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 1hpz_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKNKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL 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 LVSAGI 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 0.000 177.353 177.300 0.088 0.000 1.155 1 P CA 0.000 63.140 63.100 0.066 0.000 0.800 1 P CB 0.000 31.735 31.700 0.058 0.000 0.726 2 I N -1.172 119.448 120.570 0.083 0.000 3.004 2 I HA 0.612 4.782 4.170 0.000 0.000 0.287 2 I C 0.381 176.559 176.117 0.102 0.000 1.144 2 I CA -0.392 60.964 61.300 0.094 0.000 1.353 2 I CB 0.961 39.009 38.000 0.081 0.000 1.417 2 I HN 0.303 nan 8.210 nan 0.000 0.602 3 S N 2.474 118.243 115.700 0.115 0.000 2.509 3 S HA 0.521 4.991 4.470 0.000 0.000 0.297 3 S C -1.611 173.079 174.600 0.149 0.000 1.118 3 S CA -1.549 56.742 58.200 0.152 0.000 1.074 3 S CB 1.354 64.644 63.200 0.150 0.000 1.038 3 S HN 0.665 nan 8.310 nan 0.000 0.498 4 P HA 0.171 nan 4.420 nan 0.000 0.253 4 P C 0.299 177.721 177.300 0.205 0.000 1.260 4 P CA -0.187 63.014 63.100 0.168 0.000 0.800 4 P CB -0.188 31.598 31.700 0.143 0.000 1.162 5 I N 1.260 121.954 120.570 0.206 0.000 2.692 5 I HA -0.012 4.158 4.170 0.000 0.000 0.284 5 I C 0.005 176.161 176.117 0.066 0.000 1.159 5 I CA -0.598 60.770 61.300 0.113 0.000 1.423 5 I CB 0.205 38.195 38.000 -0.017 0.000 1.380 5 I HN -0.199 nan 8.210 nan 0.000 0.580 6 E N 4.633 124.860 120.200 0.045 0.000 2.383 6 E HA 0.086 4.436 4.350 0.000 0.000 0.257 6 E C 0.036 176.651 176.600 0.026 0.000 1.079 6 E CA 0.173 56.595 56.400 0.037 0.000 0.934 6 E CB -0.139 29.579 29.700 0.029 0.000 0.978 6 E HN 0.564 nan 8.360 nan 0.000 0.462 7 T N 2.248 116.824 114.554 0.038 0.000 2.901 7 T HA 0.225 4.575 4.350 0.000 0.000 0.301 7 T C 0.188 174.915 174.700 0.045 0.000 1.012 7 T CA -0.936 61.188 62.100 0.040 0.000 1.135 7 T CB 0.313 69.210 68.868 0.049 0.000 0.936 7 T HN 0.341 nan 8.240 nan 0.000 0.539 8 V N 4.723 124.669 119.914 0.053 0.000 2.775 8 V HA 0.564 4.684 4.120 0.000 0.000 0.299 8 V C -2.218 173.926 176.094 0.084 0.000 1.062 8 V CA -2.087 60.253 62.300 0.067 0.000 1.063 8 V CB 0.396 32.271 31.823 0.087 0.000 0.994 8 V HN 0.774 nan 8.190 nan 0.000 0.483 9 P HA 0.321 nan 4.420 nan 0.000 0.276 9 P C -0.764 176.578 177.300 0.069 0.000 1.243 9 P CA 0.005 63.151 63.100 0.078 0.000 0.768 9 P CB 1.290 33.027 31.700 0.062 0.000 0.856 10 V N 4.909 124.857 119.914 0.057 0.000 2.656 10 V HA 0.533 4.653 4.120 0.000 0.000 0.307 10 V C 0.414 176.573 176.094 0.108 0.000 1.051 10 V CA -0.525 61.738 62.300 -0.061 0.000 0.893 10 V CB 1.963 33.578 31.823 -0.347 0.000 0.999 10 V HN 0.639 nan 8.190 nan 0.000 0.426 11 K N 3.854 124.329 120.400 0.124 0.000 2.439 11 K HA 0.797 5.117 4.320 0.000 0.000 0.260 11 K C -1.437 175.331 176.600 0.280 0.000 1.032 11 K CA -1.027 55.458 56.287 0.330 0.000 0.882 11 K CB 2.101 34.707 32.500 0.177 0.000 1.420 11 K HN 0.397 nan 8.250 nan 0.000 0.455 12 L N 1.058 122.399 121.223 0.196 0.000 2.431 12 L HA 0.381 4.721 4.340 0.000 0.000 0.260 12 L C -0.015 176.871 176.870 0.027 0.000 1.098 12 L CA -1.141 53.746 54.840 0.078 0.000 0.800 12 L CB 0.936 42.963 42.059 -0.053 0.000 1.210 12 L HN 0.588 nan 8.230 nan 0.000 0.465 13 K N 1.875 122.278 120.400 0.005 0.000 2.451 13 K HA 0.107 4.427 4.320 0.000 0.000 0.280 13 K C -2.221 174.377 176.600 -0.004 0.000 1.020 13 K CA -1.352 54.929 56.287 -0.009 0.000 1.008 13 K CB -0.172 32.320 32.500 -0.012 0.000 0.917 13 K HN 0.296 nan 8.250 nan 0.000 0.478 14 P HA -0.208 nan 4.420 nan 0.000 0.251 14 P C 0.321 177.622 177.300 0.002 0.000 1.116 14 P CA 1.095 64.196 63.100 0.002 0.000 0.776 14 P CB -0.206 31.492 31.700 -0.002 0.000 0.701 15 G N 2.412 111.217 108.800 0.008 0.000 2.350 15 G HA2 -0.243 3.717 3.960 0.000 0.000 0.298 15 G HA3 -0.243 3.717 3.960 0.000 0.000 0.298 15 G C -0.235 174.664 174.900 -0.003 0.000 1.037 15 G CA 0.295 45.399 45.100 0.006 0.000 1.074 15 G HN 0.638 nan 8.290 nan 0.000 0.511 16 M N -0.231 119.365 119.600 -0.007 0.000 2.446 16 M HA 0.522 5.002 4.480 0.000 0.000 0.294 16 M C -1.166 175.109 176.300 -0.042 0.000 1.158 16 M CA -0.881 54.404 55.300 -0.025 0.000 0.899 16 M CB 1.873 34.459 32.600 -0.024 0.000 1.687 16 M HN 0.192 nan 8.290 nan 0.000 0.455 17 D N 1.628 121.989 120.400 -0.065 0.000 2.340 17 D HA 0.669 5.309 4.640 0.000 0.000 0.243 17 D C -0.088 176.130 176.300 -0.135 0.000 0.988 17 D CA 0.063 54.009 54.000 -0.091 0.000 0.959 17 D CB 1.836 42.559 40.800 -0.129 0.000 1.226 17 D HN 0.728 nan 8.370 nan 0.000 0.509 18 G N 0.787 109.539 108.800 -0.080 0.000 2.594 18 G HA2 0.352 4.313 3.960 0.000 0.000 0.243 18 G HA3 0.352 4.313 3.960 0.000 0.000 0.243 18 G C -2.342 172.547 174.900 -0.019 0.000 1.229 18 G CA -0.896 44.255 45.100 0.084 0.000 0.843 18 G HN 0.372 nan 8.290 nan 0.000 0.578 19 P HA 0.167 nan 4.420 nan 0.000 0.266 19 P C -0.655 176.746 177.300 0.169 0.000 1.195 19 P CA 0.286 63.457 63.100 0.118 0.000 0.768 19 P CB 0.522 32.327 31.700 0.176 0.000 0.838 20 K N 1.598 122.043 120.400 0.076 0.000 2.664 20 K HA 0.431 4.751 4.320 0.000 0.000 0.234 20 K C -1.430 175.216 176.600 0.078 0.000 0.980 20 K CA -0.599 55.755 56.287 0.110 0.000 0.996 20 K CB 1.449 33.963 32.500 0.023 0.000 1.190 20 K HN 0.057 nan 8.250 nan 0.000 0.479 21 V N 2.976 122.948 119.914 0.096 0.000 2.320 21 V HA 0.166 4.286 4.120 0.000 0.000 0.268 21 V C 0.114 176.242 176.094 0.057 0.000 1.021 21 V CA -0.851 61.484 62.300 0.058 0.000 0.813 21 V CB 0.993 32.841 31.823 0.042 0.000 1.054 21 V HN 0.596 nan 8.190 nan 0.000 0.444 22 K N 4.953 125.383 120.400 0.050 0.000 2.034 22 K HA 0.068 4.388 4.320 0.000 0.000 0.225 22 K C 0.863 177.480 176.600 0.028 0.000 1.190 22 K CA -0.067 56.248 56.287 0.045 0.000 1.152 22 K CB 0.144 32.667 32.500 0.038 0.000 1.300 22 K HN 0.854 nan 8.250 nan 0.000 0.268 23 Q N -0.387 119.428 119.800 0.026 0.000 2.333 23 Q HA -0.115 4.225 4.340 0.000 0.000 0.299 23 Q C -0.016 175.988 176.000 0.008 0.000 1.067 23 Q CA -0.083 55.721 55.803 0.002 0.000 0.943 23 Q CB 0.046 28.779 28.738 -0.010 0.000 1.233 23 Q HN 0.453 nan 8.270 nan 0.000 0.401 24 W N 3.088 124.385 121.300 -0.005 0.000 2.381 24 W HA 0.279 4.940 4.660 0.000 0.000 0.321 24 W C -1.779 174.749 176.519 0.016 0.000 1.407 24 W CA -1.909 55.439 57.345 0.005 0.000 1.274 24 W CB -0.972 28.488 29.460 -0.001 0.000 1.310 24 W HN 0.739 nan 8.180 nan 0.000 0.551 25 P HA 0.502 nan 4.420 nan 0.000 0.270 25 P C -0.275 177.049 177.300 0.042 0.000 1.227 25 P CA 0.430 63.553 63.100 0.037 0.000 0.788 25 P CB 0.855 32.576 31.700 0.034 0.000 0.926 26 L N 0.466 121.720 121.223 0.052 0.000 2.573 26 L HA 0.396 4.736 4.340 0.000 0.000 0.260 26 L C 0.964 177.863 176.870 0.049 0.000 0.997 26 L CA -0.282 54.591 54.840 0.055 0.000 0.890 26 L CB 0.378 42.484 42.059 0.078 0.000 1.179 26 L HN 0.616 nan 8.230 nan 0.000 0.439 27 T N -1.884 112.693 114.554 0.038 0.000 3.722 27 T HA 0.273 4.623 4.350 0.000 0.000 0.247 27 T C 0.355 175.073 174.700 0.030 0.000 1.004 27 T CA 0.488 62.607 62.100 0.032 0.000 0.947 27 T CB -0.880 68.003 68.868 0.025 0.000 1.114 27 T HN 0.803 nan 8.240 nan 0.000 0.633 28 E N 1.129 121.349 120.200 0.034 0.000 2.359 28 E HA 0.158 4.508 4.350 0.000 0.000 0.255 28 E C 1.392 178.006 176.600 0.024 0.000 1.191 28 E CA -0.664 55.752 56.400 0.028 0.000 0.952 28 E CB 0.547 30.265 29.700 0.030 0.000 1.152 28 E HN 0.448 nan 8.360 nan 0.000 0.496 29 E N 1.193 121.403 120.200 0.016 0.000 2.338 29 E HA -0.210 4.140 4.350 0.000 0.000 0.197 29 E C 0.994 177.602 176.600 0.014 0.000 1.007 29 E CA 1.015 57.422 56.400 0.012 0.000 0.849 29 E CB 0.028 29.731 29.700 0.005 0.000 0.774 29 E HN 0.244 nan 8.360 nan 0.000 0.506 30 K N 0.688 121.099 120.400 0.018 0.000 2.097 30 K HA -0.095 4.225 4.320 0.000 0.000 0.206 30 K C 2.149 178.772 176.600 0.037 0.000 1.049 30 K CA 0.749 57.048 56.287 0.021 0.000 0.933 30 K CB -0.495 32.023 32.500 0.030 0.000 0.717 30 K HN 0.199 nan 8.250 nan 0.000 0.442 31 I N 1.746 122.343 120.570 0.045 0.000 2.423 31 I HA -0.244 3.926 4.170 0.000 0.000 0.254 31 I C 2.180 178.327 176.117 0.050 0.000 1.151 31 I CA 1.535 62.868 61.300 0.056 0.000 1.421 31 I CB -0.039 37.992 38.000 0.053 0.000 1.079 31 I HN 0.068 nan 8.210 nan 0.000 0.431 32 K N -0.287 120.134 120.400 0.035 0.000 2.262 32 K HA 0.113 4.434 4.320 0.000 0.000 0.200 32 K C 2.085 178.698 176.600 0.021 0.000 1.049 32 K CA 0.761 57.066 56.287 0.029 0.000 0.979 32 K CB -0.046 32.467 32.500 0.021 0.000 0.773 32 K HN 0.303 nan 8.250 nan 0.000 0.474 33 A N 1.072 123.902 122.820 0.015 0.000 2.070 33 A HA -0.113 4.207 4.320 0.000 0.000 0.220 33 A C 1.881 179.467 177.584 0.003 0.000 1.159 33 A CA 1.131 53.170 52.037 0.003 0.000 0.656 33 A CB -0.415 18.582 19.000 -0.005 0.000 0.800 33 A HN 0.252 nan 8.150 nan 0.000 0.453 34 L N -0.421 120.815 121.223 0.021 0.000 2.034 34 L HA -0.114 4.226 4.340 0.000 0.000 0.203 34 L C 2.696 179.570 176.870 0.005 0.000 1.074 34 L CA 1.321 56.175 54.840 0.023 0.000 0.748 34 L CB -0.767 41.332 42.059 0.067 0.000 0.905 34 L HN 0.380 nan 8.230 nan 0.000 0.439 35 V N -2.416 117.517 119.914 0.032 0.000 2.453 35 V HA -0.255 3.865 4.120 0.000 0.000 0.252 35 V C 2.246 178.343 176.094 0.005 0.000 1.068 35 V CA 1.697 64.018 62.300 0.036 0.000 1.070 35 V CB -0.727 31.134 31.823 0.063 0.000 0.664 35 V HN 0.455 nan 8.190 nan 0.000 0.461 36 E N 0.738 120.937 120.200 -0.002 0.000 2.118 36 E HA -0.160 4.190 4.350 0.000 0.000 0.195 36 E C 2.174 178.755 176.600 -0.031 0.000 0.992 36 E CA 2.224 58.617 56.400 -0.012 0.000 0.804 36 E CB -0.218 29.474 29.700 -0.013 0.000 0.741 36 E HN 0.757 nan 8.360 nan 0.000 0.458 37 I N -0.047 120.495 120.570 -0.047 0.000 2.385 37 I HA -0.169 4.001 4.170 0.000 0.000 0.244 37 I C 2.597 178.647 176.117 -0.113 0.000 1.089 37 I CA 0.312 61.568 61.300 -0.073 0.000 1.410 37 I CB -0.410 37.547 38.000 -0.073 0.000 1.117 37 I HN 0.064 nan 8.210 nan 0.000 0.429 38 C N 0.758 119.957 119.300 -0.168 0.000 2.413 38 C HA -0.150 4.310 4.460 0.000 0.000 0.276 38 C C 2.375 177.221 174.990 -0.240 0.000 1.236 38 C CA 1.316 60.112 59.018 -0.369 0.000 1.735 38 C CB -1.196 26.121 27.740 -0.704 0.000 2.031 38 C HN 0.462 nan 8.230 nan 0.000 0.474 39 T N 0.130 114.638 114.554 -0.076 0.000 3.565 39 T HA 0.025 4.375 4.350 0.000 0.000 0.248 39 T C 1.035 175.735 174.700 -0.000 0.000 1.033 39 T CA 0.709 62.824 62.100 0.025 0.000 0.952 39 T CB -0.344 68.563 68.868 0.065 0.000 1.072 39 T HN 0.534 nan 8.240 nan 0.000 0.609 40 E N -0.520 119.660 120.200 -0.032 0.000 2.642 40 E HA 0.259 4.609 4.350 0.000 0.000 0.206 40 E C 1.271 177.849 176.600 -0.037 0.000 0.939 40 E CA 0.097 56.481 56.400 -0.026 0.000 1.372 40 E CB 0.290 29.972 29.700 -0.031 0.000 1.334 40 E HN 0.424 nan 8.360 nan 0.000 0.709 41 M N 0.371 119.932 119.600 -0.064 0.000 2.429 41 M HA -0.008 4.472 4.480 0.000 0.000 0.265 41 M C 1.995 178.277 176.300 -0.031 0.000 1.120 41 M CA 1.126 56.388 55.300 -0.063 0.000 1.173 41 M CB 0.062 32.592 32.600 -0.117 0.000 1.343 41 M HN 0.015 nan 8.290 nan 0.000 0.464 42 E N 0.599 120.782 120.200 -0.029 0.000 2.153 42 E HA -0.189 4.161 4.350 0.000 0.000 0.194 42 E C 1.719 178.342 176.600 0.037 0.000 0.988 42 E CA 1.097 57.520 56.400 0.038 0.000 0.811 42 E CB -0.260 29.524 29.700 0.140 0.000 0.746 42 E HN 0.382 nan 8.360 nan 0.000 0.466 43 K N 0.766 121.180 120.400 0.024 0.000 2.026 43 K HA -0.123 4.197 4.320 0.000 0.000 0.208 43 K C 1.947 178.559 176.600 0.019 0.000 1.048 43 K CA 1.652 57.951 56.287 0.020 0.000 0.929 43 K CB -0.031 32.477 32.500 0.012 0.000 0.713 43 K HN 0.233 nan 8.250 nan 0.000 0.439 44 E N -0.731 119.478 120.200 0.016 0.000 2.516 44 E HA -0.050 4.300 4.350 0.000 0.000 0.199 44 E C 0.909 177.534 176.600 0.041 0.000 1.069 44 E CA 0.383 56.798 56.400 0.025 0.000 0.876 44 E CB 0.208 29.920 29.700 0.020 0.000 0.843 44 E HN 0.560 nan 8.360 nan 0.000 0.530 45 G N 1.535 110.359 108.800 0.039 0.000 2.225 45 G HA2 -0.345 3.616 3.960 0.000 0.000 0.254 45 G HA3 -0.345 3.616 3.960 0.000 0.000 0.254 45 G C 1.114 176.051 174.900 0.062 0.000 0.988 45 G CA 0.597 45.726 45.100 0.049 0.000 0.625 45 G HN 0.113 nan 8.290 nan 0.000 0.527 46 K N 0.429 120.873 120.400 0.073 0.000 2.059 46 K HA -0.056 4.265 4.320 0.000 0.000 0.212 46 K C 1.839 178.469 176.600 0.049 0.000 1.050 46 K CA 1.984 58.337 56.287 0.110 0.000 0.927 46 K CB -0.491 32.108 32.500 0.165 0.000 0.714 46 K HN 0.934 nan 8.250 nan 0.000 0.447 47 I N -3.754 116.810 120.570 -0.010 0.000 3.436 47 I HA 0.462 4.632 4.170 0.000 0.000 0.300 47 I C -0.662 175.493 176.117 0.062 0.000 1.131 47 I CA -1.013 60.272 61.300 -0.024 0.000 1.001 47 I CB 2.403 40.330 38.000 -0.122 0.000 1.305 47 I HN -0.278 nan 8.210 nan 0.000 0.494 48 S N 0.541 116.305 115.700 0.108 0.000 2.542 48 S HA 0.298 4.768 4.470 0.000 0.000 0.276 48 S C -1.181 173.436 174.600 0.029 0.000 1.148 48 S CA -0.845 57.409 58.200 0.091 0.000 0.886 48 S CB 1.830 65.048 63.200 0.030 0.000 1.109 48 S HN 0.638 nan 8.310 nan 0.000 0.458 49 K N 2.046 122.392 120.400 -0.090 0.000 2.339 49 K HA 0.406 4.727 4.320 0.000 0.000 0.286 49 K C -0.887 175.589 176.600 -0.206 0.000 1.050 49 K CA -0.263 55.825 56.287 -0.331 0.000 0.956 49 K CB 0.386 32.624 32.500 -0.436 0.000 0.990 49 K HN 0.516 nan 8.250 nan 0.000 0.475 50 I N 2.866 123.306 120.570 -0.217 0.000 2.607 50 I HA 0.333 4.503 4.170 0.000 0.000 0.305 50 I C 0.290 176.317 176.117 -0.150 0.000 0.995 50 I CA -0.215 60.992 61.300 -0.155 0.000 1.148 50 I CB 1.580 39.495 38.000 -0.141 0.000 1.323 50 I HN 0.751 nan 8.210 nan 0.000 0.461 51 G N 5.314 114.045 108.800 -0.116 0.000 2.690 51 G HA2 0.215 4.175 3.960 0.000 0.000 0.239 51 G HA3 0.215 4.175 3.960 0.000 0.000 0.239 51 G C -1.995 172.846 174.900 -0.098 0.000 1.233 51 G CA -0.635 44.406 45.100 -0.099 0.000 0.847 51 G HN 0.646 nan 8.290 nan 0.000 0.588 52 P HA 0.081 nan 4.420 nan 0.000 0.271 52 P C 0.355 177.623 177.300 -0.054 0.000 1.535 52 P CA 0.139 63.199 63.100 -0.067 0.000 0.820 52 P CB 0.391 32.058 31.700 -0.054 0.000 1.606 53 E N 1.786 121.947 120.200 -0.065 0.000 4.428 53 E HA -0.084 4.267 4.350 0.000 0.000 0.575 53 E C 1.647 178.219 176.600 -0.046 0.000 0.701 53 E CA 0.920 57.287 56.400 -0.055 0.000 3.828 53 E CB -0.301 29.358 29.700 -0.069 0.000 2.242 53 E HN 0.243 nan 8.360 nan 0.000 0.355 54 N N 0.118 118.784 118.700 -0.056 0.000 2.416 54 N HA 0.044 4.784 4.740 0.000 0.000 0.177 54 N C -2.054 173.390 175.510 -0.110 0.000 1.036 54 N CA -0.144 52.892 53.050 -0.023 0.000 0.901 54 N CB -1.349 37.146 38.487 0.013 0.000 0.976 54 N HN 0.118 nan 8.380 nan 0.000 0.444 55 P HA -0.157 nan 4.420 nan 0.000 0.255 55 P C -0.948 176.199 177.300 -0.255 0.000 1.141 55 P CA 0.668 63.514 63.100 -0.424 0.000 0.767 55 P CB -0.259 31.287 31.700 -0.256 0.000 0.726 56 Y N 0.901 121.225 120.300 0.039 0.000 2.335 56 Y HA 0.351 4.901 4.550 0.000 0.000 0.323 56 Y C 1.265 177.225 175.900 0.100 0.000 1.224 56 Y CA -1.131 57.008 58.100 0.065 0.000 1.241 56 Y CB 0.132 38.638 38.460 0.078 0.000 1.235 56 Y HN 0.309 nan 8.280 nan 0.000 0.492 57 N N 0.156 119.005 118.700 0.248 0.000 2.322 57 N HA 0.419 5.160 4.740 0.000 0.000 0.270 57 N C -1.075 174.574 175.510 0.232 0.000 1.286 57 N CA 0.397 53.574 53.050 0.212 0.000 0.948 57 N CB 0.810 39.391 38.487 0.156 0.000 1.164 57 N HN 0.829 nan 8.380 nan 0.000 0.551 58 T N 1.233 115.911 114.554 0.207 0.000 3.159 58 T HA 0.271 4.622 4.350 0.000 0.000 0.343 58 T C -2.859 171.871 174.700 0.050 0.000 1.364 58 T CA -0.768 61.417 62.100 0.141 0.000 1.102 58 T CB 2.016 70.999 68.868 0.190 0.000 1.263 58 T HN 0.415 nan 8.240 nan 0.000 0.477 59 P HA 0.203 nan 4.420 nan 0.000 0.264 59 P C -0.811 176.403 177.300 -0.144 0.000 1.183 59 P CA -0.102 62.941 63.100 -0.095 0.000 0.763 59 P CB 0.513 32.124 31.700 -0.148 0.000 0.807 60 V N 4.095 123.955 119.914 -0.089 0.000 2.864 60 V HA 0.531 4.651 4.120 0.000 0.000 0.314 60 V C -0.407 175.717 176.094 0.051 0.000 1.073 60 V CA -0.452 61.820 62.300 -0.046 0.000 0.956 60 V CB 2.021 33.881 31.823 0.061 0.000 1.023 60 V HN 0.406 nan 8.190 nan 0.000 0.435 61 F N 1.986 121.895 119.950 -0.069 0.000 2.585 61 F HA 0.680 5.207 4.527 0.000 0.000 0.319 61 F C 0.397 176.177 175.800 -0.034 0.000 1.165 61 F CA -1.276 56.698 58.000 -0.044 0.000 0.949 61 F CB 2.045 41.013 39.000 -0.052 0.000 1.218 61 F HN 0.543 nan 8.300 nan 0.000 0.453 62 A N 4.907 127.813 122.820 0.143 0.000 2.415 62 A HA 0.534 4.854 4.320 0.000 0.000 0.248 62 A C 0.964 178.471 177.584 -0.129 0.000 1.299 62 A CA 0.462 52.500 52.037 0.002 0.000 0.899 62 A CB -1.418 17.603 19.000 0.035 0.000 0.997 62 A HN 0.708 nan 8.150 nan 0.000 0.506 63 I N -0.982 119.386 120.570 -0.337 0.000 3.045 63 I HA 0.530 4.700 4.170 0.000 0.000 0.288 63 I C 0.545 176.530 176.117 -0.219 0.000 1.238 63 I CA 0.390 61.449 61.300 -0.401 0.000 1.396 63 I CB -0.669 36.886 38.000 -0.742 0.000 1.355 63 I HN 0.725 nan 8.210 nan 0.000 0.601 64 K N 4.277 124.573 120.400 -0.173 0.000 2.435 64 K HA 0.688 5.009 4.320 0.000 0.000 0.251 64 K C 0.091 176.633 176.600 -0.097 0.000 0.954 64 K CA -0.724 55.496 56.287 -0.110 0.000 0.820 64 K CB 0.858 33.309 32.500 -0.081 0.000 1.292 64 K HN 0.959 nan 8.250 nan 0.000 0.436 65 K N 1.111 121.469 120.400 -0.071 0.000 2.234 65 K HA 0.395 4.715 4.320 0.000 0.000 0.251 65 K C 0.756 177.329 176.600 -0.046 0.000 1.011 65 K CA 0.358 56.613 56.287 -0.054 0.000 0.889 65 K CB 0.170 32.647 32.500 -0.037 0.000 1.011 65 K HN 0.740 nan 8.250 nan 0.000 0.505 66 K N 1.595 121.973 120.400 -0.036 0.000 2.361 66 K HA 0.153 4.473 4.320 0.000 0.000 0.283 66 K C 0.651 177.237 176.600 -0.023 0.000 1.078 66 K CA 1.092 57.362 56.287 -0.029 0.000 1.041 66 K CB -1.801 30.686 32.500 -0.021 0.000 0.932 66 K HN 0.783 nan 8.250 nan 0.000 0.462 67 D N -0.409 119.976 120.400 -0.025 0.000 3.046 67 D HA -0.081 4.559 4.640 0.000 0.000 0.210 67 D C 0.712 177.000 176.300 -0.020 0.000 1.124 67 D CA 2.001 55.989 54.000 -0.020 0.000 0.986 67 D CB -2.168 38.624 40.800 -0.014 0.000 1.118 67 D HN 2.132 nan 8.370 nan 0.000 0.416 68 S N -0.075 115.610 115.700 -0.025 0.000 2.571 68 S HA 0.446 4.916 4.470 0.000 0.000 0.297 68 S C 1.828 176.413 174.600 -0.024 0.000 1.234 68 S CA 1.104 59.289 58.200 -0.025 0.000 1.120 68 S CB -0.185 62.996 63.200 -0.031 0.000 0.923 68 S HN 0.784 nan 8.310 nan 0.000 0.504 69 T N 2.988 117.531 114.554 -0.019 0.000 2.759 69 T HA -0.058 4.292 4.350 0.000 0.000 0.269 69 T C 0.699 175.386 174.700 -0.022 0.000 1.042 69 T CA 1.086 63.175 62.100 -0.018 0.000 1.140 69 T CB -0.059 68.801 68.868 -0.014 0.000 0.864 69 T HN 0.570 nan 8.240 nan 0.000 0.455 70 K N 1.374 121.759 120.400 -0.025 0.000 2.231 70 K HA 0.185 4.505 4.320 0.000 0.000 0.275 70 K C -0.142 176.436 176.600 -0.037 0.000 1.105 70 K CA -0.306 55.962 56.287 -0.031 0.000 0.931 70 K CB -0.461 32.019 32.500 -0.032 0.000 1.296 70 K HN 0.561 nan 8.250 nan 0.000 0.446 71 W N 2.692 123.970 121.300 -0.037 0.000 1.872 71 W HA 0.248 4.908 4.660 0.000 0.000 0.503 71 W C 0.802 177.292 176.519 -0.048 0.000 0.794 71 W CA -0.665 56.654 57.345 -0.043 0.000 1.972 71 W CB -1.294 28.143 29.460 -0.038 0.000 1.730 71 W HN 0.635 nan 8.180 nan 0.000 0.253 72 R N 2.915 123.383 120.500 -0.053 0.000 2.410 72 R HA 0.619 4.959 4.340 0.000 0.000 0.288 72 R C 0.396 176.664 176.300 -0.054 0.000 1.051 72 R CA -0.047 56.018 56.100 -0.057 0.000 1.021 72 R