CB -0.345 38.163 38.487 0.035 0.000 1.006 255 N HN 0.543 nan 8.380 nan 0.000 0.430 256 D N 0.709 121.185 120.400 0.127 0.000 2.149 256 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 256 D C 2.033 178.458 176.300 0.208 0.000 0.990 256 D CA 0.587 54.721 54.000 0.224 0.000 0.839 256 D CB -0.145 40.881 40.800 0.377 0.000 0.948 256 D HN 0.348 nan 8.370 nan 0.000 0.460 257 I N 0.894 121.536 120.570 0.120 0.000 2.286 257 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 257 I C 2.626 178.737 176.117 -0.009 0.000 1.115 257 I CA 0.383 61.678 61.300 -0.009 0.000 1.392 257 I CB -1.450 36.530 38.000 -0.034 0.000 1.065 257 I HN 0.098 nan 8.210 nan 0.000 0.418 258 C N 1.551 120.863 119.300 0.019 0.000 2.440 258 C HA -0.188 4.271 4.460 -0.002 0.000 0.282 258 C C 2.824 177.825 174.990 0.018 0.000 1.223 258 C CA 0.843 59.870 59.018 0.014 0.000 1.744 258 C CB -0.954 26.797 27.740 0.018 0.000 2.061 258 C HN 0.483 nan 8.230 nan 0.000 0.456 259 K N 0.327 120.747 120.400 0.034 0.000 2.163 259 K HA -0.273 4.046 4.320 -0.002 0.000 0.210 259 K C 1.720 178.341 176.600 0.036 0.000 1.048 259 K CA 1.673 57.980 56.287 0.034 0.000 0.928 259 K CB -0.596 31.938 32.500 0.056 0.000 0.716 259 K HN 0.398 nan 8.250 nan 0.000 0.459 260 L N 1.040 122.284 121.223 0.035 0.000 1.948 260 L HA -0.176 4.162 4.340 -0.002 0.000 0.212 260 L C 2.174 179.036 176.870 -0.013 0.000 1.074 260 L CA 1.537 56.375 54.840 -0.002 0.000 0.753 260 L CB -0.572 41.427 42.059 -0.101 0.000 0.888 260 L HN -0.079 nan 8.230 nan 0.000 0.432 261 V N 0.481 120.378 119.914 -0.029 0.000 2.453 261 V HA -0.261 3.858 4.120 -0.002 0.000 0.252 261 V C 2.579 178.689 176.094 0.026 0.000 1.068 261 V CA 1.807 64.100 62.300 -0.013 0.000 1.070 261 V CB -1.762 30.049 31.823 -0.020 0.000 0.664 261 V HN 0.700 nan 8.190 nan 0.000 0.461 262 G N -0.661 108.157 108.800 0.030 0.000 2.408 262 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 262 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 262 G C 1.631 176.585 174.900 0.089 0.000 1.150 262 G CA 0.979 46.109 45.100 0.050 0.000 0.776 262 G HN 0.437 nan 8.290 nan 0.000 0.542 263 K N -0.168 120.274 120.400 0.070 0.000 1.984 263 K HA 0.111 4.430 4.320 -0.002 0.000 0.209 263 K C 2.476 179.171 176.600 0.158 0.000 1.046 263 K CA 0.497 56.849 56.287 0.108 0.000 0.934 263 K CB -0.458 32.080 32.500 0.063 0.000 0.717 263 K HN 0.102 nan 8.250 nan 0.000 0.438 264 L N 1.628 122.898 121.223 0.078 0.000 2.043 264 L HA -0.215 4.124 4.340 -0.002 0.000 0.212 264 L C 1.959 178.878 176.870 0.081 0.000 1.075 264 L CA 1.674 56.544 54.840 0.050 0.000 0.752 264 L CB -1.419 40.638 42.059 -0.003 0.000 0.891 264 L HN 0.355 nan 8.230 nan 0.000 0.432 265 N N -0.778 117.983 118.700 0.101 0.000 2.188 265 N HA -0.226 4.513 4.740 -0.002 0.000 0.184 265 N C 1.712 177.314 175.510 0.154 0.000 1.018 265 N CA 0.860 53.975 53.050 0.108 0.000 0.858 265 N CB -0.181 38.369 38.487 0.105 0.000 0.989 265 N HN 0.541 nan 8.380 nan 0.000 0.426 266 W N 1.660 122.974 121.300 0.024 0.000 2.525 266 W HA 0.019 4.678 4.660 -0.002 0.000 0.259 266 W C 1.229 177.790 176.519 0.071 0.000 1.253 266 W CA 1.069 58.428 57.345 0.023 0.000 1.262 266 W CB -0.019 29.430 29.460 -0.018 0.000 1.122 266 W HN -0.020 nan 8.180 nan 0.000 0.607 267 A N 0.113 122.941 122.820 0.015 0.000 2.081 267 A HA -0.019 4.300 4.320 -0.002 0.000 0.214 267 A C 1.951 179.577 177.584 0.070 0.000 1.158 267 A CA 1.084 53.148 52.037 0.044 0.000 0.724 267 A CB -0.768 18.307 19.000 0.125 0.000 0.826 267 A HN 0.158 nan 8.150 nan 0.000 0.463 268 S N 0.248 115.962 115.700 0.024 0.000 2.500 268 S HA -0.184 4.285 4.470 -0.002 0.000 0.239 268 S C 1.821 176.411 174.600 -0.017 0.000 0.989 268 S CA 1.078 59.286 58.200 0.013 0.000 0.951 268 S CB -0.276 62.928 63.200 0.006 0.000 0.759 268 S HN 0.683 nan 8.310 nan 0.000 0.523 269 Q N -0.234 119.538 119.800 -0.046 0.000 2.077 269 Q HA -0.120 4.219 4.340 -0.002 0.000 0.206 269 Q C 1.843 177.906 176.000 0.104 0.000 0.989 269 Q CA 1.521 57.337 55.803 0.022 0.000 0.853 269 Q CB -0.070 28.612 28.738 -0.092 0.000 0.907 269 Q HN 0.526 nan 8.270 nan 0.000 0.418 270 I N -2.411 118.171 120.570 0.019 0.000 4.770 270 I HA 0.025 4.194 4.170 -0.002 0.000 0.327 270 I C -0.587 175.421 176.117 -0.181 0.000 1.271 270 I CA -0.072 61.171 61.300 -0.095 0.000 1.320 270 I CB 0.818 38.661 38.000 -0.261 0.000 1.319 270 I HN -0.063 nan 8.210 nan 0.000 0.462 271 Y N 5.401 125.665 120.300 -0.059 0.000 2.640 271 Y HA 0.278 4.827 4.550 -0.002 0.000 0.355 271 Y C -1.929 173.939 175.900 -0.055 0.000 1.088 271 Y CA -2.788 55.280 58.100 -0.054 0.000 1.443 271 Y CB -0.642 37.793 38.460 -0.041 0.000 1.224 271 Y HN 0.116 nan 8.280 nan 0.000 0.516 272 P HA 0.012 nan 4.420 nan 0.000 0.269 272 P C 0.885 178.208 177.300 0.038 0.000 1.217 272 P CA 0.914 64.028 63.100 0.024 0.000 0.783 272 P CB 1.036 32.742 31.700 0.009 0.000 0.898 273 G N 1.581 110.387 108.800 0.010 0.000 2.175 273 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.265 273 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.265 273 G C 0.374 175.274 174.900 0.000 0.000 0.979 273 G CA -0.039 45.065 45.100 0.007 0.000 0.663 273 G HN 0.544 nan 8.290 nan 0.000 0.533 274 I N 0.675 121.249 120.570 0.006 0.000 2.618 274 I HA 0.200 4.369 4.170 -0.002 0.000 0.284 274 I C 0.638 176.747 176.117 -0.013 0.000 1.146 274 I CA 0.726 62.022 61.300 -0.007 0.000 1.425 274 I CB 0.609 38.611 38.000 0.003 0.000 1.383 274 I HN 0.059 nan 8.210 nan 0.000 0.562 275 K N 5.324 125.709 120.400 -0.025 0.000 2.378 275 K HA 0.437 4.756 4.320 -0.002 0.000 0.252 275 K C -0.014 176.563 176.600 -0.038 0.000 0.931 275 K CA -0.590 55.680 56.287 -0.029 0.000 0.794 275 K CB 2.609 35.087 32.500 -0.038 0.000 1.181 275 K HN 0.470 nan 8.250 nan 0.000 0.425 276 V N -0.924 118.970 119.914 -0.034 0.000 3.330 276 V HA 0.199 4.318 4.120 -0.002 0.000 0.309 276 V C 1.538 177.604 176.094 -0.046 0.000 1.481 276 V CA -0.264 62.010 62.300 -0.044 0.000 1.068 276 V CB 0.320 32.126 31.823 -0.030 0.000 0.935 276 V HN 0.641 nan 8.190 nan 0.000 0.453 277 R N 1.685 122.158 120.500 -0.044 0.000 2.171 277 R HA -0.194 4.145 4.340 -0.002 0.000 0.232 277 R C 2.347 178.616 176.300 -0.051 0.000 1.116 277 R CA 2.866 58.938 56.100 -0.047 0.000 0.901 277 R CB -0.657 29.612 30.300 -0.053 0.000 0.850 277 R HN 0.543 nan 8.270 nan 0.000 0.431 278 Q N 0.214 119.979 119.800 -0.058 0.000 2.030 278 Q HA -0.176 4.163 4.340 -0.002 0.000 0.204 278 Q C 2.412 178.370 176.000 -0.070 0.000 0.986 278 Q CA 1.876 57.642 55.803 -0.061 0.000 0.843 278 Q CB -0.645 28.055 28.738 -0.063 0.000 0.904 278 Q HN 0.445 nan 8.270 nan 0.000 0.420 279 L N 0.656 121.827 121.223 -0.087 0.000 2.089 279 L HA -0.256 4.083 4.340 -0.002 0.000 0.213 279 L C 2.375 179.194 176.870 -0.086 0.000 1.079 279 L CA 1.291 56.064 54.840 -0.112 0.000 0.758 279 L CB -0.318 41.660 42.059 -0.134 0.000 0.891 279 L HN 0.150 nan 8.230 nan 0.000 0.433 280 S N -0.894 114.768 115.700 -0.062 0.000 2.402 280 S HA -0.148 4.321 4.470 -0.002 0.000 0.229 280 S C 1.828 176.407 174.600 -0.035 0.000 1.021 280 S CA 0.907 59.082 58.200 -0.042 0.000 0.974 280 S CB -0.053 63.129 63.200 -0.030 0.000 0.800 280 S HN 0.368 nan 8.310 nan 0.000 0.484 281 K N 0.683 121.059 120.400 -0.039 0.000 2.209 281 K HA -0.011 4.308 4.320 -0.002 0.000 0.204 281 K C 1.580 178.163 176.600 -0.028 0.000 1.048 281 K CA 0.682 56.951 56.287 -0.031 0.000 0.940 281 K CB -0.281 32.200 32.500 -0.033 0.000 0.729 281 K HN 0.191 nan 8.250 nan 0.000 0.451 282 L N 0.339 121.540 121.223 -0.037 0.000 2.127 282 L HA -0.183 4.156 4.340 -0.002 0.000 0.211 282 L C 1.290 178.149 176.870 -0.017 0.000 1.089 282 L CA 1.542 56.363 54.840 -0.032 0.000 0.757 282 L CB -0.442 41.587 42.059 -0.049 0.000 0.899 282 L HN 0.107 nan 8.230 nan 0.000 0.434 283 L N -1.366 119.847 121.223 -0.017 0.000 2.851 283 L HA 0.203 4.542 4.340 -0.002 0.000 0.237 283 L C 0.577 177.444 176.870 -0.005 0.000 1.257 283 L CA 0.206 55.041 54.840 -0.007 0.000 1.061 283 L CB -0.744 41.311 42.059 -0.006 0.000 1.372 283 L HN -0.056 nan 8.230 nan 0.000 0.493 284 R N 1.338 121.834 120.500 -0.007 0.000 2.234 284 R HA 0.587 4.926 4.340 -0.002 0.000 0.324 284 R C 0.499 176.798 176.300 -0.002 0.000 1.054 284 R CA 0.243 56.340 56.100 -0.005 0.000 0.912 284 R CB 0.888 31.183 30.300 -0.009 0.000 1.030 284 R HN 0.410 nan 8.270 nan 0.000 0.455 285 G N 1.680 110.480 108.800 0.000 0.000 2.699 285 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.686 285 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.686 285 G C -0.205 174.697 174.900 0.003 0.000 1.301 285 G CA -0.636 44.465 45.100 0.002 0.000 0.816 285 G HN 0.719 nan 8.290 nan 0.000 0.595 286 T N -0.249 114.308 114.554 0.004 0.000 2.872 286 T HA 0.379 4.728 4.350 -0.002 0.000 0.292 286 T C 0.121 174.824 174.700 0.005 0.000 1.036 286 T CA 0.982 63.085 62.100 0.005 0.000 1.136 286 T CB 0.545 69.416 68.868 0.004 0.000 1.052 286 T HN 1.006 nan 8.240 nan 0.000 0.512 287 K N 0.720 121.123 120.400 0.006 0.000 2.711 287 K HA 0.648 4.967 4.320 -0.002 0.000 0.294 287 K C -1.255 175.350 176.600 0.007 0.000 1.037 287 K CA -0.815 55.476 56.287 0.007 0.000 0.858 287 K CB 2.017 34.522 32.500 0.009 0.000 1.521 287 K HN 0.852 nan 8.250 nan 0.000 0.386 288 A N 1.148 123.973 122.820 0.009 0.000 2.365 288 A HA 0.550 4.869 4.320 -0.002 0.000 0.318 288 A C 1.051 178.643 177.584 0.012 0.000 1.091 288 A CA -0.702 51.340 52.037 0.008 0.000 0.763 288 A CB 0.659 19.663 19.000 0.005 0.000 1.248 288 A HN 0.681 nan 8.150 nan 0.000 0.442 289 L N 1.004 122.234 121.223 0.011 0.000 2.051 289 L HA -0.280 4.059 4.340 -0.002 0.000 0.214 289 L C 2.857 179.739 176.870 0.019 0.000 1.076 289 L CA 2.364 57.213 54.840 0.015 0.000 0.758 289 L CB -0.833 41.232 42.059 0.010 0.000 0.890 289 L HN 0.992 nan 8.230 nan 0.000 0.433 290 T N -3.237 111.324 114.554 0.012 0.000 2.770 290 T HA -0.116 4.233 4.350 -0.002 0.000 0.263 290 T C 0.761 175.471 174.700 0.017 0.000 1.039 290 T CA -0.000 62.106 62.100 0.011 0.000 1.142 290 T CB -0.555 68.315 68.868 0.003 0.000 0.868 290 T HN 0.294 nan 8.240 nan 0.000 0.435 291 E N 1.174 121.384 120.200 0.016 0.000 2.892 291 E HA 0.045 4.394 4.350 -0.002 0.000 0.273 291 E C -0.840 175.778 176.600 0.031 0.000 0.921 291 E CA -0.082 56.330 56.400 0.019 0.000 0.968 291 E CB 0.368 30.079 29.700 0.017 0.000 0.941 291 E HN 0.183 nan 8.360 nan 0.000 0.492 292 V N 5.771 125.704 119.914 0.031 0.000 2.284 292 V HA 0.119 4.238 4.120 -0.002 0.000 0.260 292 V C 0.112 176.240 176.094 0.056 0.000 1.084 292 V CA -0.398 61.931 62.300 0.048 0.000 0.894 292 V CB 0.153 31.996 31.823 0.033 0.000 1.119 292 V HN 0.464 nan 8.190 nan 0.000 0.484 293 I N 8.667 129.279 120.570 0.070 0.000 2.519 293 I HA 0.505 4.674 4.170 -0.002 0.000 0.287 293 I C -2.031 174.137 176.117 