CB 0.321 30.585 30.300 -0.060 0.000 1.032 72 R HN 0.910 nan 8.270 nan 0.000 0.481 73 K N 0.161 120.535 120.400 -0.043 0.000 2.148 73 K HA 0.804 5.124 4.320 0.000 0.000 0.239 73 K C -0.865 175.733 176.600 -0.004 0.000 1.018 73 K CA -0.641 55.631 56.287 -0.025 0.000 0.923 73 K CB 1.309 33.803 32.500 -0.010 0.000 1.117 73 K HN 0.379 nan 8.250 nan 0.000 0.477 74 L N 0.750 121.984 121.223 0.018 0.000 2.641 74 L HA 0.346 4.687 4.340 0.000 0.000 0.261 74 L C -1.843 175.034 176.870 0.011 0.000 0.926 74 L CA -0.438 54.422 54.840 0.032 0.000 0.917 74 L CB 2.303 44.382 42.059 0.033 0.000 1.361 74 L HN 0.614 nan 8.230 nan 0.000 0.417 75 V N 3.329 123.187 119.914 -0.094 0.000 2.483 75 V HA 0.502 4.622 4.120 0.000 0.000 0.295 75 V C -0.518 175.313 176.094 -0.438 0.000 1.035 75 V CA -0.650 61.462 62.300 -0.312 0.000 0.896 75 V CB 1.774 33.263 31.823 -0.557 0.000 0.986 75 V HN 0.674 nan 8.190 nan 0.000 0.447 76 D N 3.345 123.508 120.400 -0.395 0.000 2.349 76 D HA 0.343 4.983 4.640 0.000 0.000 0.232 76 D C -0.648 175.451 176.300 -0.334 0.000 1.071 76 D CA -0.353 53.486 54.000 -0.269 0.000 0.832 76 D CB 1.240 41.978 40.800 -0.102 0.000 1.086 76 D HN 0.400 nan 8.370 nan 0.000 0.504 77 F N 3.822 123.795 119.950 0.038 0.000 2.894 77 F HA 0.199 4.726 4.527 0.000 0.000 0.310 77 F C 2.068 177.917 175.800 0.082 0.000 1.204 77 F CA -0.574 57.479 58.000 0.088 0.000 1.290 77 F CB 0.086 39.195 39.000 0.182 0.000 1.317 77 F HN 0.302 nan 8.300 nan 0.000 0.545 78 R N -0.638 119.945 120.500 0.137 0.000 2.081 78 R HA -0.184 4.156 4.340 0.000 0.000 0.235 78 R C 1.560 177.923 176.300 0.105 0.000 1.131 78 R CA 1.672 57.829 56.100 0.095 0.000 0.960 78 R CB -0.321 30.000 30.300 0.036 0.000 0.856 78 R HN 0.257 nan 8.270 nan 0.000 0.436 79 E N 0.910 121.179 120.200 0.114 0.000 2.170 79 E HA -0.054 4.296 4.350 0.000 0.000 0.191 79 E C 1.787 178.474 176.600 0.144 0.000 0.981 79 E CA 0.311 56.773 56.400 0.102 0.000 0.830 79 E CB -0.072 29.677 29.700 0.080 0.000 0.775 79 E HN 0.247 nan 8.360 nan 0.000 0.470 80 L N 1.342 122.706 121.223 0.235 0.000 1.994 80 L HA -0.148 4.192 4.340 0.000 0.000 0.208 80 L C 1.395 178.424 176.870 0.265 0.000 1.071 80 L CA 2.028 57.043 54.840 0.293 0.000 0.745 80 L CB -0.879 41.455 42.059 0.458 0.000 0.892 80 L HN 0.197 nan 8.230 nan 0.000 0.431 81 N N -0.880 117.963 118.700 0.238 0.000 2.417 81 N HA -0.212 4.528 4.740 0.000 0.000 0.187 81 N C 1.552 177.104 175.510 0.070 0.000 1.027 81 N CA 0.885 53.998 53.050 0.104 0.000 0.891 81 N CB -0.078 38.431 38.487 0.037 0.000 0.956 81 N HN 0.477 nan 8.380 nan 0.000 0.442 82 K N 0.789 121.238 120.400 0.082 0.000 2.062 82 K HA -0.023 4.297 4.320 0.000 0.000 0.205 82 K C 1.915 178.541 176.600 0.043 0.000 1.051 82 K CA 0.857 57.173 56.287 0.048 0.000 0.941 82 K CB 0.084 32.609 32.500 0.042 0.000 0.719 82 K HN 0.046 nan 8.250 nan 0.000 0.440 83 R N 0.650 121.188 120.500 0.064 0.000 2.100 83 R HA -0.020 4.320 4.340 0.000 0.000 0.220 83 R C 0.928 177.268 176.300 0.066 0.000 1.091 83 R CA 0.869 56.992 56.100 0.038 0.000 0.986 83 R CB -0.391 29.908 30.300 -0.000 0.000 0.888 83 R HN 0.246 nan 8.270 nan 0.000 0.444 84 T N 0.460 115.108 114.554 0.156 0.000 2.930 84 T HA 0.035 4.385 4.350 0.000 0.000 0.306 84 T C 0.424 175.142 174.700 0.030 0.000 1.045 84 T CA -0.832 61.399 62.100 0.218 0.000 1.134 84 T CB 0.757 69.864 68.868 0.399 0.000 0.961 84 T HN 0.312 nan 8.240 nan 0.000 0.545 85 Q N 2.126 121.883 119.800 -0.072 0.000 2.861 85 Q HA 0.088 4.428 4.340 0.000 0.000 0.240 85 Q C -0.791 175.012 176.000 -0.327 0.000 1.162 85 Q CA -0.212 55.458 55.803 -0.222 0.000 1.078 85 Q CB 0.173 28.714 28.738 -0.328 0.000 1.349 85 Q HN 0.642 nan 8.270 nan 0.000 0.595 86 D N -0.193 120.024 120.400 -0.305 0.000 2.163 86 D HA 0.382 5.022 4.640 0.000 0.000 0.248 86 D C -0.769 175.343 176.300 -0.314 0.000 1.035 86 D CA -0.230 53.652 54.000 -0.198 0.000 0.872 86 D CB 0.743 41.500 40.800 -0.071 0.000 1.183 86 D HN 0.313 nan 8.370 nan 0.000 0.445 87 F N -0.198 119.727 119.950 -0.043 0.000 2.561 87 F HA 0.369 4.896 4.527 0.000 0.000 0.384 87 F C 0.584 176.465 175.800 0.135 0.000 1.131 87 F CA -1.063 56.946 58.000 0.016 0.000 1.133 87 F CB 0.693 39.660 39.000 -0.054 0.000 1.506 87 F HN 0.242 nan 8.300 nan 0.000 0.499 88 W N 1.906 123.310 121.300 0.174 0.000 2.272 88 W HA 0.161 4.821 4.660 0.000 0.000 0.318 88 W C -0.165 176.382 176.519 0.046 0.000 1.255 88 W CA -0.807 56.581 57.345 0.071 0.000 1.200 88 W CB 0.789 30.278 29.460 0.049 0.000 1.170 88 W HN 0.346 nan 8.180 nan 0.000 0.549 89 E N 4.445 124.140 120.200 -0.842 0.000 2.558 89 E HA -0.094 4.256 4.350 0.000 0.000 0.235 89 E C 1.337 177.587 176.600 -0.583 0.000 1.217 89 E CA 0.276 56.256 56.400 -0.699 0.000 0.955 89 E CB 0.242 29.467 29.700 -0.792 0.000 1.027 89 E HN 0.426 nan 8.360 nan 0.000 0.491 90 V N 2.959 122.699 119.914 -0.290 0.000 2.220 90 V HA -0.285 3.835 4.120 0.000 0.000 0.250 90 V C 1.356 177.367 176.094 -0.140 0.000 1.053 90 V CA 1.760 63.957 62.300 -0.171 0.000 1.019 90 V CB -0.258 31.491 31.823 -0.123 0.000 0.646 90 V HN 0.536 nan 8.190 nan 0.000 0.455 91 Q N -0.109 119.631 119.800 -0.101 0.000 2.815 91 Q HA 0.331 4.671 4.340 0.000 0.000 0.329 91 Q C 0.777 176.757 176.000 -0.034 0.000 1.037 91 Q CA -0.321 55.483 55.803 0.001 0.000 1.002 91 Q CB 1.008 29.820 28.738 0.122 0.000 1.274 91 Q HN 0.450 nan 8.270 nan 0.000 0.452 92 L N 0.426 121.569 121.223 -0.133 0.000 1.976 92 L HA 0.021 4.361 4.340 0.000 0.000 0.209 92 L C 0.961 177.804 176.870 -0.046 0.000 1.071 92 L CA 2.094 56.849 54.840 -0.142 0.000 0.746 92 L CB -0.597 41.307 42.059 -0.257 0.000 0.890 92 L HN 0.430 nan 8.230 nan 0.000 0.432 93 G N -1.270 107.521 108.800 -0.015 0.000 2.531 93 G HA2 0.459 4.419 3.960 0.000 0.000 0.313 93 G HA3 0.459 4.419 3.960 0.000 0.000 0.313 93 G C -1.079 173.866 174.900 0.075 0.000 1.238 93 G CA -0.308 44.804 45.100 0.021 0.000 0.994 93 G HN 0.198 nan 8.290 nan 0.000 0.493 94 I N 0.550 121.159 120.570 0.064 0.000 2.569 94 I HA 0.424 4.594 4.170 0.000 0.000 0.290 94 I C -2.423 173.716 176.117 0.036 0.000 1.088 94 I CA -2.254 59.105 61.300 0.098 0.000 1.047 94 I CB 2.296 40.339 38.000 0.071 0.000 1.237 94 I HN 0.236 nan 8.210 nan 0.000 0.421 95 P HA 0.282 nan 4.420 nan 0.000 0.282 95 P C -0.841 176.324 177.300 -0.224 0.000 1.274 95 P CA 0.110 63.118 63.100 -0.153 0.000 0.770 95 P CB 0.175 31.664 31.700 -0.352 0.000 0.867 96 H N 5.246 124.103 119.070 -0.355 0.000 2.668 96 H HA 0.134 4.690 4.556 0.000 0.000 0.303 96 H C -1.605 173.361 175.328 -0.604 0.000 1.074 96 H CA -1.937 53.821 56.048 -0.484 0.000 1.406 96 H CB 1.227 30.735 29.762 -0.423 0.000 1.442 96 H HN 0.217 nan 8.280 nan 0.000 0.482 97 P HA -0.206 nan 4.420 nan 0.000 0.218 97 P C 1.155 178.101 177.300 -0.589 0.000 1.152 97 P CA 2.073 64.644 63.100 -0.881 0.000 0.857 97 P CB 0.072 31.032 31.700 -1.234 0.000 0.787 98 A N -0.667 121.865 122.820 -0.480 0.000 2.131 98 A HA -0.024 4.296 4.320 0.000 0.000 0.220 98 A C 1.890 179.683 177.584 0.348 0.000 1.158 98 A CA 1.684 53.756 52.037 0.058 0.000 0.665 98 A CB -1.339 17.843 19.000 0.304 0.000 0.795 98 A HN 0.325 nan 8.150 nan 0.000 0.460 99 G N -0.527 108.292 108.800 0.031 0.000 4.291 99 G HA2 0.507 4.467 3.960 0.000 0.000 0.304 99 G HA3 0.507 4.467 3.960 0.000 0.000 0.304 99 G C -0.192 174.736 174.900 0.048 0.000 1.264 99 G CA -0.315 44.816 45.100 0.052 0.000 1.039 99 G HN 0.265 nan 8.290 nan 0.000 0.578 100 L N -0.488 120.767 121.223 0.054 0.000 2.303 100 L HA 0.573 4.913 4.340 0.000 0.000 0.266 100 L C -0.193 176.623 176.870 -0.090 0.000 1.011 100 L CA -1.127 53.620 54.840 -0.154 0.000 0.818 100 L CB 2.442 44.202 42.059 -0.497 0.000 1.326 100 L HN -0.030 nan 8.230 nan 0.000 0.435 101 K N 1.413 121.729 120.400 -0.140 0.000 2.213 101 K HA 0.254 4.575 4.320 0.000 0.000 0.270 101 K C -0.773 175.743 176.600 -0.141 0.000 1.002 101 K CA -0.745 55.507 56.287 -0.059 0.000 0.868 101 K CB 1.242 33.734 32.500 -0.013 0.000 1.093 101 K HN 0.382 nan 8.250 nan 0.000 0.454 102 K N 2.676 123.088 120.400 0.019 0.000 2.430 102 K HA 0.006 4.326 4.320 0.000 0.000 0.280 102 K C -0.561 176.076 176.600 0.061 0.000 1.063 102 K CA 0.424 56.790 56.287 0.131 0.000 1.071 102 K CB 0.058 32.727 32.500 0.282 0.000 0.899 102 K HN 0.472 nan 8.250 nan 0.000 0.473 103 N N 3.018 121.746 118.700 0.048 0.000 2.361 103 N HA 0.080 4.820 4.740 0.000 0.000 0.302 103 N C 0.269 175.808 175.510 0.048 0.000 1.074 103 N CA -0.730 52.344 53.050 0.039 0.000 0.850 103 N CB 1.669 40.172 38.487 0.026 0.000 1.228 103 N HN 0.471 nan 8.380 nan 0.000 0.491 104 K N 0.483 120.893 120.400 0.016 0.000 1.985 104 K HA -0.055 4.265 4.320 0.000 0.000 0.210 104 K C 0.784 177.340 176.600 -0.072 0.000 1.047 104 K CA 1.023 57.304 56.287 -0.010 0.000 0.932 104 K CB -0.082 32.407 32.500 -0.018 0.000 0.716 104 K HN 0.297 nan 8.250 nan 0.000 0.439 105 S N 0.303 115.877 115.700 -0.211 0.000 2.513 105 S HA 0.494 4.964 4.470 0.000 0.000 0.299 105 S C -1.034 173.321 174.600 -0.408 0.000 1.087 105 S CA -0.835 57.102 58.200 -0.439 0.000 1.012 105 S CB 1.409 64.083 63.200 -0.877 0.000 1.044 105 S HN -0.025 nan 8.310 nan 0.000 0.485 106 V N 2.342 122.187 119.914 -0.115 0.000 3.049 106 V HA 0.824 4.944 4.120 0.000 0.000 0.309 106 V C -0.343 175.882 176.094 0.219 0.000 1.148 106 V CA -0.685 61.692 62.300 0.129 0.000 0.990 106 V CB 2.199 34.122 31.823 0.168 0.000 1.039 106 V HN 0.910 nan 8.190 nan 0.000 0.430 107 T N 1.594 116.262 114.554 0.190 0.000 2.982 107 T HA 0.666 5.016 4.350 0.000 0.000 0.321 107 T C -1.865 172.789 174.700 -0.075 0.000 1.229 107 T CA -0.284 61.905 62.100 0.148 0.000 1.044 107 T CB 1.708 70.703 68.868 0.210 0.000 1.184 107 T HN 0.490 nan 8.240 nan 0.000 0.477 108 V N 5.108 124.920 119.914 -0.170 0.000 2.417 108 V HA 0.627 4.747 4.120 0.000 0.000 0.291 108 V C -0.656 175.354 176.094 -0.139 0.000 1.024 108 V CA -0.762 61.302 62.300 -0.394 0.000 0.861 108 V CB 1.309 32.617 31.823 -0.858 0.000 0.985 108 V HN 0.766 nan 8.190 nan 0.000 0.436 109 L N 3.580 124.746 121.223 -0.096 0.000 2.325 109 L HA 0.501 4.841 4.340 0.000 0.000 0.278 109 L C -0.089 176.791 176.870 0.017 0.000 1.023 109 L CA -0.183 54.646 54.840 -0.017 0.000 0.811 109 L CB 1.439 43.492 42.059 -0.009 0.000 1.249 109 L HN 0.696 nan 8.230 nan 0.000 0.431 110 D N 1.477 121.900 120.400 0.038 0.000 2.339 110 D HA 0.332 4.972 4.640 0.000 0.000 0.241 110 D C -0.379 175.964 176.300 0.072 0.000 1.183 110 D CA -0.386 53.654 54.000 0.066 0.000 0.859 110 D CB 0.972 41.810 40.800 0.064 0.000 1.067 110 D HN 0.264 nan 8.370 nan 0.000 0.484 111 V N 3.836 123.806 119.914 0.094 0.000 2.370 111 V HA 0.409 4.529 4.120 0.000 0.000 0.279 111 V C 1.637 177.784 176.094 0.088 0.000 1.280 111 V CA -0.240 62.117 62.300 0.095 0.000 1.392 111 V CB 0.086 31.995 31.823 0.144 0.000 1.464 111 V HN 0.661 nan 8.190 nan 0.000 0.525 112 G N 1.391 110.253 108.800 0.103 0.000 2.666 112 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 112 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 112 G C 0.747 175.776 174.900 0.215 0.000 1.294 112 G CA 0.829 46.009 45.100 0.134 0.000 0.811 112 G HN 0.559 nan 8.290 nan 0.000 0.594 113 D N 1.382 121.898 120.400 0.192 0.000 2.396 113 D HA 0.302 4.942 4.640 0.000 0.000 0.255 113 D C 2.134 178.609 176.300 0.292 0.000 1.224 113 D CA 0.545 54.747 54.000 0.337 0.000 0.894 113 D CB -0.034 40.868 40.800 0.170 0.000 0.939 113 D HN 0.256 nan 8.370 nan 0.000 0.506 114 A N -0.205 122.686 122.820 0.119 0.000 1.908 114 A HA -0.247 4.073 4.320 0.000 0.000 0.218 114 A C 1.606 179.075 177.584 -0.192 0.000 1.181 114 A CA 1.162 53.157 52.037 -0.071 0.000 0.627 114 A CB -0.795 17.971 19.000 -0.391 0.000 0.818 114 A HN 0.316 nan 8.150 nan 0.000 0.445 115 Y N -1.689 118.438 120.300 -0.288 0.000 2.352 115 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 115 Y C 1.632 177.359 175.900 -0.288 0.000 1.136 115 Y CA 0.839 58.730 58.100 -0.348 0.000 1.227 115 Y CB -0.548 37.603 38.460 -0.514 0.000 0.991 115 Y HN 0.323 nan 8.280 nan 0.000 0.545 116 F N -1.413 118.632 119.950 0.159 0.000 2.804 116 F HA 0.019 4.546 4.527 0.000 0.000 0.303 116 F C 1.817 177.685 175.800 0.113 0.000 1.154 116 F CA 0.464 58.553 58.000 0.148 0.000 1.401 116 F CB -0.003 39.074 39.000 0.129 0.000 1.106 116 F HN -0.099 nan 8.300 nan 0.000 0.568 117 S N -1.406 114.413 115.700 0.199 0.000 2.564 117 S HA 0.141 4.612 4.470 0.000 0.000 0.231 117 S C 0.622 175.295 174.600 0.122 0.000 1.067 117 S CA -0.162 58.132 58.200 0.158 0.000 0.908 117 S CB 0.292 63.580 63.200 0.147 0.000 0.809 117 S HN -0.138 nan 8.310 nan 0.000 0.491 118 V N 6.028 126.006 119.914 0.107 0.000 2.529 118 V HA 0.157 4.277 4.120 0.000 0.000 0.292 118 V C -1.957 174.178 176.094 0.069 0.000 1.028 118 V CA -1.439 60.912 62.300 0.085 0.000 1.074 118 V CB 0.132 32.013 31.823 0.098 0.000 0.958 118 V HN 0.252 nan 8.190 nan 0.000 0.481 119 P HA 0.224 nan 4.420 nan 0.000 0.273 119 P C -0.803 176.521 177.300 0.039 0.000 1.250 119 P CA -0.409 62.726 63.100 0.059 0.000 0.793 119 P CB 1.168 32.906 31.700 0.063 0.000 1.011 120 L N 0.452 121.695 121.223 0.033 0.000 2.354 120 L HA 0.474 4.814 4.340 0.000 0.000 0.269 120 L C -0.463 176.433 176.870 0.044 0.000 1.005 120 L CA -0.783 54.062 54.840 0.008 0.000 0.819 120 L CB 1.251 43.287 42.059 -0.038 0.000 1.311 120 L HN 0.189 nan 8.230 nan 0.000 0.423 121 D N 2.157 122.593 120.400 0.059 0.000 2.586 121 D HA -0.057 4.583 4.640 0.000 0.000 0.234 121 D C 0.968 177.335 176.300 0.111 0.000 1.132 121 D CA 0.698 54.757 54.000 0.097 0.000 0.860 121 D CB 0.795 41.674 40.800 0.132 0.000 1.159 121 D HN 0.539 nan 8.370 nan 0.000 0.490 122 E N 2.294 122.542 120.200 0.080 0.000 2.267 122 E HA -0.183 4.167 4.350 0.000 0.000 0.197 122 E C 0.454 177.085 176.600 0.051 0.000 0.998 122 E CA 0.924 57.357 56.400 0.056 0.000 0.830 122 E CB 0.236 29.960 29.700 0.040 0.000 0.751 122 E HN 0.588 nan 8.360 nan 0.000 0.491 123 D N -1.439 119.018 120.400 0.096 0.000 2.349 123 D HA 0.003 4.643 4.640 0.000 0.000 0.214 123 D C 0.870 177.245 176.300 0.125 0.000 1.063 123 D CA 0.023 54.072 54.000 0.082 0.000 0.847 123 D CB 0.133 41.001 40.800 0.114 0.000 0.933 123 D HN 0.123 nan 8.370 nan 0.000 0.513 124 F N 1.138 121.103 119.950 0.025 0.000 2.727 124 F HA 0.108 4.635 4.527 0.000 0.000 0.302 124 F C 1.958 177.749 175.800 -0.015 0.000 1.107 124 F CA -0.172 57.906 58.000 0.130 0.000 1.277 124 F CB 0.438 39.561 39.000 0.206 0.000 1.079 124 F HN -0.276 nan 8.300 nan 0.000 0.594 125 R N 1.591 122.131 120.500 0.066 0.000 2.112 125 R HA -0.248 4.092 4.340 0.000 0.000 0.242 125 R C 2.045 178.270 176.300 -0.125 0.000 1.137 125 R CA 2.094 58.195 56.100 0.002 0.000 0.944 125 R CB -1.478 28.823 30.300 0.001 0.000 0.857 125 R HN 0.424 nan 8.270 nan 0.000 0.435 126 K N -0.072 120.139 120.400 -0.316 0.000 2.228 126 K HA -0.197 4.123 4.320 0.000 0.000 0.205 126 K C 1.857 178.170 176.600 -0.479 0.000 1.045 126 K CA 1.898 57.919 56.287 -0.444 0.000 0.931 126 K CB -0.569 31.577 32.500 -0.589 0.000 0.727 126 K HN 0.226 nan 8.250 nan 0.000 0.458 127 Y N 2.467 122.606 120.300 -0.269 0.000 2.439 127 Y HA -0.078 4.473 4.550 0.000 0.000 0.292 127 Y C 2.529 178.426 175.900 -0.004 0.000 1.130 127 Y CA 1.264 59.239 58.100 -0.210 0.000 1.254 127 Y CB -0.721 37.489 38.460 -0.418 0.000 1.000 127 Y HN 0.305 nan 8.280 nan 0.000 0.554 128 T N -1.836 112.815 114.554 0.160 0.000 3.252 128 T HA 0.383 4.733 4.350 0.000 0.000 0.250 128 T C 0.869 175.868 174.700 0.498 0.000 1.123 128 T CA 0.071 62.375 62.100 0.340 0.000 1.006 128 T CB -0.810 68.241 68.868 0.306 0.000 0.992 128 T HN 0.230 nan 8.240 nan 0.000 0.547 129 A N 1.845 124.828 122.820 0.271 0.000 2.540 129 A HA 0.510 4.830 4.320 0.000 0.000 0.239 129 A C -0.030 177.789 177.584 0.393 0.000 1.061 129 A CA -0.361 51.801 52.037 0.208 0.000 0.758 129 A CB -0.631 18.367 19.000 -0.003 0.000 0.991 129 A HN 0.788 nan 8.150 nan 0.000 0.502 130 F N -0.092 119.944 119.950 0.143 0.000 2.631 130 F HA 0.810 5.337 4.527 0.000 0.000 0.308 130 F C -0.170 175.705 175.800 0.124 0.000 1.097 130 F CA -0.419 57.662 58.000 0.136 0.000 0.952 130 F CB 1.331 40.427 39.000 0.159 0.000 1.307 130 F HN 0.662 nan 8.300 nan 0.000 0.450 131 T N -0.001 114.685 114.554 0.221 0.000 2.901 131 T HA 0.855 5.205 4.350 0.000 0.000 0.293 131 T C -0.915 173.884 174.700 0.165 0.000 1.084 131 T CA -0.793 61.368 62.100 0.102 0.000 1.008 131 T CB 1.980 70.875 68.868 0.045 0.000 1.170 131 T HN 1.222 nan 8.240 nan 0.000 0.509 132 I N -1.375 119.269 120.570 0.123 0.000 2.576 132 I HA 0.494 4.664 4.170 0.000 0.000 0.279 132 I C -3.388 172.777 176.117 0.079 0.000 1.114 132 I CA -2.529 58.847 61.300 0.126 0.000 1.076 132 I CB 1.836 39.942 38.000 0.176 0.000 1.212 132 I HN 0.296 nan 8.210 nan 0.000 0.472 133 P HA 0.410 nan 4.420 nan 0.000 0.280 133 P C 0.483 177.808 177.300 0.042 0.000 1.244 133 P CA 0.221 63.345 63.100 0.040 0.000 0.784 133 P CB 1.531 33.252 31.700 0.034 0.000 0.913 134 S N 2.389 118.109 115.700 0.033 0.000 2.074 134 S HA 0.297 4.767 4.470 0.000 0.000 0.169 134 S C 1.775 176.392 174.600 0.028 0.000 1.394 134 S CA 0.867 59.087 58.200 0.032 0.000 1.971 134 S CB -1.293 61.923 63.200 0.026 0.000 0.449 134 S HN 0.282 nan 8.310 nan 0.000 0.364 135 I N 0.483 121.066 120.570 0.022 0.000 2.209 135 I HA 0.175 4.345 4.170 0.000 0.000 0.220 135 I C 2.347 178.474 176.117 0.017 0.000 1.056 135 I CA 2.226 63.538 61.300 0.019 0.000 1.354 135 I CB -2.098 35.911 38.000 0.015 0.000 1.145 135 I HN 0.893 nan 8.210 nan 0.000 0.396 136 N N 1.144 119.853 118.700 0.013 0.000 2.617 136 N HA -0.044 4.696 4.740 0.000 0.000 0.198 136 N C 0.990 176.507 175.510 0.012 0.000 1.317 136 N CA 0.953 54.010 53.050 0.012 0.000 0.892 136 N CB -0.932 37.560 38.487 0.009 0.000 1.041 136 N HN 0.980 nan 8.380 nan 0.000 0.450 137 N N -0.318 118.390 118.700 0.015 0.000 2.721 137 N HA -0.166 4.574 4.740 0.000 0.000 0.249 137 N C 0.067 175.583 175.510 0.010 0.000 1.072 137 N CA 1.066 54.125 53.050 0.015 0.000 0.710 137 N CB -1.141 37.355 38.487 0.015 0.000 0.993 137 N HN 0.776 nan 8.380 nan 0.000 0.547 138 E N -1.520 118.684 120.200 0.008 0.000 2.472 138 E HA 0.110 4.460 4.350 0.000 0.000 0.196 138 E C 0.935 177.535 176.600 0.000 0.000 1.033 138 E CA 1.130 57.532 56.400 0.004 0.000 0.886 138 E CB 0.315 30.016 29.700 0.003 0.000 0.944 138 E HN 0.667 nan 8.360 nan 0.000 0.492 139 T N 1.812 116.367 114.554 0.002 0.000 3.305 139 T HA 0.392 4.742 4.350 0.000 0.000 0.348 139 T C -2.298 172.400 174.700 -0.003 0.000 1.394 139 T CA -1.469 60.629 62.100 -0.004 0.000 1.549 139 T CB 0.672 69.537 68.868 -0.004 0.000 0.962 139 T HN -0.292 nan 8.240 nan 0.000 0.609 140 P HA 0.172 nan 4.420 nan 0.000 0.249 140 P C 1.473 178.758 177.300 -0.026 0.000 1.229 140 P CA 0.162 63.260 63.100 -0.003 0.000 0.788 140 P CB 0.331 32.032 31.700 0.002 0.000 1.072 141 G N 0.490 109.265 108.800 -0.041 0.000 3.352 141 G HA2 0.027 3.987 3.960 0.000 0.000 0.236 141 G HA3 0.027 3.987 3.960 0.000 0.000 0.236 141 G C 0.416 175.245 174.900 -0.119 0.000 1.324 141 G CA -0.081 44.974 45.100 -0.075 0.000 1.404 141 G HN 0.293 nan 8.290 nan 0.000 0.542 142 I N 1.048 121.553 120.570 -0.108 0.000 3.207 142 I HA 0.254 4.424 4.170 0.000 0.000 0.343 142 I C 1.162 177.131 176.117 -0.246 0.000 1.378 142 I CA -0.672 60.532 61.300 -0.160 0.000 1.004 142 I CB 0.031 38.028 38.000 -0.006 0.000 1.836 142 I HN 0.136 nan 8.210 nan 0.000 0.513 143 R N 1.433 121.731 120.500 -0.337 0.000 2.308 143 R HA 0.621 4.961 4.340 0.000 0.000 0.305 143 R C -1.420 174.500 176.300 -0.634 0.000 1.053 143 R CA 0.118 55.998 56.100 -0.367 0.000 0.957 143 R CB 0.193 30.353 30.300 -0.233 0.000 1.022 143 R HN 0.271 nan 8.270 nan 0.000 0.461 144 Y N -0.064 119.798 120.300 -0.729 0.000 2.833 144 Y HA 0.671 5.221 4.550 0.000 0.000 0.323 144 Y C 0.601 176.117 175.900 -0.640 0.000 1.220 144 Y CA -0.369 57.279 58.100 -0.752 0.000 1.174 144 Y CB 2.082 39.977 38.460 -0.941 0.000 1.404 144 Y HN 0.708 nan 8.280 nan 0.000 0.607 145 Q N 0.046 119.797 119.800 -0.082 0.000 2.518 145 Q HA 0.227 4.568 4.340 0.000 0.000 0.254 145 Q C -2.226 173.915 176.000 0.235 0.000 0.962 145 Q CA -0.534 55.367 55.803 0.163 0.000 0.982 145 Q CB 1.000 29.760 28.738 0.036 0.000 1.516 145 Q HN 0.674 nan 8.270 nan 0.000 0.426 146 Y N 2.410 122.877 120.300 0.278 0.000 2.480 146 Y HA 0.080 4.631 4.550 0.000 0.000 0.338 146 Y C 0.964 176.905 175.900 0.067 0.000 1.220 146 Y CA 1.323 59.525 58.100 0.169 0.000 1.430 146 Y CB 0.801 39.310 38.460 0.082 0.000 1.311 146 Y HN 0.715 nan 8.280 nan 0.000 0.575 147 N N -0.061 118.758 118.700 0.198 0.000 2.382 147 N HA 0.102 4.843 4.740 0.000 0.000 0.200 147 N C -0.350 175.224 175.510 0.107 0.000 1.122 147 N CA 0.166 53.288 53.050 0.119 0.000 0.870 147 N CB 0.617 39.157 38.487 0.089 0.000 1.176 147 N HN 0.363 nan 8.380 nan 0.000 0.474 148 V N -0.994 119.009 119.914 0.147 0.000 3.488 148 V HA 0.460 4.580 4.120 0.000 0.000 0.291 148 V C 0.142 176.236 176.094 0.000 0.000 1.163 148 V CA -1.135 61.218 62.300 0.087 0.000 0.971 148 V CB 0.437 32.328 31.823 0.113 0.000 1.245 148 V HN -0.063 nan 8.190 nan 0.000 0.456 149 L N 2.028 123.207 121.223 -0.073 0.000 2.369 149 L HA 0.390 4.730 4.340 0.000 0.000 0.279 149 L C -2.336 174.309 176.870 -0.376 0.000 1.108 149 L CA -1.356 53.392 54.840 -0.152 0.000 0.852 149 L CB 0.584 42.656 42.059 0.021 0.000 1.169 149 L HN 0.466 nan 8.230 nan 0.000 0.452 150 P HA 0.018 nan 4.420 nan 0.000 0.271 150 P C -0.682 176.364 177.300 -0.423 0.000 1.216 150 P CA -0.303 62.309 63.100 -0.813 0.000 0.771 150 P CB 0.532 31.434 31.700 -1.330 0.000 0.864 151 Q N 2.037 121.681 119.800 -0.262 0.000 2.289 151 Q HA 0.291 4.632 4.340 0.000 0.000 0.273 151 Q C 1.072 177.091 176.000 0.032 0.000 1.029 151 Q CA 0.896 56.623 55.803 -0.126 0.000 0.896 151 Q CB -0.355 28.480 28.738 0.161 0.000 1.182 151 Q HN 0.838 nan 8.270 nan 0.000 0.385 152 G N 3.449 112.210 108.800 -0.064 0.000 2.179 152 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 152 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 152 G C -0.415 174.563 174.900 0.129 0.000 0.977 152 G CA 0.182 45.303 45.100 0.036 0.000 0.641 152 G HN 0.728 nan 8.290 nan 0.000 0.533 153 W N 1.120 122.319 121.300 -0.168 0.000 2.129 153 W HA 0.615 5.275 4.660 0.000 0.000 0.349 153 W C 1.446 177.848 176.519 -0.195 0.000 1.279 153 W CA -0.138 57.043 57.345 -0.274 0.000 1.306 153 W CB 0.679 29.773 29.460 -0.610 0.000 1.140 153 W HN 0.027 nan 8.180 nan 0.000 0.613 154 K N 1.436 121.113 120.400 -1.204 0.000 2.009 154 K HA -0.120 4.200 4.320 0.000 0.000 0.210 154 K C 1.912 177.794 176.600 -1.197 0.000 1.049 154 K CA 2.118 57.810 56.287 -0.992 0.000 0.929 154 K CB -0.796 31.271 32.500 -0.722 0.000 0.714 154 K HN 0.745 nan 8.250 nan 0.000 0.440 155 G N -0.413 107.041 108.800 -2.244 0.000 2.464 155 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 155 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 155 G C 1.347 175.743 174.900 -0.841 0.000 1.138 155 G CA 0.548 44.427 45.100 -2.035 0.000 0.793 155 G HN 0.290 nan 8.290 nan 0.000 0.539 156 S N 1.811 117.333 115.700 -0.298 0.000 2.393 156 S HA -0.171 4.299 4.470 0.000 0.000 0.234 156 S C 0.072 174.752 174.600 0.134 0.000 1.064 156 S CA 2.016 60.281 58.200 0.107 0.000 1.088 156 S CB -0.856 62.414 63.200 0.117 0.000 0.939 156 S HN 0.375 nan 8.310 nan 0.000 0.448 157 P HA 0.074 nan 4.420 nan 0.000 0.213 157 P C 1.646 178.952 177.300 0.010 0.000 1.169 157 P CA 1.404 64.557 63.100 0.089 0.000 0.885 157 P CB -0.190 31.477 31.700 -0.056 0.000 0.779 158 A N -0.545 122.179 122.820 -0.161 0.000 1.865 158 A HA -0.208 4.112 4.320 0.000 0.000 0.217 158 A C 2.230 179.760 177.584 -0.089 0.000 1.191 158 A CA 1.729 53.690 52.037 -0.127 0.000 0.623 158 A CB -1.793 17.106 19.000 -0.169 0.000 0.826 158 A HN 0.062 nan 8.150 nan 0.000 0.444 159 I N -1.828 118.650 120.570 -0.154 0.000 2.058 159 I HA -0.275 3.895 4.170 0.000 0.000 0.235 159 I C 2.310 178.408 176.117 -0.032 0.000 1.053 159 I CA 2.046 63.309 61.300 -0.062 0.000 1.313 159 I CB -0.541 37.443 38.000 -0.027 0.000 1.039 159 I HN 0.476 nan 8.210 nan 0.000 0.396 160 F N 1.575 121.439 119.950 -0.145 0.000 2.032 160 F HA -0.403 4.124 4.527 0.000 0.000 0.297 160 F C 2.722 178.394 175.800 -0.213 0.000 1.125 160 F CA 2.442 60.305 58.000 -0.228 0.000 1.202 160 F CB -0.789 37.961 39.000 -0.416 0.000 0.958 160 F HN 0.139 nan 8.300 nan 0.000 0.491 161 Q N 0.777 120.396 119.800 -0.301 0.000 2.047 161 Q HA -0.293 4.047 4.340 0.000 0.000 0.211 161 Q C 2.501 178.300 176.000 -0.335 0.000 1.005 161 Q CA 2.619 58.202 55.803 -0.367 0.000 0.866 161 Q CB -1.267 27.398 28.738 -0.123 0.000 0.938 161 Q HN 0.591 nan 8.270 nan 0.000 0.414 162 S N -0.384 115.205 115.700 -0.186 0.000 2.369 162 S HA -0.191 4.279 4.470 0.000 0.000 0.225 162 S C 2.140 176.613 174.600 -0.213 0.000 1.043 162 S CA 2.279 60.396 58.200 -0.139 0.000 1.074 162 S CB -0.431 62.734 63.200 -0.058 0.000 0.962 162 S HN 0.554 nan 8.310 nan 0.000 0.433 163 S N 1.364 116.920 115.700 -0.240 0.000 2.368 163 S HA -0.213 4.257 4.470 0.000 0.000 0.226 163 S C 1.872 176.238 174.600 -0.389 0.000 1.044 163 S CA 1.921 59.956 58.200 -0.274 0.000 1.062 163 S CB -0.645 62.417 63.200 -0.230 0.000 0.931 163 S HN 0.601 nan 8.310 nan 0.000 0.440 164 M N 2.075 121.343 119.600 -0.554 0.000 2.065 164 M HA -0.117 4.363 4.480 0.000 0.000 0.259 164 M C 2.053 178.122 176.300 -0.386 0.000 1.069 164 M CA 1.835 56.792 55.300 -0.571 0.000 1.110 164 M CB -1.658 30.436 32.600 -0.842 0.000 1.328 164 M HN 0.227 nan 8.290 nan 0.000 0.405 165 T N 0.667 115.030 114.554 -0.318 0.000 2.699 165 T HA -0.202 4.148 4.350 0.000 0.000 0.268 165 T C 1.847 176.437 174.700 -0.182 0.000 1.036 165 T CA 1.831 63.808 62.100 -0.206 0.000 1.147 165 T CB -0.238 68.539 68.868 -0.151 0.000 0.862 165 T HN 0.458 nan 8.240 nan 0.000 0.446 166 K N 0.161 120.430 120.400 -0.218 0.000 2.217 166 K HA 0.144 4.464 4.320 0.000 0.000 0.202 166 K C 2.083 178.504 176.600 -0.300 0.000 1.051 166 K CA 0.716 56.876 56.287 -0.213 0.000 0.952 166 K CB -0.105 32.269 32.500 -0.209 0.000 0.736 166 K HN 0.378 nan 8.250 nan 0.000 0.453 167 I N 0.856 121.177 120.570 -0.415 0.000 2.761 167 I HA -0.183 3.987 4.170 0.000 0.000 0.261 167 I C 1.712 177.679 176.117 -0.251 0.000 1.198 167 I CA 0.875 61.809 61.300 -0.610 0.000 1.482 167 I CB 0.047 37.599 38.000 -0.747 0.000 1.100 167 I HN 0.109 nan 8.210 nan 0.000 0.445 168 L N -0.235 120.914 121.223 -0.122 0.000 2.416 168 L HA -0.026 4.314 4.340 0.000 0.000 0.216 168 L C 2.305 179.248 176.870 0.122 0.000 1.098 168 L CA 0.214 55.093 54.840 0.065 0.000 0.840 168 L CB -0.443 41.616 42.059 -0.001 0.000 0.981 168 L HN 0.100 nan 8.230 nan 0.000 0.462 169 E N 1.709 121.923 120.200 0.024 0.000 2.082 169 E HA -0.240 4.110 4.350 0.000 0.000 0.215 169 E C -0.599 176.040 176.600 0.065 0.000 1.048 169 E CA 2.480 58.895 56.400 0.025 0.000 0.869 169 E CB -1.096 28.593 29.700 -0.018 0.000 0.773 169 E HN 0.273 nan 8.360 nan 0.000 0.466 170 P HA -0.126 nan 4.420 nan 0.000 0.221 170 P C 1.437 178.767 177.300 0.051 0.000 1.150 170 P CA 1.092 64.251 63.100 0.097 0.000 0.800 170 P CB -0.207 31.603 31.700 0.182 0.000 0.787 171 F N 3.062 122.977 119.950 -0.058 0.000 2.128 171 F HA -0.092 4.435 4.527 0.000 0.000 0.295 171 F C 1.781 177.538 175.800 -0.071 0.000 1.100 171 F CA 1.401 59.305 58.000 -0.160 0.000 1.260 171 F CB -0.430 38.491 39.000 -0.132 0.000 1.009 171 F HN -0.156 nan 8.300 nan 0.000 0.476 172 K N -0.012 120.425 120.400 0.062 0.000 2.611 172 K HA -0.035 4.285 4.320 0.000 0.000 0.193 172 K C 1.500 178.049 176.600 -0.085 0.000 1.026 172 K CA 0.531 56.802 56.287 -0.027 0.000 1.063 172 K CB -0.060 32.479 32.500 0.064 0.000 0.839 172 K HN 0.293 nan 8.250 nan 0.000 0.505 173 K N 1.534 121.866 120.400 -0.113 0.000 2.225 173 K HA -0.044 4.276 4.320 0.000 0.000 0.204 173 K C 1.878 178.395 176.600 -0.139 0.000 1.047 173 K CA 0.362 56.593 56.287 -0.092 0.000 0.970 173 K CB 0.295 32.765 32.500 -0.050 0.000 0.939 173 K HN 0.272 nan 8.250 nan 0.000 0.472 174 Q N 1.008 120.687 119.800 -0.201 0.000 2.437 174 Q HA -0.074 4.267 4.340 0.000 0.000 0.210 174 Q C -0.408 175.440 176.000 -0.253 0.000 0.972 174 Q CA 0.869 56.546 55.803 -0.210 0.000 0.903 174 Q CB -0.262 28.342 28.738 -0.223 0.000 0.967 174 Q HN 0.342 nan 8.270 nan 0.000 0.486 175 N N -0.338 118.165 118.700 -0.328 0.000 2.824 175 N HA 0.280 5.020 4.740 0.000 0.000 0.224 175 N C -3.250 172.124 175.510 -0.226 0.000 1.418 175 N CA -1.076 51.803 53.050 -0.284 0.000 0.743 175 N CB 1.370 39.636 38.487 -0.367 0.000 1.395 175 N HN -0.144 nan 8.380 nan 0.000 0.548 176 P HA 0.226 nan 4.420 nan 0.000 0.312 176 P C 0.045 177.321 177.300 -0.039 0.000 1.307 176 P CA 0.188 63.246 63.100 -0.071 0.000 0.738 176 P CB 0.450 32.120 31.700 -0.051 0.000 1.422 177 D N -3.073 117.320 120.400 -0.013 0.000 3.028 177 D HA -0.180 4.460 4.640 0.000 0.000 0.211 177 D C -0.127 176.187 176.300 0.023 0.000 1.136 177 D CA 1.124 55.127 54.000 0.004 0.000 0.987 177 D CB -1.836 38.963 40.800 -0.001 0.000 1.128 177 D HN 0.273 nan 8.370 nan 0.000 0.406 178 I N 1.369 121.957 120.570 0.030 0.000 2.297 178 I HA 0.134 4.305 4.170 0.000 0.000 0.291 178 I C 0.544 176.710 176.117 0.082 0.000 1.033 178 I CA -0.783 60.558 61.300 0.068 0.000 1.253 178 I CB 1.362 39.414 38.000 0.088 0.000 1.396 178 I HN -0.302 nan 8.210 nan 0.000 0.476 179 V N 8.084 128.045 119.914 0.078 0.000 2.479 179 V HA 0.189 4.309 4.120 0.000 0.000 0.281 179 V C 0.247 176.395 176.094 0.089 0.000 1.031 179 V CA 0.188 62.529 62.300 0.068 0.000 1.038 179 V CB 0.106 31.953 31.823 0.041 0.000 0.981 179 V HN 0.473 nan 8.190 nan 0.000 0.478 180 I N 6.149 126.773 120.570 0.089 0.000 2.468 180 I HA 0.395 4.565 4.170 0.000 0.000 0.285 180 I C -1.097 175.078 176.117 0.096 0.000 1.039 180 I CA -0.601 60.753 61.300 0.090 0.000 1.074 180 I CB 1.589 39.632 38.000 0.073 0.000 1.228 180 I HN 0.631 nan 8.210 nan 0.000 0.436 181 Y N 6.759 127.048 120.300 -0.019 0.000 2.350 181 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 181 Y C -0.647 175.241 175.900 -0.019 0.000 0.961 181 Y CA -0.428 57.635 58.100 -0.062 0.000 1.100 181 Y CB 1.459 39.815 38.460 -0.173 0.000 1.179 181 Y HN 0.548 nan 8.280 nan 0.000 0.454 182 Q N 5.925 125.230 119.800 -0.825 0.000 2.274 182 Q HA 0.303 4.643 4.340 0.000 0.000 0.260 182 Q C -2.282 173.302 176.000 -0.694 0.000 0.974 182 Q CA -0.823 54.657 55.803 -0.538 0.000 0.876 182 Q CB 1.786 30.336 28.738 -0.314 0.000 1.297 182 Q HN 0.891 nan 8.270 nan 0.000 0.446 183 Y N 6.408 126.526 120.300 -0.304 0.000 2.301 183 Y HA 0.191 4.741 4.550 0.000 0.000 0.325 183 Y C 0.285 176.282 175.900 0.162 0.000 1.103 183 Y CA -0.321 57.759 58.100 -0.033 0.000 1.182 183 Y CB 0.598 39.184 38.460 0.210 0.000 1.139 183 Y HN 0.938 nan 8.280 nan 0.000 0.443 184 M N 1.604 121.087 119.600 -0.195 0.000 7.319 184 M HA -0.403 4.078 4.480 0.000 0.000 0.282 184 M C -0.204 176.195 176.300 0.165 0.000 0.480 184 M CA 2.441 57.722 55.300 -0.032 0.000 1.311 184 M CB -1.290 31.230 32.600 -0.133 0.000 0.421 184 M HN 0.679 nan 8.290 nan 0.000 0.421 185 D N 1.330 121.847 120.400 0.195 0.000 2.559 185 D HA 0.320 4.960 4.640 0.000 0.000 0.234 185 D C -0.847 175.587 176.300 0.224 0.000 1.226 185 D CA 0.021 54.139 54.000 0.196 0.000 0.830 185 D CB 0.418 41.328 40.800 0.184 0.000 1.028 185 D HN 0.238 nan 8.370 nan 0.000 0.492 186 D N 0.500 121.068 120.400 0.280 0.000 2.527 186 D HA 0.430 5.070 4.640 0.000 0.000 0.233 186 D C -0.663 175.806 176.300 0.281 0.000 1.063 186 D CA -0.495 53.709 54.000 0.341 0.000 0.880 186 D CB 2.301 43.488 40.800 0.645 0.000 1.457 186 D HN -0.060 nan 8.370 nan 0.000 0.475 187 L N 2.509 123.859 121.223 0.212 0.000 2.492 187 L HA 0.224 4.564 4.340 0.000 0.000 0.258 187 L C -1.315 175.608 176.870 0.087 0.000 1.028 187 L CA -0.672 54.251 54.840 0.139 0.000 0.900 187 L CB 0.835 42.914 42.059 0.034 0.000 1.191 187 L HN 0.273 nan 8.230 nan 0.000 0.459 188 Y N 3.019 123.292 120.300 -0.047 0.000 2.600 188 Y HA 0.280 4.830 4.550 0.000 0.000 0.351 188 Y C 0.294 176.176 175.900 -0.030 0.000 1.042 188 Y CA -0.708 57.336 58.100 -0.095 0.000 1.333 188 Y CB 0.473 38.833 38.460 -0.167 0.000 1.172 188 Y HN 0.083 nan 8.280 nan 0.000 0.517 189 V N 2.808 122.751 119.914 0.050 0.000 2.407 189 V HA 0.816 4.936 4.120 0.000 0.000 0.278 189 V C 0.552 176.733 176.094 0.145 0.000 1.037 189 V CA -0.712 61.641 62.300 0.087 0.000 0.900 189 V CB 1.294 33.150 31.823 0.054 0.000 0.983 189 V HN 0.832 nan 8.190 nan 0.000 0.459 190 G N 2.287 111.184 108.800 0.162 0.000 2.687 190 G HA2 0.618 4.578 3.960 0.000 0.000 0.301 190 G HA3 0.618 4.578 3.960 0.000 0.000 0.301 190 G C -1.110 173.921 174.900 0.219 0.000 1.416 190 G CA -0.409 44.813 45.100 0.203 0.000 1.005 190 G HN 0.727 nan 8.290 nan 0.000 0.509 191 S N 0.253 116.144 115.700 0.319 0.000 2.588 191 S HA 0.498 4.969 4.470 0.000 0.000 0.275 191 S C -1.420 173.277 174.600 0.162 0.000 1.130 191 S CA -0.681 57.668 58.200 0.249 0.000 0.855 191 S CB 1.864 65.252 63.200 0.314 0.000 1.116 191 S HN 0.380 nan 8.310 nan 0.000 0.472 192 D N 2.881 123.346 120.400 0.108 0.000 2.896 192 D HA 0.382 5.022 4.640 0.000 0.000 0.240 192 D C -0.663 175.680 176.300 0.073 0.000 1.193 192 D CA 0.314 54.351 54.000 0.062 0.000 0.983 192 D CB -0.270 40.554 40.800 0.041 0.000 1.074 192 D HN 0.336 nan 8.370 nan 0.000 0.496 193 L N 0.333 121.619 121.223 0.106 0.000 2.371 193 L HA 0.349 4.689 4.340 0.000 0.000 0.262 193 L C 0.378 177.295 176.870 0.080 0.000 1.006 193 L CA -1.177 53.731 54.840 0.113 0.000 0.818 193 L CB 2.242 44.408 42.059 0.177 0.000 1.354 193 L HN -0.171 nan 8.230 nan 0.000 0.415 194 E N 1.549 121.787 120.200 0.062 0.000 2.414 194 E HA 0.008 4.358 4.350 0.000 0.000 0.263 194 E C 1.136 177.774 176.600 0.064 0.000 1.000 194 E CA -0.230 56.193 56.400 0.039 0.000 0.914 194 E CB 0.492 30.211 29.700 0.032 0.000 0.948 194 E HN 0.320 nan 8.360 nan 0.000 0.444 195 I N 2.032 122.615 120.570 0.023 0.000 2.178 195 I HA -0.374 3.796 4.170 0.000 0.000 0.243 195 I C 1.882 178.049 176.117 0.083 0.000 1.019 195 I CA 2.363 63.681 61.300 0.030 0.000 1.294 195 I CB -2.082 35.914 38.000 -0.007 0.000 0.996 195 I HN 0.726 nan 8.210 nan 0.000 0.415 196 G N -0.266 108.570 108.800 0.060 0.000 2.464 196 G HA2 -0.287 3.673 3.960 0.000 0.000 0.214 196 G HA3 -0.287 3.673 3.960 0.000 0.000 0.214 196 G C 1.574 176.520 174.900 0.077 0.000 1.218 196 G CA 0.860 45.997 45.100 0.061 0.000 0.794 196 G HN 0.541 nan 8.290 nan 0.000 0.542 197 Q N -0.669 119.177 119.800 0.076 0.000 2.197 197 Q HA -0.222 4.118 4.340 0.000 0.000 0.207 197 Q C 2.202 178.264 176.000 0.103 0.000 0.984 197 Q CA 1.483 57.331 55.803 0.074 0.000 0.869 197 Q CB -0.285 28.492 28.738 0.065 0.000 0.906 197 Q HN 0.747 nan 8.270 nan 0.000 0.426 198 H N -0.090 118.999 119.070 0.032 0.000 2.307 198 H HA -0.071 4.485 4.556 0.000 0.000 0.303 198 H C 2.011 177.370 175.328 0.052 0.000 1.073 198 H CA 1.598 57.671 56.048 0.042 0.000 1.338 198 H CB 0.187 29.970 29.762 0.036 0.000 1.389 198 H HN 0.109 nan 8.280 nan 0.000 0.503 199 R N 0.302 120.886 120.500 0.139 0.000 2.249 199 R HA -0.087 4.253 4.340 0.000 0.000 0.230 199 R C 2.184 178.505 176.300 0.035 0.000 1.121 199 R CA 1.475 57.623 56.100 0.080 0.000 0.997 199 R CB -0.045 30.317 30.300 0.102 0.000 0.867 199 R HN 0.368 nan 8.270 nan 0.000 0.465 200 T N 0.497 115.071 114.554 0.033 0.000 2.588 200 T HA -0.107 4.243 4.350 0.000 0.000 0.261 200 T C 1.530 176.249 174.700 0.032 0.000 1.069 200 T CA 0.955 63.076 62.100 0.034 0.000 1.172 200 T CB -0.107 68.782 68.868 0.035 0.000 0.863 200 T HN 0.115 nan 8.240 nan 0.000 0.408 201 K N 0.879 121.288 120.400 0.015 0.000 2.173 201 K HA -0.074 4.247 4.320 0.000 0.000 0.207 201 K C 2.206 178.857 176.600 0.085 0.000 1.046 201 K CA 0.851 57.179 56.287 0.068 0.000 0.929 201 K CB -0.644 31.875 32.500 0.031 0.000 0.720 201 K HN 0.348 nan 8.250 nan 0.000 0.453 202 I N 0.871 121.428 120.570 -0.022 0.000 2.142 202 I HA -0.228 3.942 4.170 0.000 0.000 0.240 202 I C 2.329 178.450 176.117 0.007 0.000 1.078 202 I CA 1.312 62.596 61.300 -0.027 0.000 1.343 202 I CB -1.264 36.718 38.000 -0.031 0.000 1.046 202 I HN 0.143 nan 8.210 nan 0.000 0.405 203 E N 1.337 121.557 120.200 0.032 0.000 2.160 203 E HA -0.211 4.139 4.350 0.000 0.000 0.195 203 E C 2.027 178.659 176.600 0.054 0.000 0.991 203 E CA 1.348 57.772 56.400 0.041 0.000 0.810 203 E CB -0.080 29.648 29.700 0.047 0.000 0.742 203 E HN 0.486 nan 8.360 nan 0.000 0.466 204 E N -0.103 120.152 120.200 0.091 0.000 2.023 204 E HA -0.219 4.131 4.350 0.000 0.000 0.196 204 E C 2.206 178.884 176.600 0.131 0.000 1.003 204 E CA 1.351 57.846 56.400 0.159 0.000 0.809 204 E CB -0.377 29.480 29.700 0.261 0.000 0.755 204 E HN 0.257 nan 8.360 nan 0.000 0.449 205 L N 1.452 122.663 121.223 -0.020 0.000 2.021 205 L HA -0.281 4.059 4.340 0.000 0.000 0.215 205 L C 2.376 179.149 176.870 -0.162 0.000 1.074 205 L CA 1.820 56.385 54.840 -0.459 0.000 0.760 205 L CB -0.170 41.534 42.059 -0.592 0.000 0.889 205 L HN 0.007 nan 8.230 nan 0.000 0.433 206 R N -0.972 119.484 120.500 -0.073 0.000 2.094 206 R HA -0.206 4.134 4.340 0.000 0.000 0.239 206 R C 2.311 178.615 176.300 0.008 0.000 1.137 206 R CA 1.888 57.971 56.100 -0.029 0.000 0.943 206 R CB -0.607 29.692 30.300 -0.003 0.000 0.850 206 R HN 0.491 nan 8.270 nan 0.000 0.433 207 Q N -0.348 119.477 119.800 0.042 0.000 2.124 207 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 207 Q C 1.980 178.038 176.000 0.097 0.000 0.977 207 Q CA 1.604 57.443 55.803 0.059 0.000 0.850 207 Q CB -0.589 28.189 28.738 0.067 0.000 0.901 207 Q HN 0.499 nan 8.270 nan 0.000 0.429 208 H N 0.856 119.941 119.070 0.024 0.000 2.267 208 H HA -0.081 4.476 4.556 0.000 0.000 0.297 208 H C 1.980 177.402 175.328 0.156 0.000 1.080 208 H CA 1.873 57.970 56.048 0.082 0.000 1.278 208 H CB -0.447 29.350 29.762 0.058 0.000 1.365 208 H HN 0.145 nan 8.280 nan 0.000 0.489 209 L N -0.382 120.769 121.223 -0.120 0.000 2.083 209 L HA -0.156 4.184 4.340 0.000 0.000 0.209 209 L C 2.584 179.468 176.870 0.023 0.000 1.083 209 L CA 0.527 55.307 54.840 -0.101 0.000 0.752 209 L CB -0.480 41.517 42.059 -0.104 0.000 0.899 209 L HN 0.312 nan 8.230 nan 0.000 0.433 210 L N 0.208 121.437 121.223 0.011 0.000 2.127 210 L HA -0.209 4.131 4.340 0.000 0.000 0.211 210 L C 2.489 179.356 176.870 -0.005 0.000 1.089 210 L CA 1.750 56.599 54.840 0.015 0.000 0.757 210 L CB -0.890 41.176 42.059 0.012 0.000 0.899 210 L HN 0.275 nan 8.230 nan 0.000 0.434 211 R N -2.561 117.907 120.500 -0.053 0.000 2.323 211 R HA -0.143 4.197 4.340 0.000 0.000 0.198 211 R C 1.014 177.118 176.300 -0.328 0.000 0.988 211 R CA 0.435 56.424 56.100 -0.184 