0.085 0.000 1.047 293 I CA -1.808 59.528 61.300 0.060 0.000 1.381 293 I CB 1.512 39.538 38.000 0.042 0.000 1.417 293 I HN 0.392 nan 8.210 nan 0.000 0.540 294 P HA 0.203 nan 4.420 nan 0.000 0.296 294 P C -1.102 176.222 177.300 0.041 0.000 1.306 294 P CA -0.591 62.551 63.100 0.070 0.000 0.818 294 P CB 1.209 32.937 31.700 0.047 0.000 0.969 295 L N 4.023 125.277 121.223 0.051 0.000 2.565 295 L HA 0.098 4.437 4.340 -0.002 0.000 0.275 295 L C 1.867 178.729 176.870 -0.014 0.000 1.137 295 L CA 0.777 55.604 54.840 -0.022 0.000 0.915 295 L CB -0.802 41.225 42.059 -0.053 0.000 1.232 295 L HN 0.520 nan 8.230 nan 0.000 0.473 296 T N -0.164 114.374 114.554 -0.028 0.000 2.589 296 T HA 0.026 4.375 4.350 -0.002 0.000 0.342 296 T C 1.233 175.918 174.700 -0.025 0.000 1.044 296 T CA -0.296 61.791 62.100 -0.022 0.000 1.020 296 T CB 0.597 69.449 68.868 -0.027 0.000 1.070 296 T HN 0.565 nan 8.240 nan 0.000 0.524 297 E N 0.860 121.048 120.200 -0.021 0.000 2.000 297 E HA -0.154 4.194 4.350 -0.002 0.000 0.199 297 E C 2.161 178.742 176.600 -0.032 0.000 1.011 297 E CA 1.774 58.162 56.400 -0.021 0.000 0.836 297 E CB -0.682 29.006 29.700 -0.019 0.000 0.778 297 E HN 0.742 nan 8.360 nan 0.000 0.462 298 E N 1.114 121.292 120.200 -0.037 0.000 2.072 298 E HA -0.257 4.092 4.350 -0.002 0.000 0.218 298 E C 1.977 178.542 176.600 -0.059 0.000 1.051 298 E CA 1.795 58.167 56.400 -0.046 0.000 0.880 298 E CB -0.830 28.842 29.700 -0.048 0.000 0.783 298 E HN 0.363 nan 8.360 nan 0.000 0.473 299 A N 1.274 124.051 122.820 -0.072 0.000 1.896 299 A HA -0.344 3.975 4.320 -0.002 0.000 0.220 299 A C 2.112 179.629 177.584 -0.110 0.000 1.206 299 A CA 2.224 54.198 52.037 -0.105 0.000 0.647 299 A CB -0.731 18.195 19.000 -0.125 0.000 0.828 299 A HN 0.199 nan 8.150 nan 0.000 0.455 300 E N -0.816 119.336 120.200 -0.080 0.000 2.097 300 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 300 E C 2.007 178.579 176.600 -0.047 0.000 1.000 300 E CA 1.494 57.861 56.400 -0.055 0.000 0.804 300 E CB -0.537 29.152 29.700 -0.018 0.000 0.740 300 E HN 0.560 nan 8.360 nan 0.000 0.454 301 L N 1.422 122.619 121.223 -0.044 0.000 2.005 301 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 301 L C 2.333 179.174 176.870 -0.048 0.000 1.072 301 L CA 2.037 56.854 54.840 -0.038 0.000 0.744 301 L CB -0.626 41.412 42.059 -0.033 0.000 0.895 301 L HN 0.079 nan 8.230 nan 0.000 0.433 302 E N -0.529 119.635 120.200 -0.061 0.000 2.021 302 E HA -0.274 4.075 4.350 -0.002 0.000 0.200 302 E C 2.217 178.772 176.600 -0.076 0.000 1.015 302 E CA 1.755 58.115 56.400 -0.067 0.000 0.824 302 E CB -0.434 29.221 29.700 -0.076 0.000 0.762 302 E HN 0.441 nan 8.360 nan 0.000 0.454 303 L N 0.679 121.840 121.223 -0.102 0.000 2.137 303 L HA -0.227 4.112 4.340 -0.002 0.000 0.213 303 L C 2.177 179.004 176.870 -0.072 0.000 1.085 303 L CA 2.247 57.017 54.840 -0.116 0.000 0.760 303 L CB -1.265 40.687 42.059 -0.178 0.000 0.893 303 L HN 0.279 nan 8.230 nan 0.000 0.434 304 A N -0.034 122.755 122.820 -0.053 0.000 1.840 304 A HA -0.196 4.123 4.320 -0.002 0.000 0.214 304 A C 2.012 179.576 177.584 -0.034 0.000 1.198 304 A CA 1.330 53.348 52.037 -0.031 0.000 0.608 304 A CB -0.537 18.451 19.000 -0.021 0.000 0.839 304 A HN 0.571 nan 8.150 nan 0.000 0.443 305 E N -0.264 119.914 120.200 -0.036 0.000 2.118 305 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 305 E C 1.790 178.366 176.600 -0.040 0.000 0.992 305 E CA 1.337 57.718 56.400 -0.032 0.000 0.804 305 E CB -0.263 29.418 29.700 -0.031 0.000 0.741 305 E HN 0.605 nan 8.360 nan 0.000 0.458 306 N N 0.450 119.119 118.700 -0.052 0.000 2.396 306 N HA -0.083 4.656 4.740 -0.002 0.000 0.180 306 N C 1.592 177.052 175.510 -0.083 0.000 1.028 306 N CA 0.608 53.619 53.050 -0.065 0.000 0.893 306 N CB 0.118 38.563 38.487 -0.070 0.000 0.967 306 N HN -0.009 nan 8.380 nan 0.000 0.440 307 R N 0.031 120.491 120.500 -0.067 0.000 2.161 307 R HA 0.105 4.444 4.340 -0.002 0.000 0.213 307 R C 0.837 177.099 176.300 -0.062 0.000 1.055 307 R CA 0.704 56.766 56.100 -0.065 0.000 0.996 307 R CB 0.237 30.516 30.300 -0.034 0.000 0.901 307 R HN 0.131 nan 8.270 nan 0.000 0.456 308 E N 0.256 120.428 120.200 -0.046 0.000 2.482 308 E HA -0.060 4.289 4.350 -0.002 0.000 0.196 308 E C 1.578 178.158 176.600 -0.033 0.000 1.047 308 E CA 0.581 56.962 56.400 -0.031 0.000 0.869 308 E CB 0.265 29.954 29.700 -0.018 0.000 0.836 308 E HN 0.476 nan 8.360 nan 0.000 0.520 309 I N 0.033 120.567 120.570 -0.059 0.000 2.585 309 I HA -0.111 4.058 4.170 -0.002 0.000 0.254 309 I C 1.901 177.949 176.117 -0.115 0.000 1.129 309 I CA 0.446 61.719 61.300 -0.046 0.000 1.455 309 I CB -0.034 37.941 38.000 -0.042 0.000 1.111 309 I HN -0.002 nan 8.210 nan 0.000 0.433 310 L N 0.881 121.940 121.223 -0.272 0.000 2.622 310 L HA -0.052 4.287 4.340 -0.002 0.000 0.233 310 L C 2.221 179.008 176.870 -0.139 0.000 1.156 310 L CA 0.276 54.846 54.840 -0.451 0.000 0.866 310 L CB -0.504 41.292 42.059 -0.437 0.000 0.980 310 L HN 0.195 nan 8.230 nan 0.000 0.448 311 K N 1.205 121.575 120.400 -0.050 0.000 1.965 311 K HA -0.036 4.283 4.320 -0.002 0.000 0.214 311 K C 0.514 177.144 176.600 0.049 0.000 1.042 311 K CA 1.043 57.331 56.287 0.001 0.000 0.950 311 K CB -0.243 32.259 32.500 0.003 0.000 0.733 311 K HN 0.357 nan 8.250 nan 0.000 0.441 312 E N 3.557 123.799 120.200 0.070 0.000 2.003 312 E HA 0.109 4.458 4.350 -0.002 0.000 0.279 312 E C -2.169 174.523 176.600 0.155 0.000 1.132 312 E CA -1.634 54.815 56.400 0.082 0.000 0.888 312 E CB 0.330 30.064 29.700 0.057 0.000 1.056 312 E HN 0.214 nan 8.360 nan 0.000 0.399 313 P HA -0.068 nan 4.420 nan 0.000 0.267 313 P C -0.148 177.121 177.300 -0.051 0.000 1.200 313 P CA 0.015 63.203 63.100 0.147 0.000 0.772 313 P CB 0.813 32.568 31.700 0.091 0.000 0.855 314 V N -0.211 119.542 119.914 -0.268 0.000 3.166 314 V HA 0.755 4.874 4.120 -0.002 0.000 0.317 314 V C -0.206 175.704 176.094 -0.308 0.000 1.136 314 V CA -0.866 61.242 62.300 -0.319 0.000 1.035 314 V CB 1.505 33.060 31.823 -0.446 0.000 1.110 314 V HN 0.911 nan 8.190 nan 0.000 0.450 315 H N -0.897 117.885 119.070 -0.480 0.000 2.980 315 H HA 0.878 5.433 4.556 -0.002 0.000 0.367 315 H C -0.375 174.395 175.328 -0.931 0.000 1.206 315 H CA -0.831 54.834 56.048 -0.638 0.000 1.126 315 H CB 2.263 31.806 29.762 -0.364 0.000 1.838 315 H HN 1.066 nan 8.280 nan 0.000 0.552 316 G N 0.544 108.346 108.800 -1.662 0.000 2.453 316 G HA2 0.455 4.414 3.960 -0.002 0.000 0.323 316 G HA3 0.455 4.414 3.960 -0.002 0.000 0.323 316 G C -1.253 173.018 174.900 -1.048 0.000 1.198 316 G CA -0.728 43.395 45.100 -1.629 0.000 0.959 316 G HN 0.538 nan 8.290 nan 0.000 0.482 317 V N 1.720 121.454 119.914 -0.299 0.000 2.547 317 V HA 0.592 4.711 4.120 -0.002 0.000 0.299 317 V C -0.273 175.961 176.094 0.234 0.000 1.040 317 V CA -0.946 61.305 62.300 -0.082 0.000 0.913 317 V CB 0.858 32.626 31.823 -0.091 0.000 0.992 317 V HN 0.619 nan 8.190 nan 0.000 0.449 318 Y N 4.367 124.856 120.300 0.315 0.000 2.139 318 Y HA 0.138 4.687 4.550 -0.002 0.000 0.368 318 Y C 0.145 176.221 175.900 0.294 0.000 1.260 318 Y CA 0.702 58.974 58.100 0.287 0.000 1.696 318 Y CB 0.006 38.581 38.460 0.191 0.000 1.439 318 Y HN 0.696 nan 8.280 nan 0.000 0.707 319 Y N 1.022 121.538 120.300 0.361 0.000 2.352 319 Y HA 0.362 4.911 4.550 -0.002 0.000 0.326 319 Y C -0.935 175.050 175.900 0.141 0.000 1.166 319 Y CA -1.984 56.254 58.100 0.229 0.000 1.182 319 Y CB 1.274 39.930 38.460 0.326 0.000 1.216 319 Y HN 0.547 nan 8.280 nan 0.000 0.474 320 D N 7.089 127.137 120.400 -0.586 0.000 2.358 320 D HA 0.336 4.975 4.640 -0.002 0.000 0.253 320 D C -2.445 173.377 176.300 -0.797 0.000 1.288 320 D CA -2.219 51.450 54.000 -0.551 0.000 0.950 320 D CB 1.439 42.125 40.800 -0.190 0.000 1.197 320 D HN 0.315 nan 8.370 nan 0.000 0.550 321 P HA -0.045 nan 4.420 nan 0.000 0.259 321 P C 0.611 177.791 177.300 -0.200 0.000 1.307 321 P CA 0.378 63.160 63.100 -0.530 0.000 0.768 321 P CB -0.103 31.451 31.700 -0.244 0.000 1.199 322 S N -1.068 114.514 115.700 -0.196 0.000 2.524 322 S HA 0.114 4.583 4.470 -0.002 0.000 0.215 322 S C 0.536 175.095 174.600 -0.068 0.000 0.986 322 S CA -0.342 57.798 58.200 -0.099 0.000 0.911 322 S CB -0.382 62.766 63.200 -0.086 0.000 0.805 322 S HN 0.226 nan 8.310 nan 0.000 0.501 323 K N 1.725 122.081 120.400 -0.074 0.000 2.535 323 K HA 0.383 4.702 4.320 -0.002 0.000 0.251 323 K C -1.926 174.654 176.600 -0.032 0.000 0.942 323 K CA -0.838 55.423 56.287 -0.043 0.000 0.798 323 K CB 0.897 33.376 32.500 -0.035 0.000 1.267 323 K HN 0.137 nan 8.250 nan 0.000 0.434 324 D N 1.786 122.164 120.400 -0.036 0.000 2.406 324 D HA 0.068 4.707 4.640 -0.002 0.000 0.234 324 D C -0.157 176.077 176.300 -0.111 0.000 1.196 324 D CA -0.194 53.769 54.000 -0.062 0.000 0.881 324 D CB 0.336 41.092 40.800 -0.073 0.000 1.205 324 D HN 0.228 nan 8.370 nan 0.000 0.453 325 L N -0.078 121.022 121.223 -0.206 0.000 2.416 325 L HA 0.514 4.853 4.340 -0.002 0.000 0.262 325 L C -0.123 176.517 176.870 -0.383 0.000 1.093 325 L CA -0.645 53.992 54.840 -0.338 0.000 0.801 325 L CB 0.612 42.324 42.059 -0.577 0.000 1.191 325 L HN 0.421 nan 8.230 nan 0.000 0.459 326 I N 0.695 120.968 120.570 -0.495 0.000 2.533 326 I HA 0.683 4.852 4.170 -0.002 0.000 0.290 326 I C -0.577 175.077 176.117 -0.771 0.000 1.056 326 I CA -0.371 60.565 61.300 -0.605 0.000 1.057 326 I CB 2.016 39.666 38.000 -0.583 0.000 1.240 326 I HN 0.581 nan 8.210 nan 0.000 0.423 327 A N 4.960 127.418 122.820 -0.602 0.000 2.319 327 A HA 0.774 5.093 4.320 -0.002 0.000 0.310 327 A C -0.740 176.775 177.584 -0.115 0.000 1.152 327 A CA -0.502 51.313 52.037 -0.369 0.000 0.783 327 A CB 1.036 19.834 19.000 -0.337 0.000 1.184 327 A HN 0.694 nan 8.150 nan 0.000 0.474 328 E N 2.397 122.581 120.200 -0.026 0.000 2.199 328 E HA 0.708 5.057 4.350 -0.002 0.000 0.269 328 E C -1.313 175.407 176.600 0.199 0.000 0.899 328 E CA -0.466 56.000 56.400 0.110 0.000 0.772 328 E CB 1.292 31.085 29.700 0.154 0.000 1.155 328 E HN 0.654 nan 8.360 nan 0.000 0.408 329 I N 2.537 123.223 120.570 0.192 0.000 2.785 329 I HA 0.345 4.514 4.170 -0.002 0.000 0.302 329 I C -0.837 175.437 176.117 0.262 0.000 1.069 329 I CA -0.864 60.587 61.300 0.251 0.000 1.045 329 I CB 2.187 40.295 38.000 0.180 0.000 1.236 329 I HN 0.486 nan 8.210 nan 0.000 0.429 330 Q N 2.680 122.669 119.800 0.314 0.000 2.456 330 Q HA 0.388 4.726 4.340 -0.002 0.000 0.284 330 Q C -1.033 175.091 176.000 0.207 0.000 1.061 330 Q CA -0.981 54.965 55.803 0.239 0.000 0.799 330 Q CB 2.388 31.204 28.738 0.130 0.000 1.445 330 Q HN 0.330 nan 8.270 nan 0.000 0.411 331 K N 1.948 122.320 120.400 -0.045 0.000 2.262 331 K HA 0.069 4.388 4.320 -0.002 0.000 0.288 331 K C 0.360 176.757 176.600 -0.339 0.000 1.090 331 K CA -0.030 55.932 56.287 -0.542 0.000 0.918 331 K CB 0.502 32.623 32.500 -0.632 0.000 1.139 331 K HN 0.554 nan 8.250 