0.000 1.041 211 R CB -0.046 30.118 30.300 -0.226 0.000 0.926 211 R HN 0.347 nan 8.270 nan 0.000 0.476 212 W N -1.143 120.107 121.300 -0.084 0.000 2.966 212 W HA 0.267 4.928 4.660 0.000 0.000 0.406 212 W C 1.186 177.677 176.519 -0.047 0.000 1.027 212 W CA 0.258 57.554 57.345 -0.082 0.000 1.930 212 W CB 1.182 30.548 29.460 -0.157 0.000 1.144 212 W HN 0.213 nan 8.180 nan 0.000 0.626 213 G N 0.576 109.462 108.800 0.143 0.000 2.320 213 G HA2 -0.322 3.638 3.960 0.000 0.000 0.242 213 G HA3 -0.322 3.638 3.960 0.000 0.000 0.242 213 G C 0.190 175.153 174.900 0.104 0.000 1.033 213 G CA 0.017 45.184 45.100 0.112 0.000 0.620 213 G HN 0.080 nan 8.290 nan 0.000 0.517 214 L N 2.495 123.786 121.223 0.113 0.000 2.331 214 L HA 0.567 4.907 4.340 0.000 0.000 0.278 214 L C 1.050 177.957 176.870 0.062 0.000 1.106 214 L CA 0.183 55.077 54.840 0.089 0.000 0.824 214 L CB 1.283 43.387 42.059 0.075 0.000 1.142 214 L HN 0.421 nan 8.230 nan 0.000 0.443 215 T N -1.379 113.211 114.554 0.060 0.000 2.918 215 T HA 0.499 4.849 4.350 0.000 0.000 0.286 215 T C -0.102 174.621 174.700 0.039 0.000 1.026 215 T CA -0.754 61.372 62.100 0.043 0.000 1.031 215 T CB 1.684 70.576 68.868 0.040 0.000 1.046 215 T HN 0.434 nan 8.240 nan 0.000 0.479 216 T N 4.417 118.987 114.554 0.027 0.000 2.874 216 T HA 0.369 4.719 4.350 0.000 0.000 0.321 216 T C -1.753 172.960 174.700 0.022 0.000 1.075 216 T CA -1.072 61.042 62.100 0.024 0.000 0.966 216 T CB 1.110 69.986 68.868 0.013 0.000 1.001 216 T HN 0.440 nan 8.240 nan 0.000 0.476 217 P HA -0.103 nan 4.420 nan 0.000 0.214 217 P C 0.448 177.756 177.300 0.012 0.000 1.163 217 P CA 1.021 64.132 63.100 0.019 0.000 0.889 217 P CB -0.027 31.686 31.700 0.022 0.000 0.790 218 D N 0.638 121.046 120.400 0.013 0.000 2.417 218 D HA -0.018 4.622 4.640 0.000 0.000 0.250 218 D C -0.202 176.097 176.300 -0.001 0.000 1.166 218 D CA 0.026 54.027 54.000 0.001 0.000 0.881 218 D CB 0.473 41.275 40.800 0.004 0.000 1.164 218 D HN 0.085 nan 8.370 nan 0.000 0.467 219 K N 2.253 122.645 120.400 -0.014 0.000 2.278 219 K HA 0.271 4.591 4.320 0.000 0.000 0.289 219 K C 1.068 177.667 176.600 -0.002 0.000 1.080 219 K CA 0.387 56.672 56.287 -0.004 0.000 0.934 219 K CB 0.324 32.821 32.500 -0.006 0.000 1.093 219 K HN 0.733 nan 8.250 nan 0.000 0.459 220 K N 1.103 121.527 120.400 0.040 0.000 2.546 220 K HA -0.215 4.105 4.320 0.000 0.000 0.155 220 K C 0.017 176.688 176.600 0.118 0.000 1.219 220 K CA 1.779 58.129 56.287 0.105 0.000 0.377 220 K CB -2.061 30.552 32.500 0.188 0.000 0.691 220 K HN 0.985 nan 8.250 nan 0.000 0.744 221 H N 1.658 120.765 119.070 0.062 0.000 2.481 221 H HA 0.742 5.298 4.556 0.000 0.000 0.339 221 H C 0.842 176.213 175.328 0.071 0.000 1.131 221 H CA 0.267 56.361 56.048 0.077 0.000 1.301 221 H CB 1.894 31.715 29.762 0.098 0.000 1.476 221 H HN 0.778 nan 8.280 nan 0.000 0.529 222 Q N 1.079 120.872 119.800 -0.012 0.000 2.225 222 Q HA 0.094 4.434 4.340 0.000 0.000 0.230 222 Q C 0.111 176.159 176.000 0.079 0.000 0.729 222 Q CA 0.282 56.056 55.803 -0.047 0.000 0.918 222 Q CB 0.733 29.454 28.738 -0.027 0.000 1.262 222 Q HN 0.777 nan 8.270 nan 0.000 0.473 223 K N 3.082 123.583 120.400 0.168 0.000 2.412 223 K HA 0.089 4.409 4.320 0.000 0.000 0.284 223 K C -0.171 176.581 176.600 0.253 0.000 1.046 223 K CA -0.137 56.313 56.287 0.273 0.000 0.999 223 K CB -0.037 32.709 32.500 0.410 0.000 0.941 223 K HN 0.243 nan 8.250 nan 0.000 0.474 224 E N 3.668 123.934 120.200 0.110 0.000 2.384 224 E HA 0.060 4.410 4.350 0.000 0.000 0.266 224 E C -1.955 174.415 176.600 -0.384 0.000 1.012 224 E CA -2.051 54.331 56.400 -0.031 0.000 0.901 224 E CB 0.744 30.442 29.700 -0.003 0.000 0.967 224 E HN 0.329 nan 8.360 nan 0.000 0.435 225 P HA -0.161 nan 4.420 nan 0.000 0.222 225 P C -1.932 174.953 177.300 -0.692 0.000 1.155 225 P CA 1.830 64.632 63.100 -0.497 0.000 0.890 225 P CB -1.019 30.604 31.700 -0.129 0.000 0.790 226 P HA 0.115 nan 4.420 nan 0.000 0.280 226 P C -0.651 176.527 177.300 -0.204 0.000 1.386 226 P CA 0.162 63.216 63.100 -0.076 0.000 0.899 226 P CB -0.349 31.468 31.700 0.196 0.000 1.098 227 F N 2.720 122.734 119.950 0.107 0.000 2.379 227 F HA 0.383 4.910 4.527 0.000 0.000 0.332 227 F C 0.743 176.675 175.800 0.220 0.000 1.096 227 F CA -0.641 57.471 58.000 0.187 0.000 1.105 227 F CB 0.798 39.955 39.000 0.261 0.000 1.189 227 F HN 0.034 nan 8.300 nan 0.000 0.515 228 L N 2.848 124.361 121.223 0.483 0.000 2.337 228 L HA 0.280 4.620 4.340 0.000 0.000 0.269 228 L C -1.475 175.664 176.870 0.449 0.000 1.018 228 L CA -0.407 54.662 54.840 0.382 0.000 0.876 228 L CB 0.782 42.998 42.059 0.262 0.000 1.236 228 L HN 0.666 nan 8.230 nan 0.000 0.436 229 W N 6.886 128.334 121.300 0.247 0.000 2.475 229 W HA 0.491 5.151 4.660 0.000 0.000 0.320 229 W C 0.085 176.726 176.519 0.204 0.000 1.022 229 W CA -0.830 56.603 57.345 0.148 0.000 1.240 229 W CB 1.264 30.704 29.460 -0.032 0.000 1.328 229 W HN 0.401 nan 8.180 nan 0.000 0.439 230 M N 5.904 125.251 119.600 -0.421 0.000 2.302 230 M HA -0.211 4.269 4.480 0.000 0.000 0.200 230 M C 1.139 177.433 176.300 -0.010 0.000 0.366 230 M CA 1.746 56.818 55.300 -0.380 0.000 0.440 230 M CB -2.523 29.618 32.600 -0.765 0.000 1.475 230 M HN 1.363 nan 8.290 nan 0.000 0.905 231 G N -1.944 106.875 108.800 0.031 0.000 2.417 231 G HA2 -0.349 3.611 3.960 0.000 0.000 0.233 231 G HA3 -0.349 3.611 3.960 0.000 0.000 0.233 231 G C 0.030 175.067 174.900 0.229 0.000 1.103 231 G CA 0.292 45.441 45.100 0.081 0.000 0.647 231 G HN 0.596 nan 8.290 nan 0.000 0.512 232 Y N 2.503 122.977 120.300 0.290 0.000 2.717 232 Y HA 0.390 4.941 4.550 0.000 0.000 0.330 232 Y C 1.025 177.101 175.900 0.293 0.000 1.217 232 Y CA 1.079 59.369 58.100 0.318 0.000 1.506 232 Y CB 0.338 38.982 38.460 0.307 0.000 1.268 232 Y HN 0.602 nan 8.280 nan 0.000 0.561 233 E N 5.094 125.531 120.200 0.395 0.000 2.134 233 E HA 0.574 4.924 4.350 0.000 0.000 0.278 233 E C -1.172 175.516 176.600 0.147 0.000 0.959 233 E CA -0.742 55.790 56.400 0.219 0.000 0.783 233 E CB 0.744 30.520 29.700 0.126 0.000 1.095 233 E HN 0.703 nan 8.360 nan 0.000 0.399 234 L N 2.631 123.926 121.223 0.120 0.000 2.317 234 L HA 0.636 4.976 4.340 0.000 0.000 0.281 234 L C -0.332 176.489 176.870 -0.082 0.000 1.024 234 L CA -0.725 54.227 54.840 0.186 0.000 0.810 234 L CB 1.520 43.828 42.059 0.416 0.000 1.240 234 L HN 0.789 nan 8.230 nan 0.000 0.427 235 H N 2.320 121.639 119.070 0.415 0.000 2.851 235 H HA 0.234 4.790 4.556 0.000 0.000 0.372 235 H C -1.763 173.784 175.328 0.364 0.000 1.158 235 H CA -1.563 54.661 56.048 0.294 0.000 1.159 235 H CB 1.888 31.767 29.762 0.196 0.000 1.757 235 H HN 0.337 nan 8.280 nan 0.000 0.546 236 P HA -0.258 nan 4.420 nan 0.000 0.219 236 P C 0.382 177.929 177.300 0.411 0.000 1.151 236 P CA 1.954 65.254 63.100 0.333 0.000 0.850 236 P CB 0.444 32.259 31.700 0.192 0.000 0.784 237 D N -2.608 117.990 120.400 0.330 0.000 2.516 237 D HA 0.047 4.687 4.640 0.000 0.000 0.241 237 D C 0.471 176.731 176.300 -0.067 0.000 1.246 237 D CA 0.037 54.169 54.000 0.220 0.000 0.808 237 D CB 0.504 41.382 40.800 0.130 0.000 1.147 237 D HN 0.310 nan 8.370 nan 0.000 0.527 238 K N -0.135 120.256 120.400 -0.015 0.000 2.509 238 K HA 0.586 4.906 4.320 0.000 0.000 0.266 238 K C -1.122 175.590 176.600 0.188 0.000 0.987 238 K CA -0.959 55.303 56.287 -0.040 0.000 0.868 238 K CB 2.297 34.849 32.500 0.087 0.000 1.421 238 K HN 0.128 nan 8.250 nan 0.000 0.444 239 W N -0.046 121.264 121.300 0.016 0.000 3.167 239 W HA 0.687 5.348 4.660 0.000 0.000 0.324 239 W C -1.707 174.824 176.519 0.019 0.000 1.230 239 W CA -0.789 56.608 57.345 0.087 0.000 1.184 239 W CB 1.222 30.752 29.460 0.116 0.000 1.414 239 W HN 0.735 nan 8.180 nan 0.000 0.551 240 T N 0.496 115.014 114.554 -0.060 0.000 2.660 240 T HA 0.242 4.592 4.350 0.000 0.000 0.299 240 T C -1.586 173.121 174.700 0.012 0.000 1.763 240 T CA -0.633 61.236 62.100 -0.385 0.000 0.959 240 T CB 1.411 69.824 68.868 -0.758 0.000 1.935 240 T HN 0.360 nan 8.240 nan 0.000 0.470 241 V N 2.950 122.858 119.914 -0.010 0.000 2.266 241 V HA 0.208 4.329 4.120 0.000 0.000 0.266 241 V C 1.207 177.370 176.094 0.116 0.000 1.036 241 V CA -0.536 61.839 62.300 0.125 0.000 0.828 241 V CB 0.866 32.814 31.823 0.207 0.000 1.081 241 V HN 0.737 nan 8.190 nan 0.000 0.449 242 Q N 3.432 123.292 119.800 0.100 0.000 2.012 242 Q HA -0.134 4.206 4.340 0.000 0.000 0.211 242 Q C -0.817 175.240 176.000 0.096 0.000 1.009 242 Q CA 1.614 57.478 55.803 0.103 0.000 0.866 242 Q CB -1.526 27.288 28.738 0.127 0.000 0.945 242 Q HN 0.612 nan 8.270 nan 0.000 0.414 243 P HA 0.221 nan 4.420 nan 0.000 0.280 243 P C -0.491 176.839 177.300 0.050 0.000 1.300 243 P CA 0.158 63.292 63.100 0.057 0.000 0.785 243 P CB 0.516 32.243 31.700 0.046 0.000 0.874 244 I N 4.740 125.326 120.570 0.027 0.000 2.772 244 I HA 0.044 4.215 4.170 0.000 0.000 0.326 244 I C -0.778 175.314 176.117 -0.041 0.000 1.461 244 I CA -0.788 60.513 61.300 0.001 0.000 0.815 244 I CB 0.773 38.778 38.000 0.007 0.000 1.942 244 I HN 0.067 nan 8.210 nan 0.000 0.579 245 V N 1.834 121.732 119.914 -0.026 0.000 2.383 245 V HA 0.702 4.823 4.120 0.000 0.000 0.275 245 V C -0.378 175.703 176.094 -0.022 0.000 1.036 245 V CA -0.499 61.786 62.300 -0.024 0.000 0.889 245 V CB 1.035 32.854 31.823 -0.007 0.000 0.985 245 V HN 0.289 nan 8.190 nan 0.000 0.459 246 L N 4.359 125.570 121.223 -0.021 0.000 2.294 246 L HA 0.804 5.144 4.340 0.000 0.000 0.283 246 L C -2.148 174.748 176.870 0.043 0.000 1.015 246 L CA -1.673 53.164 54.840 -0.005 0.000 0.831 246 L CB 0.245 42.285 42.059 -0.031 0.000 1.217 246 L HN 0.380 nan 8.230 nan 0.000 0.420 247 P HA 0.401 nan 4.420 nan 0.000 0.271 247 P C -0.368 177.060 177.300 0.214 0.000 1.238 247 P CA 0.031 63.197 63.100 0.109 0.000 0.794 247 P CB 0.475 32.237 31.700 0.103 0.000 0.959 248 E N 1.177 121.464 120.200 0.146 0.000 2.216 248 E HA 0.371 4.721 4.350 0.000 0.000 0.260 248 E C -0.380 176.158 176.600 -0.103 0.000 0.880 248 E CA -0.880 55.583 56.400 0.104 0.000 0.765 248 E CB 0.817 30.542 29.700 0.042 0.000 1.174 248 E HN 0.237 nan 8.360 nan 0.000 0.417 249 K N 0.536 120.683 120.400 -0.421 0.000 2.512 249 K HA 0.564 4.884 4.320 0.000 0.000 0.272 249 K C -0.188 175.999 176.600 -0.688 0.000 1.033 249 K CA 0.207 56.195 56.287 -0.499 0.000 1.096 249 K CB 0.638 32.881 32.500 -0.428 0.000 1.498 249 K HN 0.655 nan 8.250 nan 0.000 0.629 250 D N -2.299 117.743 120.400 -0.598 0.000 2.453 250 D HA 0.103 4.743 4.640 0.000 0.000 0.256 250 D C -0.493 175.537 176.300 -0.449 0.000 1.152 250 D CA -0.259 53.456 54.000 -0.476 0.000 0.818 250 D CB 0.521 41.165 40.800 -0.259 0.000 1.259 250 D HN 0.152 nan 8.370 nan 0.000 0.531 251 S N 0.664 116.091 115.700 -0.454 0.000 2.708 251 S HA 0.273 4.743 4.470 0.000 0.000 0.141 251 S C -1.150 173.392 174.600 -0.096 0.000 1.349 251 S CA -1.108 56.946 58.200 -0.244 0.000 1.206 251 S CB -0.262 62.869 63.200 -0.115 0.000 1.603 251 S HN 0.349 nan 8.310 nan 0.000 0.415 252 W N 1.855 123.150 121.300 -0.009 0.000 2.141 252 W HA 0.772 5.432 4.660 0.000 0.000 0.354 252 W C 0.529 177.043 176.519 -0.009 0.000 1.297 252 W CA -0.935 56.404 57.345 -0.010 0.000 1.380 252 W CB -1.026 28.427 29.460 -0.012 0.000 1.168 252 W HN 0.286 nan 8.180 nan 0.000 0.639 253 T N -3.127 111.587 114.554 0.266 0.000 2.919 253 T HA 0.401 4.751 4.350 0.000 0.000 0.282 253 T C 0.688 175.416 174.700 0.046 0.000 1.020 253 T CA -0.597 61.579 62.100 0.128 0.000 0.994 253 T CB 1.061 69.977 68.868 0.081 0.000 1.180 253 T HN 0.326 nan 8.240 nan 0.000 0.566 254 V N 1.616 121.541 119.914 0.018 0.000 2.392 254 V HA -0.195 3.925 4.120 0.000 0.000 0.249 254 V C 2.924 178.997 176.094 -0.035 0.000 1.059 254 V CA 2.187 64.474 62.300 -0.021 0.000 1.051 254 V CB -1.230 30.586 31.823 -0.011 0.000 0.658 254 V HN 0.982 nan 8.190 nan 0.000 0.455 255 N N 0.608 119.301 118.700 -0.013 0.000 2.094 255 N HA -0.239 4.501 4.740 0.000 0.000 0.191 255 N C 1.428 176.918 175.510 -0.034 0.000 1.023 255 N CA 2.140 55.180 53.050 -0.017 0.000 0.857 255 N CB -0.084 38.404 38.487 0.001 0.000 1.013 255 N HN 0.542 nan 8.380 nan 0.000 0.426 256 D N 0.617 121.001 120.400 -0.026 0.000 2.162 256 D HA -0.015 4.625 4.640 0.000 0.000 0.203 256 D C 2.160 178.354 176.300 -0.177 0.000 0.967 256 D CA 0.411 54.380 54.000 -0.052 0.000 0.840 256 D CB -0.237 40.594 40.800 0.051 0.000 0.972 256 D HN 0.427 nan 8.370 nan 0.000 0.482 257 I N 1.099 121.532 120.570 -0.228 0.000 2.226 257 I HA -0.269 3.901 4.170 0.000 0.000 0.245 257 I C 2.553 178.545 176.117 -0.207 0.000 1.100 257 I CA 1.056 62.164 61.300 -0.321 0.000 1.374 257 I CB -0.305 37.526 38.000 -0.282 0.000 1.057 257 I HN -0.065 nan 8.210 nan 0.000 0.413 258 Q N 0.804 120.525 119.800 -0.132 0.000 2.061 258 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 258 Q C 2.300 178.242 176.000 -0.097 0.000 0.984 258 Q CA 1.792 57.539 55.803 -0.094 0.000 0.846 258 Q CB -0.251 28.448 28.738 -0.065 0.000 0.902 258 Q HN 0.423 nan 8.270 nan 0.000 0.421 259 K N 0.551 120.890 120.400 -0.102 0.000 2.063 259 K HA -0.199 4.121 4.320 0.000 0.000 0.208 259 K C 2.126 178.658 176.600 -0.114 0.000 1.048 259 K CA 0.905 57.133 56.287 -0.099 0.000 0.928 259 K CB -0.133 32.314 32.500 -0.089 0.000 0.713 259 K HN 0.077 nan 8.250 nan 0.000 0.442 260 L N 0.985 122.112 121.223 -0.160 0.000 1.989 260 L HA -0.182 4.158 4.340 0.000 0.000 0.211 260 L C 2.008 178.799 176.870 -0.132 0.000 1.071 260 L CA 1.634 56.364 54.840 -0.184 0.000 0.749 260 L CB -0.648 41.214 42.059 -0.328 0.000 0.890 260 L HN 0.006 nan 8.230 nan 0.000 0.431 261 V N 0.506 120.343 119.914 -0.128 0.000 2.332 261 V HA -0.250 3.870 4.120 0.000 0.000 0.248 261 V C 2.685 178.759 176.094 -0.033 0.000 1.055 261 V CA 1.812 64.065 62.300 -0.078 0.000 1.038 261 V CB -2.059 29.721 31.823 -0.072 0.000 0.651 261 V HN 0.653 nan 8.190 nan 0.000 0.450 262 G N -0.389 108.388 108.800 -0.038 0.000 2.514 262 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 262 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 262 G C 1.673 176.593 174.900 0.034 0.000 1.198 262 G CA 1.284 46.380 45.100 -0.006 0.000 0.780 262 G HN 0.465 nan 8.290 nan 0.000 0.565 263 K N -0.359 120.032 120.400 -0.016 0.000 2.063 263 K HA 0.031 4.351 4.320 0.000 0.000 0.208 263 K C 2.641 179.288 176.600 0.078 0.000 1.048 263 K CA 0.931 57.227 56.287 0.015 0.000 0.928 263 K CB -0.297 32.175 32.500 -0.046 0.000 0.713 263 K HN 0.289 nan 8.250 nan 0.000 0.442 264 L N 0.889 122.122 121.223 0.016 0.000 1.989 264 L HA -0.272 4.068 4.340 0.000 0.000 0.211 264 L C 1.977 178.879 176.870 0.055 0.000 1.071 264 L CA 1.365 56.209 54.840 0.007 0.000 0.749 264 L CB -0.567 41.474 42.059 -0.030 0.000 0.890 264 L HN 0.238 nan 8.230 nan 0.000 0.431 265 N N -0.677 118.066 118.700 0.073 0.000 2.104 265 N HA -0.260 4.481 4.740 0.000 0.000 0.190 265 N C 1.436 177.029 175.510 0.138 0.000 1.024 265 N CA 1.230 54.333 53.050 0.090 0.000 0.853 265 N CB -0.430 38.112 38.487 0.092 0.000 1.008 265 N HN 0.442 nan 8.380 nan 0.000 0.424 266 W N 1.670 122.961 121.300 -0.014 0.000 2.321 266 W HA -0.196 4.464 4.660 0.000 0.000 0.306 266 W C 1.804 178.339 176.519 0.026 0.000 1.217 266 W CA 1.792 59.128 57.345 -0.014 0.000 1.257 266 W CB -0.226 29.200 29.460 -0.057 0.000 1.145 266 W HN 0.104 nan 8.180 nan 0.000 0.509 267 A N 0.103 123.019 122.820 0.161 0.000 2.121 267 A HA -0.124 4.196 4.320 0.000 0.000 0.218 267 A C 1.915 179.580 177.584 0.135 0.000 1.154 267 A CA 1.625 53.756 52.037 0.157 0.000 0.679 267 A CB -0.872 18.179 19.000 0.084 0.000 0.795 267 A HN 0.258 nan 8.150 nan 0.000 0.458 268 S N 0.340 116.070 115.700 0.050 0.000 2.440 268 S HA -0.256 4.214 4.470 0.000 0.000 0.238 268 S C 1.883 176.473 174.600 -0.017 0.000 1.010 268 S CA 1.541 59.748 58.200 0.011 0.000 0.972 268 S CB -0.356 62.836 63.200 -0.013 0.000 0.774 268 S HN 0.777 nan 8.310 nan 0.000 0.501 269 Q N 0.281 120.078 119.800 -0.003 0.000 2.096 269 Q HA -0.103 4.238 4.340 0.000 0.000 0.204 269 Q C 1.862 177.928 176.000 0.110 0.000 0.982 269 Q CA 1.477 57.337 55.803 0.095 0.000 0.850 269 Q CB -0.281 28.586 28.738 0.215 0.000 0.901 269 Q HN 0.604 nan 8.270 nan 0.000 0.422 270 I N -2.253 118.294 120.570 -0.038 0.000 3.393 270 I HA -0.011 4.159 4.170 0.000 0.000 0.250 270 I C 0.046 176.025 176.117 -0.230 0.000 1.122 270 I CA -0.335 60.825 61.300 -0.233 0.000 1.484 270 I CB -0.116 37.518 38.000 -0.610 0.000 1.468 270 I HN -0.037 nan 8.210 nan 0.000 0.461 271 Y N 5.338 125.570 120.300 -0.114 0.000 2.857 271 Y HA -0.012 4.538 4.550 0.000 0.000 0.381 271 Y C -1.974 173.879 175.900 -0.079 0.000 1.369 271 Y CA -1.596 56.452 58.100 -0.088 0.000 1.801 271 Y CB -1.040 37.378 38.460 -0.070 0.000 1.271 271 Y HN 0.092 nan 8.280 nan 0.000 0.493 272 P HA 0.139 nan 4.420 nan 0.000 0.271 272 P C 0.949 178.251 177.300 0.003 0.000 1.220 272 P CA 0.958 64.044 63.100 -0.023 0.000 0.768 272 P CB 1.585 33.250 31.700 -0.059 0.000 0.848 273 G N 3.644 112.437 108.800 -0.013 0.000 2.313 273 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 273 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 273 G C 0.369 175.266 174.900 -0.004 0.000 1.023 273 G CA -0.339 44.756 45.100 -0.008 0.000 0.626 273 G HN 0.532 nan 8.290 nan 0.000 0.503 274 I N 3.236 123.812 120.570 0.009 0.000 3.085 274 I HA -0.011 4.160 4.170 0.000 0.000 0.302 274 I C 0.996 177.109 176.117 -0.006 0.000 1.234 274 I CA 1.150 62.451 61.300 0.001 0.000 1.396 274 I CB 0.046 38.053 38.000 0.012 0.000 1.385 274 I HN 0.341 nan 8.210 nan 0.000 0.533 275 K N 5.846 126.239 120.400 -0.011 0.000 2.238 275 K HA 0.654 4.974 4.320 0.000 0.000 0.239 275 K C -0.260 176.330 176.600 -0.016 0.000 0.987 275 K CA -0.828 55.453 56.287 -0.010 0.000 0.857 275 K CB 2.440 34.932 32.500 -0.013 0.000 1.154 275 K HN 0.276 nan 8.250 nan 0.000 0.439 276 V N -0.075 119.830 119.914 -0.015 0.000 3.537 276 V HA 0.026 4.146 4.120 0.000 0.000 0.315 276 V C 1.928 178.008 176.094 -0.023 0.000 1.541 276 V CA 0.528 62.814 62.300 -0.023 0.000 1.160 276 V CB 0.205 32.015 31.823 -0.022 0.000 0.998 276 V HN 0.889 nan 8.190 nan 0.000 0.473 277 R N 1.218 121.707 120.500 -0.018 0.000 2.154 277 R HA -0.269 4.071 4.340 0.000 0.000 0.236 277 R C 1.869 178.158 176.300 -0.019 0.000 1.121 277 R CA 2.621 58.710 56.100 -0.018 0.000 0.915 277 R CB -1.199 29.092 30.300 -0.015 0.000 0.856 277 R HN 0.676 nan 8.270 nan 0.000 0.431 278 Q N 0.150 119.940 119.800 -0.017 0.000 2.187 278 Q HA 0.111 4.451 4.340 0.000 0.000 0.199 278 Q C 2.270 178.258 176.000 -0.019 0.000 0.957 278 Q CA 0.638 56.434 55.803 -0.013 0.000 0.857 278 Q CB -0.052 28.682 28.738 -0.007 0.000 0.929 278 Q HN 0.382 nan 8.270 nan 0.000 0.453 279 L N 1.707 122.913 121.223 -0.029 0.000 2.187 279 L HA -0.135 4.205 4.340 0.000 0.000 0.213 279 L C 2.085 178.918 176.870 -0.061 0.000 1.100 279 L CA 2.083 56.893 54.840 -0.049 0.000 0.765 279 L CB -0.733 41.290 42.059 -0.060 0.000 0.904 279 L HN 0.308 nan 8.230 nan 0.000 0.437 280 S N -2.575 113.098 115.700 -0.044 0.000 2.514 280 S HA -0.046 4.424 4.470 0.000 0.000 0.223 280 S C 1.782 176.364 174.600 -0.030 0.000 1.046 280 S CA -0.148 58.026 58.200 -0.043 0.000 0.914 280 S CB 0.071 63.249 63.200 -0.036 0.000 0.807 280 S HN 0.219 nan 8.310 nan 0.000 0.497 281 K N 1.384 121.771 120.400 -0.023 0.000 2.293 281 K HA -0.140 4.180 4.320 0.000 0.000 0.204 281 K C 1.574 178.168 176.600 -0.010 0.000 1.045 281 K CA 1.636 57.914 56.287 -0.014 0.000 0.933 281 K CB -0.554 31.940 32.500 -0.010 0.000 0.736 281 K HN 0.536 nan 8.250 nan 0.000 0.463 282 L N -1.131 120.084 121.223 -0.013 0.000 2.341 282 L HA 0.061 4.401 4.340 0.000 0.000 0.214 282 L C 1.785 178.649 176.870 -0.010 0.000 1.115 282 L CA 0.801 55.637 54.840 -0.007 0.000 0.820 282 L CB -0.668 41.390 42.059 -0.002 0.000 0.944 282 L HN -0.041 nan 8.230 nan 0.000 0.452 283 L N 0.765 121.976 121.223 -0.020 0.000 2.633 283 L HA -0.005 4.335 4.340 0.000 0.000 0.235 283 L C 2.925 179.789 176.870 -0.011 0.000 1.163 283 L CA 1.451 56.278 54.840 -0.021 0.000 0.859 283 L CB -0.802 41.239 42.059 -0.031 0.000 0.973 283 L HN 0.409 nan 8.230 nan 0.000 0.451 284 R N 0.320 120.816 120.500 -0.006 0.000 2.249 284 R HA 0.069 4.409 4.340 0.000 0.000 0.230 284 R C 1.348 177.649 176.300 0.002 0.000 1.121 284 R CA 1.004 57.103 56.100 -0.001 0.000 0.997 284 R CB -2.063 28.238 30.300 0.001 0.000 0.867 284 R HN 0.507 nan 8.270 nan 0.000 0.465 285 G N -0.854 107.948 108.800 0.003 0.000 2.636 285 G HA2 0.418 4.378 3.960 0.000 0.000 0.246 285 G HA3 0.418 4.378 3.960 0.000 0.000 0.246 285 G C 0.630 175.532 174.900 0.005 0.000 1.216 285 G CA 0.201 45.305 45.100 0.006 0.000 0.854 285 G HN 0.849 nan 8.290 nan 0.000 0.572 286 T N 0.157 114.715 114.554 0.006 0.000 2.738 286 T HA 0.279 4.630 4.350 0.000 0.000 0.277 286 T C 0.849 175.552 174.700 0.004 0.000 0.981 286 T CA 0.678 62.782 62.100 0.006 0.000 1.211 286 T CB -0.387 68.486 68.868 0.007 0.000 0.932 286 T HN 0.794 nan 8.240 nan 0.000 0.522 287 K N 2.639 123.040 120.400 0.002 0.000 2.473 287 K HA 0.332 4.652 4.320 0.000 0.000 0.277 287 K C -0.130 176.471 176.600 0.001 0.000 1.052 287 K CA 0.481 56.768 56.287 -0.000 0.000 1.114 287 K CB 0.069 32.567 32.500 -0.003 0.000 0.869 287 K HN 0.723 nan 8.250 nan 0.000 0.481 288 A N 5.319 128.140 122.820 0.002 0.000 2.969 288 A HA 0.188 4.508 4.320 0.000 0.000 0.303 288 A C 0.347 177.934 177.584 0.005 0.000 1.198 288 A CA -0.684 51.356 52.037 0.004 0.000 0.819 288 A CB -0.030 18.975 19.000 0.008 0.000 1.385 288 A HN 0.901 nan 8.150 nan 0.000 0.479 289 L N 0.000 121.224 121.223 0.001 0.000 2.369 289 L HA -0.088 4.252 4.340 0.000 0.000 0.220 289 L C 1.456 178.332 176.870 0.010 0.000 1.119 289 L CA 2.826 57.666 54.840 0.001 0.000 0.780 289 L CB -1.106 40.950 42.059 -0.004 0.000 0.906 289 L HN 0.463 nan 8.230 nan 0.000 0.442 290 T N -0.590 113.972 114.554 0.013 0.000 3.086 290 T HA 0.129 4.479 4.350 0.000 0.000 0.250 290 T C 0.480 175.195 174.700 0.024 0.000 1.074 290 T CA 0.063 62.175 62.100 0.019 0.000 0.988 290 T CB -0.413 68.463 68.868 0.014 0.000 0.988 290 T HN 0.754 nan 8.240 nan 0.000 0.530 291 E N 0.580 120.794 120.200 0.024 0.000 2.227 291 E HA 0.563 4.913 4.350 0.000 0.000 0.282 291 E C -0.217 176.408 176.600 0.042 0.000 1.015 291 E CA -0.714 55.703 56.400 0.028 0.000 0.823 291 E CB 1.070 30.782 29.700 0.021 0.000 1.081 291 E HN 0.139 nan 8.360 nan 0.000 0.396 292 V N 3.019 122.963 119.914 0.051 0.000 2.455 292 V HA 0.560 4.680 4.120 0.000 0.000 0.273 292 V C 0.460 176.601 176.094 0.079 0.000 1.045 292 V CA 0.063 62.410 62.300 0.078 0.000 0.976 292 V CB 0.582 32.446 31.823 0.068 0.000 0.993 292 V HN 0.881 nan 8.190 nan 0.000 0.475 293 I N 6.127 126.762 120.570 0.108 0.000 2.312 293 I HA 0.728 4.898 4.170 0.000 0.000 0.290 293 I C -1.536 174.659 176.117 0.131 0.000 1.008 293 I CA -2.557 58.799 61.300 0.093 0.000 1.226 293 I CB 1.005 39.044 38.000 0.065 0.000 1.371 293 I HN 0.729 nan 8.210 nan 0.000 0.468 294 P HA 0.349 nan 4.420 nan 0.000 0.271 294 P C -0.809 176.552 177.300 0.102 0.000 1.226 294 P CA -0.203 62.947 63.100 0.083 0.000 0.765 294 P CB 0.770 32.499 31.700 0.048 0.000 0.835 295 L N 3.425 124.729 121.223 0.134 0.000 2.490 295 L HA 0.191 4.531 4.340 0.000 0.000 0.274 295 L C 1.651 178.571 176.870 0.082 0.000 1.201 295 L CA 0.681 55.610 54.840 0.149 0.000 0.869 295 L CB -0.628 41.548 42.059 0.195 0.000 1.123 295 L HN 0.453 nan 8.230 nan 0.000 0.484 296 T N -1.586 113.009 114.554 0.069 0.000 2.927 296 T HA 0.542 4.892 4.350 0.000 0.000 0.281 296 T C 1.207 175.930 174.700 0.038 0.000 0.998 296 T CA -0.162 61.964 62.100 0.043 0.000 1.019 296 T CB 1.184 70.071 68.868 0.031 0.000 1.061 296 T HN 0.643 nan 8.240 nan 0.000 0.518 297 E N 0.625 120.840 120.200 0.025 0.000 2.085 297 E HA -0.181 4.169 4.350 0.000 0.000 0.194 297 E C 1.813 178.424 176.600 0.019 0.000 0.994 297 E CA 1.965 58.377 56.400 0.019 0.000 0.801 297 E CB -1.197 28.510 29.700 0.011 0.000 0.743 297 E HN 0.909 nan 8.360 nan 0.000 0.453 298 E N 0.046 120.256 120.200 0.016 0.000 2.106 298 E HA 0.121 4.471 4.350 0.000 0.000 0.192 298 E C 2.299 178.909 176.600 0.017 0.000 0.984 298 E CA 1.174 57.580 56.400 0.011 0.000 0.806 298 E CB -0.296 29.407 29.700 0.005 0.000 0.750 298 E HN 0.548 nan 8.360 nan 0.000 0.458 299 A N 1.117 123.953 122.820 0.027 0.000 1.972 299 A HA -0.215 4.105 4.320 0.000 0.000 0.219 299 A C 1.944 179.562 177.584 0.056 0.000 1.169 299 A CA 1.308 53.368 52.037 0.037 0.000 0.635 299 A CB -0.264 18.769 19.000 0.055 0.000 0.810 299 A HN 0.080 nan 8.150 nan 0.000 0.446 300 E N -0.571 119.663 120.200 0.057 0.000 2.016 300 E HA -0.122 4.228 4.350 0.000 0.000 0.190 300 E C 2.438 179.060 176.600 0.038 0.000 0.985 300 E CA 1.441 57.876 56.400 0.059 0.000 0.802 300 E CB -0.793 28.933 29.700 0.044 0.000 0.762 300 E HN 0.559 nan 8.360 nan 0.000 0.448 301 L N 1.208 122.444 121.223 0.023 0.000 2.450 301 L HA -0.095 4.245 4.340 0.000 0.000 0.224 301 L C 2.144 179.019 176.870 0.008 0.000 1.149 301 L CA 2.406 57.253 54.840 0.012 0.000 0.816 301 L CB -1.155 40.907 42.059 0.005 0.000 0.932 301 L HN 0.157 nan 8.230 nan 0.000 0.449 302 E N -0.992 119.215 120.200 0.011 0.000 2.045 302 E HA -0.096 4.254 4.350 0.000 0.000 0.190 302 E C 2.134 178.735 176.600 0.003 0.000 0.968 302 E CA 0.781 57.182 56.400 0.002 0.000 0.813 302 E CB -0.015 29.683 29.700 -0.003 0.000 0.780 302 E HN 0.485 nan 8.360 nan 0.000 0.455 303 L N 1.261 122.493 121.223 0.016 0.000 2.013 303 L HA -0.170 4.170 4.340 0.000 0.000 0.212 303 L C 2.246 179.127 176.870 0.018 0.000 1.073 303 L CA 2.439 57.290 54.840 0.019 0.000 0.753 303 L CB -0.802 41.296 42.059 0.065 0.000 0.890 303 L HN 0.238 nan 8.230 nan 0.000 0.432 304 A N -1.097 121.738 122.820 0.025 0.000 1.902 304 A HA -0.265 4.055 4.320 0.000 0.000 0.217 304 A C 2.303 179.888 177.584 0.003 0.000 1.181 304 A CA 1.722 53.769 52.037 0.016 0.000 0.623 304 A CB -0.717 18.293 19.000 0.017 0.000 0.818 304 A HN 0.597 nan 8.150 nan 0.000 0.443 305 E N -0.112 120.089 120.200 0.001 0.000 2.204 305 E HA -0.150 4.201 4.350 0.000 0.000 0.195 305 E C 1.861 178.454 176.600 -0.010 0.000 0.990 305 E CA 1.300 57.697 56.400 -0.005 0.000 0.821 305 E CB -0.161 29.535 29.700 -0.007 0.000 0.750 305 E HN 0.783 nan 8.360 nan 0.000 0.477 306 N N -0.446 118.244 118.700 -0.016 0.000 2.182 306 N HA -0.067 4.673 4.740 0.000 0.000 0.186 306 N C 1.893 177.376 175.510 -0.045 0.000 1.036 306 N CA 0.350 53.382 53.050 -0.031 0.000 0.850 306 N CB -0.003 38.461 38.487 -0.038 0.000 1.010 306 N HN -0.030 nan 8.380 nan 0.000 0.432 307 R N 1.388 121.865 120.500 -0.037 0.000 2.133 307 R HA -0.224 4.116 4.340 0.000 0.000 0.247 307 R C 1.940 178.218 176.300 -0.037 0.000 1.151 307 R CA 1.484 57.558 56.100 -0.043 0.000 0.971 307 R CB -0.118 30.173 30.300 -0.015 0.000 0.866 307 R HN 0.214 nan 8.270 nan 0.000 0.447 308 E N 0.364 120.553 120.200 -0.019 0.000 2.114 308 E HA -0.220 4.130 4.350 0.000 0.000 0.199 308 E C 1.575 178.175 176.600 0.000 0.000 1.008 308 E CA 1.927 58.324 56.400 -0.006 0.000 0.810 308 E CB -0.104 29.595 29.700 -0.001 0.000 0.739 308 E HN 0.450 nan 8.360 nan 0.000 0.456 309 I N -0.710 119.858 120.570 -0.004 0.000 2.339 309 I HA -0.119 4.051 4.170 0.000 0.000 0.245 309 I C 2.115 178.233 176.117 0.003 0.000 1.096 309 I CA 0.243 61.564 61.300 0.036 0.000 1.408 309 I CB -0.217 37.820 38.000 0.062 0.000 1.092 309 I HN 0.111 nan 8.210 nan 0.000 0.423 310 L N 1.816 122.942 121.223 -0.162 0.000 2.191 310 L HA -0.200 4.140 4.340 0.000 0.000 0.212 310 L C 2.784 179.549 176.870 -0.174 0.000 1.103 310 L CA 2.173 56.782 54.840 -0.384 0.000 0.769 310 L CB -1.009 40.830 42.059 -0.367 0.000 0.908 310 L HN 0.228 nan 8.230 nan 0.000 0.438 311 K N -0.524 119.837 120.400 -0.065 0.000 2.211 311 K HA -0.067 4.253 4.320 0.000 0.000 0.203 311 K C 0.808 177.424 176.600 0.027 0.000 1.050 311 K CA 1.492 57.769 56.287 -0.018 0.000 0.945 311 K CB -0.725 31.771 32.500 -0.007 0.000 0.732 311 K HN 0.450 nan 8.250 nan 0.000 0.451 312 E N 0.434 120.673 120.200 0.065 0.000 2.158 312 E HA 0.349 4.699 4.350 0.000 0.000 0.271 312 E C -2.723 173.991 176.600 0.191 0.000 0.911 312 E CA -2.559 53.901 56.400 0.100 0.000 0.767 312 E CB 1.582 31.327 29.700 0.074 0.000 1.120 312 E HN 0.131 nan 8.360 nan 0.000 0.405 313 P HA 0.073 nan 4.420 nan 0.000 0.268 313 P C -1.005 176.341 177.300 0.077 0.000 1.204 313 P CA -0.091 63.110 63.100 0.168 0.000 0.768 313 P CB 0.620 32.408 31.700 0.146 0.000 0.842 314 V N 3.552 123.393 119.914 -0.123 0.000 2.841 314 V HA 0.344 4.464 4.120 0.000 0.000 0.310 314 V C -0.310 175.570 176.094 -0.356 0.000 1.090 314 V CA -0.621 61.565 62.300 -0.190 0.000 0.930 314 V CB 1.940 33.584 31.823 -0.298 0.000 1.014 314 V HN 0.567 nan 8.190 nan 0.000 0.425 315 H N 0.699 119.574 119.070 -0.324 0.000 2.649 315 H HA 0.862 5.419 4.556 0.000 0.000 0.337 315 H C 0.377 175.414 175.328 -0.484 0.000 1.282 315 H CA 0.227 56.033 56.048 -0.402 0.000 1.333 315 H CB 1.810 31.423 29.762 -0.248 0.000 1.787 315 H HN 0.938 nan 8.280 nan 0.000 0.632 316 G N -0.265 108.193 108.800 -0.570 0.000 2.524 316 G HA2 0.485 4.445 3.960 0.000 0.000 0.310 316 G HA3 0.485 4.445 3.960 0.000 0.000 0.310 316 G C -0.968 173.876 174.900 -0.094 0.000 1.279 316 G CA -0.425 44.404 45.100 -0.451 0.000 0.974 316 G HN 0.520 nan 8.290 nan 0.000 0.484 317 V N 0.721 120.714 119.914 0.132 0.000 3.556 317 V HA 0.661 4.782 4.120 0.000 0.000 0.292 317 V C -0.463 175.778 176.094 0.245 0.000 1.030 317 V CA -0.516 61.852 62.300 0.113 0.000 1.009 317 V CB 1.337 33.240 31.823 0.134 0.000 1.242 317 V HN 0.587 nan 8.190 nan 0.000 0.431 318 Y N -0.102 120.382 120.300 0.307 0.000 2.654 318 Y HA 0.464 5.014 4.550 0.000 0.000 0.327 318 Y C -0.318 175.750 175.900 0.279 0.000 1.122 318 Y CA -1.116 57.155 58.100 0.284 0.000 1.227 318 Y CB 0.600 39.188 38.460 0.214 0.000 1.370 318 Y HN 0.569 nan 8.280 nan 0.000 0.528 319 Y N 1.227 121.721 120.300 0.323 0.000 2.299 319 Y HA 0.364 4.914 4.550 0.000 0.000 0.326 319 Y C -0.641 175.317 175.900 0.097 0.000 1.164 319 Y CA -1.261 56.935 58.100 0.160 0.000 1.234 319 Y CB 0.946 39.532 38.460 0.211 0.000 1.219 319 Y HN 0.543 nan 8.280 nan 0.000 0.497 320 D N 7.794 127.848 120.400 -0.577 0.000 2.429 320 D HA 0.310 4.950 4.640 0.000 0.000 0.255 320 D C -2.045 173.783 176.300 -0.788 0.000 1.257 320 D CA -2.077 51.611 54.000 -0.519 0.000 0.890 320 D CB 1.121 41.804 40.800 -0.194 0.000 1.267 320 D HN 0.247 nan 8.370 nan 0.000 0.521 321 P HA -0.302 nan 4.420 nan 0.000 0.219 321 P C 1.438 178.574 177.300 -0.273 0.000 1.153 321 P CA 1.385 64.093 63.100 -0.653 0.000 0.865 321 P CB 0.002 31.523 31.700 -0.297 0.000 0.788 322 S N -1.121 114.444 115.700 -0.224 0.000 2.402 322 S HA -0.156 4.314 4.470 0.000 0.000 0.233 322 S C 1.013 175.551 174.600 -0.103 0.000 1.030 322 S CA 0.947 59.073 58.200 -0.123 0.000 1.003 322 S CB -0.819 62.322 63.200 -0.098 0.000 0.813 322 S HN 0.251 nan 8.310 nan 0.000 0.477 323 K N 2.225 122.545 120.400 -0.133 0.000 2.098 323 K HA 0.332 4.653 4.320 0.000 0.000 0.258 323 K C -0.742 175.810 176.600 -0.080 0.000 0.973 323 K CA -0.640 55.593 56.287 -0.090 0.000 0.898 323 K CB 0.609 33.061 32.500 -0.079 0.000 1.057 323 K HN 0.360 nan 8.250 nan 0.000 0.447 324 D N 0.882 121.243 120.400 -0.065 0.000 2.371 324 D HA 0.116 4.756 4.640 0.000 0.000 0.242 324 D C -0.195 176.036 176.300 -0.115 0.000 1.218 324 D CA -0.301 53.657 54.000 -0.070 0.000 0.945 324 D CB 0.613 41.371 40.800 -0.069 0.000 1.137 324 D HN 0.231 nan 8.370 nan 0.000 0.464 325 L N 0.151 121.279 121.223 -0.158 0.000 2.331 325 L HA 0.636 4.976 4.340 0.000 0.000 0.275 325 L C -0.442 176.206 176.870 -0.371 0.000 1.022 325 L CA -1.044 53.618 54.840 -0.296 0.000 0.812 325 L CB 1.271 43.117 42.059 -0.356 0.000 1.257 325 L HN 0.534 nan 8.230 nan 0.000 0.435 326 I N 2.336 122.575 120.570 -0.552 0.000 2.918 326 I HA 0.727 4.898 4.170 0.000 0.000 0.301 326 I C -1.686 173.959 176.117 -0.787 0.000 1.312 326 I CA -0.353 60.566 61.300 -0.637 0.000 1.007 326 I CB 2.231 39.869 38.000 -0.605 0.000 1.281 326 I HN 0.647 nan 8.210 nan 0.000 0.440 327 A N 4.114 126.554 122.820 -0.633 0.000 2.486 327 A HA 0.864 5.184 4.320 0.000 0.000 0.300 327 A C -0.977 176.492 177.584 -0.192 0.000 1.048 327 A CA 0.002 51.782 52.037 -0.428 0.000 0.696 327 A CB 1.663 20.334 19.000 -0.549 0.000 1.278 327 A HN 0.898 nan 8.150 nan 0.000 0.405 328 E N 1.079 121.324 120.200 0.075 0.000 2.199 328 E HA 0.684 5.034 4.350 0.000 0.000 0.269 328 E C -1.136 175.572 176.600 0.181 0.000 0.899 328 E CA -0.628 55.852 56.400 0.134 0.000 0.772 328 E CB 1.312 31.109 29.700 0.162 0.000 1.155 328 E HN 0.925 nan 8.360 nan 0.000 0.408 329 I N 1.010 121.702 120.570 0.203 0.000 2.530 329 I HA 0.495 4.665 4.170 0.000 0.000 0.297 329 I C 0.209 176.478 176.117 0.253 0.000 1.011 329 I CA -0.998 60.469 61.300 0.278 0.000 1.107 329 I CB 1.947 40.132 38.000 0.308 0.000 1.285 329 I HN 0.648 nan 8.210 nan 0.000 0.436 330 Q N 3.672 123.625 119.800 0.255 0.000 2.359 330 Q HA 0.493 4.833 4.340 0.000 0.000 0.274 330 Q C -1.225 174.780 176.000 0.009 0.000 1.074 330 Q CA -1.085 54.788 55.803 0.117 0.000 0.810 330 Q CB 2.717 31.476 28.738 0.035 0.000 1.342 330 Q HN 0.625 nan 8.270 nan 0.000 0.427 331 K N 1.294 121.498 120.400 -0.328 0.000 2.249 331 K HA 0.131 4.451 4.320 0.000 0.000 0.280 331 K C 0.208 176.533 176.600 -0.460 0.000 1.033 331 K CA 0.137 55.912 56.287 -0.854 0.000 0.946 331 K CB 0.875 32.656 32.500 -1.198 0.000 1.005 331 K HN 0.694 nan 8.250 nan 0.000 0.469 332 Q N 1.877 121.415 119.800 -0.438 0.000 2.316 332 Q HA 0.171 4.511 4.340 0.000 0.000 0.235 332 Q C 0.104 175.979 176.000 -0.209 0.000 0.863 332 Q CA 0.291 55.959 55.803 -0.226 0.000 0.939 332 Q CB 1.173 29.840 28.738 -0.119 0.000 1.108 332 Q HN 1.021 nan 8.270 nan 0.000 0.522 333 G N 1.262 109.887 108.800 -0.292 0.000 2.619 333 G HA2 -0.238 3.722 3.960 0.000 0.000 0.686 333 G HA3 -0.238 3.722 3.960 0.000 0.000 0.686 333 G C -0.369 174.475 174.900 -0.093 0.000 1.256 333 G CA -0.229 44.765 45.100 -0.177 0.000 0.826 333 G HN 0.133 nan 8.290 nan 0.000 0.619 334 Q N -0.781 118.992 119.800 -0.045 0.000 2.457 334 Q HA -0.198 4.142 4.340 0.000 0.000 0.283 334 Q C 1.542 177.556 176.000 0.022 0.000 1.234 334 Q CA 2.621 58.419 55.803 -0.009 0.000 0.877 334 Q CB -1.476 27.251 28.738 -0.017 0.000 1.250 334 Q HN 3.056 nan 8.270 nan 0.000 0.481 335 G N -3.287 105.557 108.800 0.074 0.000 2.162 335 G HA2 -0.348 3.613 3.960 0.000 0.000 0.260 335 G HA3 -0.348 3.613 3.960 0.000 0.000 0.260 335 G C -0.043 174.992 174.900 0.226 0.000 0.976 335 G CA 1.179 46.381 45.100 0.171 0.000 0.655 335 G HN 1.182 nan 8.290 nan 0.000 0.533 336 Q N -0.977 118.900 119.800 0.128 0.000 2.314 336 Q HA 0.645 4.985 4.340 0.000 0.000 0.259 336 Q C -0.503 175.580 176.000 0.138 0.000 0.951 336 Q CA -0.450 55.438 55.803 0.141 0.000 0.909 336 Q CB 0.878 29.632 28.738 0.027 0.000 1.236 336 Q HN 0.723 nan 8.270 nan 0.000 0.444 337 W N 0.218 121.543 121.300 0.041 0.000 2.882 337 W HA 0.767 5.427 4.660 0.000 0.000 0.345 337 W C 0.198 176.777 176.519 0.099 0.000 1.125 337 W CA -0.634 56.767 57.345 0.092 0.000 1.167 337 W CB 2.353 31.912 29.460 0.164 0.000 1.431 337 W HN 0.651 nan 8.180 nan 0.000 0.543 338 T N 1.543 116.287 114.554 0.318 0.000 2.893 338 T HA 0.672 5.022 4.350 0.000 0.000 0.293 338 T C -1.639 173.197 174.700 0.225 0.000 1.027 338 T CA -0.444 61.751 62.100 0.158 0.000 0.988 338 T CB 0.585 69.474 68.868 0.035 0.000 1.043 338 T HN 0.290 nan 8.240 nan 0.000 0.461 339 Y N 1.512 121.895 120.300 0.138 0.000 2.576 339 Y HA 0.861 5.411 4.550 0.000 0.000 0.346 339 Y C -1.133 174.817 175.900 0.083 0.000 1.018 339 Y CA -1.305 56.865 58.100 0.115 0.000 1.050 339 Y CB 1.353 39.887 38.460 0.123 0.000 1.280 339 Y HN 0.486 nan 8.280 nan 0.000 0.474 340 Q N 2.452 122.429 119.800 0.295 0.000 2.331 340 Q HA 0.669 5.009 4.340 0.000 0.000 0.272 340 Q C -1.784 174.388 176.000 0.287 0.000 1.062 340 Q CA -0.559 55.376 55.803 0.220 0.000 0.806 340 Q CB 3.084 31.872 28.738 0.084 0.000 1.312 340 Q HN 0.718 nan 8.270 nan 0.000 0.431 341 I N 2.635 123.359 120.570 0.258 0.000 2.474 341 I HA 0.683 4.853 4.170 0.000 0.000 0.294 341 I C -0.969 175.217 176.117 0.116 0.000 1.005 341 I CA -0.872 60.468 61.300 0.068 0.000 1.113 341 I CB 0.927 38.937 38.000 0.016 0.000 1.289 341 I HN 0.608 nan 8.210 nan 0.000 0.436 342 Y N 2.349 122.580 120.300 -0.115 0.000 2.656 342 Y HA 0.535 5.085 4.550 0.000 0.000 0.334 342 Y C -0.258 175.579 175.900 -0.104 0.000 1.179 342 Y CA -0.976 57.077 58.100 -0.079 0.000 1.050 342 Y CB 0.905 39.329 38.460 -0.060 0.000 1.308 342 Y HN 0.506 nan 8.280 nan 0.000 0.456 343 Q N 0.382 120.192 119.800 0.015 0.000 2.499 343 Q HA 0.211 4.551 4.340 0.000 0.000 0.213 343 Q C -0.723 175.349 176.000 0.119 0.000 0.929 343 Q CA 0.276 56.056 55.803 -0.038 0.000 0.904 343 Q CB 0.738 29.465 28.738 -0.018 0.000 1.052 343 Q HN 0.791 nan 8.270 nan 0.000 0.589 344 E N 2.861 123.167 120.200 0.177 0.000 2.249 344 E HA 0.197 4.547 4.350 0.000 0.000 0.280 344 E C -2.487 174.254 176.600 0.236 0.000 1.016 344 E CA -2.317 54.185 56.400 0.170 0.000 0.830 344 E CB 0.853 30.616 29.700 0.106 0.000 1.081 344 E HN 0.034 nan 8.360 nan 0.000 0.395 345 P HA -0.156 nan 4.420 nan 0.000 0.259 345 P C -0.249 177.174 177.300 0.205 0.000 1.163 345 P CA 0.621 63.809 63.100 0.147 0.000 0.760 345 P CB 0.101 31.905 31.700 0.175 0.000 0.762 346 F N -0.240 119.546 119.950 -0.272 0.000 2.890 346 F HA -0.286 4.241 4.527 0.000 0.000 0.346 346 F C 1.410 177.151 175.800 -0.098 0.000 0.660 346 F CA 2.016 59.900 58.000 -0.194 0.000 1.091 346 F CB -2.435 36.483 39.000 -0.137 0.000 1.535 346 F HN 0.420 nan 8.300 nan 0.000 0.314 347 K N 0.813 121.264 120.400 0.086 0.000 2.518 347 K HA 0.425 4.745 4.320 0.000 0.000 0.244 347 K C 0.269 176.933 176.600 0.106 0.000 1.232 347 K CA -0.201 56.142 56.287 0.092 0.000 1.189 347 K CB -0.588 31.978 32.500 0.109 0.000 1.737 347 K HN 0.246 nan 8.250 nan 0.000 0.333 348 N N 1.171 119.898 118.700 0.045 0.000 2.223 348 N HA -0.065 4.675 4.740 0.000 0.000 0.271 348 N C 0.914 176.525 175.510 0.170 0.000 1.315 348 N CA -0.160 52.934 53.050 0.073 0.000 0.835 348 N CB 0.791 39.265 38.487 -0.022 0.000 1.066 348 N HN 0.432 nan 8.380 nan 0.000 0.486 349 L N 3.059 124.430 121.223 0.247 0.000 2.221 349 L HA 0.317 4.657 4.340 0.000 0.000 0.202 349 L C 0.522 177.695 176.870 0.505 0.000 1.074 349 L CA 1.560 56.608 54.840 0.347 0.000 0.795 349 L CB -0.205 41.980 42.059 0.211 0.000 0.960 349 L HN 0.535 nan 8.230 nan 0.000 0.458 350 K N -1.118 119.514 120.400 0.388 0.000 2.818 350 K HA 0.284 4.604 4.320 0.000 0.000 0.287 350 K C -1.330 175.418 176.600 0.247 0.000 1.061 350 K CA 0.290 56.825 56.287 0.413 0.000 0.858 350 K CB 0.895 33.680 32.500 0.475 0.000 1.456 