nan 0.000 0.462 332 Q N 1.673 121.289 119.800 -0.307 0.000 1.967 332 Q HA -0.045 4.294 4.340 -0.002 0.000 0.202 332 Q C 0.850 176.735 176.000 -0.192 0.000 0.985 332 Q CA 1.578 57.276 55.803 -0.176 0.000 0.839 332 Q CB 0.028 28.697 28.738 -0.115 0.000 0.906 332 Q HN 0.836 nan 8.270 nan 0.000 0.423 333 G N -0.935 107.711 108.800 -0.257 0.000 2.721 333 G HA2 0.320 4.279 3.960 -0.002 0.000 0.296 333 G HA3 0.320 4.279 3.960 -0.002 0.000 0.296 333 G C -1.349 173.398 174.900 -0.254 0.000 1.383 333 G CA -0.731 44.248 45.100 -0.201 0.000 0.788 333 G HN -0.091 nan 8.290 nan 0.000 0.500 334 Q N 0.356 120.048 119.800 -0.180 0.000 2.242 334 Q HA 0.333 4.672 4.340 -0.002 0.000 0.284 334 Q C 1.297 177.202 176.000 -0.159 0.000 1.130 334 Q CA 1.354 57.058 55.803 -0.165 0.000 0.940 334 Q CB 0.523 29.189 28.738 -0.120 0.000 1.146 334 Q HN 1.733 nan 8.270 nan 0.000 0.388 335 G N 3.064 111.760 108.800 -0.174 0.000 2.383 335 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.229 335 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.229 335 G C 0.125 174.940 174.900 -0.142 0.000 1.089 335 G CA -0.029 45.018 45.100 -0.088 0.000 0.640 335 G HN 0.548 nan 8.290 nan 0.000 0.510 336 Q N -0.359 119.290 119.800 -0.250 0.000 2.293 336 Q HA 0.520 4.859 4.340 -0.002 0.000 0.251 336 Q C -0.859 174.913 176.000 -0.380 0.000 0.930 336 Q CA 0.033 55.719 55.803 -0.195 0.000 0.893 336 Q CB 0.820 29.479 28.738 -0.132 0.000 1.215 336 Q HN 0.482 nan 8.270 nan 0.000 0.425 337 W N 0.385 121.684 121.300 -0.003 0.000 3.138 337 W HA 0.385 5.044 4.660 -0.001 0.000 0.331 337 W C -0.710 175.873 176.519 0.107 0.000 1.166 337 W CA -0.577 56.812 57.345 0.074 0.000 1.212 337 W CB 1.702 31.249 29.460 0.145 0.000 1.399 337 W HN 0.500 nan 8.180 nan 0.000 0.514 338 T N -0.278 114.471 114.554 0.324 0.000 2.893 338 T HA 0.832 5.181 4.350 -0.002 0.000 0.291 338 T C -1.148 173.702 174.700 0.249 0.000 1.028 338 T CA -0.803 61.403 62.100 0.175 0.000 0.995 338 T CB 1.917 70.821 68.868 0.060 0.000 1.051 338 T HN 0.504 nan 8.240 nan 0.000 0.470 339 Y N -0.685 119.702 120.300 0.145 0.000 2.677 339 Y HA 0.812 5.361 4.550 -0.002 0.000 0.334 339 Y C -1.406 174.550 175.900 0.094 0.000 1.154 339 Y CA -1.377 56.795 58.100 0.119 0.000 1.070 339 Y CB 1.602 40.128 38.460 0.111 0.000 1.294 339 Y HN 0.772 nan 8.280 nan 0.000 0.475 340 Q N 1.887 121.882 119.800 0.325 0.000 2.327 340 Q HA 0.485 4.824 4.340 -0.002 0.000 0.265 340 Q C -1.935 174.147 176.000 0.137 0.000 0.993 340 Q CA -0.617 55.313 55.803 0.212 0.000 0.885 340 Q CB 2.430 31.251 28.738 0.138 0.000 1.379 340 Q HN 0.934 nan 8.270 nan 0.000 0.408 341 I N 3.545 124.172 120.570 0.095 0.000 2.377 341 I HA 0.577 4.746 4.170 -0.002 0.000 0.293 341 I C -0.633 175.408 176.117 -0.127 0.000 0.987 341 I CA -1.001 60.205 61.300 -0.157 0.000 1.185 341 I CB 0.837 38.760 38.000 -0.127 0.000 1.341 341 I HN 0.718 nan 8.210 nan 0.000 0.455 342 Y N 2.663 122.889 120.300 -0.124 0.000 2.677 342 Y HA 0.524 5.073 4.550 -0.002 0.000 0.334 342 Y C -0.056 175.765 175.900 -0.132 0.000 1.154 342 Y CA -0.900 57.130 58.100 -0.116 0.000 1.070 342 Y CB 1.294 39.697 38.460 -0.094 0.000 1.294 342 Y HN 0.402 nan 8.280 nan 0.000 0.475 343 Q N -0.399 119.534 119.800 0.221 0.000 2.477 343 Q HA 0.196 4.535 4.340 -0.002 0.000 0.252 343 Q C -0.636 175.456 176.000 0.154 0.000 0.869 343 Q CA 0.160 56.038 55.803 0.125 0.000 0.969 343 Q CB 0.958 29.726 28.738 0.049 0.000 1.144 343 Q HN 0.619 nan 8.270 nan 0.000 0.577 344 E N 0.318 120.578 120.200 0.099 0.000 2.195 344 E HA 0.196 4.545 4.350 -0.002 0.000 0.271 344 E C -2.046 174.447 176.600 -0.178 0.000 0.923 344 E CA -2.361 54.039 56.400 0.001 0.000 0.790 344 E CB 1.577 31.285 29.700 0.014 0.000 1.155 344 E HN -0.199 nan 8.360 nan 0.000 0.402 345 P HA -0.248 nan 4.420 nan 0.000 0.207 345 P C 1.087 178.121 177.300 -0.442 0.000 1.115 345 P CA 1.471 64.272 63.100 -0.499 0.000 0.956 345 P CB -0.125 31.450 31.700 -0.209 0.000 0.774 346 F N 0.763 120.546 119.950 -0.278 0.000 2.134 346 F HA -0.065 4.461 4.527 -0.002 0.000 0.299 346 F C 0.688 176.392 175.800 -0.160 0.000 1.097 346 F CA 1.129 59.017 58.000 -0.186 0.000 1.264 346 F CB -0.788 38.147 39.000 -0.107 0.000 1.001 346 F HN -0.272 nan 8.300 nan 0.000 0.479 347 K N 3.106 123.329 120.400 -0.294 0.000 2.079 347 K HA -0.035 4.283 4.320 -0.002 0.000 0.255 347 K C -0.620 175.805 176.600 -0.292 0.000 1.114 347 K CA -0.195 55.842 56.287 -0.417 0.000 1.056 347 K CB -0.833 31.593 32.500 -0.123 0.000 1.176 347 K HN 0.238 nan 8.250 nan 0.000 0.353 348 N N 2.609 121.079 118.700 -0.383 0.000 2.483 348 N HA -0.040 4.699 4.740 -0.002 0.000 0.264 348 N C 0.967 176.426 175.510 -0.085 0.000 1.197 348 N CA 0.104 53.075 53.050 -0.131 0.000 0.927 348 N CB 0.897 39.287 38.487 -0.161 0.000 1.065 348 N HN 0.436 nan 8.380 nan 0.000 0.461 349 L N 1.746 123.009 121.223 0.068 0.000 2.162 349 L HA 0.085 4.424 4.340 -0.002 0.000 0.205 349 L C 0.698 177.756 176.870 0.314 0.000 1.086 349 L CA 0.941 55.886 54.840 0.174 0.000 0.778 349 L CB 0.165 42.299 42.059 0.126 0.000 0.928 349 L HN 0.578 nan 8.230 nan 0.000 0.446 350 K N -1.101 119.437 120.400 0.231 0.000 2.675 350 K HA 0.189 4.508 4.320 -0.002 0.000 0.280 350 K C -1.092 175.606 176.600 0.164 0.000 0.993 350 K CA -0.318 56.128 56.287 0.265 0.000 0.863 350 K CB 1.293 33.945 32.500 0.253 0.000 1.438 350 K HN -0.018 nan 8.250 nan 0.000 0.389 351 T N -0.723 113.882 114.554 0.085 0.000 2.910 351 T HA 0.958 5.306 4.350 -0.002 0.000 0.287 351 T C 0.145 174.687 174.700 -0.264 0.000 1.050 351 T CA -0.186 61.869 62.100 -0.075 0.000 1.011 351 T CB 1.948 70.760 68.868 -0.094 0.000 1.195 351 T HN 0.860 nan 8.240 nan 0.000 0.540 352 G N -0.053 108.287 108.800 -0.767 0.000 2.430 352 G HA2 0.619 4.578 3.960 -0.002 0.000 0.300 352 G HA3 0.619 4.578 3.960 -0.002 0.000 0.300 352 G C -2.085 172.287 174.900 -0.881 0.000 1.330 352 G CA -0.895 43.696 45.100 -0.850 0.000 0.813 352 G HN 1.029 nan 8.290 nan 0.000 0.487 353 K N -1.816 118.414 120.400 -0.283 0.000 2.533 353 K HA 0.713 5.032 4.320 -0.002 0.000 0.272 353 K C -2.210 174.610 176.600 0.366 0.000 0.985 353 K CA -1.143 55.184 56.287 0.067 0.000 0.876 353 K CB 2.698 35.225 32.500 0.045 0.000 1.452 353 K HN 0.809 nan 8.250 nan 0.000 0.439 354 Y N 0.574 121.033 120.300 0.265 0.000 2.317 354 Y HA 0.573 5.122 4.550 -0.002 0.000 0.325 354 Y C -0.862 175.191 175.900 0.255 0.000 1.066 354 Y CA -0.510 57.724 58.100 0.224 0.000 1.203 354 Y CB 1.695 40.252 38.460 0.162 0.000 1.127 354 Y HN 0.858 nan 8.280 nan 0.000 0.451 355 A N 5.248 127.920 122.820 -0.247 0.000 2.127 355 A HA 0.231 4.550 4.320 -0.002 0.000 0.204 355 A C 0.934 178.266 177.584 -0.421 0.000 1.243 355 A CA -0.336 51.538 52.037 -0.272 0.000 0.887 355 A CB -0.048 18.899 19.000 -0.087 0.000 0.933 355 A HN 0.662 nan 8.150 nan 0.000 0.479 356 R N 0.982 121.242 120.500 -0.400 0.000 2.695 356 R HA -0.080 4.259 4.340 -0.002 0.000 0.304 356 R C -0.344 175.831 176.300 -0.208 0.000 0.836 356 R CA 0.488 56.485 56.100 -0.171 0.000 1.135 356 R CB -0.066 30.316 30.300 0.136 0.000 0.882 356 R HN 0.335 nan 8.270 nan 0.000 0.413 357 M N 6.143 125.695 119.600 -0.080 0.000 2.061 357 M HA 0.165 4.644 4.480 -0.002 0.000 0.346 357 M C -0.681 175.629 176.300 0.018 0.000 1.112 357 M CA -0.367 54.915 55.300 -0.030 0.000 1.021 357 M CB 0.943 33.528 32.600 -0.025 0.000 1.530 357 M HN 0.568 nan 8.290 nan 0.000 0.437 358 R N 3.638 124.171 120.500 0.054 0.000 2.229 358 R HA 0.634 4.973 4.340 -0.002 0.000 0.332 358 R C -0.230 176.098 176.300 0.046 0.000 0.989 358 R CA 0.396 56.533 56.100 0.062 0.000 0.842 358 R CB 0.632 30.991 30.300 0.098 0.000 1.119 358 R HN 0.944 nan 8.270 nan 0.000 0.456 359 G N 1.691 110.504 108.800 0.020 0.000 2.479 359 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.686 359 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.686 359 G C -0.149 174.711 174.900 -0.068 0.000 1.295 359 G CA -0.315 44.780 45.100 -0.009 0.000 0.922 359 G HN 0.702 nan 8.290 nan 0.000 0.582 360 A N -0.444 122.260 122.820 -0.195 0.000 1.862 360 A HA 0.460 4.779 4.320 -0.002 0.000 0.211 360 A C 0.920 178.321 177.584 -0.305 0.000 1.220 360 A CA 1.782 53.613 52.037 -0.344 0.000 0.616 360 A CB -0.212 18.391 19.000 -0.662 0.000 0.878 360 A HN 1.235 nan 8.150 nan 0.000 0.453 361 H N -0.015 119.103 119.070 0.079 0.000 2.589 361 H HA 0.561 5.116 4.556 -0.002 0.000 0.335 361 H C -0.328 175.047 175.328 0.078 0.000 1.019 361 H CA 0.165 56.254 56.048 0.068 0.000 1.213 361 H CB 0.933 30.738 29.762 0.072 0.000 1.472 361 H HN 0.445 nan 8.280 nan 0.000 0.508 362 T N 0.567 115.207 114.554 0.143 0.000 2.598 362 T HA 0.476 4.824 4.350 -0.002 0.000 0.289 362 T C -0.219 174.519 174.700 0.062 0.000 1.056 362 T CA -0.862 61.292 62.100 0.090 0.000 1.088 362 T CB 1.898 70.803 68.868 0.062 0.000 1.519 362 T HN 0.671 nan 8.240 nan 0.000 0.488 363 N N -1.330 117.376 118.700 0.010 0.000 3.418 363 N HA 0.398 5.137 4.740 -0.002 0.000 0.316 363 N C -0.245 175.291 175.510 0.042 0.000 1.601 363 N CA -0.688 52.371 53.050 0.015 0.000 0.805 363 N CB 0.058 38.508 38.487 -0.061 0.000 1.873 363 N HN 0.472 nan 8.380 nan 0.000 0.615 364 D N -0.467 119.992 120.400 0.098 0.000 2.137 364 D HA -0.005 4.634 4.640 -0.002 0.000 0.202 364 D C 1.716 178.053 176.300 0.061 0.000 0.970 364 D CA 0.951 55.087 54.000 0.227 0.000 0.837 364 D CB 0.010 41.004 40.800 0.324 0.000 0.981 364 D HN 0.253 nan 8.370 nan 0.000 0.475 365 V N 1.887 121.697 119.914 -0.173 0.000 2.231 365 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 365 V C 2.406 178.325 176.094 -0.292 0.000 1.054 365 V CA 1.813 63.912 62.300 -0.334 0.000 1.015 365 V CB -0.489 30.837 31.823 -0.828 0.000 0.638 365 V HN 0.136 nan 8.190 nan 0.000 0.444 366 K N -0.494 119.703 120.400 -0.339 0.000 2.063 366 K HA -0.235 4.083 4.320 -0.002 0.000 0.208 366 K C 2.311 178.852 176.600 -0.097 0.000 1.048 366 K CA 1.761 57.956 56.287 -0.153 0.000 0.928 366 K CB -0.245 32.181 32.500 -0.122 0.000 0.713 366 K HN 0.559 nan 8.250 nan 0.000 0.442 367 Q N 0.377 120.137 119.800 -0.068 0.000 2.119 367 Q HA -0.087 4.252 4.340 -0.002 0.000 0.201 367 Q C 2.147 177.911 176.000 -0.394 0.000 0.972 367 Q CA 0.708 56.487 55.803 -0.040 0.000 0.847 367 Q CB -0.068 28.783 28.738 0.188 0.000 0.903 367 Q HN 0.302 nan 8.270 nan 0.000 0.433 368 L N 0.765 121.638 121.223 -0.582 0.000 2.046 368 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 368 L C 1.920 178.389 176.870 -0.667 0.000 1.077 368 L CA 1.857 56.127 54.840 -0.948 0.000 0.747 368 L CB -0.875 40.801 42.059 -0.639 0.000 0.896 368 L HN 0.238 nan 8.230 nan 0.000 0.432 369 T N 0.195 114.494 114.554 -0.426 0.000 2.759 369 T HA -0.197 4.152 4.350 -0.002 0.000 0.269 369 T C 1.661 176.136 174.700 -0.374 0.000 1.042 369 T CA 1.690 63.577 62.100 -0.355 0.000 1.140 