350 K HN 0.103 nan 8.250 nan 0.000 0.364 351 T N -1.205 113.426 114.554 0.129 0.000 2.864 351 T HA 0.940 5.290 4.350 0.000 0.000 0.289 351 T C 0.122 174.634 174.700 -0.313 0.000 1.082 351 T CA -0.229 61.822 62.100 -0.082 0.000 1.009 351 T CB 2.297 71.100 68.868 -0.109 0.000 1.234 351 T HN 0.767 nan 8.240 nan 0.000 0.526 352 G N 0.145 108.403 108.800 -0.904 0.000 2.495 352 G HA2 0.621 4.581 3.960 0.000 0.000 0.294 352 G HA3 0.621 4.581 3.960 0.000 0.000 0.294 352 G C -2.207 172.181 174.900 -0.853 0.000 1.397 352 G CA -1.112 43.468 45.100 -0.868 0.000 0.790 352 G HN 0.980 nan 8.290 nan 0.000 0.486 353 K N -1.289 118.973 120.400 -0.230 0.000 2.469 353 K HA 0.760 5.080 4.320 0.000 0.000 0.254 353 K C -1.761 175.012 176.600 0.288 0.000 0.939 353 K CA -1.055 55.266 56.287 0.058 0.000 0.812 353 K CB 2.587 35.107 32.500 0.033 0.000 1.301 353 K HN 0.711 nan 8.250 nan 0.000 0.433 354 Y N 0.886 121.308 120.300 0.205 0.000 2.499 354 Y HA 0.751 5.301 4.550 0.000 0.000 0.347 354 Y C -1.735 174.245 175.900 0.134 0.000 0.987 354 Y CA -0.900 57.289 58.100 0.148 0.000 1.044 354 Y CB 2.252 40.773 38.460 0.102 0.000 1.245 354 Y HN 0.962 nan 8.280 nan 0.000 0.461 355 A N 5.112 127.479 122.820 -0.755 0.000 2.459 355 A HA 0.627 4.947 4.320 0.000 0.000 0.296 355 A C -1.631 175.524 177.584 -0.715 0.000 1.039 355 A CA -0.931 50.752 52.037 -0.590 0.000 0.698 355 A CB 1.224 20.105 19.000 -0.199 0.000 1.261 355 A HN 0.698 nan 8.150 nan 0.000 0.405 356 R N 2.818 123.007 120.500 -0.517 0.000 2.419 356 R HA 0.491 4.831 4.340 0.000 0.000 0.305 356 R C -0.333 175.890 176.300 -0.129 0.000 1.242 356 R CA 0.073 56.014 56.100 -0.265 0.000 1.105 356 R CB -0.252 29.973 30.300 -0.126 0.000 1.116 356 R HN 0.695 nan 8.270 nan 0.000 0.523 357 M N 2.336 121.875 119.600 -0.101 0.000 2.753 357 M HA 0.372 4.852 4.480 0.000 0.000 0.299 357 M C 0.786 177.065 176.300 -0.034 0.000 1.219 357 M CA -0.757 54.509 55.300 -0.058 0.000 0.900 357 M CB 1.533 34.102 32.600 -0.051 0.000 1.628 357 M HN 0.597 nan 8.290 nan 0.000 0.502 358 R N -1.244 119.241 120.500 -0.024 0.000 4.115 358 R HA -0.188 4.152 4.340 0.000 0.000 0.417 358 R C 0.513 176.800 176.300 -0.021 0.000 0.756 358 R CA 1.742 57.834 56.100 -0.014 0.000 1.709 358 R CB -2.683 27.615 30.300 -0.004 0.000 2.307 358 R HN 0.951 nan 8.270 nan 0.000 0.451 359 G N -1.407 107.371 108.800 -0.037 0.000 2.535 359 G HA2 0.755 4.715 3.960 0.000 0.000 0.303 359 G HA3 0.755 4.715 3.960 0.000 0.000 0.303 359 G C -0.719 174.108 174.900 -0.121 0.000 1.237 359 G CA 0.065 45.123 45.100 -0.071 0.000 0.986 359 G HN 0.498 nan 8.290 nan 0.000 0.494 360 A N -1.157 121.500 122.820 -0.271 0.000 2.583 360 A HA 0.735 5.055 4.320 0.000 0.000 0.289 360 A C -0.328 176.876 177.584 -0.633 0.000 1.151 360 A CA -0.344 51.483 52.037 -0.350 0.000 0.695 360 A CB 0.451 19.306 19.000 -0.243 0.000 1.290 360 A HN 1.952 nan 8.150 nan 0.000 0.419 361 H N -0.666 118.428 119.070 0.040 0.000 2.343 361 H HA -0.111 4.445 4.556 0.000 0.000 0.285 361 H C -0.981 174.379 175.328 0.055 0.000 0.784 361 H CA 1.076 57.150 56.048 0.043 0.000 0.935 361 H CB -2.090 27.689 29.762 0.028 0.000 1.522 361 H HN 0.678 nan 8.280 nan 0.000 0.276 362 T N 3.571 118.193 114.554 0.113 0.000 2.923 362 T HA 0.186 4.536 4.350 0.000 0.000 0.311 362 T C 0.376 175.112 174.700 0.059 0.000 1.183 362 T CA -0.934 61.216 62.100 0.082 0.000 1.020 362 T CB 2.246 71.138 68.868 0.040 0.000 1.165 362 T HN 0.636 nan 8.240 nan 0.000 0.482 363 N N 1.248 119.947 118.700 -0.001 0.000 2.441 363 N HA -0.026 4.715 4.740 0.000 0.000 0.251 363 N C 0.621 176.045 175.510 -0.143 0.000 1.242 363 N CA 0.233 53.207 53.050 -0.126 0.000 0.898 363 N CB 1.180 39.442 38.487 -0.374 0.000 1.100 363 N HN 0.627 nan 8.380 nan 0.000 0.443 364 D N 2.287 122.627 120.400 -0.100 0.000 2.144 364 D HA -0.098 4.542 4.640 0.000 0.000 0.199 364 D C 1.740 177.973 176.300 -0.112 0.000 0.984 364 D CA 0.892 54.916 54.000 0.040 0.000 0.834 364 D CB 0.263 41.125 40.800 0.104 0.000 0.955 364 D HN 0.341 nan 8.370 nan 0.000 0.465 365 V N 0.716 120.355 119.914 -0.459 0.000 2.270 365 V HA -0.214 3.907 4.120 0.000 0.000 0.245 365 V C 2.781 178.527 176.094 -0.579 0.000 1.043 365 V CA 2.456 64.368 62.300 -0.648 0.000 1.014 365 V CB -0.976 30.075 31.823 -1.286 0.000 0.645 365 V HN 0.337 nan 8.190 nan 0.000 0.447 366 K N -0.233 119.785 120.400 -0.636 0.000 2.089 366 K HA -0.341 3.979 4.320 0.000 0.000 0.210 366 K C 1.937 178.408 176.600 -0.216 0.000 1.048 366 K CA 2.446 58.572 56.287 -0.269 0.000 0.926 366 K CB -0.907 31.495 32.500 -0.164 0.000 0.714 366 K HN 0.713 nan 8.250 nan 0.000 0.448 367 Q N -0.869 118.782 119.800 -0.247 0.000 1.990 367 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 367 Q C 2.324 177.935 176.000 -0.648 0.000 0.980 367 Q CA 1.141 56.756 55.803 -0.313 0.000 0.832 367 Q CB -0.309 28.277 28.738 -0.253 0.000 0.897 367 Q HN 0.431 nan 8.270 nan 0.000 0.427 368 L N 1.079 121.813 121.223 -0.816 0.000 2.034 368 L HA -0.250 4.090 4.340 0.000 0.000 0.217 368 L C 2.059 178.605 176.870 -0.540 0.000 1.077 368 L CA 2.258 56.597 54.840 -0.835 0.000 0.769 368 L CB -1.059 40.751 42.059 -0.416 0.000 0.890 368 L HN 0.208 nan 8.230 nan 0.000 0.435 369 T N -0.798 113.540 114.554 -0.360 0.000 2.737 369 T HA -0.173 4.177 4.350 0.000 0.000 0.265 369 T C 1.685 176.182 174.700 -0.338 0.000 1.038 369 T CA 1.545 63.491 62.100 -0.257 0.000 1.144 369 T CB -0.328 68.551 68.868 0.017 0.000 0.866 369 T HN 0.473 nan 8.240 nan 0.000 0.434 370 E N 1.194 121.189 120.200 -0.341 0.000 2.130 370 E HA -0.157 4.193 4.350 0.000 0.000 0.196 370 E C 2.530 178.686 176.600 -0.739 0.000 0.998 370 E CA 1.040 57.174 56.400 -0.442 0.000 0.806 370 E CB -0.270 29.236 29.700 -0.323 0.000 0.738 370 E HN 0.511 nan 8.360 nan 0.000 0.459 371 A N 0.932 123.311 122.820 -0.735 0.000 1.845 371 A HA -0.171 4.149 4.320 0.000 0.000 0.215 371 A C 2.537 179.844 177.584 -0.461 0.000 1.195 371 A CA 1.426 53.076 52.037 -0.645 0.000 0.616 371 A CB -0.896 17.820 19.000 -0.472 0.000 0.832 371 A HN 0.130 nan 8.150 nan 0.000 0.443 372 V N 0.092 119.737 119.914 -0.448 0.000 2.313 372 V HA -0.367 3.753 4.120 0.000 0.000 0.253 372 V C 2.754 178.592 176.094 -0.427 0.000 1.070 372 V CA 2.641 64.625 62.300 -0.527 0.000 1.057 372 V CB -0.895 30.466 31.823 -0.771 0.000 0.653 372 V HN 0.706 nan 8.190 nan 0.000 0.450 373 Q N 0.722 120.289 119.800 -0.390 0.000 1.921 373 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 373 Q C 2.266 178.118 176.000 -0.245 0.000 0.994 373 Q CA 2.490 58.121 55.803 -0.287 0.000 0.857 373 Q CB -0.635 27.944 28.738 -0.264 0.000 0.925 373 Q HN 0.601 nan 8.270 nan 0.000 0.421 374 K N -0.501 119.713 120.400 -0.311 0.000 2.127 374 K HA -0.256 4.064 4.320 0.000 0.000 0.212 374 K C 1.948 178.427 176.600 -0.202 0.000 1.050 374 K CA 2.074 58.222 56.287 -0.231 0.000 0.929 374 K CB -0.454 31.898 32.500 -0.246 0.000 0.715 374 K HN 0.319 nan 8.250 nan 0.000 0.457 375 I N 0.236 120.643 120.570 -0.271 0.000 2.110 375 I HA -0.279 3.891 4.170 0.000 0.000 0.236 375 I C 2.324 178.415 176.117 -0.044 0.000 1.068 375 I CA 1.745 62.895 61.300 -0.251 0.000 1.333 375 I CB -0.678 37.200 38.000 -0.203 0.000 1.054 375 I HN 0.243 nan 8.210 nan 0.000 0.402 376 T N 0.397 114.982 114.554 0.050 0.000 2.564 376 T HA -0.294 4.056 4.350 0.000 0.000 0.264 376 T C 1.886 176.593 174.700 0.010 0.000 1.100 376 T CA 2.635 64.778 62.100 0.072 0.000 1.171 376 T CB -0.716 68.139 68.868 -0.021 0.000 0.863 376 T HN 0.413 nan 8.240 nan 0.000 0.430 377 T N 1.298 115.829 114.554 -0.039 0.000 2.624 377 T HA -0.199 4.151 4.350 0.000 0.000 0.268 377 T C 1.895 176.561 174.700 -0.057 0.000 1.041 377 T CA 1.851 63.924 62.100 -0.044 0.000 1.159 377 T CB -0.413 68.420 68.868 -0.058 0.000 0.863 377 T HN 0.558 nan 8.240 nan 0.000 0.434 378 E N 0.398 120.553 120.200 -0.075 0.000 2.077 378 E HA -0.131 4.219 4.350 0.000 0.000 0.193 378 E C 2.457 178.970 176.600 -0.145 0.000 0.989 378 E CA 1.188 57.518 56.400 -0.118 0.000 0.800 378 E CB -0.059 29.575 29.700 -0.110 0.000 0.746 378 E HN 0.375 nan 8.360 nan 0.000 0.452 379 S N 0.691 116.392 115.700 0.002 0.000 2.359 379 S HA -0.212 4.259 4.470 0.000 0.000 0.222 379 S C 1.979 176.622 174.600 0.071 0.000 1.038 379 S CA 1.478 59.798 58.200 0.199 0.000 1.051 379 S CB -0.349 62.991 63.200 0.233 0.000 0.944 379 S HN 0.281 nan 8.310 nan 0.000 0.433 380 I N 1.195 121.783 120.570 0.029 0.000 2.163 380 I HA -0.176 3.994 4.170 0.000 0.000 0.243 380 I C 2.203 178.275 176.117 -0.075 0.000 1.085 380 I CA 0.944 62.245 61.300 0.002 0.000 1.347 380 I CB -0.521 37.483 38.000 0.007 0.000 1.044 380 I HN 0.130 nan 8.210 nan 0.000 0.408 381 V N 0.892 120.735 119.914 -0.119 0.000 2.392 381 V HA -0.279 3.842 4.120 0.000 0.000 0.249 381 V C 2.101 178.041 176.094 -0.258 0.000 1.059 381 V CA 1.946 64.154 62.300 -0.154 0.000 1.051 381 V CB -0.388 31.346 31.823 -0.149 0.000 0.658 381 V HN 0.354 nan 8.190 nan 0.000 0.455 382 I N -2.181 118.118 120.570 -0.452 0.000 2.499 382 I HA -0.044 4.127 4.170 0.000 0.000 0.243 382 I C 2.033 177.698 176.117 -0.754 0.000 1.085 382 I CA 1.006 61.840 61.300 -0.778 0.000 1.422 382 I CB -0.224 36.917 38.000 -1.431 0.000 1.165 382 I HN 0.310 nan 8.210 nan 0.000 0.440 383 W N 0.937 122.103 121.300 -0.224 0.000 3.211 383 W HA 0.360 5.020 4.660 0.000 0.000 0.292 383 W C 1.247 177.667 176.519 -0.164 0.000 1.268 383 W CA 0.563 57.726 57.345 -0.303 0.000 1.702 383 W CB -0.528 28.598 29.460 -0.557 0.000 1.092 383 W HN 0.345 nan 8.180 nan 0.000 0.643 384 G N 2.365 111.181 108.800 0.027 0.000 2.273 384 G HA2 -0.322 3.638 3.960 0.000 0.000 0.280 384 G HA3 -0.322 3.638 3.960 0.000 0.000 0.280 384 G C -0.031 174.915 174.900 0.076 0.000 1.047 384 G CA 1.049 46.171 45.100 0.036 0.000 0.869 384 G HN 0.302 nan 8.290 nan 0.000 0.502 385 K N -0.651 119.814 120.400 0.109 0.000 2.556 385 K HA 0.654 4.974 4.320 0.000 0.000 0.274 385 K C -0.085 176.571 176.600 0.093 0.000 0.966 385 K CA -0.234 56.109 56.287 0.094 0.000 0.865 385 K CB 1.286 33.839 32.500 0.087 0.000 1.444 385 K HN 0.321 nan 8.250 nan 0.000 0.433 386 T N 0.907 115.503 114.554 0.070 0.000 2.767 386 T HA 0.511 4.861 4.350 0.000 0.000 0.284 386 T C -2.261 172.452 174.700 0.021 0.000 0.973 386 T CA -1.594 60.557 62.100 0.084 0.000 0.996 386 T CB 1.140 70.075 68.868 0.111 0.000 0.927 386 T HN 0.328 nan 8.240 nan 0.000 0.456 387 P HA 0.339 nan 4.420 nan 0.000 0.276 387 P C -0.609 176.550 177.300 -0.235 0.000 1.244 387 P CA -0.770 62.171 63.100 -0.266 0.000 0.801 387 P CB 0.885 32.277 31.700 -0.514 0.000 1.006 388 K N 1.663 121.920 120.400 -0.239 0.000 2.368 388 K HA 0.251 4.572 4.320 0.000 0.000 0.282 388 K C -1.167 175.296 176.600 -0.228 0.000 1.035 388 K CA 0.133 56.348 56.287 -0.121 0.000 0.973 388 K CB -0.519 31.914 32.500 -0.112 0.000 0.957 388 K HN 0.199 nan 8.250 nan 0.000 0.474 389 F N 3.974 123.894 119.950 -0.051 0.000 2.410 389 F HA 0.344 4.871 4.527 0.000 0.000 0.349 389 F C 0.465 176.288 175.800 0.037 0.000 1.117 389 F CA -0.443 57.541 58.000 -0.028 0.000 1.104 389 F CB 1.331 40.301 39.000 -0.050 0.000 1.122 389 F HN 0.198 nan 8.300 nan 0.000 0.483 390 K N 5.686 126.163 120.400 0.129 0.000 2.389 390 K HA 0.530 4.850 4.320 0.000 0.000 0.261 390 K C -1.372 175.325 176.600 0.161 0.000 1.014 390 K CA -0.507 55.865 56.287 0.142 0.000 0.920 390 K CB 1.064 33.620 32.500 0.093 0.000 1.149 390 K HN 0.542 nan 8.250 nan 0.000 0.444 391 L N 1.548 122.881 121.223 0.185 0.000 2.409 391 L HA 0.663 5.003 4.340 0.000 0.000 0.262 391 L C -2.528 174.446 176.870 0.173 0.000 0.992 391 L CA -2.177 52.746 54.840 0.138 0.000 0.817 391 L CB 1.719 43.795 42.059 0.028 0.000 1.350 391 L HN 0.205 nan 8.230 nan 0.000 0.411 392 P HA 0.356 nan 4.420 nan 0.000 0.252 392 P C -0.808 176.679 177.300 0.310 0.000 1.727 392 P CA 0.404 63.636 63.100 0.221 0.000 1.134 392 P CB 0.508 32.282 31.700 0.123 0.000 1.876 393 I N 1.302 122.142 120.570 0.451 0.000 2.731 393 I HA 0.127 4.297 4.170 0.000 0.000 0.289 393 I C -0.858 175.184 176.117 -0.125 0.000 1.399 393 I CA -0.710 60.644 61.300 0.090 0.000 1.048 393 I CB 2.451 40.363 38.000 -0.146 0.000 1.345 393 I HN -0.010 nan 8.210 nan 0.000 0.425 394 Q N 6.198 125.807 119.800 -0.318 0.000 2.332 394 Q HA 0.067 4.407 4.340 0.000 0.000 0.263 394 Q C 0.584 176.609 176.000 0.042 0.000 0.979 394 Q CA 0.002 55.587 55.803 -0.364 0.000 0.885 394 Q CB 1.407 29.964 28.738 -0.300 0.000 1.218 394 Q HN 0.623 nan 8.270 nan 0.000 0.405 395 K N 2.157 122.691 120.400 0.223 0.000 2.032 395 K HA -0.272 4.048 4.320 0.000 0.000 0.209 395 K C 1.558 178.379 176.600 0.368 0.000 1.048 395 K CA 1.760 58.359 56.287 0.520 0.000 0.927 395 K CB 0.186 32.871 32.500 0.308 0.000 0.712 395 K HN 0.463 nan 8.250 nan 0.000 0.441 396 E N 0.290 120.589 120.200 0.166 0.000 2.049 396 E HA -0.186 4.164 4.350 0.000 0.000 0.198 396 E C 1.848 178.507 176.600 0.097 0.000 1.007 396 E CA 2.470 58.932 56.400 0.104 0.000 0.809 396 E CB -0.622 29.096 29.700 0.029 0.000 0.749 396 E HN 0.562 nan 8.360 nan 0.000 0.450 397 T N -1.183 113.407 114.554 0.060 0.000 2.665 397 T HA -0.220 4.130 4.350 0.000 0.000 0.268 397 T C 1.890 176.662 174.700 0.121 0.000 1.035 397 T CA 1.518 63.633 62.100 0.024 0.000 1.151 397 T CB -1.074 67.755 68.868 -0.065 0.000 0.862 397 T HN 0.503 nan 8.240 nan 0.000 0.438 398 W N 2.624 123.931 121.300 0.011 0.000 2.354 398 W HA -0.142 4.518 4.660 0.000 0.000 0.315 398 W C 1.873 178.571 176.519 0.298 0.000 1.206 398 W CA 1.562 58.962 57.345 0.092 0.000 1.290 398 W CB -0.284 29.156 29.460 -0.034 0.000 1.152 398 W HN 0.243 nan 8.180 nan 0.000 0.489 399 E N 0.346 120.709 120.200 0.272 0.000 2.035 399 E HA -0.279 4.072 4.350 0.000 0.000 0.204 399 E C 2.117 178.559 176.600 -0.263 0.000 1.025 399 E CA 3.065 59.491 56.400 0.043 0.000 0.835 399 E CB -1.391 28.361 29.700 0.088 0.000 0.764 399 E HN 0.422 nan 8.360 nan 0.000 0.457 400 T N -1.070 113.408 114.554 -0.127 0.000 2.822 400 T HA -0.202 4.148 4.350 0.000 0.000 0.270 400 T C 1.690 176.327 174.700 -0.105 0.000 1.064 400 T CA 1.270 63.284 62.100 -0.143 0.000 1.131 400 T CB -0.655 68.179 68.868 -0.057 0.000 0.858 400 T HN 0.426 nan 8.240 nan 0.000 0.483 401 W N 1.233 122.374 121.300 -0.265 0.000 2.352 401 W HA -0.147 4.513 4.660 0.000 0.000 0.322 401 W C 2.156 178.549 176.519 -0.210 0.000 1.208 401 W CA 1.116 58.305 57.345 -0.260 0.000 1.286 401 W CB -0.629 28.629 29.460 -0.336 0.000 1.167 401 W HN 0.479 nan 8.180 nan 0.000 0.469 402 W N 2.313 123.232 121.300 -0.635 0.000 2.392 402 W HA -0.095 4.565 4.660 0.000 0.000 0.279 402 W C 1.887 178.174 176.519 -0.386 0.000 1.225 402 W CA 2.393 59.357 57.345 -0.636 0.000 1.233 402 W CB -1.036 28.080 29.460 -0.573 0.000 1.122 402 W HN -0.308 nan 8.180 nan 0.000 0.561 403 T N 0.490 114.604 114.554 -0.734 0.000 2.951 403 T HA -0.177 4.173 4.350 0.000 0.000 0.268 403 T C 1.610 176.099 174.700 -0.351 0.000 1.073 403 T CA 1.799 63.502 62.100 -0.661 0.000 1.134 403 T CB -0.139 68.344 68.868 -0.641 0.000 0.884 403 T HN 0.474 nan 8.240 nan 0.000 0.479 404 E N -0.693 119.322 120.200 -0.309 0.000 2.201 404 E HA 0.009 4.359 4.350 0.000 0.000 0.193 404 E C 0.344 176.812 176.600 -0.220 0.000 0.957 404 E CA -0.179 56.097 56.400 -0.207 0.000 0.858 404 E CB 0.078 29.700 29.700 -0.130 0.000 0.816 404 E HN 0.396 nan 8.360 nan 0.000 0.475 405 Y N 1.250 121.166 120.300 -0.640 0.000 2.459 405 Y HA -0.139 4.411 4.550 0.000 0.000 0.349 405 Y C 1.260 176.938 175.900 -0.371 0.000 1.266 405 Y CA -0.084 57.568 58.100 -0.747 0.000 1.483 405 Y CB 0.258 37.805 38.460 -1.523 0.000 1.362 405 Y HN 0.161 nan 8.280 nan 0.000 0.628 406 W N 1.991 122.635 121.300 -1.093 0.000 2.601 406 W HA 0.112 4.772 4.660 0.000 0.000 0.292 406 W C 0.097 176.178 176.519 -0.729 0.000 1.153 406 W CA 0.291 57.184 57.345 -0.754 0.000 1.448 406 W CB -0.872 28.246 29.460 -0.570 0.000 1.113 406 W HN 0.522 nan 8.180 nan 0.000 0.548 407 Q N 2.218 120.704 119.800 -2.190 0.000 2.349 407 Q HA 0.320 4.660 4.340 0.000 0.000 0.287 407 Q C -0.141 175.533 176.000 -0.545 0.000 1.044 407 Q CA 0.181 55.165 55.803 -1.365 0.000 0.918 407 Q CB 0.908 28.692 28.738 -1.590 0.000 1.242 407 Q HN 0.184 nan 8.270 nan 0.000 0.405 408 A N 3.292 125.962 122.820 -0.250 0.000 2.310 408 A HA 0.677 4.997 4.320 0.000 0.000 0.299 408 A C -0.379 177.166 177.584 -0.065 0.000 1.147 408 A CA 0.063 52.035 52.037 -0.109 0.000 0.818 408 A CB 0.997 19.964 19.000 -0.054 0.000 1.096 408 A HN 0.867 nan 8.150 nan 0.000 0.495 409 T N -1.743 112.790 114.554 -0.034 0.000 2.681 409 T HA 0.714 5.064 4.350 0.000 0.000 0.296 409 T C -1.045 173.748 174.700 0.154 0.000 1.157 409 T CA -0.651 61.473 62.100 0.039 0.000 1.025 409 T CB 1.354 70.257 68.868 0.057 0.000 1.441 409 T HN 1.130 nan 8.240 nan 0.000 0.504 410 W N 0.270 121.524 121.300 -0.077 0.000 3.473 410 W HA 0.546 5.206 4.660 0.000 0.000 0.324 410 W C -1.995 174.486 176.519 -0.063 0.000 1.099 410 W CA -1.031 56.264 57.345 -0.083 0.000 1.277 410 W CB 0.844 30.241 29.460 -0.105 0.000 1.216 410 W HN 0.975 nan 8.180 nan 0.000 0.423 411 I N 7.116 127.276 120.570 -0.684 0.000 2.330 411 I HA 0.467 4.637 4.170 0.000 0.000 0.286 411 I C -1.378 174.168 176.117 -0.952 0.000 1.025 411 I CA -2.129 58.706 61.300 -0.774 0.000 1.197 411 I CB 0.698 38.166 38.000 -0.886 0.000 1.358 411 I HN 0.240 nan 8.210 nan 0.000 0.467 412 P HA -0.002 nan 4.420 nan 0.000 0.323 412 P C 0.006 177.176 177.300 -0.218 0.000 1.374 412 P CA -0.140 62.676 63.100 -0.473 0.000 0.798 412 P CB 0.308 31.906 31.700 -0.171 0.000 1.763 413 E N 0.143 120.297 120.200 -0.077 0.000 2.585 413 E HA 0.009 4.359 4.350 0.000 0.000 0.252 413 E C -0.484 176.161 176.600 0.075 0.000 0.981 413 E CA 0.652 57.015 56.400 -0.062 0.000 0.943 413 E CB -0.111 29.582 29.700 -0.011 0.000 0.923 413 E HN 0.367 nan 8.360 nan 0.000 0.486 414 W N 2.773 123.997 121.300 -0.127 0.000 3.372 414 W HA 0.580 5.241 4.660 0.000 0.000 0.315 414 W C -1.215 175.266 176.519 -0.064 0.000 1.223 414 W CA -0.846 56.441 57.345 -0.097 0.000 1.202 414 W CB 0.766 30.078 29.460 -0.247 0.000 1.367 414 W HN 0.420 nan 8.180 nan 0.000 0.531 415 E N 1.957 122.336 120.200 0.299 0.000 2.312 415 E HA 0.467 4.817 4.350 0.000 0.000 0.267 415 E C -1.421 175.438 176.600 0.432 0.000 0.894 415 E CA -0.897 55.630 56.400 0.211 0.000 0.773 415 E CB 2.671 32.419 29.700 0.079 0.000 1.241 415 E HN 0.246 nan 8.360 nan 0.000 0.432 416 F N 2.638 122.717 119.950 0.215 0.000 2.490 416 F HA 0.429 4.956 4.527 0.000 0.000 0.336 416 F C -0.646 175.229 175.800 0.124 0.000 1.178 416 F CA -0.123 57.996 58.000 0.200 0.000 1.301 416 F CB 0.835 39.932 39.000 0.162 0.000 1.175 416 F HN 0.189 nan 8.300 nan 0.000 0.593 417 V N 3.473 123.025 119.914 -0.604 0.000 3.120 417 V HA 0.271 4.391 4.120 0.000 0.000 0.303 417 V C -1.355 174.242 176.094 -0.827 0.000 1.238 417 V CA -1.141 60.831 62.300 -0.545 0.000 1.008 417 V CB 2.679 34.410 31.823 -0.152 0.000 1.064 417 V HN 0.756 nan 8.190 nan 0.000 0.434 418 N N 1.011 119.418 118.700 -0.488 0.000 2.400 418 N HA 0.839 5.579 4.740 0.000 0.000 0.288 418 N C -1.220 174.206 175.510 -0.139 0.000 1.024 418 N CA -0.265 52.592 53.050 -0.320 0.000 0.894 418 N CB 1.906 40.258 38.487 -0.225 0.000 1.173 418 N HN 0.744 nan 8.380 nan 0.000 0.487 419 T N 1.608 116.118 114.554 -0.072 0.000 3.291 419 T HA 0.193 4.543 4.350 0.000 0.000 0.344 419 T C -2.114 