369 T CB -0.071 68.764 68.868 -0.055 0.000 0.864 369 T HN 0.475 nan 8.240 nan 0.000 0.455 370 E N 1.052 121.063 120.200 -0.315 0.000 2.038 370 E HA -0.112 4.236 4.350 -0.002 0.000 0.195 370 E C 2.614 178.824 176.600 -0.650 0.000 1.000 370 E CA 1.092 57.277 56.400 -0.359 0.000 0.803 370 E CB -0.277 29.328 29.700 -0.159 0.000 0.750 370 E HN 0.474 nan 8.360 nan 0.000 0.448 371 A N 1.193 123.561 122.820 -0.752 0.000 1.892 371 A HA -0.199 4.119 4.320 -0.002 0.000 0.218 371 A C 2.571 179.770 177.584 -0.641 0.000 1.188 371 A CA 1.568 53.154 52.037 -0.752 0.000 0.631 371 A CB -0.977 17.731 19.000 -0.487 0.000 0.822 371 A HN 0.134 nan 8.150 nan 0.000 0.447 372 V N -0.119 119.367 119.914 -0.714 0.000 2.250 372 V HA -0.398 3.721 4.120 -0.002 0.000 0.250 372 V C 2.710 178.438 176.094 -0.610 0.000 1.060 372 V CA 2.585 64.333 62.300 -0.921 0.000 1.030 372 V CB -0.921 30.255 31.823 -1.079 0.000 0.643 372 V HN 0.692 nan 8.190 nan 0.000 0.445 373 Q N -0.863 118.658 119.800 -0.465 0.000 2.119 373 Q HA -0.194 4.144 4.340 -0.002 0.000 0.201 373 Q C 2.456 178.305 176.000 -0.251 0.000 0.972 373 Q CA 1.178 56.809 55.803 -0.287 0.000 0.847 373 Q CB -0.226 28.380 28.738 -0.220 0.000 0.903 373 Q HN 0.403 nan 8.270 nan 0.000 0.433 374 K N 1.306 121.491 120.400 -0.359 0.000 2.026 374 K HA -0.123 4.196 4.320 -0.002 0.000 0.208 374 K C 1.809 178.271 176.600 -0.229 0.000 1.048 374 K CA 1.256 57.358 56.287 -0.309 0.000 0.929 374 K CB -0.221 31.992 32.500 -0.477 0.000 0.713 374 K HN 0.226 nan 8.250 nan 0.000 0.439 375 I N 0.686 121.073 120.570 -0.304 0.000 2.202 375 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 375 I C 2.172 178.257 176.117 -0.052 0.000 1.091 375 I CA 1.255 62.398 61.300 -0.261 0.000 1.368 375 I CB -0.530 37.236 38.000 -0.390 0.000 1.058 375 I HN 0.142 nan 8.210 nan 0.000 0.410 376 T N 0.413 114.981 114.554 0.023 0.000 2.597 376 T HA -0.249 4.100 4.350 -0.002 0.000 0.267 376 T C 1.897 176.615 174.700 0.030 0.000 1.053 376 T CA 2.422 64.575 62.100 0.089 0.000 1.165 376 T CB -0.594 68.317 68.868 0.071 0.000 0.863 376 T HN 0.374 nan 8.240 nan 0.000 0.427 377 T N 1.342 115.889 114.554 -0.012 0.000 2.580 377 T HA -0.175 4.174 4.350 -0.002 0.000 0.265 377 T C 1.975 176.668 174.700 -0.012 0.000 1.063 377 T CA 1.781 63.874 62.100 -0.010 0.000 1.170 377 T CB -0.532 68.320 68.868 -0.028 0.000 0.863 377 T HN 0.370 nan 8.240 nan 0.000 0.418 378 E N 0.835 121.020 120.200 -0.026 0.000 2.187 378 E HA -0.126 4.223 4.350 -0.002 0.000 0.199 378 E C 2.337 178.907 176.600 -0.050 0.000 1.004 378 E CA 1.313 57.692 56.400 -0.036 0.000 0.813 378 E CB -0.378 29.313 29.700 -0.014 0.000 0.736 378 E HN 0.384 nan 8.360 nan 0.000 0.468 379 S N -0.627 115.107 115.700 0.056 0.000 2.371 379 S HA -0.030 4.439 4.470 -0.002 0.000 0.224 379 S C 1.909 176.604 174.600 0.157 0.000 1.029 379 S CA 0.984 59.332 58.200 0.247 0.000 0.978 379 S CB -0.171 63.181 63.200 0.252 0.000 0.833 379 S HN 0.296 nan 8.310 nan 0.000 0.466 380 I N 1.306 121.915 120.570 0.065 0.000 2.394 380 I HA -0.103 4.066 4.170 -0.002 0.000 0.251 380 I C 1.948 178.052 176.117 -0.022 0.000 1.136 380 I CA 0.717 62.040 61.300 0.039 0.000 1.425 380 I CB -0.347 37.672 38.000 0.032 0.000 1.079 380 I HN 0.140 nan 8.210 nan 0.000 0.425 381 V N 0.895 120.770 119.914 -0.066 0.000 2.515 381 V HA -0.210 3.909 4.120 -0.002 0.000 0.250 381 V C 2.135 178.110 176.094 -0.199 0.000 1.058 381 V CA 1.652 63.892 62.300 -0.099 0.000 1.064 381 V CB -0.258 31.514 31.823 -0.085 0.000 0.675 381 V HN 0.353 nan 8.190 nan 0.000 0.461 382 I N -1.979 118.350 120.570 -0.401 0.000 2.628 382 I HA -0.044 4.125 4.170 -0.002 0.000 0.255 382 I C 2.057 177.729 176.117 -0.742 0.000 1.119 382 I CA 1.100 61.947 61.300 -0.755 0.000 1.448 382 I CB -0.075 36.974 38.000 -1.586 0.000 1.133 382 I HN 0.367 nan 8.210 nan 0.000 0.438 383 W N 0.235 121.413 121.300 -0.204 0.000 2.940 383 W HA 0.357 5.016 4.660 -0.002 0.000 0.297 383 W C 1.529 177.957 176.519 -0.152 0.000 1.149 383 W CA 0.734 57.901 57.345 -0.297 0.000 1.564 383 W CB -0.053 29.093 29.460 -0.525 0.000 1.010 383 W HN 0.321 nan 8.180 nan 0.000 0.578 384 G N 1.840 110.694 108.800 0.090 0.000 2.176 384 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.253 384 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.253 384 G C 0.235 175.180 174.900 0.075 0.000 0.979 384 G CA 0.837 45.977 45.100 0.066 0.000 0.641 384 G HN 0.354 nan 8.290 nan 0.000 0.530 385 K N -1.118 119.337 120.400 0.092 0.000 2.409 385 K HA 0.776 5.095 4.320 -0.002 0.000 0.252 385 K C -0.799 175.820 176.600 0.031 0.000 1.036 385 K CA -0.461 55.857 56.287 0.052 0.000 0.871 385 K CB 1.573 34.093 32.500 0.034 0.000 1.374 385 K HN 0.327 nan 8.250 nan 0.000 0.459 386 T N 1.555 116.106 114.554 -0.005 0.000 2.771 386 T HA 0.432 4.781 4.350 -0.002 0.000 0.281 386 T C -2.274 172.319 174.700 -0.177 0.000 0.982 386 T CA -1.782 60.291 62.100 -0.046 0.000 0.978 386 T CB 0.875 69.758 68.868 0.025 0.000 0.930 386 T HN 0.507 nan 8.240 nan 0.000 0.447 387 P HA 0.382 nan 4.420 nan 0.000 0.277 387 P C -0.822 176.059 177.300 -0.699 0.000 1.271 387 P CA -0.729 62.053 63.100 -0.529 0.000 0.795 387 P CB 0.959 32.268 31.700 -0.651 0.000 1.101 388 K N 0.202 120.272 120.400 -0.550 0.000 2.144 388 K HA 0.424 4.743 4.320 -0.002 0.000 0.270 388 K C -0.468 175.789 176.600 -0.572 0.000 1.005 388 K CA -0.170 55.874 56.287 -0.405 0.000 0.932 388 K CB 0.312 32.687 32.500 -0.208 0.000 1.021 388 K HN 0.304 nan 8.250 nan 0.000 0.462 389 F N 1.482 121.388 119.950 -0.074 0.000 2.469 389 F HA 0.320 4.846 4.527 -0.002 0.000 0.332 389 F C 0.305 176.120 175.800 0.024 0.000 1.103 389 F CA -0.754 57.201 58.000 -0.074 0.000 0.979 389 F CB 1.519 40.439 39.000 -0.133 0.000 1.137 389 F HN 0.135 nan 8.300 nan 0.000 0.463 390 K N 5.178 125.696 120.400 0.196 0.000 2.347 390 K HA 0.528 4.847 4.320 -0.002 0.000 0.262 390 K C -1.253 175.449 176.600 0.170 0.000 1.052 390 K CA -0.294 56.094 56.287 0.168 0.000 0.946 390 K CB 0.976 33.539 32.500 0.105 0.000 1.220 390 K HN 0.521 nan 8.250 nan 0.000 0.450 391 L N 4.570 125.921 121.223 0.214 0.000 2.322 391 L HA 0.401 4.740 4.340 -0.002 0.000 0.281 391 L C -1.860 175.142 176.870 0.219 0.000 1.014 391 L CA -2.211 52.686 54.840 0.095 0.000 0.815 391 L CB 1.652 43.575 42.059 -0.226 0.000 1.247 391 L HN 0.366 nan 8.230 nan 0.000 0.421 392 P HA 0.114 nan 4.420 nan 0.000 0.238 392 P C -0.562 176.941 177.300 0.340 0.000 1.714 392 P CA 0.507 63.782 63.100 0.292 0.000 0.908 392 P CB 0.107 31.936 31.700 0.215 0.000 1.893 393 I N -0.309 120.493 120.570 0.387 0.000 2.607 393 I HA 0.234 4.403 4.170 -0.002 0.000 0.290 393 I C -0.610 175.590 176.117 0.140 0.000 1.129 393 I CA -0.974 60.430 61.300 0.174 0.000 1.042 393 I CB 2.433 40.420 38.000 -0.021 0.000 1.242 393 I HN -0.250 nan 8.210 nan 0.000 0.421 394 Q N 6.032 125.741 119.800 -0.152 0.000 2.263 394 Q HA 0.028 4.367 4.340 -0.002 0.000 0.289 394 Q C 0.781 176.849 176.000 0.113 0.000 1.061 394 Q CA 0.237 55.849 55.803 -0.318 0.000 0.927 394 Q CB 0.786 29.360 28.738 -0.274 0.000 1.154 394 Q HN 0.547 nan 8.270 nan 0.000 0.378 395 K N 2.489 122.967 120.400 0.130 0.000 2.218 395 K HA -0.207 4.112 4.320 -0.002 0.000 0.205 395 K C 1.354 178.131 176.600 0.294 0.000 1.046 395 K CA 1.172 57.635 56.287 0.294 0.000 0.933 395 K CB 0.353 32.870 32.500 0.029 0.000 0.728 395 K HN 0.463 nan 8.250 nan 0.000 0.454 396 E N -0.215 120.068 120.200 0.139 0.000 2.076 396 E HA -0.042 4.307 4.350 -0.002 0.000 0.190 396 E C 1.753 178.441 176.600 0.146 0.000 0.979 396 E CA 1.143 57.615 56.400 0.120 0.000 0.807 396 E CB -0.156 29.565 29.700 0.035 0.000 0.761 396 E HN 0.161 nan 8.360 nan 0.000 0.454 397 T N 0.759 115.387 114.554 0.123 0.000 2.607 397 T HA -0.216 4.132 4.350 -0.002 0.000 0.267 397 T C 1.425 176.268 174.700 0.237 0.000 1.049 397 T CA 1.549 63.717 62.100 0.113 0.000 1.162 397 T CB -0.691 68.213 68.868 0.059 0.000 0.863 397 T HN 0.443 nan 8.240 nan 0.000 0.424 398 W N 2.190 123.602 121.300 0.187 0.000 2.335 398 W HA -0.179 4.479 4.660 -0.002 0.000 0.311 398 W C 2.194 179.006 176.519 0.488 0.000 1.213 398 W CA 1.793 59.332 57.345 0.325 0.000 1.274 398 W CB -0.379 29.289 29.460 0.346 0.000 1.148 398 W HN 0.439 nan 8.180 nan 0.000 0.498 399 E N -0.287 120.195 120.200 0.470 0.000 2.058 399 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 399 E C 2.062 178.562 176.600 -0.167 0.000 0.997 399 E CA 2.654 59.222 56.400 0.281 0.000 0.801 399 E CB -0.351 29.534 29.700 0.308 0.000 0.746 399 E HN 0.084 nan 8.360 nan 0.000 0.450 400 T N 1.262 115.793 114.554 -0.039 0.000 2.624 400 T HA -0.250 4.099 4.350 -0.002 0.000 0.268 400 T C 1.243 175.852 174.700 -0.152 0.000 1.041 400 T CA 1.565 63.608 62.100 -0.096 0.000 1.159 400 T CB -0.775 68.091 68.868 -0.003 0.000 0.863 400 T HN 0.463 nan 8.240 nan 0.000 0.434 401 W N 1.910 123.040 121.300 -0.284 0.000 2.277 401 W HA -0.221 4.438 4.660 -0.001 0.000 0.330 401 W C 2.462 178.744 176.519 -0.394 0.000 1.263 401 W CA 1.747 58.882 57.345 -0.349 0.000 1.211 401 W CB -0.616 28.598 29.460 -0.410 0.000 1.167 401 W HN 0.523 nan 8.180 nan 0.000 0.459 402 W N 2.410 123.197 121.300 -0.856 0.000 2.387 402 W HA -0.163 4.495 4.660 -0.002 0.000 0.272 402 W C 1.592 177.838 176.519 -0.455 0.000 1.224 402 W CA 2.002 58.858 57.345 -0.816 0.000 1.210 402 W CB -1.625 27.421 29.460 -0.691 0.000 1.125 402 W HN 0.021 nan 8.180 nan 0.000 0.572 403 T N -2.677 111.208 114.554 -1.116 0.000 3.107 403 T HA 0.103 4.452 4.350 -0.002 0.000 0.249 403 T C 1.233 175.614 174.700 -0.532 0.000 1.096 403 T CA 0.520 62.005 62.100 -1.026 0.000 1.012 403 T CB 0.122 68.360 68.868 -1.049 0.000 0.977 403 T HN 0.020 nan 8.240 nan 0.000 0.527 404 E N -0.433 119.490 120.200 -0.462 0.000 2.536 404 E HA 0.197 4.546 4.350 -0.002 0.000 0.220 404 E C -0.564 175.877 176.600 -0.264 0.000 0.876 404 E CA -0.269 55.963 56.400 -0.281 0.000 1.190 404 E CB 0.341 29.933 29.700 -0.180 0.000 1.191 404 E HN 0.515 nan 8.360 nan 0.000 0.557 405 Y N 1.500 121.333 120.300 -0.778 0.000 2.346 405 Y HA 0.002 4.551 4.550 -0.001 0.000 0.330 405 Y C 0.941 176.501 175.900 -0.567 0.000 1.178 405 Y CA -0.872 56.624 58.100 -1.005 0.000 1.331 405 Y CB 0.342 37.723 38.460 -1.799 0.000 1.253 405 Y HN 0.018 nan 8.280 nan 0.000 0.529 406 W N 2.156 123.068 121.300 -0.647 0.000 2.800 406 W HA 0.176 4.835 4.660 -0.002 0.000 0.249 406 W C -0.158 176.048 176.519 -0.521 0.000 1.294 406 W CA -0.206 56.843 57.345 -0.494 0.000 1.402 406 W CB -0.326 28.913 29.460 -0.369 0.000 1.126 406 W HN 0.285 nan 8.180 nan 0.000 0.652 407 Q N 1.259 120.372 119.800 -1.145 0.000 2.221 407 Q HA 0.500 4.839 4.340 -0.002 0.000 0.242 407 Q C 0.050 175.884 176.000 -0.277 0.000 0.940 407 Q CA -0.279 55.173 55.803 -0.585 0.000 0.896 407 Q CB 1.493 29.839 28.738 -0.653 0.000 1.226 407 Q HN 0.107 nan 8.270 nan 0.000 0.463 408 A N 1.101 123.867 122.820 -0.090 0.000 2.386 408 A HA 0.483 4.802 4.320 -0.002 0.000 0.248 408 A C 0.177 177.808 177.584 0.077 0.000 1.082 408 A CA 0.277 52.321 52.037 0.013 0.000 0.789 408 A CB 0.662 19.680 19.000 0.030 0.000 1.025 408 A HN 0.646 nan 8.150 nan 0.000 0.490 409 T N -0.153 114.495 114.554 0.158 0.000 2.830 409 T HA 0.523 4.872 4.350 -0.002 0.000 0.322 409 T C -2.123 172.821 174.700 0.407 0.000 1.501 409 T CA -0.187 62.070 62.100 0.261 0.000 1.036 409 T CB 0.744 69.758 68.868 0.243 0.000 1.379 409 T HN 1.529 nan 8.240 nan 0.000 0.493 410 W N 4.572 126.018 121.300 0.243 0.000 3.319 410 W HA 0.633 5.293 4.660 -0.001 0.000 0.300 410 W C -2.655 173.926 176.519 0.103 0.000 1.244 410 W CA -0.829 56.645 57.345 0.215 0.000 1.193 410 W CB 0.861 30.337 29.460 0.026 0.000 1.359 410 W HN 0.605 nan 8.180 nan 0.000 0.568 411 I N 4.941 124.880 120.570 -1.051 0.000 2.545 411 I HA 0.376 4.545 4.170 -0.002 0.000 0.292 411 I C -1.918 173.125 176.117 -1.790 0.000 1.040 411 I CA -2.523 57.994 61.300 -1.305 0.000 1.068 411 I CB 1.450 38.625 38.000 -1.375 0.000 1.251 411 I HN 0.187 nan 8.210 nan 0.000 0.424 412 P HA 0.030 nan 4.420 nan 0.000 0.300 412 P C -0.116 177.126 177.300 -0.096 0.000 1.294 412 P CA -0.387 62.276 63.100 -0.728 0.000 0.757 412 P CB 0.405 31.998 31.700 -0.179 0.000 1.377 413 E N 0.763 121.009 120.200 0.078 0.000 2.417 413 E HA 0.029 4.378 4.350 -0.002 0.000 0.261 413 E C -0.944 175.745 176.600 0.149 0.000 1.000 413 E CA 0.076 56.518 56.400 0.070 0.000 0.919 413 E CB 0.076 29.798 29.700 0.037 0.000 0.955 413 E HN 0.330 nan 8.360 nan 0.000 0.455 414 W N 3.087 124.342 121.300 -0.074 0.000 3.167 414 W HA 0.547 5.206 4.660 -0.002 0.000 0.324 414 W C -1.383 175.120 176.519 -0.027 0.000 1.230 414 W CA -0.929 56.386 57.345 -0.051 0.000 1.184 414 W CB 0.562 29.945 29.460 -0.129 0.000 1.414 414 W HN 0.272 nan 8.180 nan 0.000 0.551 415 E N 1.444 121.741 120.200 0.162 0.000 2.312 415 E HA 0.476 4.825 4.350 -0.002 0.000 0.267 415 E C -1.294 175.483 176.600 0.294 0.000 0.894 415 E CA -0.956 55.449 56.400 0.008 0.000 0.773 415 E CB 2.411 32.109 29.700 -0.002 0.000 1.241 415 E HN 0.277 nan 8.360 nan 0.000 0.432 416 F N 2.470 122.469 119.950 0.082 0.000 2.443 416 F HA 0.495 5.021 4.527 -0.002 0.000 0.353 416 F C -0.742 175.143 175.800 0.141 0.000 1.101 416 F CA -0.718 57.410 58.000 0.214 0.000 1.226 416 F CB 0.689 39.785 39.000 0.160 0.000 1.140 416 F HN 0.165 nan 8.300 nan 0.000 0.557 417 V N 7.326 126.741 119.914 -0.832 0.000 2.525 417 V HA 0.316 4.435 4.120 -0.002 0.000 0.299 417 V C -0.623 174.849 176.094 -1.037 0.000 1.034 417 V CA -0.796 61.023 62.300 -0.802 0.000 0.863 417 V CB 1.443 33.135 31.823 -0.220 0.000 0.999 417 V HN 0.850 nan 8.190 nan 0.000 0.423 418 N N 4.361 122.521 118.700 -0.899 0.000 3.243 418 N HA 0.073 4.812 4.740 -0.002 0.000 0.310 418 N C -0.049 175.430 175.510 -0.052 0.000 1.313 418 N CA 0.249 53.146 53.050 -0.255 0.000 1.204 418 N CB 0.193 38.674 38.487 -0.011 0.000 1.483 418 N HN 0.754 nan 8.380 nan 0.000 0.553 419 T N 1.504 116.042 114.554 -0.026 0.000 3.145 419 T HA 0.382 4.731 4.350 -0.002 0.000 0.362 419 T C -2.607 172.129 174.700 0.060 0.000 1.340 419 T CA -1.934 60.178 62.100 0.019 0.000 1.069 419 T CB 0.350 69.227 68.868 0.015 0.000 1.129 419 T HN 0.134 nan 8.240 nan 0.000 0.585 420 P HA 0.095 nan 4.420 nan 0.000 0.264 420 P C -1.986 175.340 177.300 0.043 0.000 1.179 420 P CA -0.725 62.413 63.100 0.064 0.000 0.763 420 P CB 0.001 31.734 31.700 0.055 0.000 0.806 421 P HA 0.165 nan 4.420 nan 0.000 0.273 421 P C -0.981 176.365 177.300 0.076 0.000 1.250 421 P CA 0.206 63.334 63.100 0.047 0.000 0.793 421 P CB 0.751 32.464 31.700 0.020 0.000 1.011 422 L N -0.019 121.251 121.223 0.078 0.000 2.386 422 L HA 0.380 4.719 4.340 -0.002 0.000 0.271 422 L C -0.027 176.877 176.870 0.056 0.000 0.993 422 L CA -1.456 53.445 54.840 0.102 0.000 0.819 422 L CB 2.210 44.336 42.059 0.112 0.000 1.294 422 L HN 0.078 nan 8.230 nan 0.000 0.414 423 V N 3.083 123.053 119.914 0.093 0.000 2.614 423 V HA 0.354 4.473 4.120 -0.002 0.000 0.291 423 V C 0.045 176.102 176.094 -0.061 0.000 1.049 423 V CA -0.140 62.203 62.300 0.071 0.000 1.038 423 V CB 1.049 32.963 31.823 0.150 0.000 0.980 423 V HN 0.881 nan 8.190 nan 0.000 0.481 424 K N 4.098 124.391 120.400 -0.178 0.000 2.587 424 K HA 0.547 4.865 4.320 -0.002 0.000 0.276 424 K C -1.735 174.623 176.600 -0.403 0.000 0.956 424 K CA -1.038 55.068 56.287 -0.303 0.000 0.857 424 K CB 1.376 33.623 32.500 -0.422 0.000 1.431 424 K HN 0.370 nan 8.250 nan 0.000 0.420 425 L N 2.289 123.347 121.223 -0.275 0.000 2.367 425 L HA 0.189 4.528 4.340 -0.002 0.000 0.275 425 L C 0.211 176.968 176.870 -0.188 0.000 1.129 425 L CA -0.535 54.198 54.840 -0.180 0.000 0.839 425 L CB 0.156 42.130 42.059 -0.141 0.000 1.133 425 L HN 0.700 nan 8.230 nan 0.000 0.453 426 W N 3.189 124.530 121.300 0.068 0.000 2.937 426 W HA 0.023 4.681 4.660 -0.002 0.000 0.245 426 W C -0.041 176.709 176.519 0.386 0.000 1.306 426 W CA -0.097 57.382 57.345 0.223 0.000 1.470 426 W CB -0.404 29.202 29.460 0.243 0.000 1.132 426 W HN 0.506 nan 8.180 nan 0.000 0.675 427 Y N -2.544 117.855 120.300 0.164 0.000 2.841 427 Y HA 0.492 5.041 4.550 -0.002 0.000 0.373 427 Y C -1.315 174.645 175.900 0.099 0.000 1.170 427 Y CA -2.604 55.566 58.100 0.116 0.000 1.196 427 Y CB 0.254 38.792 38.460 0.129 0.000 1.433 427 Y HN -0.194 nan 8.280 nan 0.000 0.479 428 Q N 1.631 121.480 119.800 0.081 0.000 2.359 428 Q HA 0.681 5.019 4.340 -0.002 0.000 0.274 428 Q C -2.001 174.062 176.000 0.105 0.000 1.074 428 Q CA -0.688 55.110 55.803 -0.008 0.000 0.810 428 Q CB 2.214 30.959 28.738 0.011 0.000 1.342 428 Q HN 0.857 nan 8.270 nan 0.000 0.427 429 L N 2.895 124.170 121.223 0.088 0.000 2.349 429 L HA 0.351 4.690 4.340 -0.002 0.000 0.275 429 L C 0.494 177.438 176.870 0.124 0.000 1.115 429 L CA -0.714 54.201 54.840 0.125 0.000 0.820 429 L CB 0.712 42.823 42.059 0.087 0.000 1.135 429 L HN 0.612 nan 8.230 nan 0.000 0.445 430 E N 2.425 122.736 120.200 0.184 0.000 2.415 430 E HA -0.004 4.345 4.350 -0.002 0.000 0.262 430 E C 0.590 177.355 176.600 0.276 0.000 1.038 430 E CA 0.101 56.635 56.400 0.224 0.000 0.921 430 E CB 0.985 30.846 29.700 0.268 0.000 0.950 430 E HN 0.458 nan 8.360 nan 0.000 0.438 431 K N 1.213 121.738 120.400 0.207 0.000 2.116 431 K HA -0.039 4.280 4.320 -0.002 0.000 0.203 431 K C 0.524 177.317 176.600 0.321 0.000 1.052 431 K CA 0.782 57.184 56.287 0.192 0.000 0.952 431 K CB 0.218 32.780 32.500 0.102 0.000 0.729 431 K HN 0.258 nan 8.250 nan 0.000 0.446 432 E N 0.342 120.688 120.200 0.243 0.000 2.277 432 E HA 0.237 4.586 4.350 -0.002 0.000 0.266 432 E C -2.700 173.683 176.600 -0.362 0.000 0.901 432 E CA -2.831 53.611 56.400 0.071 0.000 0.782 432 E CB 1.522 31.226 29.700 0.007 0.000 1.228 432 E HN -0.167 nan 8.360 nan 0.000 0.424 433 P HA 0.007 nan 4.420 nan 0.000 0.266 433 P C -0.574 176.490 177.300 -0.394 0.000 1.193 433 P CA 0.065 62.537 63.100 -1.047 0.000 0.770 433 P CB 0.481 31.757 31.700 -0.707 0.000 0.836 434 I N 2.529 122.950 120.570 -0.248 0.000 2.342 434 I HA 0.073 4.242 4.170 -0.002 0.000 0.291 434 I C 0.575 176.644 176.117 -0.081 0.000 1.010 434 I CA -0.533 60.707 61.300 -0.101 0.000 1.308 434 I CB 0.793 38.776 38.000 -0.028 0.000 1.400 434 I HN 0.093 nan 8.210 nan 0.000 0.488 435 V N 5.387 125.264 119.914 -0.062 0.000 2.843 435 V HA 0.302 4.421 4.120 -0.002 0.000 0.305 435 V C 1.298 177.372 176.094 -0.033 0.000 1.065 435 V CA -0.123 62.149 62.300 -0.048 0.000 1.116 435 V CB 0.321 32.121 31.823 -0.037 0.000 0.968 435 V HN 1.104 nan 8.190 nan 0.000 0.487 436 G N 2.677 111.457 108.800 -0.034 0.000 2.372 436 G HA2 0.140 4.099 3.960 -0.002 0.000 0.297 436 G HA3 0.140 4.099 3.960 -0.002 0.000 0.297 436 G C 0.026 174.913 174.900 -0.021 0.000 1.005 436 G CA 0.338 45.421 45.100 -0.028 0.000 1.173 436 G HN 1.766 nan 8.290 nan 0.000 0.511 437 A N 0.017 122.823 122.820 -0.023 0.000 2.486 437 A HA 0.758 5.077 4.320 -0.002 0.000 0.300 437 A C 0.083 177.659 177.584 -0.013 0.000 1.048 437 A CA -0.619 51.418 52.037 0.000 0.000 0.696 437 A CB 1.120 20.132 19.000 0.021 0.000 1.278 437 A HN 0.404 nan 8.150 nan 0.000 0.405 438 E N 1.162 121.365 120.200 0.005 0.000 2.465 438 E HA 0.138 4.487 4.350 -0.002 0.000 0.260 438 E C -0.468 176.114 176.600 -0.031 0.000 0.980 438 E CA 0.671 57.013 56.400 -0.097 0.000 0.927 438 E CB 0.414 30.040 29.700 -0.124 0.000 0.934 438 E HN 0.508 nan 8.360 nan 0.000 0.459 439 T N 4.698 119.133 114.554 -0.198 0.000 2.910 439 T HA 0.241 4.590 4.350 -0.002 0.000 0.323 439 T C -0.423 174.101 174.700 -0.293 0.000 1.091 439 T CA -0.451 61.565 62.100 -0.139 0.000 0.960 439 T CB -0.281 68.454 68.868 -0.222 0.000 1.024 439 T HN 0.167 nan 8.240 nan 0.000 0.509 440 F N 2.763 122.621 119.950 -0.153 0.000 2.424 440 F HA 0.323 4.849 4.527 -0.002 0.000 0.356 440 F C 0.471 176.315 175.800 0.073 0.000 1.110 440 F CA -1.097 56.832 58.000 -0.119 0.000 1.161 440 F CB 0.303 39.218 39.000 -0.141 0.000 1.115 440 F HN 0.515 nan 8.300 nan 0.000 0.507 441 Y N 3.503 123.907 120.300 0.173 0.000 2.367 441 Y HA 0.527 5.076 4.550 -0.002 0.000 0.342 441 Y C 0.084 176.082 175.900 0.164 0.000 0.979 441 Y CA -1.145 57.027 58.100 0.119 0.000 1.161 441 Y CB 1.456 39.948 38.460 0.054 0.000 1.155 441 Y HN 0.399 nan 8.280 nan 0.000 0.503 442 V N 0.556 120.644 119.914 0.289 0.000 2.789 442 V HA 0.781 4.900 4.120 -0.002 0.000 0.311 442 V C -1.478 174.695 176.094 0.133 0.000 1.073 442 V CA -0.298 62.142 62.300 0.233 0.000 0.921 442 V CB 2.147 34.113 31.823 0.238 0.000 1.009 442 V HN 0.782 nan 8.190 nan 0.000 0.426 443 D N 1.520 121.987 120.400 0.111 0.000 2.838 443 D HA 0.874 5.513 4.640 -0.002 0.000 0.334 443 D C -0.319 176.023 176.300 0.071 0.000 1.315 443 D CA 0.599 54.642 54.000 0.071 0.000 0.917 443 D CB 1.963 42.776 40.800 0.022 0.000 1.435 443 D HN 1.269 nan 8.370 nan 0.000 0.517 444 G N -1.242 107.594 108.800 0.060 0.000 2.559 444 G HA2 0.803 4.762 3.960 -0.002 0.000 0.291 444 G HA3 0.803 4.762 3.960 -0.002 0.000 0.291 444 G C -1.746 173.187 174.900 0.055 0.000 1.424 444 G CA 0.030 45.164 45.100 0.057 0.000 0.786 444 G HN 0.796 nan 8.290 nan 0.000 0.485 445 A N -1.362 121.488 122.820 0.050 0.000 2.581 445 A HA 1.132 5.451 4.320 -0.002 0.000 0.290 445 A C -0.620 176.992 177.584 0.045 0.000 1.119 445 A CA 0.197 52.265 52.037 0.052 0.000 0.670 445 A CB 1.222 20.249 19.000 0.046 0.000 1.280 445 A HN 2.643 nan 8.150 nan 0.000 0.425 446 A N 0.010 122.856 122.820 0.043 0.000 2.601 446 A HA 0.719 5.038 4.320 -0.002 0.000 0.291 446 A C -1.227 176.375 177.584 0.030 0.000 1.075 446 A CA -0.318 51.740 52.037 0.035 0.000 0.671 446 A CB 0.929 19.951 19.000 0.037 0.000 1.277 446 A HN 0.959 nan 8.150 nan 0.000 0.417 447 N N 