172.586 174.700 -0.001 0.000 1.293 419 T CA -0.686 61.394 62.100 -0.033 0.000 1.108 419 T CB 1.848 70.695 68.868 -0.034 0.000 1.231 419 T HN 0.155 nan 8.240 nan 0.000 0.474 420 P HA -0.142 nan 4.420 nan 0.000 0.225 420 P C -1.576 175.745 177.300 0.035 0.000 1.154 420 P CA 1.460 64.572 63.100 0.020 0.000 0.933 420 P CB -0.951 30.751 31.700 0.003 0.000 0.790 421 P HA 0.049 nan 4.420 nan 0.000 0.238 421 P C -0.194 177.121 177.300 0.026 0.000 1.714 421 P CA -0.008 63.089 63.100 -0.005 0.000 0.908 421 P CB -0.706 30.939 31.700 -0.092 0.000 1.893 422 L N 1.605 122.880 121.223 0.086 0.000 2.562 422 L HA 0.028 4.368 4.340 0.000 0.000 0.271 422 L C -0.001 176.914 176.870 0.074 0.000 1.167 422 L CA 0.171 55.074 54.840 0.105 0.000 0.917 422 L CB 0.349 42.492 42.059 0.140 0.000 1.187 422 L HN -0.124 nan 8.230 nan 0.000 0.482 423 V N 5.562 125.503 119.914 0.044 0.000 2.508 423 V HA 0.646 4.766 4.120 0.000 0.000 0.281 423 V C 0.631 176.603 176.094 -0.203 0.000 1.041 423 V CA 0.502 62.790 62.300 -0.020 0.000 1.016 423 V CB 0.010 31.888 31.823 0.092 0.000 0.984 423 V HN 0.967 nan 8.190 nan 0.000 0.478 424 K N 4.009 124.104 120.400 -0.509 0.000 2.571 424 K HA 0.783 5.103 4.320 0.000 0.000 0.289 424 K C -1.427 174.554 176.600 -1.032 0.000 1.028 424 K CA -0.741 55.118 56.287 -0.714 0.000 0.895 424 K CB 1.178 33.236 32.500 -0.737 0.000 1.534 424 K HN 0.492 nan 8.250 nan 0.000 0.421 425 L N 2.153 122.937 121.223 -0.732 0.000 2.262 425 L HA 0.384 4.724 4.340 0.000 0.000 0.288 425 L C 0.257 176.841 176.870 -0.476 0.000 1.035 425 L CA -0.546 53.930 54.840 -0.607 0.000 0.820 425 L CB 0.924 42.780 42.059 -0.338 0.000 1.204 425 L HN 0.983 nan 8.230 nan 0.000 0.424 426 W N 2.905 124.201 121.300 -0.007 0.000 2.658 426 W HA 0.027 4.687 4.660 0.000 0.000 0.263 426 W C 0.311 176.946 176.519 0.192 0.000 1.274 426 W CA -0.367 57.040 57.345 0.102 0.000 1.343 426 W CB -0.328 29.229 29.460 0.161 0.000 1.106 426 W HN 0.420 nan 8.180 nan 0.000 0.615 427 Y N -1.689 118.724 120.300 0.187 0.000 2.625 427 Y HA 0.633 5.183 4.550 0.000 0.000 0.338 427 Y C -0.937 175.015 175.900 0.087 0.000 1.123 427 Y CA -2.289 55.888 58.100 0.127 0.000 1.046 427 Y CB 0.978 39.516 38.460 0.130 0.000 1.299 427 Y HN -0.185 nan 8.280 nan 0.000 0.464 428 Q N 2.773 122.700 119.800 0.212 0.000 2.263 428 Q HA 0.373 4.713 4.340 0.000 0.000 0.262 428 Q C -2.148 173.961 176.000 0.182 0.000 0.984 428 Q CA -0.689 55.182 55.803 0.112 0.000 0.813 428 Q CB 2.301 31.070 28.738 0.051 0.000 1.299 428 Q HN 0.911 nan 8.270 nan 0.000 0.428 429 L N 2.882 124.215 121.223 0.183 0.000 2.456 429 L HA 0.164 4.505 4.340 0.000 0.000 0.272 429 L C 0.789 177.742 176.870 0.139 0.000 1.189 429 L CA 0.432 55.365 54.840 0.154 0.000 0.846 429 L CB 0.199 42.328 42.059 0.115 0.000 1.111 429 L HN 0.437 nan 8.230 nan 0.000 0.475 430 E N 3.085 123.386 120.200 0.168 0.000 2.415 430 E HA -0.019 4.331 4.350 0.000 0.000 0.263 430 E C 0.763 177.528 176.600 0.275 0.000 0.995 430 E CA 0.109 56.628 56.400 0.199 0.000 0.915 430 E CB 0.585 30.413 29.700 0.214 0.000 0.951 430 E HN 0.448 nan 8.360 nan 0.000 0.449 431 K N 2.304 122.809 120.400 0.175 0.000 1.984 431 K HA -0.043 4.277 4.320 0.000 0.000 0.209 431 K C 0.509 177.222 176.600 0.188 0.000 1.046 431 K CA 0.865 57.252 56.287 0.166 0.000 0.934 431 K CB 0.067 32.615 32.500 0.079 0.000 0.717 431 K HN 0.410 nan 8.250 nan 0.000 0.438 432 E N 1.910 122.132 120.200 0.038 0.000 2.283 432 E HA 0.219 4.569 4.350 0.000 0.000 0.271 432 E C -2.362 173.992 176.600 -0.410 0.000 1.031 432 E CA -2.516 53.791 56.400 -0.155 0.000 0.868 432 E CB 0.808 30.446 29.700 -0.104 0.000 1.094 432 E HN 0.071 nan 8.360 nan 0.000 0.401 433 P HA 0.054 nan 4.420 nan 0.000 0.267 433 P C -0.027 177.093 177.300 -0.301 0.000 1.200 433 P CA 0.237 62.750 63.100 -0.979 0.000 0.772 433 P CB 0.479 31.694 31.700 -0.809 0.000 0.855 434 I N 2.297 122.803 120.570 -0.107 0.000 2.496 434 I HA -0.019 4.151 4.170 0.000 0.000 0.285 434 I C 2.094 178.198 176.117 -0.023 0.000 1.080 434 I CA -0.473 60.814 61.300 -0.022 0.000 1.404 434 I CB 0.849 38.874 38.000 0.042 0.000 1.403 434 I HN 0.194 nan 8.210 nan 0.000 0.539 435 V N 2.848 122.751 119.914 -0.018 0.000 2.323 435 V HA 0.019 4.139 4.120 0.000 0.000 0.244 435 V C 1.529 177.631 176.094 0.012 0.000 1.041 435 V CA 1.423 63.717 62.300 -0.009 0.000 1.025 435 V CB -1.006 30.811 31.823 -0.010 0.000 0.656 435 V HN 0.924 nan 8.190 nan 0.000 0.451 436 G N 0.146 108.957 108.800 0.019 0.000 3.949 436 G HA2 0.665 4.625 3.960 0.000 0.000 0.295 436 G HA3 0.665 4.625 3.960 0.000 0.000 0.295 436 G C 0.010 174.935 174.900 0.041 0.000 1.286 436 G CA 0.500 45.617 45.100 0.028 0.000 1.171 436 G HN 0.972 nan 8.290 nan 0.000 0.586 437 A N -0.179 122.672 122.820 0.052 0.000 2.413 437 A HA 0.753 5.073 4.320 0.000 0.000 0.307 437 A C -0.186 177.461 177.584 0.104 0.000 1.087 437 A CA -0.706 51.375 52.037 0.073 0.000 0.750 437 A CB 1.588 20.629 19.000 0.069 0.000 1.296 437 A HN 0.297 nan 8.150 nan 0.000 0.423 438 E N 0.253 120.542 120.200 0.148 0.000 2.404 438 E HA 0.349 4.699 4.350 0.000 0.000 0.261 438 E C -0.620 176.139 176.600 0.266 0.000 1.074 438 E CA 0.164 56.690 56.400 0.210 0.000 0.917 438 E CB 0.556 30.456 29.700 0.332 0.000 0.965 438 E HN 0.567 nan 8.360 nan 0.000 0.433 439 T N 3.526 118.207 114.554 0.212 0.000 2.794 439 T HA 0.363 4.713 4.350 0.000 0.000 0.280 439 T C -0.823 173.979 174.700 0.170 0.000 0.987 439 T CA -0.404 61.806 62.100 0.184 0.000 0.993 439 T CB 0.289 69.242 68.868 0.141 0.000 0.939 439 T HN 0.247 nan 8.240 nan 0.000 0.449 440 F N 2.893 122.818 119.950 -0.042 0.000 2.371 440 F HA 0.362 4.889 4.527 0.000 0.000 0.343 440 F C -0.304 175.503 175.800 0.012 0.000 1.150 440 F CA -1.508 56.496 58.000 0.007 0.000 1.220 440 F CB 0.055 38.974 39.000 -0.134 0.000 1.475 440 F HN 0.558 nan 8.300 nan 0.000 0.521 441 Y N 1.281 121.654 120.300 0.121 0.000 2.729 441 Y HA 0.261 4.811 4.550 0.000 0.000 0.331 441 Y C 0.494 176.486 175.900 0.153 0.000 1.208 441 Y CA -0.030 58.135 58.100 0.108 0.000 1.521 441 Y CB 0.060 38.551 38.460 0.052 0.000 1.233 441 Y HN 0.092 nan 8.280 nan 0.000 0.539 442 V N 3.760 123.813 119.914 0.232 0.000 2.919 442 V HA 0.514 4.634 4.120 0.000 0.000 0.316 442 V C -0.258 175.935 176.094 0.165 0.000 1.077 442 V CA -0.903 61.531 62.300 0.223 0.000 0.977 442 V CB 2.259 34.194 31.823 0.187 0.000 1.039 442 V HN 0.696 nan 8.190 nan 0.000 0.441 443 D N -0.239 120.249 120.400 0.148 0.000 2.615 443 D HA 0.726 5.366 4.640 0.000 0.000 0.267 443 D C -0.659 175.694 176.300 0.089 0.000 1.236 443 D CA 0.044 54.102 54.000 0.098 0.000 0.839 443 D CB 2.863 43.703 40.800 0.066 0.000 1.380 443 D HN 0.953 nan 8.370 nan 0.000 0.433 444 G N -0.715 108.122 108.800 0.061 0.000 2.556 444 G HA2 0.704 4.665 3.960 0.000 0.000 0.294 444 G HA3 0.704 4.665 3.960 0.000 0.000 0.294 444 G C -1.723 173.195 174.900 0.030 0.000 1.516 444 G CA 0.252 45.384 45.100 0.053 0.000 0.824 444 G HN 0.637 nan 8.290 nan 0.000 0.535 445 A N -0.625 122.209 122.820 0.023 0.000 2.483 445 A HA 1.158 5.479 4.320 0.000 0.000 0.306 445 A C -0.858 176.732 177.584 0.011 0.000 1.137 445 A CA 0.065 52.108 52.037 0.010 0.000 0.626 445 A CB 0.902 19.902 19.000 0.000 0.000 1.352 445 A HN 2.736 nan 8.150 nan 0.000 0.508 446 A N -1.630 121.195 122.820 0.008 0.000 2.565 446 A HA 0.670 4.991 4.320 0.000 0.000 0.298 446 A C -0.435 177.155 177.584 0.009 0.000 1.062 446 A CA 0.359 52.402 52.037 0.009 0.000 0.723 446 A CB -0.122 18.882 19.000 0.007 0.000 1.282 446 A HN 2.445 nan 8.150 nan 0.000 0.400 447 N N 1.812 120.518 118.700 0.010 0.000 2.605 447 N HA 0.197 4.937 4.740 0.000 0.000 0.282 447 N C 1.041 176.557 175.510 0.010 0.000 1.206 447 N CA 0.483 53.540 53.050 0.011 0.000 1.074 447 N CB -0.598 37.895 38.487 0.010 0.000 1.434 447 N HN 0.737 nan 8.380 nan 0.000 0.506 448 R N -0.213 120.292 120.500 0.009 0.000 2.227 448 R HA -0.306 4.034 4.340 0.000 0.000 0.259 448 R C 1.601 177.905 176.300 0.007 0.000 1.139 448 R CA 2.306 58.410 56.100 0.007 0.000 0.969 448 R CB -0.089 30.215 30.300 0.008 0.000 0.903 448 R HN 0.736 nan 8.270 nan 0.000 0.452 449 E N 0.006 120.211 120.200 0.009 0.000 2.072 449 E HA -0.118 4.232 4.350 0.000 0.000 0.191 449 E C 1.915 178.520 176.600 0.008 0.000 0.985 449 E CA 1.948 58.352 56.400 0.008 0.000 0.801 449 E CB -0.034 29.671 29.700 0.008 0.000 0.750 449 E HN 0.494 nan 8.360 nan 0.000 0.452 450 T N -3.235 111.324 114.554 0.008 0.000 3.067 450 T HA 0.103 4.453 4.350 0.000 0.000 0.261 450 T C 1.448 176.153 174.700 0.009 0.000 1.110 450 T CA 1.522 63.627 62.100 0.008 0.000 1.113 450 T CB -0.341 68.532 68.868 0.008 0.000 0.917 450 T HN 0.327 nan 8.240 nan 0.000 0.499 451 K N -0.059 120.346 120.400 0.009 0.000 3.529 451 K HA -0.132 4.188 4.320 0.000 0.000 0.313 451 K C 0.325 176.932 176.600 0.011 0.000 1.316 451 K CA 1.450 57.743 56.287 0.009 0.000 0.988 451 K CB -2.951 29.555 32.500 0.010 0.000 1.252 451 K HN 1.053 nan 8.250 nan 0.000 0.438 452 L N -2.268 118.962 121.223 0.011 0.000 2.265 452 L HA 0.865 5.205 4.340 0.000 0.000 0.289 452 L C 0.667 177.545 176.870 0.013 0.000 1.033 452 L CA -0.140 54.707 54.840 0.012 0.000 0.814 452 L CB 1.586 43.651 42.059 0.011 0.000 1.203 452 L HN 0.413 nan 8.230 nan 0.000 0.423 453 G N 2.405 111.215 108.800 0.016 0.000 2.735 453 G HA2 0.729 4.690 3.960 0.000 0.000 0.301 453 G HA3 0.729 4.690 3.960 0.000 0.000 0.301 453 G C -1.249 173.663 174.900 0.021 0.000 1.279 453 G CA -0.993 44.118 45.100 0.018 0.000 1.019 453 G HN 0.557 nan 8.290 nan 0.000 0.497 454 K N -0.407 120.007 120.400 0.023 0.000 2.507 454 K HA 0.614 4.934 4.320 0.000 0.000 0.251 454 K C -0.848 175.774 176.600 0.036 0.000 0.943 454 K CA -0.515 55.787 56.287 0.024 0.000 0.794 454 K CB 2.358 34.867 32.500 0.014 0.000 1.188 454 K HN 0.658 nan 8.250 nan 0.000 0.428 455 A N 1.761 124.610 122.820 0.048 0.000 2.356 455 A HA 0.969 5.289 4.320 0.000 0.000 0.323 455 A C -0.286 177.345 177.584 0.078 0.000 1.119 455 A CA -0.360 51.721 52.037 0.073 0.000 0.790 455 A CB 1.672 20.727 19.000 0.092 0.000 1.273 455 A HN 0.810 nan 8.150 nan 0.000 0.452 456 G N -0.774 108.095 108.800 0.116 0.000 2.340 456 G HA2 0.631 4.591 3.960 0.000 0.000 0.299 456 G HA3 0.631 4.591 3.960 0.000 0.000 0.299 456 G C -1.284 173.754 174.900 0.230 0.000 1.291 456 G CA 0.248 45.415 45.100 0.112 0.000 0.841 456 G HN 2.029 nan 8.290 nan 0.000 0.500 457 Y N -3.203 117.143 120.300 0.077 0.000 2.764 457 Y HA 0.842 5.392 4.550 0.000 0.000 0.331 457 Y C -1.236 174.685 175.900 0.035 0.000 1.280 457 Y CA -1.525 56.633 58.100 0.095 0.000 1.065 457 Y CB 1.279 39.855 38.460 0.193 0.000 1.319 457 Y HN 0.855 nan 8.280 nan 0.000 0.453 458 V N 1.062 121.122 119.914 0.243 0.000 2.969 458 V HA 0.652 4.773 4.120 0.000 0.000 0.304 458 V C -0.643 175.489 176.094 0.065 0.000 1.192 458 V CA -0.155 62.179 62.300 0.058 0.000 0.962 458 V CB 2.128 33.948 31.823 -0.004 0.000 1.045 458 V HN 1.162 nan 8.190 nan 0.000 0.428 459 T N -0.680 113.823 114.554 -0.084 0.000 2.942 459 T HA 0.351 4.701 4.350 0.000 0.000 0.289 459 T C 1.040 175.698 174.700 -0.069 0.000 1.044 459 T CA -0.078 61.903 62.100 -0.198 0.000 1.023 459 T CB 1.372 69.934 68.868 -0.510 0.000 1.123 459 T HN 0.792 nan 8.240 nan 0.000 0.512 460 N N 1.195 119.896 118.700 0.002 0.000 2.091 460 N HA -0.212 4.528 4.740 0.000 0.000 0.193 460 N C 0.706 176.204 175.510 -0.020 0.000 1.021 460 N CA 0.869 53.932 53.050 0.022 0.000 0.862 460 N CB -0.561 37.975 38.487 0.081 0.000 1.018 460 N HN 0.743 nan 8.380 nan 0.000 0.429 461 K N 0.476 120.857 120.400 -0.032 0.000 3.001 461 K HA 0.283 4.603 4.320 0.000 0.000 0.257 461 K C 0.448 177.024 176.600 -0.040 0.000 1.290 461 K CA -0.092 56.179 56.287 -0.026 0.000 1.252 461 K CB 0.047 32.543 32.500 -0.006 0.000 1.656 461 K HN 0.217 nan 8.250 nan 0.000 0.351 462 G N 2.285 111.054 108.800 -0.051 0.000 2.447 462 G HA2 -0.347 3.614 3.960 0.000 0.000 0.293 462 G HA3 -0.347 3.614 3.960 0.000 0.000 0.293 462 G C -0.045 174.822 174.900 -0.055 0.000 0.894 462 G CA 0.406 45.472 45.100 -0.056 0.000 1.066 462 G HN 0.643 nan 8.290 nan 0.000 0.503 463 R N 0.267 120.729 120.500 -0.063 0.000 2.666 463 R HA 0.313 4.653 4.340 0.000 0.000 0.275 463 R C 0.819 177.065 176.300 -0.090 0.000 1.266 463 R CA -0.384 55.695 56.100 -0.035 0.000 1.401 463 R CB 0.224 30.537 30.300 0.021 0.000 1.145 463 R HN 0.605 nan 8.270 nan 0.000 0.581 464 Q N 2.034 121.737 119.800 -0.160 0.000 2.318 464 Q HA 0.333 4.673 4.340 0.000 0.000 0.222 464 Q C -0.757 174.972 176.000 -0.452 0.000 1.003 464 Q CA -0.417 55.204 55.803 -0.302 0.000 0.936 464 Q CB 1.530 30.156 28.738 -0.187 0.000 1.204 464 Q HN 0.315 nan 8.270 nan 0.000 0.524 465 K N -0.231 119.810 120.400 -0.598 0.000 2.636 465 K HA 0.440 4.760 4.320 0.000 0.000 0.268 465 K C -2.230 174.163 176.600 -0.345 0.000 0.958 465 K CA -0.363 55.630 56.287 -0.490 0.000 0.875 465 K CB 1.731 33.834 32.500 -0.661 0.000 1.382 465 K HN 0.414 nan 8.250 nan 0.000 0.405 466 V N 2.794 122.611 119.914 -0.161 0.000 2.891 466 V HA 0.509 4.629 4.120 0.000 0.000 0.304 466 V C -1.303 174.773 176.094 -0.030 0.000 1.171 466 V CA -0.841 61.413 62.300 -0.077 0.000 0.943 466 V CB 2.126 33.910 31.823 -0.064 0.000 1.037 466 V HN 0.523 nan 8.190 nan 0.000 0.427 467 V N 5.719 125.635 119.914 0.003 0.000 2.525 467 V HA 0.500 4.621 4.120 0.000 0.000 0.299 467 V C -2.379 173.729 176.094 0.023 0.000 1.034 467 V CA -1.610 60.700 62.300 0.017 0.000 0.863 467 V CB 2.478 34.321 31.823 0.033 0.000 0.999 467 V HN 0.747 nan 8.190 nan 0.000 0.423 468 P HA 0.448 nan 4.420 nan 0.000 0.274 468 P C -1.228 176.087 177.300 0.025 0.000 1.231 468 P CA -0.152 62.959 63.100 0.018 0.000 0.790 468 P CB 1.384 33.092 31.700 0.012 0.000 0.951 469 L N 1.148 122.386 121.223 0.025 0.000 2.434 469 L HA 0.603 4.943 4.340 0.000 0.000 0.260 469 L C -0.119 176.765 176.870 0.023 0.000 0.983 469 L CA -0.468 54.389 54.840 0.029 0.000 0.820 469 L CB 2.519 44.600 42.059 0.037 0.000 1.361 469 L HN 0.291 nan 8.230 nan 0.000 0.410 470 T N -0.122 114.446 114.554 0.022 0.000 2.912 470 T HA 0.372 4.723 4.350 0.000 0.000 0.299 470 T C -0.147 174.564 174.700 0.018 0.000 1.052 470 T CA -0.556 61.555 62.100 0.018 0.000 0.996 470 T CB 1.591 70.468 68.868 0.016 0.000 1.070 470 T HN 0.666 nan 8.240 nan 0.000 0.465 471 N N 0.766 119.475 118.700 0.016 0.000 2.815 471 N HA -0.156 4.584 4.740 0.000 0.000 0.248 471 N C -0.312 175.208 175.510 0.017 0.000 1.110 471 N CA 1.388 54.447 53.050 0.016 0.000 0.699 471 N CB -1.074 37.422 38.487 0.016 0.000 1.040 471 N HN 1.048 nan 8.380 nan 0.000 0.555 472 T N -4.184 110.380 114.554 0.017 0.000 2.865 472 T HA 0.751 5.101 4.350 0.000 0.000 0.294 472 T C 0.416 175.122 174.700 0.011 0.000 1.119 472 T CA -0.020 62.091 62.100 0.018 0.000 1.007 472 T CB 1.650 70.532 68.868 0.024 0.000 1.225 472 T HN 0.263 nan 8.240 nan 0.000 0.515 473 T N -0.066 114.492 114.554 0.006 0.000 2.862 473 T HA 0.368 4.718 4.350 0.000 0.000 0.276 473 T C 1.161 175.850 174.700 -0.018 0.000 0.974 473 T CA -0.786 61.308 62.100 -0.011 0.000 0.966 473 T CB 0.690 69.543 68.868 -0.024 0.000 1.072 473 T HN 0.632 nan 8.240 nan 0.000 0.538 474 N N 0.003 118.681 118.700 -0.037 0.000 2.309 474 N HA -0.118 4.622 4.740 0.000 0.000 0.182 474 N C 1.834 177.305 175.510 -0.066 0.000 1.018 474 N CA 1.148 54.174 53.050 -0.039 0.000 0.876 474 N CB -0.062 38.400 38.487 -0.042 0.000 0.972 474 N HN 0.637 nan 8.380 nan 0.000 0.434 475 Q N 0.439 120.160 119.800 -0.133 0.000 2.020 475 Q HA -0.077 4.263 4.340 0.000 0.000 0.198 475 Q C 1.929 177.915 176.000 -0.023 0.000 0.974 475 Q CA 0.936 56.610 55.803 -0.215 0.000 0.829 475 Q CB -0.114 28.329 28.738 -0.492 0.000 0.894 475 Q HN 0.201 nan 8.270 nan 0.000 0.433 476 K N 0.303 120.705 120.400 0.004 0.000 2.160 476 K HA -0.166 4.154 4.320 0.000 0.000 0.206 476 K C 1.913 178.547 176.600 0.056 0.000 1.047 476 K CA 1.604 57.919 56.287 0.047 0.000 0.930 476 K CB 0.063 32.584 32.500 0.035 0.000 0.720 476 K HN 0.164 nan 8.250 nan 0.000 0.450 477 T N 0.751 115.330 114.554 0.042 0.000 2.639 477 T HA -0.122 4.228 4.350 0.000 0.000 0.261 477 T C 1.327 176.073 174.700 0.076 0.000 1.053 477 T CA 1.548 63.680 62.100 0.054 0.000 1.158 477 T CB -0.280 68.610 68.868 0.037 0.000 0.863 477 T HN 0.372 nan 8.240 nan 0.000 0.413 478 E N 0.671 120.915 120.200 0.072 0.000 2.169 478 E HA -0.179 4.171 4.350 0.000 0.000 0.202 478 E C 2.059 178.733 176.600 0.123 0.000 1.016 478 E CA 0.978 57.440 56.400 0.103 0.000 0.817 478 E CB -0.290 29.480 29.700 0.117 0.000 0.736 478 E HN 0.196 nan 8.360 nan 0.000 0.462 479 L N 0.438 121.737 121.223 0.125 0.000 2.023 479 L HA -0.165 4.175 4.340 0.000 0.000 0.205 479 L C 2.504 179.444 176.870 0.117 0.000 1.073 479 L CA 1.597 56.504 54.840 0.111 0.000 0.745 479 L CB -0.587 41.531 42.059 0.099 0.000 0.900 479 L HN 0.021 nan 8.230 nan 0.000 0.435 480 Q N -0.428 119.445 119.800 0.121 0.000 2.112 480 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 480 Q C 2.201 178.303 176.000 0.169 0.000 0.987 480 Q CA 2.129 58.029 55.803 0.162 0.000 0.858 480 Q CB -0.356 28.461 28.738 0.131 0.000 0.905 480 Q HN 0.492 nan 8.270 nan 0.000 0.420 481 A N -0.116 122.788 122.820 0.139 0.000 1.948 481 A HA -0.195 4.125 4.320 0.000 0.000 0.220 481 A C 2.028 179.690 177.584 0.130 0.000 1.177 481 A CA 1.719 53.845 52.037 0.149 0.000 0.636 481 A CB -0.737 18.349 19.000 0.143 0.000 0.815 481 A HN 0.506 nan 8.150 nan 0.000 0.449 482 I N -2.478 118.158 120.570 0.110 0.000 2.277 482 I HA -0.172 3.998 4.170 0.000 0.000 0.243 482 I C 2.417 178.568 176.117 0.058 0.000 1.094 482 I CA 1.255 62.592 61.300 0.061 0.000 1.393 482 I CB -0.571 37.461 38.000 0.052 0.000 1.078 482 I HN 0.439 nan 8.210 nan 0.000 0.417 483 Y N 2.104 122.385 120.300 -0.032 0.000 2.139 483 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 483 Y C 2.212 178.077 175.900 -0.058 0.000 1.179 483 Y CA 1.513 59.584 58.100 -0.048 0.000 1.161 483 Y CB -0.644 37.803 38.460 -0.021 0.000 0.970 483 Y HN 0.000 nan 8.280 nan 0.000 0.511 484 L N 0.289 121.447 121.223 -0.109 0.000 1.943 484 L HA -0.204 4.136 4.340 0.000 0.000 0.215 484 L C 2.849 179.556 176.870 -0.271 0.000 1.074 484 L CA 2.478 57.220 54.840 -0.163 0.000 0.759 484 L CB -1.704 40.414 42.059 0.098 0.000 0.888 484 L HN 0.258 nan 8.230 nan 0.000 0.433 485 A N -0.987 121.668 122.820 -0.276 0.000 2.023 485 A HA -0.258 4.062 4.320 0.000 0.000 0.223 485 A C 2.268 179.439 177.584 -0.687 0.000 1.180 485 A CA 2.327 54.026 52.037 -0.563 0.000 0.659 485 A CB -0.958 17.880 19.000 -0.269 0.000 0.817 485 A HN 0.457 nan 8.150 nan 0.000 0.466 486 L N -1.766 119.221 121.223 -0.394 0.000 2.049 486 L HA -0.171 4.169 4.340 0.000 0.000 0.203 486 L C 2.852 179.528 176.870 -0.324 0.000 1.074 486 L CA 1.332 55.979 54.840 -0.321 0.000 0.749 486 L CB -0.794 41.182 42.059 -0.138 0.000 0.907 486 L HN 0.418 nan 8.230 nan 0.000 0.439 487 Q N 0.459 120.055 119.800 -0.340 0.000 1.998 487 Q HA -0.264 4.076 4.340 0.000 0.000 0.209 487 Q C 1.390 177.255 176.000 -0.225 0.000 1.002 487 Q CA 2.104 57.723 55.803 -0.307 0.000 0.858 487 Q CB -0.331 28.152 28.738 -0.424 0.000 0.932 487 Q HN 0.475 nan 8.270 nan 0.000 0.416 488 D N 0.313 120.578 120.400 -0.225 0.000 2.363 488 D HA -0.011 4.629 4.640 0.000 0.000 0.226 488 D C 0.506 176.708 176.300 -0.163 0.000 1.020 488 D CA 0.356 54.294 