0.400 119.114 118.700 0.024 0.000 2.457 447 N HA 0.207 4.946 4.740 -0.002 0.000 0.250 447 N C 0.750 176.270 175.510 0.017 0.000 0.982 447 N CA -0.591 52.471 53.050 0.020 0.000 0.941 447 N CB 0.665 39.162 38.487 0.017 0.000 1.120 447 N HN 0.669 nan 8.380 nan 0.000 0.505 448 R N 2.058 122.567 120.500 0.016 0.000 2.362 448 R HA -0.034 4.305 4.340 -0.002 0.000 0.204 448 R C -0.198 176.108 176.300 0.010 0.000 1.088 448 R CA 0.771 56.878 56.100 0.012 0.000 1.121 448 R CB 0.034 30.340 30.300 0.010 0.000 0.954 448 R HN 0.556 nan 8.270 nan 0.000 0.478 449 E N -0.182 120.024 120.200 0.011 0.000 2.475 449 E HA -0.031 4.318 4.350 -0.002 0.000 0.205 449 E C 1.500 178.106 176.600 0.010 0.000 0.822 449 E CA 1.136 57.542 56.400 0.009 0.000 1.240 449 E CB 0.516 30.221 29.700 0.008 0.000 1.222 449 E HN 0.378 nan 8.360 nan 0.000 0.581 450 T N -1.370 113.191 114.554 0.011 0.000 3.051 450 T HA 0.105 4.454 4.350 -0.002 0.000 0.255 450 T C 0.730 175.437 174.700 0.012 0.000 1.085 450 T CA 0.206 62.312 62.100 0.011 0.000 1.109 450 T CB 0.142 69.016 68.868 0.011 0.000 0.921 450 T HN -0.136 nan 8.240 nan 0.000 0.488 451 K N 0.322 120.730 120.400 0.014 0.000 3.472 451 K HA -0.106 4.213 4.320 -0.002 0.000 0.315 451 K C -0.058 176.554 176.600 0.019 0.000 1.320 451 K CA 0.411 56.708 56.287 0.016 0.000 0.962 451 K CB -2.632 29.877 32.500 0.015 0.000 1.251 451 K HN 0.523 nan 8.250 nan 0.000 0.443 452 L N 0.148 121.382 121.223 0.018 0.000 2.421 452 L HA 0.617 4.956 4.340 -0.002 0.000 0.263 452 L C 1.075 177.959 176.870 0.022 0.000 1.122 452 L CA 0.105 54.956 54.840 0.019 0.000 0.804 452 L CB 1.440 43.508 42.059 0.015 0.000 1.150 452 L HN 0.230 nan 8.230 nan 0.000 0.457 453 G N 0.805 109.619 108.800 0.024 0.000 2.698 453 G HA2 0.530 4.489 3.960 -0.002 0.000 0.293 453 G HA3 0.530 4.489 3.960 -0.002 0.000 0.293 453 G C -1.734 173.182 174.900 0.026 0.000 1.437 453 G CA -0.648 44.469 45.100 0.028 0.000 0.852 453 G HN 0.419 nan 8.290 nan 0.000 0.499 454 K N 0.408 120.823 120.400 0.026 0.000 2.535 454 K HA 0.628 4.947 4.320 -0.002 0.000 0.253 454 K C -0.574 176.042 176.600 0.026 0.000 0.953 454 K CA -0.597 55.701 56.287 0.019 0.000 0.863 454 K CB 2.295 34.800 32.500 0.007 0.000 1.111 454 K HN 0.650 nan 8.250 nan 0.000 0.431 455 A N 2.269 125.109 122.820 0.033 0.000 2.271 455 A HA 0.785 5.104 4.320 -0.002 0.000 0.317 455 A C -0.121 177.483 177.584 0.034 0.000 1.245 455 A CA -0.510 51.558 52.037 0.051 0.000 0.857 455 A CB 1.075 20.122 19.000 0.078 0.000 1.175 455 A HN 0.758 nan 8.150 nan 0.000 0.512 456 G N 0.819 109.641 108.800 0.036 0.000 2.660 456 G HA2 0.655 4.614 3.960 -0.002 0.000 0.294 456 G HA3 0.655 4.614 3.960 -0.002 0.000 0.294 456 G C -1.040 173.905 174.900 0.075 0.000 1.369 456 G CA -0.509 44.575 45.100 -0.027 0.000 0.912 456 G HN 1.161 nan 8.290 nan 0.000 0.479 457 Y N -1.333 119.025 120.300 0.096 0.000 2.693 457 Y HA 0.855 5.404 4.550 -0.002 0.000 0.331 457 Y C -0.951 175.005 175.900 0.093 0.000 1.092 457 Y CA -2.218 55.967 58.100 0.141 0.000 1.131 457 Y CB 1.999 40.614 38.460 0.258 0.000 1.318 457 Y HN 0.945 nan 8.280 nan 0.000 0.510 458 V N 1.513 121.686 119.914 0.432 0.000 2.809 458 V HA 0.523 4.642 4.120 -0.002 0.000 0.290 458 V C -0.773 175.320 176.094 -0.001 0.000 1.305 458 V CA 0.294 62.709 62.300 0.193 0.000 0.939 458 V CB 1.446 33.326 31.823 0.096 0.000 1.081 458 V HN 1.429 nan 8.190 nan 0.000 0.439 459 T N 2.522 116.969 114.554 -0.178 0.000 2.910 459 T HA 0.413 4.762 4.350 -0.002 0.000 0.279 459 T C 1.078 175.573 174.700 -0.342 0.000 0.989 459 T CA -0.000 61.823 62.100 -0.461 0.000 0.968 459 T CB 1.318 69.744 68.868 -0.736 0.000 1.135 459 T HN 0.871 nan 8.240 nan 0.000 0.562 460 N N -0.059 118.412 118.700 -0.383 0.000 2.446 460 N HA -0.049 4.689 4.740 -0.002 0.000 0.179 460 N C 0.981 176.388 175.510 -0.171 0.000 1.054 460 N CA 0.365 53.269 53.050 -0.245 0.000 0.905 460 N CB -0.180 38.168 38.487 -0.231 0.000 0.973 460 N HN 0.603 nan 8.380 nan 0.000 0.448 461 K N 0.055 120.336 120.400 -0.198 0.000 2.504 461 K HA 0.148 4.466 4.320 -0.002 0.000 0.199 461 K C 0.564 177.099 176.600 -0.109 0.000 1.028 461 K CA 0.342 56.547 56.287 -0.138 0.000 1.164 461 K CB -0.061 32.352 32.500 -0.145 0.000 0.877 461 K HN 0.391 nan 8.250 nan 0.000 0.508 462 G N 1.842 110.577 108.800 -0.109 0.000 2.234 462 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.260 462 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.260 462 G C 0.341 175.209 174.900 -0.054 0.000 0.987 462 G CA 0.428 45.486 45.100 -0.069 0.000 0.625 462 G HN 0.433 nan 8.290 nan 0.000 0.532 463 R N 0.544 121.003 120.500 -0.069 0.000 2.944 463 R HA 0.473 4.812 4.340 -0.002 0.000 0.279 463 R C 0.267 176.597 176.300 0.049 0.000 1.048 463 R CA 1.104 57.206 56.100 0.002 0.000 1.196 463 R CB 0.168 30.472 30.300 0.007 0.000 1.134 463 R HN 0.525 nan 8.270 nan 0.000 0.525 464 Q N 0.188 120.042 119.800 0.090 0.000 2.721 464 Q HA 0.281 4.620 4.340 -0.002 0.000 0.282 464 Q C -2.127 173.702 176.000 -0.285 0.000 0.932 464 Q CA -0.808 54.958 55.803 -0.061 0.000 0.816 464 Q CB 1.357 30.060 28.738 -0.057 0.000 1.506 464 Q HN 0.589 nan 8.270 nan 0.000 0.399 465 K N 0.977 121.048 120.400 -0.548 0.000 2.636 465 K HA 0.540 4.859 4.320 -0.002 0.000 0.268 465 K C -2.254 174.088 176.600 -0.430 0.000 0.958 465 K CA -0.449 55.509 56.287 -0.548 0.000 0.875 465 K CB 1.764 33.770 32.500 -0.825 0.000 1.382 465 K HN 0.537 nan 8.250 nan 0.000 0.405 466 V N 0.786 120.565 119.914 -0.224 0.000 2.777 466 V HA 0.790 4.909 4.120 -0.002 0.000 0.306 466 V C -1.725 174.323 176.094 -0.077 0.000 1.112 466 V CA -0.535 61.687 62.300 -0.131 0.000 0.917 466 V CB 1.859 33.631 31.823 -0.086 0.000 1.018 466 V HN 0.452 nan 8.190 nan 0.000 0.426 467 V N 6.170 126.060 119.914 -0.040 0.000 2.769 467 V HA 0.734 4.853 4.120 -0.002 0.000 0.312 467 V C -2.386 173.710 176.094 0.003 0.000 1.061 467 V CA -1.566 60.727 62.300 -0.012 0.000 0.931 467 V CB 2.503 34.330 31.823 0.008 0.000 1.010 467 V HN 0.962 nan 8.190 nan 0.000 0.433 468 P HA 0.636 nan 4.420 nan 0.000 0.293 468 P C -1.797 175.515 177.300 0.021 0.000 1.291 468 P CA -0.615 62.493 63.100 0.012 0.000 0.867 468 P CB 2.133 33.838 31.700 0.007 0.000 1.074 469 L N 1.872 123.110 121.223 0.025 0.000 2.365 469 L HA 0.393 4.731 4.340 -0.002 0.000 0.273 469 L C 2.013 178.897 176.870 0.025 0.000 1.000 469 L CA -0.280 54.578 54.840 0.029 0.000 0.819 469 L CB 1.221 43.303 42.059 0.039 0.000 1.284 469 L HN 0.459 nan 8.230 nan 0.000 0.418 470 T N -0.369 114.199 114.554 0.023 0.000 2.529 470 T HA -0.131 4.218 4.350 -0.002 0.000 0.261 470 T C 0.487 175.198 174.700 0.019 0.000 1.110 470 T CA 1.532 63.643 62.100 0.019 0.000 1.192 470 T CB -0.524 68.355 68.868 0.018 0.000 0.864 470 T HN 0.655 nan 8.240 nan 0.000 0.407 471 N N 0.571 119.284 118.700 0.021 0.000 2.576 471 N HA 0.566 5.305 4.740 -0.002 0.000 0.269 471 N C -0.934 174.590 175.510 0.024 0.000 1.058 471 N CA -0.652 52.410 53.050 0.020 0.000 0.860 471 N CB 2.113 40.611 38.487 0.017 0.000 1.249 471 N HN 0.464 nan 8.380 nan 0.000 0.525 472 T N -0.450 114.121 114.554 0.028 0.000 2.742 472 T HA 0.765 5.114 4.350 -0.002 0.000 0.282 472 T C -1.009 173.710 174.700 0.032 0.000 1.025 472 T CA -0.471 61.649 62.100 0.034 0.000 1.020 472 T CB 0.990 69.883 68.868 0.042 0.000 1.317 472 T HN 0.609 nan 8.240 nan 0.000 0.538 473 T N 0.356 114.934 114.554 0.039 0.000 2.856 473 T HA 0.396 4.744 4.350 -0.002 0.000 0.283 473 T C 1.081 175.809 174.700 0.046 0.000 1.008 473 T CA -0.834 61.285 62.100 0.032 0.000 0.997 473 T CB 1.346 70.227 68.868 0.021 0.000 0.992 473 T HN 0.571 nan 8.240 nan 0.000 0.454 474 N N 0.860 119.583 118.700 0.038 0.000 2.322 474 N HA -0.211 4.528 4.740 -0.002 0.000 0.189 474 N C 1.364 176.922 175.510 0.081 0.000 1.012 474 N CA 1.608 54.691 53.050 0.055 0.000 0.880 474 N CB 0.007 38.522 38.487 0.046 0.000 0.967 474 N HN 0.654 nan 8.380 nan 0.000 0.439 475 Q N 0.548 120.390 119.800 0.071 0.000 2.008 475 Q HA 0.072 4.411 4.340 -0.002 0.000 0.196 475 Q C 2.027 178.164 176.000 0.229 0.000 0.973 475 Q CA 1.085 56.977 55.803 0.148 0.000 0.826 475 Q CB -0.118 28.593 28.738 -0.046 0.000 0.894 475 Q HN 0.227 nan 8.270 nan 0.000 0.439 476 K N 0.200 120.703 120.400 0.173 0.000 2.089 476 K HA -0.220 4.099 4.320 -0.002 0.000 0.210 476 K C 2.273 178.945 176.600 0.121 0.000 1.048 476 K CA 1.852 58.230 56.287 0.151 0.000 0.926 476 K CB -0.588 31.973 32.500 0.101 0.000 0.714 476 K HN 0.492 nan 8.250 nan 0.000 0.448 477 T N -0.641 113.976 114.554 0.106 0.000 2.635 477 T HA -0.235 4.113 4.350 -0.002 0.000 0.267 477 T C 1.791 176.556 174.700 0.107 0.000 1.040 477 T CA 1.635 63.791 62.100 0.095 0.000 1.156 477 T CB -0.427 68.489 68.868 0.080 0.000 0.863 477 T HN 0.281 nan 8.240 nan 0.000 0.430 478 E N 0.692 120.965 120.200 0.122 0.000 2.130 478 E HA -0.081 4.268 4.350 -0.002 0.000 0.196 478 E C 2.226 178.891 176.600 0.107 0.000 0.998 478 E CA 1.236 57.710 56.400 0.123 0.000 0.806 478 E CB -0.332 29.462 29.700 0.156 0.000 0.738 478 E HN 0.498 nan 8.360 nan 0.000 0.459 479 L N 0.449 121.734 121.223 0.104 0.000 1.988 479 L HA -0.235 4.104 4.340 -0.002 0.000 0.207 479 L C 2.615 179.538 176.870 0.088 0.000 1.071 479 L CA 1.065 55.940 54.840 0.057 0.000 0.744 479 L CB -0.404 41.677 42.059 0.036 0.000 0.893 479 L HN 0.213 nan 8.230 nan 0.000 0.433 480 Q N -0.213 119.652 119.800 0.108 0.000 2.047 480 Q HA -0.306 4.033 4.340 -0.002 0.000 0.211 480 Q C 2.223 178.333 176.000 0.183 0.000 1.005 480 Q CA 2.131 58.031 55.803 0.161 0.000 0.866 480 Q CB -0.709 28.109 28.738 0.134 0.000 0.938 480 Q HN 0.579 nan 8.270 nan 0.000 0.414 481 A N 1.337 124.244 122.820 0.146 0.000 1.870 481 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 481 A C 2.177 179.852 177.584 0.153 0.000 1.224 481 A CA 2.152 54.284 52.037 0.160 0.000 0.650 481 A CB -1.138 17.948 19.000 0.143 0.000 0.836 481 A HN 0.427 nan 8.150 nan 0.000 0.454 482 I N -1.916 118.725 120.570 0.118 0.000 2.399 482 I HA -0.294 3.875 4.170 -0.002 0.000 0.254 482 I C 2.475 178.643 176.117 0.085 0.000 1.146 482 I CA 1.873 63.218 61.300 0.075 0.000 1.412 482 I CB -0.525 37.508 38.000 0.056 0.000 1.076 482 I HN 0.576 nan 8.210 nan 0.000 0.432 483 Y N 2.034 122.319 120.300 -0.024 0.000 2.109 483 Y HA -0.190 4.359 4.550 -0.002 0.000 0.285 483 Y C 2.334 178.206 175.900 -0.047 0.000 1.131 483 Y CA 1.368 59.442 58.100 -0.043 0.000 1.121 483 Y CB -0.702 37.746 38.460 -0.020 0.000 0.987 483 Y HN -0.020 nan 8.280 nan 0.000 0.495 484 L N 0.098 121.297 121.223 -0.040 0.000 1.978 484 L HA -0.316 4.023 4.340 -0.002 0.000 0.218 484 L C 2.767 179.532 176.870 -0.174 0.000 1.075 484 L CA 1.713 56.509 54.840 -0.073 0.000 0.767 484 L CB -1.479 40.703 42.059 0.205 0.000 0.890 484 L HN 0.289 nan 8.230 nan 0.000 0.434 485 A N -0.140 122.567 122.820 -0.189 0.000 1.986 485 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 485 A C 2.285 179.373 177.584 -0.827 0.000 1.171 485 A CA 1.746 53.369 52.037 -0.691 0.000 0.640 485 A CB -0.675 18.086 19.000 -0.398 0.000 0.811 485 A HN 0.424 nan 8.150 nan 0.000 0.451 486 L N -1.450 119.516 121.223 -0.429 0.000 2.162 486 L HA -0.149 4.190 4.340 -0.002 0.000 0.205 486 L C 2.852 179.528 176.870 -0.323 0.000 1.086 486 L CA 0.908 55.545 54.840 -0.339 0.000 0.778 486 L CB -0.508 41.468 42.059 -0.140 0.000 0.928 486 L HN 0.504 nan 8.230 nan 0.000 0.446 487 Q N 0.259 119.839 119.800 -0.367 0.000 1.942 487 Q HA -0.206 4.133 4.340 -0.002 0.000 0.203 487 Q C 1.371 177.226 176.000 -0.242 0.000 0.987 487 Q CA 1.668 57.273 55.803 -0.329 0.000 0.844 487 Q CB -0.197 28.275 28.738 -0.444 0.000 0.911 487 Q HN 0.398 nan 8.270 nan 0.000 0.423 488 D N 1.037 121.298 120.400 -0.233 0.000 2.403 488 D HA -0.055 4.583 4.640 -0.002 0.000 0.227 488 D C 0.776 176.967 176.300 -0.181 0.000 0.995 488 D CA 0.466 54.388 54.000 -0.131 0.000 0.928 488 D CB -0.315 40.489 40.800 0.007 0.000 0.887 488 D HN 0.173 nan 8.370 nan 0.000 0.529 489 S N -0.910 114.558 115.700 -0.386 0.000 2.626 489 S HA 0.464 4.933 4.470 -0.002 0.000 0.257 489 S C 1.101 175.637 174.600 -0.106 0.000 1.288 489 S CA -0.270 57.693 58.200 -0.395 0.000 0.980 489 S CB 1.482 64.364 63.200 -0.530 0.000 0.975 489 S HN 0.120 nan 8.310 nan 0.000 0.577 490 G N -0.734 108.051 108.800 -0.026 0.000 3.329 490 G HA2 0.437 4.396 3.960 -0.002 0.000 0.180 490 G HA3 0.437 4.396 3.960 -0.002 0.000 0.180 490 G C 0.194 175.085 174.900 -0.015 0.000 1.640 490 G CA -0.178 44.925 45.100 0.005 0.000 1.018 490 G HN 0.618 nan 8.290 nan 0.000 0.581 491 L N -0.735 120.490 121.223 0.004 0.000 2.878 491 L HA 0.457 4.796 4.340 -0.002 0.000 0.253 491 L C 0.057 176.938 176.870 0.018 0.000 1.135 491 L CA 0.318 55.161 54.840 0.005 0.000 0.943 491 L CB 0.468 42.533 42.059 0.010 0.000 1.307 491 L HN 0.399 nan 8.230 nan 0.000 0.545 492 E N 0.158 120.374 120.200 0.026 0.000 2.316 492 E HA 0.540 4.889 4.350 -0.002 0.000 0.254 492 E C -1.364 175.269 176.600 0.055 0.000 0.902 492 E CA -0.335 56.089 56.400 0.039 0.000 0.801 492 E CB 2.147 31.866 29.700 0.032 0.000 1.270 492 E HN -0.028 nan 8.360 nan 0.000 0.414 493 V N 0.150 120.103 119.914 0.065 0.000 3.040 493 V HA 0.642 4.760 4.120 -0.002 0.000 0.312 493 V C -0.706 175.475 176.094 0.145 0.000 1.115 493 V CA -1.038 61.322 62.300 0.101 0.000 0.998 493 V CB 2.374 34.205 31.823 0.013 0.000 1.042 493 V HN 0.456 nan 8.190 nan 0.000 0.433 494 N N 2.087 120.906 118.700 0.198 0.000 2.354 494 N HA 0.690 5.429 4.740 -0.002 0.000 0.287 494 N C -1.283 174.391 175.510 0.273 0.000 1.016 494 N CA -0.214 52.988 53.050 0.253 0.000 0.871 494 N CB 2.420 41.017 38.487 0.183 0.000 1.299 494 N HN 0.765 nan 8.380 nan 0.000 0.482 495 I N 1.727 122.456 120.570 0.265 0.000 2.439 495 I HA 0.244 4.413 4.170 -0.002 0.000 0.283 495 I C 0.067 176.320 176.117 0.227 0.000 1.023 495 I CA -1.124 60.312 61.300 0.226 0.000 1.100 495 I CB 1.917 39.987 38.000 0.118 0.000 1.238 495 I HN 0.159 nan 8.210 nan 0.000 0.445 496 V N 2.859 122.944 119.914 0.284 0.000 2.612 496 V HA 0.849 4.968 4.120 -0.002 0.000 0.301 496 V C -0.383 175.773 176.094 0.104 0.000 1.046 496 V CA 0.147 62.560 62.300 0.189 0.000 0.946 496 V CB 1.833 33.760 31.823 0.173 0.000 1.003 496 V HN 0.819 nan 8.190 nan 0.000 0.459 497 T N 1.627 116.185 114.554 0.007 0.000 2.816 497 T HA 0.495 4.844 4.350 -0.002 0.000 0.299 497 T C -0.399 174.152 174.700 -0.249 0.000 1.230 497 T CA 0.303 62.383 62.100 -0.033 0.000 1.007 497 T CB 1.996 70.906 68.868 0.071 0.000 1.289 497 T HN 1.015 nan 8.240 nan 0.000 0.508 498 D N 0.026 120.301 120.400 -0.208 0.000 2.441 498 D HA 0.216 4.855 4.640 -0.002 0.000 0.210 498 D C 0.591 176.982 176.300 0.151 0.000 1.102 498 D CA -0.077 53.705 54.000 -0.364 0.000 0.840 498 D CB 0.145 40.797 40.800 -0.246 0.000 0.990 498 D HN 0.277 nan 8.370 nan 0.000 0.505 499 S N 0.508 116.341 115.700 0.221 0.000 2.400 499 S HA 0.083 4.552 4.470 -0.002 0.000 0.295 499 S C 1.074 175.894 174.600 0.366 0.000 1.113 499 S CA -0.433 57.949 58.200 0.304 0.000 1.064 499 S CB 0.607 63.934 63.200 0.212 0.000 0.990 499 S HN 0.130 nan 8.310 nan 0.000 0.502 500 Q N 3.626 123.651 119.800 0.375 0.000 2.046 500 Q HA -0.160 4.178 4.340 -0.002 0.000 0.200 500 Q C 1.361 177.435 176.000 0.125 0.000 0.975 500 Q CA 1.546 57.426 55.803 0.129 0.000 0.836 500 Q CB -0.447 28.280 28.738 -0.018 0.000 0.896 500 Q HN 0.973 nan 8.270 nan 0.000 0.428 501 Y N 1.775 122.121 120.300 0.076 0.000 2.062 501 Y HA -0.383 4.166 4.550 -0.002 0.000 0.276 501 Y C 2.211 178.154 175.900 0.071 0.000 1.189 501 Y CA 1.664 59.806 58.100 0.071 0.000 1.130 501 Y CB -0.846 37.661 38.460 0.079 0.000 0.959 501 Y HN 0.100 nan 8.280 nan 0.000 0.499 502 A N 0.318 123.012 122.820 -0.211 0.000 1.828 502 A HA -0.182 4.137 4.320 -0.002 0.000 0.215 502 A C 2.256 179.747 177.584 -0.156 0.000 1.203 502 A CA 1.742 53.597 52.037 -0.303 0.000 0.614 502 A CB -1.550 17.405 19.000 -0.074 0.000 0.844 502 A HN 0.562 nan 8.150 nan 0.000 0.445 503 L N 0.372 121.588 121.223 -0.012 0.000 2.085 503 L HA -0.213 4.126 4.340 -0.002 0.000 0.218 503 L C 2.344 179.193 176.870 -0.035 0.000 1.080 503 L CA 2.593 57.439 54.840 0.011 0.000 0.776 503 L CB -1.122 40.982 42.059 0.075 0.000 0.891 503 L HN 0.386 nan 8.230 nan 0.000 0.437 504 G N -0.532 108.232 108.800 -0.059 0.000 2.433 504 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.216 504 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.216 504 G C 1.614 176.547 174.900 0.055 0.000 1.186 504 G CA 1.145 46.224 45.100 -0.035 0.000 0.779 504 G HN 0.501 nan 8.290 nan 0.000 0.543 505 I N 0.721 121.272 120.570 -0.031 0.000 2.151 505 I HA -0.209 3.960 4.170 -0.002 0.000 0.243 505 I C 2.726 178.879 176.117 0.060 0.000 1.080 505 I CA 1.127 62.421 61.300 -0.010 0.000 1.339 505 I CB -0.318 37.491 38.000 -0.318 0.000 1.039 505 I HN 0.165 nan 8.210 nan 0.000 0.409 506 I N 0.314 120.898 120.570 0.025 0.000 2.286 506 I HA -0.287 3.882 4.170 -0.002 0.000 0.248 506 I C 2.493 178.721 176.117 0.185 0.000 1.115 506 I CA 1.325 62.692 61.300 0.112 0.000 1.392 506 I CB -0.490 37.559 38.000 0.082 0.000 1.065 506 I HN 0.331 nan 8.210 nan 0.000 0.418 507 Q N 0.738 120.644 119.800 0.177 0.000 2.291 507 Q HA -0.095 4.243 4.340 -0.002 0.000 0.206 507 Q C 1.998 178.273 176.000 0.458 0.000 0.976 507 Q CA 1.274 57.227 55.803 0.250 0.000 0.875 507 Q CB -0.168 28.655 28.738 0.141 0.000 0.927 507 Q HN 0.557 nan 8.270 nan 0.000 0.450 508 A N 0.785 123.903 122.820 0.497 0.000 2.302 508 A HA -0.014 4.305 4.320 -0.002 0.000 0.219 508 A C -0.126 177.595 177.584 0.229 0.000 1.243 508 A CA -0.221 52.095 52.037 0.464 0.000 0.856 508 A CB -0.103 19.195 19.000 0.497 0.000 0.893 508 A HN 0.374 nan 8.150 nan 0.000 0.491 509 Q N -1.370 118.520 119.800 0.151 0.000 2.430 509 Q HA -0.149 4.190 4.340 -0.002 0.000 0.365 509 Q C -2.502 173.543 176.000 0.074 0.000 1.399 509 Q CA 0.239 56.016 55.803 -0.044 0.000 1.050 509 Q CB -1.769 26.830 28.738 -0.232 0.000 1.201 509 Q HN 0.426 nan 8.270 nan 0.000 0.320 510 P HA 0.085 nan 4.420 nan 0.000 0.277 510 P C -0.014 177.411 177.300 0.208 0.000 1.240 510 P CA -0.096 63.111 63.100 0.178 0.000 0.798 510 P CB 0.661 32.461 31.700 0.166 0.000 0.979 511 D N -0.706 119.757 120.400 0.105 0.000 2.538 511 D HA 0.129 4.768 4.640 -0.002 0.000 0.241 511 D C -0.536 175.710 176.300 -0.090 0.000 1.297 511 D CA -0.166 53.829 54.000 -0.009 0.000 0.804 511 D CB 0.083 40.895 40.800 0.021 0.000 1.122 511 D HN 0.267 nan 8.370 nan 0.000 0.519 512 K N -0.867 119.524 120.400 -0.015 0.000 2.578 512 K HA 0.672 4.991 4.320 -0.002 0.000 0.269 512 K C -1.408 175.214 176.600 0.036 0.000 0.941 512 K CA -0.913 55.361 56.287 -0.023 0.000 0.847 512 K CB 2.221 34.711 32.500 -0.017 0.000 1.397 512 K HN -0.044 nan 8.250 nan 0.000 0.422 513 S N 0.176 115.893 115.700 0.029 0.000 2.578 513 S HA 0.185 4.654 4.470 -0.002 0.000 0.272 513 S C -0.779 173.856 174.600 0.057 0.000 1.145 513 S CA -0.662 57.595 58.200 0.094 0.000 0.835 513 S CB 1.626 64.910 63.200 0.141 0.000 1.104 513 S HN 0.714 nan 8.310 nan 0.000 0.458 514 E N 0.919 121.168 120.200 0.081 0.000 2.479 514 E HA 0.113 4.462 4.350 -0.002 0.000 0.193 514 E C -0.076 176.556 176.600 0.054 0.000 1.049 514 E CA 0.025 56.451 56.400 0.044 0.000 0.870 514 E CB 0.599 30.318 29.700 0.032 0.000 0.944 514 E HN 0.338 nan 8.360 nan 0.000 0.492 515 S N 1.259 117.011 115.700 0.087 0.000 2.404 515 S HA 0.059 4.528 4.470 -0.002 0.000 0.309 515 S C 0.862 175.456 174.600 -0.011 0.000 1.076 515 S CA -0.496 57.739 58.200 0.057 0.000 1.095 515 S CB 1.128 64.388 63.200 0.099 0.000 0.972 515 S HN 0.118 nan 8.310 nan 0.000 0.484 516 E N 5.182 125.366 120.200 -0.026 0.000 2.082 516 E HA -0.249 4.100 4.350 -0.002 0.000 0.215 516 E C 1.604 178.130 176.600 -0.124 0.000 1.048 516 E CA 2.355 58.716 56.400 -0.064 0.000 0.869 516 E CB -0.706 28.965 29.700 -0.049 0.000 0.773 516 E HN 0.798 nan 8.360 nan 0.000 0.466 517 L N -0.293 120.849 121.223 -0.134 0.000 2.010 517 L HA -0.272 4.067 4.340 -0.002 0.000 0.219 517 L C 2.481 179.185 176.870 -0.276 0.000 1.077 517 L CA 2.098 56.797 54.840 -0.234 0.000 0.773 517 L CB -0.441 41.529 42.059 -0.148 0.000 0.892 517 L HN 0.218 nan 8.230 nan 0.000 0.436 518 V N 0.236 120.042 119.914 -0.180 0.000 2.332 518 V HA -0.322 3.796 4.120 -0.002 0.000 0.248 518 V C 2.200 178.190 176.094 -0.173 0.000 1.055 518 V CA 2.127 64.318 62.300 -0.183 0.000 1.038 518 V CB -0.974 30.746 31.823 -0.172 0.000 0.651 518 V HN 0.561 nan 8.190 nan 0.000 0.450 519 N N 0.121 118.731 118.700 -0.150 0.000 2.223 519 N HA -0.202 4.537 4.740 -0.002 0.000 0.185 519 N C 1.938 177.341 175.510 -0.178 0.000 1.016 519 N CA 1.423 54.386 53.050 -0.144 0.000 0.863 519 N CB -0.222 38.195 38.487 -0.118 0.000 0.983 519 N HN 0.627 nan 8.380 nan 0.000 0.429 520 Q N 0.672 120.322 119.800 -0.249 0.000 2.046 520 Q HA 0.040 4.379 4.340 -0.002 0.000 0.200 520 Q C 2.265 178.124 176.000 -0.235 0.000 0.975 520 Q CA 0.873 56.494 55.803 -0.303 0.000 0.836 520 Q CB -0.036 28.306 28.738 -0.660 0.000 0.896 520 Q HN 0.379 nan 8.270 nan 0.000 0.428 521 I N 0.632 121.024 120.570 -0.295 0.000 2.226 521 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 521 I C 2.137 178.164 176.117 -0.150 0.000 1.100 521 I CA 0.755 61.977 61.300 -0.130 0.000 1.374 521 I CB -0.427 37.494 38.000 -0.131 0.000 1.057 521 I HN 0.242 nan 8.210 nan 0.000 0.413 522 I N 0.956 121.416 120.570 -0.184 0.000 2.058 522 I HA -0.336 3.833 4.170 -0.002 0.000 0.235 522 I C 2.631 178.591 176.117 -0.261 0.000 1.053 522 I CA 1.833 62.989 61.300 -0.241 0.000 1.313 522 I CB -1.273 36.625 38.000 -0.171 0.000 1.039 522 I HN 0.403 nan 8.210 nan 0.000 0.396 523 E N 0.689 120.779 120.200 -0.182 0.000 2.068 523 E HA -0.376 3.973 4.350 -0.002 0.000 0.207 523 E C 2.192 178.727 176.600 -0.108 0.000 1.032 523 E CA 2.412 58.729 56.400 -0.137 0.000 0.839 523 E CB -0.155 29.489 29.700 -0.094 0.000 0.758 523 E HN 0.364 nan 8.360 nan 0.000 0.457 524 Q N 0.296 120.056 119.800 -0.066 0.000 2.135 524 Q HA -0.125 4.213 4.340 -0.002 0.000 0.204 524 Q C 2.229 178.166 176.000 -0.105 0.000 0.981 524 Q CA 1.557 57.336 55.803 -0.039 0.000 0.856 524 Q CB -0.189 28.579 28.738 0.050 0.000 0.902 524 Q HN 0.446 nan 8.270 nan 0.000 0.425 525 L N -0.900 120.196 121.223 -0.212 0.000 2.093 525 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 525 L C 1.967 178.687 176.870 -0.249 0.000 1.085 525 L CA 0.497 55.151 54.840 -0.308 0.000 0.755 525 L CB -0.344 41.317 42.059 -0.663 0.000 0.904 525 L HN 0.257 nan 8.230 nan 0.000 0.435 526 I N 0.078 120.508 120.570 -0.233 0.000 2.127 526 I HA -0.336 3.833 4.170 -0.002 0.000 0.241 526 I C 2.471 178.604 176.117 0.027 0.000 1.075 526 I CA 1.621 62.914 61.300 -0.013 0.000 1.334 526 I CB -0.457 37.576 38.000 0.054 0.000 1.040 526 I HN 0.098 nan 8.210 nan 0.000 0.405 527 K N 0.215 120.611 120.400 -0.007 0.000 2.160 527 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 527 K C 0.838 177.443 176.600 0.008 0.000 1.047 527 K CA 0.829 57.119 56.287 0.005 0.000 0.930 527 K CB -0.129 32.364 32.500 -0.012 0.000 0.720 527 K HN 0.118 nan 8.250 nan 0.000 0.450 528 K N 0.814 121.212 120.400 -0.005 0.000 2.285 528 K HA -0.056 4.263 4.320 -0.002 0.000 0.255 528 K C 0.931 177.555 176.600 0.040 0.000 1.000 528 K CA 0.647 56.939 56.287 0.008 0.000 0.887 528 K CB 0.578 33.079 32.500 0.002 0.000 0.997 528 K HN 0.131 nan 8.250 nan 0.000 0.510 529 E N 0.366 120.591 120.200 0.043 0.000 2.364 529 E HA 0.076 4.425 4.350 -0.002 0.000 0.203 529 E C -0.580 176.060 176.600 0.067 0.000 0.888 529 E CA 0.338 56.769 56.400 0.052 0.000 0.989 529 E CB 0.557 30.279 29.700 0.038 0.000 0.985 529 E HN 0.286 nan 8.360 nan 0.000 0.499 530 K N 0.905 121.346 120.400 0.069 0.000 2.762 530 K HA 0.261 4.580 4.320 -0.002 0.000 0.272 530 K C -1.586 175.078 176.600 0.105 0.000 1.093 530 K CA -0.249 56.091 56.287 0.088 0.000 1.048 530 K CB 2.285 34.826 32.500 0.069 0.000 1.304 530 K HN -0.150 nan 8.250 nan 0.000 0.511 531 V N 2.273 122.268 119.914 0.135 0.000 2.713 531 V HA 0.473 4.592 4.120 -0.002 0.000 0.307 531 V C -0.911 175.323 176.094 0.233 0.000 1.052 531 V CA -0.756 61.635 62.300 0.152 0.000 0.967 531 V CB 1.446 33.343 31.823 0.124 0.000 1.019 531 V HN 0.666 nan 8.190 nan 0.000 0.459 532 Y N 3.747 124.094 120.300 0.077 0.000 2.294 532 Y HA 0.612 5.161 4.550 -0.002 0.000 0.329 532 Y C -1.482 174.474 175.900 0.095 0.000 1.135 532 Y CA -0.802 57.349 58.100 0.085 0.000 1.213 532 Y CB 0.990 39.496 38.460 0.076 0.000 1.141 532 Y HN 0.482 nan 8.280 nan 0.000 0.446 533 L N 5.398 126.502 121.223 -0.197 0.000 2.334 533 L HA 0.877 5.216 4.340 -0.002 0.000 0.277 533 L C 0.106 176.786 176.870 -0.316 0.000 1.075 533 L CA -0.226 54.543 54.840 -0.119 0.000 0.804 533 L CB 1.361 43.400 42.059 -0.033 0.000 1.174 533 L HN 0.728 nan 8.230 nan 0.000 0.438 534 A N 1.651 124.436 122.820 -0.058 0.000 2.485 534 A HA 0.798 5.117 4.320 -0.002 0.000 0.292 534 A C -2.003 175.671 177.584 0.150 0.000 1.147 534 A CA -0.531 51.515 52.037 0.015 0.000 0.750 534 A CB 1.130 20.244 19.000 0.190 0.000 1.331 534 A HN 0.695 nan 8.150 nan 0.000 0.419 535 W N 0.415 121.700 121.300 -0.025 0.000 2.844 535 W HA 0.619 5.278 4.660 -0.002 0.000 0.340 535 W C -1.317 175.193 176.519 -0.014 0.000 1.093 535 W CA -0.403 56.930 57.345 -0.020 0.000 1.212 535 W CB 2.095 31.532 29.460 -0.039 0.000 1.422 535 W HN 1.002 nan 8.180 nan 0.000 0.515 536 V N 2.292 121.535 119.914 -1.119 0.000 2.969 536 V HA 0.592 4.711 4.120 -0.002 0.000 0.304 536 V C -2.842 172.266 176.094 -1.643 0.000 1.192 536 V CA -2.859 58.818 62.300 -1.038 0.000 0.962 536 V CB 1.523 33.050 31.823 -0.493 0.000 1.045 536 V HN 0.479 nan 8.190 nan 0.000 0.428 537 P HA 0.257 nan 4.420 nan 0.000 0.260 537 P C 0.336 177.449 177.300 -0.312 0.000 1.185 537 P CA 0.891 63.678 63.100 -0.523 0.000 0.763 537 P CB 0.367 32.013 31.700 -0.091 0.000 0.776 538 A N 4.043 126.775 122.820 -0.147 0.000 2.492 538 A HA 0.026 4.345 4.320 -0.002 0.000 0.236 538 A C 0.165 177.835 177.584 0.144 0.000 1.078 538 A CA 0.076 52.128 52.037 0.026 0.000 0.773 538 A CB -0.929 18.232 19.000 0.268 0.000 1.023 538 A HN 0.763 nan 8.150 nan 0.000 0.504 539 H N -1.234 117.793 119.070 -0.071 0.000 2.445 539 H HA -0.140 4.415 4.556 -0.002 0.000 0.322 539 H C 0.323 175.622 175.328 -0.049 0.000 1.053 539 H CA 1.438 57.458 56.048 -0.047 0.000 1.109 539 H CB -1.047 28.701 29.762 -0.022 0.000 1.546 539 H HN 0.622 nan 8.280 nan 0.000 0.397 540 K N -0.313 120.084 120.400 -0.005 0.000 2.477 540 K HA 0.327 4.645 4.320 -0.002 0.000 0.208 540 K C 1.079 177.650 176.600 -0.048 0.000 1.117 540 K CA 0.590 56.865 56.287 -0.020 0.000 1.039 540 K CB 0.834 33.310 32.500 -0.040 0.000 0.937 540 K HN 0.539 nan 8.250 nan 0.000 0.570 541 G N 1.749 110.505 108.800 -0.072 0.000 2.289 541 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.280 541 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.280 541 G C -0.280 174.568 174.900 -0.087 0.000 1.089 541 G CA 0.235 45.292 45.100 -0.072 0.000 0.939 541 G HN 0.238 nan 8.290 nan 0.000 0.499 542 I N 0.973 121.464 120.570 -0.131 0.000 2.307 542 I HA 0.472 4.641 4.170 -0.002 0.000 0.289 542 I C 1.627 177.625 176.117 -0.198 0.000 1.021 542 I CA 0.254 61.464 61.300 -0.150 0.000 1.224 542 I CB 0.843 38.732 38.000 -0.184 0.000 1.376 542 I HN 0.610 nan 8.210 nan 0.000 0.470 543 G N 5.106 113.827 108.800 -0.132 0.000 2.698 543 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.337 543 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.337 543 G C 1.052 175.879 174.900 -0.121 0.000 1.286 543 G CA 0.632 45.669 45.100 -0.107 0.000 1.000 543 G HN 0.816 nan 8.290 nan 0.000 0.547 544 G N 0.196 108.844 108.800 -0.254 0.000 2.464 544 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.217 544 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.217 544 G C 1.490 176.298 174.900 -0.152 0.000 1.138 544 G CA 1.524 46.667 45.100 0.072 0.000 0.793 544 G HN 0.994 nan 8.290 nan 0.000 0.539 545 N N 1.194 119.618 118.700 -0.460 0.000 2.060 545 N HA -0.227 4.512 4.740 -0.002 0.000 0.195 545 N C 1.958 177.366 175.510 -0.170 0.000 1.028 545 N CA 2.186 55.063 53.050 -0.288 0.000 0.861 545 N CB -0.429 37.852 38.487 -0.342 0.000 1.029 545 N HN 0.514 nan 8.380 nan 0.000 0.428 546 E N -0.791 119.316 120.200 -0.154 0.000 2.070 546 E HA -0.301 4.047 4.350 -0.002 0.000 0.197 546 E C 1.718 178.272 176.600 -0.075 0.000 1.004 546 E CA 1.447 57.779 56.400 -0.114 0.000 0.805 546 E CB -0.064 29.585 29.700 -0.085 0.000 0.744 546 E HN 0.490 nan 8.360 nan 0.000 0.451 547 Q N 0.267 120.045 119.800 -0.036 0.000 1.942 547 Q HA -0.151 4.188 4.340 -0.002 0.000 0.203 547 Q C 2.580 178.575 176.000 -0.007 0.000 0.987 547 Q CA 1.701 57.501 55.803 -0.006 0.000 0.844 547 Q CB -1.102 27.656 28.738 0.034 0.000 0.911 547 Q HN 0.330 nan 8.270 nan 0.000 0.423 548 V N 2.017 121.943 119.914 0.020 0.000 2.252 548 V HA -0.355 3.764 4.120 -0.002 0.000 0.255 548 V C 2.130 178.215 176.094 -0.015 0.000 1.071 548 V CA 2.407 64.721 62.300 0.023 0.000 1.050 548 V CB -1.182 30.681 31.823 0.066 0.000 0.654 548 V HN 0.339 nan 8.190 nan 0.000 0.448 549 D N 0.279 120.648 120.400 -0.052 0.000 2.177 549 D HA -0.293 4.346 4.640 -0.002 0.000 0.189 549 D C 2.215 178.479 176.300 -0.060 0.000 1.002 549 D CA 2.312 56.261 54.000 -0.086 0.000 0.845 549 D CB -0.340 40.355 40.800 -0.175 0.000 0.960 549 D HN 0.465 nan 8.370 nan 0.000 0.447 550 K N -0.509 119.857 120.400 -0.056 0.000 2.144 550 K HA -0.213 4.106 4.320 -0.002 0.000 0.209 550 K C 2.219 178.804 176.600 -0.025 0.000 1.047 550 K CA 1.403 57.668 56.287 -0.036 0.000 0.927 550 K CB -0.205 32.277 32.500 -0.030 0.000 0.716 550 K HN 0.275 nan 8.250 nan 0.000 0.454 551 L N 0.129 121.338 121.223 -0.023 0.000 2.007 551 L HA -0.131 4.208 4.340 -0.002 0.000 0.205 551 L C 2.421 179.280 176.870 -0.018 0.000 1.073 551 L CA 1.049 55.876 54.840 -0.022 0.000 0.744 551 L CB -0.559 41.485 42.059 -0.026 0.000 0.898 551 L HN 0.109 nan 8.230 nan 0.000 0.435 552 V N -3.325 116.581 119.914 -0.015 0.000 2.667 552 V HA -0.075 4.044 4.120 -0.002 0.000 0.252 552 V C 1.991 178.086 176.094 0.001 0.000 1.065 552 V CA 1.315 63.612 62.300 -0.005 0.000 1.083 552 V CB -0.796 31.031 31.823 0.006 0.000 0.692 552 V HN 0.482 nan 8.190 nan 0.000 0.468 553 S N 0.348 116.046 115.700 -0.004 0.000 2.743 553 S HA 0.536 5.005 4.470 -0.002 0.000 0.230 553 S C 1.633 176.236 174.600 0.005 0.000 0.950 553 S CA 0.333 58.536 58.200 0.005 0.000 0.976 553 S CB 0.337 63.539 63.200 0.004 0.000 0.779 553 S HN 0.760 nan 8.310 nan 0.000 0.487 554 A N 2.416 125.236 122.820 0.000 0.000 1.832 554 A HA 0.298 4.617 4.320 -0.002 0.000 0.214 554 A C 2.125 179.710 177.584 0.003 0.000 1.200 554 A CA 1.188 53.224 52.037 -0.001 0.000 0.610 554 A CB -1.399 17.597 19.000 -0.006 0.000 0.842 554 A HN 0.636 nan 8.150 nan 0.000 0.444 555 G N -1.324 107.478 108.800 0.004 0.000 3.181 555 G HA2 0.274 4.233 3.960 -0.002 0.000 0.219 555 G HA3 0.274 4.233 3.960 -0.002 0.000 0.219 555 G C 0.998 175.904 174.900 0.009 0.000 1.182 555 G CA 0.894 45.998 45.100 0.005 0.000 0.791 555 G HN 0.508 nan 8.290 nan 0.000 0.537 556 I N -1.759 118.818 120.570 0.012 0.000 3.366 556 I HA 0.466 4.635 4.170 -0.002 0.000 0.267 556 I C 0.705 176.832 176.117 0.018 0.000 1.149 556 I CA -0.117 61.192 61.300 0.016 0.000 1.436 556 I CB 0.442 38.455 38.000 0.021 0.000 1.379 556 I HN -0.240 nan 8.210 nan 0.000 0.460 557 R N 1.980 122.492 120.500 0.020 0.000 2.598 557 R HA 0.556 4.894 4.340 -0.002 0.000 0.279 557 R C -0.636 175.674 176.300 0.016 0.000 0.984 557 R CA -0.525 55.588 56.100 0.022 0.000 0.999 557 R CB 1.546 31.866 30.300 0.033 0.000 1.114 557 R HN 0.227 nan 8.270 nan 0.000 0.493 558 K N 0.416 120.825 120.400 0.016 0.000 2.672 558 K HA 0.277 4.596 4.320 -0.002 0.000 0.295 558 K C -1.839 174.768 176.600 0.012 0.000 1.042 558 K CA -0.603 55.691 56.287 0.012 0.000 0.869 558 K CB 2.077 34.583 32.500 0.009 0.000 1.541 558 K HN 0.284 nan 8.250 nan 0.000 0.396 559 V N 2.943 122.862 119.914 0.009 0.000 2.555 559 V HA 0.521 4.640 4.120 -0.002 0.000 0.302 559 V C -0.634 175.464 176.094 0.006 0.000 1.038 559 V CA -0.752 61.553 62.300 0.008 0.000 0.887 559 V CB 1.464 33.292 31.823 0.008 0.000 0.991 559 V HN 0.683 nan 8.190 nan 0.000 0.434 560 L N 0.000 121.226 121.223 0.006 0.000 2.949 560 L HA 0.000 4.339 4.340 -0.002 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 0.004 0.000 0.961 560 L HN 0.000 nan 8.230 nan 0.000 0.502