54.000 -0.103 0.000 0.892 488 D CB -0.098 40.755 40.800 0.089 0.000 0.900 488 D HN 0.176 nan 8.370 nan 0.000 0.531 489 S N -1.015 114.454 115.700 -0.384 0.000 2.707 489 S HA 0.640 5.110 4.470 0.000 0.000 0.276 489 S C 1.003 175.498 174.600 -0.174 0.000 1.179 489 S CA -0.522 57.422 58.200 -0.426 0.000 0.992 489 S CB 1.725 64.484 63.200 -0.736 0.000 1.030 489 S HN 0.085 nan 8.310 nan 0.000 0.554 490 G N -0.498 108.240 108.800 -0.104 0.000 2.928 490 G HA2 0.373 4.333 3.960 0.000 0.000 0.163 490 G HA3 0.373 4.333 3.960 0.000 0.000 0.163 490 G C 0.632 175.500 174.900 -0.053 0.000 1.573 490 G CA -0.547 44.527 45.100 -0.044 0.000 1.084 490 G HN 0.620 nan 8.290 nan 0.000 0.569 491 L N -0.089 121.120 121.223 -0.023 0.000 2.168 491 L HA 0.221 4.561 4.340 0.000 0.000 0.203 491 L C 0.952 177.813 176.870 -0.014 0.000 1.078 491 L CA 0.642 55.471 54.840 -0.017 0.000 0.780 491 L CB -0.141 41.918 42.059 -0.000 0.000 0.939 491 L HN 0.608 nan 8.230 nan 0.000 0.451 492 E N 0.146 120.345 120.200 -0.002 0.000 2.176 492 E HA 0.522 4.872 4.350 0.000 0.000 0.267 492 E C -1.071 175.534 176.600 0.009 0.000 0.893 492 E CA -0.444 55.963 56.400 0.011 0.000 0.761 492 E CB 2.713 32.430 29.700 0.028 0.000 1.133 492 E HN -0.150 nan 8.360 nan 0.000 0.409 493 V N 2.806 122.722 119.914 0.002 0.000 3.007 493 V HA 0.421 4.541 4.120 0.000 0.000 0.311 493 V C -1.552 174.573 176.094 0.052 0.000 1.120 493 V CA -0.817 61.483 62.300 -0.000 0.000 0.980 493 V CB 2.316 34.057 31.823 -0.138 0.000 1.033 493 V HN 0.864 nan 8.190 nan 0.000 0.429 494 N N 5.609 124.369 118.700 0.099 0.000 2.372 494 N HA 0.625 5.365 4.740 0.000 0.000 0.291 494 N C -1.331 174.223 175.510 0.073 0.000 1.024 494 N CA -0.489 52.649 53.050 0.145 0.000 0.873 494 N CB 2.251 40.853 38.487 0.191 0.000 1.206 494 N HN 0.480 nan 8.380 nan 0.000 0.486 495 I N 1.914 122.484 120.570 -0.001 0.000 2.498 495 I HA 0.363 4.534 4.170 0.000 0.000 0.290 495 I C -0.469 175.594 176.117 -0.091 0.000 1.032 495 I CA -1.032 60.248 61.300 -0.034 0.000 1.073 495 I CB 2.223 40.197 38.000 -0.045 0.000 1.251 495 I HN 0.078 nan 8.210 nan 0.000 0.426 496 V N 4.158 123.994 119.914 -0.129 0.000 2.581 496 V HA 0.656 4.776 4.120 0.000 0.000 0.303 496 V C 0.115 176.212 176.094 0.005 0.000 1.041 496 V CA -0.371 61.853 62.300 -0.125 0.000 0.907 496 V CB 1.880 33.501 31.823 -0.337 0.000 0.994 496 V HN 0.907 nan 8.190 nan 0.000 0.442 497 T N -0.631 113.964 114.554 0.068 0.000 2.887 497 T HA 0.486 4.836 4.350 0.000 0.000 0.292 497 T C -0.069 174.703 174.700 0.120 0.000 1.087 497 T CA -0.407 61.781 62.100 0.146 0.000 1.009 497 T CB 2.211 71.214 68.868 0.226 0.000 1.203 497 T HN 0.747 nan 8.240 nan 0.000 0.518 498 D N -1.148 119.344 120.400 0.154 0.000 2.469 498 D HA 0.105 4.745 4.640 0.000 0.000 0.213 498 D C 0.284 176.824 176.300 0.400 0.000 1.135 498 D CA -0.245 53.797 54.000 0.071 0.000 0.834 498 D CB 0.371 41.178 40.800 0.010 0.000 1.009 498 D HN 0.393 nan 8.370 nan 0.000 0.507 499 S N 0.568 116.582 115.700 0.523 0.000 2.438 499 S HA 0.158 4.628 4.470 0.000 0.000 0.316 499 S C 0.823 175.616 174.600 0.322 0.000 1.084 499 S CA -0.498 57.977 58.200 0.458 0.000 1.107 499 S CB 1.919 65.283 63.200 0.274 0.000 0.981 499 S HN 0.105 nan 8.310 nan 0.000 0.466 500 Q N 3.625 123.475 119.800 0.082 0.000 2.167 500 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 500 Q C 1.288 177.135 176.000 -0.255 0.000 0.970 500 Q CA 1.438 56.842 55.803 -0.666 0.000 0.855 500 Q CB -0.172 28.162 28.738 -0.673 0.000 0.911 500 Q HN 0.981 nan 8.270 nan 0.000 0.438 501 Y N 0.152 120.370 120.300 -0.136 0.000 2.114 501 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 501 Y C 2.020 177.878 175.900 -0.069 0.000 1.143 501 Y CA 1.779 59.833 58.100 -0.076 0.000 1.135 501 Y CB -0.575 37.876 38.460 -0.015 0.000 0.980 501 Y HN 0.141 nan 8.280 nan 0.000 0.499 502 A N 0.623 123.560 122.820 0.196 0.000 1.908 502 A HA -0.199 4.121 4.320 0.000 0.000 0.218 502 A C 2.217 179.760 177.584 -0.069 0.000 1.181 502 A CA 1.742 53.819 52.037 0.066 0.000 0.627 502 A CB -1.350 17.753 19.000 0.171 0.000 0.818 502 A HN 0.632 nan 8.150 nan 0.000 0.445 503 L N 0.182 121.355 121.223 -0.083 0.000 1.971 503 L HA -0.116 4.224 4.340 0.000 0.000 0.215 503 L C 2.390 179.180 176.870 -0.134 0.000 1.072 503 L CA 2.741 57.506 54.840 -0.124 0.000 0.758 503 L CB -1.287 40.609 42.059 -0.272 0.000 0.889 503 L HN 0.316 nan 8.230 nan 0.000 0.433 504 G N -0.039 108.649 108.800 -0.186 0.000 2.628 504 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 504 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 504 G C 1.630 176.475 174.900 -0.090 0.000 1.240 504 G CA 1.524 46.543 45.100 -0.135 0.000 0.792 504 G HN 0.545 nan 8.290 nan 0.000 0.593 505 I N 0.849 121.300 120.570 -0.198 0.000 2.161 505 I HA -0.346 3.824 4.170 0.000 0.000 0.246 505 I C 2.763 178.857 176.117 -0.037 0.000 1.048 505 I CA 1.532 62.723 61.300 -0.182 0.000 1.314 505 I CB -0.384 37.368 38.000 -0.412 0.000 1.014 505 I HN 0.253 nan 8.210 nan 0.000 0.418 506 I N 0.006 120.559 120.570 -0.028 0.000 2.133 506 I HA -0.297 3.873 4.170 0.000 0.000 0.238 506 I C 2.635 178.840 176.117 0.146 0.000 1.074 506 I CA 1.385 62.723 61.300 0.064 0.000 1.342 506 I CB -0.659 37.359 38.000 0.031 0.000 1.053 506 I HN 0.303 nan 8.210 nan 0.000 0.404 507 Q N 0.942 120.800 119.800 0.095 0.000 2.248 507 Q HA -0.234 4.106 4.340 0.000 0.000 0.208 507 Q C 2.362 178.464 176.000 0.170 0.000 0.984 507 Q CA 1.706 57.581 55.803 0.120 0.000 0.875 507 Q CB -0.440 28.344 28.738 0.076 0.000 0.910 507 Q HN 0.623 nan 8.270 nan 0.000 0.433 508 A N 0.868 123.794 122.820 0.176 0.000 2.125 508 A HA -0.192 4.128 4.320 0.000 0.000 0.219 508 A C 0.800 178.493 177.584 0.182 0.000 1.156 508 A CA 0.787 52.956 52.037 0.220 0.000 0.671 508 A CB -0.268 18.855 19.000 0.205 0.000 0.794 508 A HN 0.487 nan 8.150 nan 0.000 0.459 509 Q N -2.131 117.775 119.800 0.177 0.000 2.434 509 Q HA -0.173 4.167 4.340 0.000 0.000 0.299 509 Q C -2.070 174.014 176.000 0.139 0.000 1.286 509 Q CA 0.351 56.217 55.803 0.105 0.000 0.872 509 Q CB -1.919 26.646 28.738 -0.287 0.000 1.193 509 Q HN 0.532 nan 8.270 nan 0.000 0.466 510 P HA 0.136 nan 4.420 nan 0.000 0.306 510 P C -0.474 176.959 177.300 0.222 0.000 1.301 510 P CA 0.200 63.404 63.100 0.175 0.000 0.744 510 P CB 0.541 32.353 31.700 0.187 0.000 1.400 511 D N -5.788 114.717 120.400 0.176 0.000 2.842 511 D HA 0.287 4.927 4.640 0.000 0.000 0.248 511 D C -0.975 175.381 176.300 0.093 0.000 1.140 511 D CA -0.151 53.940 54.000 0.152 0.000 0.728 511 D CB 0.037 40.976 40.800 0.231 0.000 1.595 511 D HN 0.434 nan 8.370 nan 0.000 0.450 512 K N -0.200 120.221 120.400 0.035 0.000 3.071 512 K HA -0.116 4.204 4.320 0.000 0.000 0.265 512 K C -0.060 176.557 176.600 0.028 0.000 1.060 512 K CA 1.382 57.675 56.287 0.010 0.000 0.767 512 K CB -2.769 29.733 32.500 0.004 0.000 1.241 512 K HN 0.755 nan 8.250 nan 0.000 0.486 513 S N 0.543 116.268 115.700 0.042 0.000 2.565 513 S HA 0.361 4.831 4.470 0.000 0.000 0.276 513 S C 1.282 175.903 174.600 0.035 0.000 1.326 513 S CA -0.194 58.042 58.200 0.060 0.000 1.045 513 S CB 1.455 64.720 63.200 0.109 0.000 0.918 513 S HN 0.575 nan 8.310 nan 0.000 0.505 514 E N 1.487 121.709 120.200 0.036 0.000 2.267 514 E HA -0.089 4.261 4.350 0.000 0.000 0.197 514 E C 0.655 177.269 176.600 0.024 0.000 0.998 514 E CA 0.534 56.947 56.400 0.023 0.000 0.830 514 E CB 0.052 29.765 29.700 0.022 0.000 0.751 514 E HN 0.434 nan 8.360 nan 0.000 0.491 515 S N 0.614 116.340 115.700 0.042 0.000 2.437 515 S HA -0.015 4.455 4.470 0.000 0.000 0.304 515 S C 1.108 175.704 174.600 -0.007 0.000 1.167 515 S CA -0.378 57.842 58.200 0.033 0.000 1.106 515 S CB 0.360 63.599 63.200 0.065 0.000 1.099 515 S HN 0.175 nan 8.310 nan 0.000 0.524 516 E N 4.671 124.859 120.200 -0.019 0.000 2.068 516 E HA -0.233 4.118 4.350 0.000 0.000 0.207 516 E C 1.645 178.187 176.600 -0.098 0.000 1.032 516 E CA 2.165 58.535 56.400 -0.049 0.000 0.839 516 E CB -0.485 29.193 29.700 -0.036 0.000 0.758 516 E HN 0.700 nan 8.360 nan 0.000 0.457 517 L N -0.030 121.135 121.223 -0.097 0.000 1.990 517 L HA -0.187 4.153 4.340 0.000 0.000 0.213 517 L C 2.419 179.163 176.870 -0.209 0.000 1.072 517 L CA 2.019 56.758 54.840 -0.168 0.000 0.755 517 L CB -0.958 41.048 42.059 -0.088 0.000 0.889 517 L HN 0.213 nan 8.230 nan 0.000 0.432 518 V N 0.825 120.668 119.914 -0.118 0.000 2.380 518 V HA -0.351 3.769 4.120 0.000 0.000 0.251 518 V C 2.419 178.439 176.094 -0.125 0.000 1.063 518 V CA 2.012 64.249 62.300 -0.105 0.000 1.055 518 V CB -1.174 30.620 31.823 -0.049 0.000 0.657 518 V HN 0.574 nan 8.190 nan 0.000 0.455 519 N N 0.338 118.966 118.700 -0.120 0.000 2.142 519 N HA -0.186 4.554 4.740 0.000 0.000 0.186 519 N C 1.883 177.282 175.510 -0.186 0.000 1.023 519 N CA 1.379 54.356 53.050 -0.121 0.000 0.852 519 N CB -0.451 37.979 38.487 -0.095 0.000 0.998 519 N HN 0.608 nan 8.380 nan 0.000 0.424 520 Q N 0.163 119.787 119.800 -0.293 0.000 2.291 520 Q HA 0.039 4.379 4.340 0.000 0.000 0.206 520 Q C 1.847 177.555 176.000 -0.486 0.000 0.976 520 Q CA 0.718 56.246 55.803 -0.459 0.000 0.875 520 Q CB 0.008 28.251 28.738 -0.825 0.000 0.927 520 Q HN 0.467 nan 8.270 nan 0.000 0.450 521 I N -0.318 120.024 120.570 -0.380 0.000 2.494 521 I HA -0.165 4.005 4.170 0.000 0.000 0.250 521 I C 2.022 178.050 176.117 -0.150 0.000 1.112 521 I CA 0.525 61.715 61.300 -0.182 0.000 1.438 521 I CB -0.104 37.814 38.000 -0.136 0.000 1.111 521 I HN 0.138 nan 8.210 nan 0.000 0.431 522 I N 1.022 121.494 120.570 -0.164 0.000 2.127 522 I HA -0.300 3.870 4.170 0.000 0.000 0.241 522 I C 2.461 178.464 176.117 -0.191 0.000 1.075 522 I CA 1.544 62.732 61.300 -0.187 0.000 1.334 522 I CB -0.371 37.576 38.000 -0.088 0.000 1.040 522 I HN 0.160 nan 8.210 nan 0.000 0.405 523 E N 0.466 120.583 120.200 -0.139 0.000 2.171 523 E HA -0.234 4.116 4.350 0.000 0.000 0.197 523 E C 2.200 178.750 176.600 -0.083 0.000 0.997 523 E CA 1.097 57.431 56.400 -0.110 0.000 0.810 523 E CB -0.077 29.570 29.700 -0.089 0.000 0.738 523 E HN 0.429 nan 8.360 nan 0.000 0.467 524 Q N -0.498 119.262 119.800 -0.066 0.000 2.083 524 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 524 Q C 2.392 178.329 176.000 -0.104 0.000 0.969 524 Q CA 0.813 56.592 55.803 -0.040 0.000 0.838 524 Q CB -0.219 28.538 28.738 0.033 0.000 0.900 524 Q HN 0.359 nan 8.270 nan 0.000 0.436 525 L N 0.373 121.478 121.223 -0.196 0.000 2.191 525 L HA -0.149 4.191 4.340 0.000 0.000 0.212 525 L C 2.238 178.973 176.870 -0.224 0.000 1.103 525 L CA 0.779 55.433 54.840 -0.310 0.000 0.769 525 L CB -0.318 41.333 42.059 -0.680 0.000 0.908 525 L HN 0.155 nan 8.230 nan 0.000 0.438 526 I N -0.787 119.696 120.570 -0.145 0.000 2.400 526 I HA -0.212 3.958 4.170 0.000 0.000 0.248 526 I C 2.587 178.714 176.117 0.016 0.000 1.109 526 I CA 0.885 62.186 61.300 0.002 0.000 1.425 526 I CB -0.297 37.705 38.000 0.002 0.000 1.094 526 I HN 0.162 nan 8.210 nan 0.000 0.425 527 K N 1.614 122.002 120.400 -0.020 0.000 2.057 527 K HA -0.121 4.199 4.320 0.000 0.000 0.207 527 K C 0.690 177.288 176.600 -0.003 0.000 1.049 527 K CA 0.997 57.278 56.287 -0.009 0.000 0.931 527 K CB 0.184 32.671 32.500 -0.022 0.000 0.714 527 K HN 0.001 nan 8.250 nan 0.000 0.440 528 K N 1.424 121.812 120.400 -0.020 0.000 2.455 528 K HA -0.128 4.192 4.320 0.000 0.000 0.269 528 K C 0.929 177.539 176.600 0.016 0.000 0.972 528 K CA 0.563 56.840 56.287 -0.016 0.000 0.938 528 K CB 0.703 33.180 32.500 -0.038 0.000 0.931 528 K HN 0.334 nan 8.250 nan 0.000 0.507 529 E N 1.650 121.860 120.200 0.016 0.000 2.034 529 E HA -0.036 4.314 4.350 0.000 0.000 0.192 529 E C -0.361 176.267 176.600 0.046 0.000 0.963 529 E CA 0.780 57.200 56.400 0.033 0.000 0.831 529 E CB 0.396 30.111 29.700 0.025 0.000 0.801 529 E HN 0.387 nan 8.360 nan 0.000 0.463 530 K N 0.211 120.636 120.400 0.042 0.000 2.318 530 K HA 0.513 4.833 4.320 0.000 0.000 0.249 530 K C -1.465 175.169 176.600 0.058 0.000 0.942 530 K CA -0.790 55.532 56.287 0.060 0.000 0.808 530 K CB 2.954 35.489 32.500 0.058 0.000 1.189 530 K HN -0.047 nan 8.250 nan 0.000 0.428 531 V N 2.284 122.248 119.914 0.084 0.000 2.559 531 V HA 0.176 4.296 4.120 0.000 0.000 0.289 531 V C -1.448 174.717 176.094 0.119 0.000 1.036 531 V CA -1.041 61.302 62.300 0.073 0.000 0.887 531 V CB 0.628 32.470 31.823 0.032 0.000 1.022 531 V HN 0.716 nan 8.190 nan 0.000 0.442 532 Y N 5.343 125.653 120.300 0.017 0.000 2.376 532 Y HA 0.876 5.426 4.550 0.000 0.000 0.325 532 Y C -0.919 174.992 175.900 0.019 0.000 1.199 532 Y CA -1.384 56.730 58.100 0.023 0.000 1.206 532 Y CB 1.828 40.298 38.460 0.017 0.000 1.229 532 Y HN 0.620 nan 8.280 nan 0.000 0.480 533 L N 4.177 124.736 121.223 -1.106 0.000 2.493 533 L HA 0.840 5.180 4.340 0.000 0.000 0.265 533 L C -1.534 174.840 176.870 -0.827 0.000 0.954 533 L CA -0.328 54.094 54.840 -0.697 0.000 0.844 533 L CB 1.659 43.542 42.059 -0.293 0.000 1.302 533 L HN 0.820 nan 8.230 nan 0.000 0.405 534 A N 3.052 125.634 122.820 -0.395 0.000 2.437 534 A HA 0.907 5.228 4.320 0.000 0.000 0.292 534 A C -2.240 175.415 177.584 0.118 0.000 1.173 534 A CA -0.524 51.456 52.037 -0.096 0.000 0.785 534 A CB 1.362 20.411 19.000 0.082 0.000 1.351 534 A HN 0.797 nan 8.150 nan 0.000 0.431 535 W N 0.055 121.337 121.300 -0.030 0.000 3.138 535 W HA 0.577 5.237 4.660 0.000 0.000 0.331 535 W C -1.374 175.160 176.519 0.026 0.000 1.166 535 W CA -0.383 56.960 57.345 -0.004 0.000 1.212 535 W CB 1.899 31.355 29.460 -0.007 0.000 1.399 535 W HN 1.018 nan 8.180 nan 0.000 0.514 536 V N 2.710 122.085 119.914 -0.899 0.000 3.114 536 V HA 0.734 4.854 4.120 0.000 0.000 0.308 536 V C -2.525 172.882 176.094 -1.145 0.000 1.168 536 V CA -2.867 58.933 62.300 -0.834 0.000 1.015 536 V CB 1.547 33.174 31.823 -0.327 0.000 1.050 536 V HN 0.502 nan 8.190 nan 0.000 0.433 537 P HA 0.046 nan 4.420 nan 0.000 0.264 537 P C 0.694 177.830 177.300 -0.272 0.000 1.173 537 P CA 0.996 63.820 63.100 -0.459 0.000 0.761 537 P CB 0.766 32.337 31.700 -0.214 0.000 0.794 538 A N 3.841 126.593 122.820 -0.112 0.000 1.840 538 A HA -0.169 4.151 4.320 0.000 0.000 0.214 538 A C 1.691 179.176 177.584 -0.165 0.000 1.198 538 A CA 1.613 53.586 52.037 -0.107 0.000 0.608 538 A CB -1.290 17.675 19.000 -0.058 0.000 0.839 538 A HN 0.627 nan 8.150 nan 0.000 0.443 539 H N 0.387 119.447 119.070 -0.017 0.000 2.347 539 H HA 0.056 4.612 4.556 0.000 0.000 0.321 539 H C 1.789 177.102 175.328 -0.025 0.000 1.075 539 H CA 1.276 57.317 56.048 -0.012 0.000 1.454 539 H CB -0.227 29.535 29.762 0.000 0.000 1.477 539 H HN 0.381 nan 8.280 nan 0.000 0.571 540 K N 1.984 122.463 120.400 0.130 0.000 2.633 540 K HA 0.006 4.326 4.320 0.000 0.000 0.193 540 K C 0.552 177.153 176.600 0.002 0.000 1.033 540 K CA 0.709 57.024 56.287 0.046 0.000 0.980 540 K CB -0.756 31.762 32.500 0.030 0.000 0.800 540 K HN 0.303 nan 8.250 nan 0.000 0.493 541 G N 0.900 109.688 108.800 -0.021 0.000 2.432 541 G HA2 0.471 4.431 3.960 0.000 0.000 0.257 541 G HA3 0.471 4.431 3.960 0.000 0.000 0.257 541 G C 0.416 175.289 174.900 -0.044 0.000 1.238 541 G CA -0.003 45.060 45.100 -0.062 0.000 0.838 541 G HN 0.227 nan 8.290 nan 0.000 0.547 542 I N 0.598 121.144 120.570 -0.039 0.000 5.332 542 I HA 0.837 5.007 4.170 0.000 0.000 0.185 542 I C 2.326 178.434 176.117 -0.015 0.000 0.648 542 I CA 0.345 61.628 61.300 -0.029 0.000 2.628 542 I CB -1.071 36.913 38.000 -0.026 0.000 1.382 542 I HN 1.893 nan 8.210 nan 0.000 0.502 543 G N -1.039 107.754 108.800 -0.011 0.000 2.205 543 G HA2 0.136 4.096 3.960 0.000 0.000 0.269 543 G HA3 0.136 4.096 3.960 0.000 0.000 0.269 543 G C 1.926 176.783 174.900 -0.072 0.000 0.977 543 G CA 1.970 47.085 45.100 0.025 0.000 0.652 543 G HN 2.844 nan 8.290 nan 0.000 0.539 544 G N -0.445 108.291 108.800 -0.108 0.000 2.797 544 G HA2 -0.246 3.714 3.960 0.000 0.000 0.195 544 G HA3 -0.246 3.714 3.960 0.000 0.000 0.195 544 G C 0.940 175.800 174.900 -0.066 0.000 1.026 544 G CA 0.784 45.765 45.100 -0.200 0.000 0.759 544 G HN 1.077 nan 8.290 nan 0.000 0.475 545 N N 1.990 120.694 118.700 0.006 0.000 2.430 545 N HA -0.106 4.634 4.740 0.000 0.000 0.186 545 N C 1.750 177.246 175.510 -0.023 0.000 1.032 545 N CA 1.833 54.887 53.050 0.006 0.000 0.893 545 N CB -0.043 38.438 38.487 -0.009 0.000 0.957 545 N HN 0.763 nan 8.380 nan 0.000 0.442 546 E N -0.595 119.585 120.200 -0.033 0.000 2.494 546 E HA -0.033 4.317 4.350 0.000 0.000 0.193 546 E C 1.481 178.060 176.600 -0.035 0.000 1.074 546 E CA 0.482 56.863 56.400 -0.032 0.000 0.867 546 E CB 0.249 29.930 29.700 -0.031 0.000 0.924 546 E HN 0.322 nan 8.360 nan 0.000 0.502 547 Q N -0.186 119.590 119.800 -0.040 0.000 2.104 547 Q HA 0.084 4.424 4.340 0.000 0.000 0.240 547 Q C 1.299 177.279 176.000 -0.034 0.000 0.743 547 Q CA 0.387 56.164 55.803 -0.042 0.000 0.920 547 Q CB 0.844 29.547 28.738 -0.060 0.000 1.198 547 Q HN 0.310 nan 8.270 nan 0.000 0.465 548 V N 1.191 121.092 119.914 -0.022 0.000 2.719 548 V HA -0.115 4.005 4.120 0.000 0.000 0.252 548 V C 1.605 177.701 176.094 0.002 0.000 1.065 548 V CA 2.141 64.442 62.300 0.002 0.000 1.086 548 V CB -0.204 31.647 31.823 0.048 0.000 0.700 548 V HN 0.255 nan 8.190 nan 0.000 0.467 549 D N 0.068 120.463 120.400 -0.008 0.000 2.271 549 D HA -0.106 4.534 4.640 0.000 0.000 0.206 549 D C 2.121 178.412 176.300 -0.016 0.000 0.967 549 D CA 0.573 54.563 54.000 -0.016 0.000 0.867 549 D CB -0.028 40.748 40.800 -0.040 0.000 0.960 549 D HN 0.313 nan 8.370 nan 0.000 0.509 550 K N -0.172 120.218 120.400 -0.017 0.000 2.439 550 K HA 0.014 4.334 4.320 0.000 0.000 0.197 550 K C 1.560 178.150 176.600 -0.016 0.000 1.041 550 K CA 0.454 56.732 56.287 -0.014 0.000 0.970 550 K CB 0.119 32.609 32.500 -0.016 0.000 0.773 550 K HN 0.235 nan 8.250 nan 0.000 0.479 551 L N 0.406 121.618 121.223 -0.018 0.000 2.354 551 L HA -0.007 4.333 4.340 0.000 0.000 0.212 551 L C 1.666 178.526 176.870 -0.017 0.000 1.091 551 L CA 0.208 55.035 54.840 -0.022 0.000 0.828 551 L CB 0.540 42.580 42.059 -0.031 0.000 0.973 551 L HN 0.072 nan 8.230 nan 0.000 0.461 552 V N -3.922 115.986 119.914 -0.009 0.000 3.514 552 V HA 0.196 4.316 4.120 0.000 0.000 0.301 552 V C 0.641 176.734 176.094 -0.001 0.000 1.346 552 V CA -0.175 62.123 62.300 -0.002 0.000 1.156 552 V CB -0.381 31.448 31.823 0.009 0.000 1.029 552 V HN 0.307 nan 8.190 nan 0.000 0.428 553 S N 0.630 116.328 115.700 -0.003 0.000 2.474 553 S HA 0.890 5.360 4.470 0.000 0.000 0.321 553 S C -0.307 174.293 174.600 -0.000 0.000 1.080 553 S CA 0.214 58.414 58.200 0.000 0.000 1.106 553 S CB 1.386 64.587 63.200 0.001 0.000 0.984 553 S HN 1.539 nan 8.310 nan 0.000 0.464 554 A N 2.013 124.834 122.820 0.001 0.000 2.604 554 A HA 0.806 5.127 4.320 0.000 0.000 0.285 554 A C 0.489 178.075 177.584 0.003 0.000 1.095 554 A CA -0.179 51.859 52.037 0.001 0.000 0.842 554 A CB 0.325 19.324 19.000 -0.002 0.000 1.385 554 A HN 1.860 nan 8.150 nan 0.000 0.404 555 G N 0.116 108.919 108.800 0.004 0.000 4.373 555 G HA2 0.506 4.466 3.960 0.000 0.000 0.195 555 G HA3 0.506 4.466 3.960 0.000 0.000 0.195 555 G C 0.448 175.351 174.900 0.006 0.000 1.377 555 G CA 0.781 45.884 45.100 0.005 0.000 0.858 555 G HN 2.191 nan 8.290 nan 0.000 0.307 556 I N 0.000 120.574 120.570 0.007 0.000 2.984 556 I HA 0.000 4.170 4.170 0.000 0.000 0.288 556 I CA 0.000 61.305 61.300 0.009 0.000 1.566 556 I CB 0.000 38.006 38.000 0.009 0.000 1.214 556 I HN 0.000 nan 8.210 nan 0.000 0.494