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 1qe1_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYIDDLYVG 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 0.000 177.368 177.300 0.114 0.000 1.155 1 P CA 0.000 63.163 63.100 0.106 0.000 0.800 1 P CB 0.000 31.749 31.700 0.082 0.000 0.726 2 I N 1.353 121.980 120.570 0.094 0.000 2.769 2 I HA 0.064 4.234 4.170 0.000 0.000 0.285 2 I C 1.115 177.289 176.117 0.095 0.000 1.173 2 I CA 0.302 61.653 61.300 0.086 0.000 1.389 2 I CB -0.199 37.834 38.000 0.056 0.000 1.404 2 I HN 0.327 nan 8.210 nan 0.000 0.544 3 S N 9.047 124.814 115.700 0.111 0.000 2.546 3 S HA 0.106 4.576 4.470 0.000 0.000 0.290 3 S C -1.402 173.273 174.600 0.126 0.000 1.290 3 S CA -0.981 57.299 58.200 0.133 0.000 1.069 3 S CB 0.470 63.739 63.200 0.115 0.000 0.846 3 S HN 0.539 nan 8.310 nan 0.000 0.495 4 P HA 0.261 nan 4.420 nan 0.000 0.227 4 P C -0.004 177.413 177.300 0.195 0.000 1.801 4 P CA -0.203 62.977 63.100 0.133 0.000 0.971 4 P CB -0.330 31.432 31.700 0.102 0.000 1.653 5 I N -0.782 119.901 120.570 0.187 0.000 2.713 5 I HA 0.222 4.392 4.170 0.000 0.000 0.300 5 I C 0.467 176.631 176.117 0.078 0.000 1.009 5 I CA -0.926 60.472 61.300 0.163 0.000 1.305 5 I CB 1.302 39.299 38.000 -0.004 0.000 1.430 5 I HN -0.115 nan 8.210 nan 0.000 0.546 6 E N 4.147 124.383 120.200 0.059 0.000 2.415 6 E HA 0.007 4.357 4.350 0.000 0.000 0.260 6 E C -0.517 176.086 176.600 0.004 0.000 1.016 6 E CA -0.219 56.201 56.400 0.033 0.000 0.924 6 E CB 0.488 30.205 29.700 0.027 0.000 0.961 6 E HN 0.648 nan 8.360 nan 0.000 0.459 7 T N 0.534 115.094 114.554 0.010 0.000 2.913 7 T HA 0.258 4.608 4.350 0.000 0.000 0.297 7 T C 0.189 174.891 174.700 0.002 0.000 1.029 7 T CA -0.962 61.140 62.100 0.003 0.000 1.104 7 T CB 1.211 70.082 68.868 0.005 0.000 0.964 7 T HN 0.132 nan 8.240 nan 0.000 0.532 8 V N 5.127 125.046 119.914 0.009 0.000 2.607 8 V HA 0.416 4.537 4.120 0.000 0.000 0.289 8 V C -1.769 174.332 176.094 0.012 0.000 1.053 8 V CA -1.782 60.528 62.300 0.017 0.000 0.996 8 V CB 0.988 32.842 31.823 0.052 0.000 0.995 8 V HN 0.886 nan 8.190 nan 0.000 0.476 9 P HA 0.340 nan 4.420 nan 0.000 0.287 9 P C -1.050 176.228 177.300 -0.036 0.000 1.281 9 P CA -0.192 62.902 63.100 -0.011 0.000 0.781 9 P CB 1.482 33.174 31.700 -0.013 0.000 0.903 10 V N 4.972 124.856 119.914 -0.049 0.000 2.495 10 V HA 0.358 4.478 4.120 0.000 0.000 0.298 10 V C 0.480 176.565 176.094 -0.017 0.000 1.031 10 V CA -0.523 61.696 62.300 -0.135 0.000 0.871 10 V CB 1.911 33.523 31.823 -0.352 0.000 0.988 10 V HN 0.468 nan 8.190 nan 0.000 0.432 11 K N 3.587 123.992 120.400 0.009 0.000 2.238 11 K HA 0.700 5.020 4.320 0.000 0.000 0.239 11 K C -0.755 176.030 176.600 0.309 0.000 0.987 11 K CA -0.794 55.601 56.287 0.181 0.000 0.857 11 K CB 2.071 34.614 32.500 0.072 0.000 1.154 11 K HN 0.429 nan 8.250 nan 0.000 0.439 12 L N 1.341 122.784 121.223 0.367 0.000 2.488 12 L HA 0.268 4.608 4.340 0.000 0.000 0.249 12 L C 0.601 177.561 176.870 0.151 0.000 1.151 12 L CA -0.693 54.328 54.840 0.301 0.000 0.806 12 L CB 0.368 42.532 42.059 0.174 0.000 1.261 12 L HN 0.379 nan 8.230 nan 0.000 0.484 13 K N 1.632 122.098 120.400 0.110 0.000 2.295 13 K HA 0.172 4.492 4.320 0.000 0.000 0.270 13 K C -2.199 174.432 176.600 0.052 0.000 1.011 13 K CA -1.426 54.900 56.287 0.066 0.000 0.953 13 K CB 0.245 32.778 32.500 0.056 0.000 0.956 13 K HN 0.288 nan 8.250 nan 0.000 0.477 14 P HA -0.058 nan 4.420 nan 0.000 0.260 14 P C 0.623 177.941 177.300 0.030 0.000 1.207 14 P CA 0.691 63.811 63.100 0.033 0.000 0.780 14 P CB 0.299 32.013 31.700 0.023 0.000 0.789 15 G N 3.317 112.136 108.800 0.032 0.000 2.349 15 G HA2 -0.222 3.738 3.960 0.000 0.000 0.213 15 G HA3 -0.222 3.738 3.960 0.000 0.000 0.213 15 G C 0.222 175.135 174.900 0.022 0.000 1.044 15 G CA -0.205 44.911 45.100 0.026 0.000 0.633 15 G HN 0.466 nan 8.290 nan 0.000 0.506 16 M N 1.383 120.996 119.600 0.021 0.000 2.240 16 M HA 0.490 4.970 4.480 0.000 0.000 0.333 16 M C 0.271 176.563 176.300 -0.013 0.000 1.110 16 M CA 0.000 55.306 55.300 0.010 0.000 1.173 16 M CB 0.683 33.292 32.600 0.014 0.000 1.458 16 M HN 0.322 nan 8.290 nan 0.000 0.458 17 D N 0.657 121.044 120.400 -0.022 0.000 2.494 17 D HA 0.521 5.161 4.640 0.000 0.000 0.259 17 D C -0.129 176.097 176.300 -0.123 0.000 1.109 17 D CA -0.256 53.719 54.000 -0.042 0.000 1.040 17 D CB 1.250 42.064 40.800 0.023 0.000 1.175 17 D HN 0.645 nan 8.370 nan 0.000 0.584 18 G N -0.202 108.497 108.800 -0.169 0.000 2.634 18 G HA2 0.352 4.313 3.960 0.000 0.000 0.255 18 G HA3 0.352 4.313 3.960 0.000 0.000 0.255 18 G C -2.222 172.716 174.900 0.064 0.000 1.205 18 G CA -0.879 43.976 45.100 -0.409 0.000 0.884 18 G HN 0.462 nan 8.290 nan 0.000 0.549 19 P HA 0.254 nan 4.420 nan 0.000 0.282 19 P C -0.940 176.473 177.300 0.189 0.000 1.262 19 P CA -0.106 63.054 63.100 0.100 0.000 0.773 19 P CB 1.035 32.780 31.700 0.075 0.000 0.879 20 K N 2.479 122.935 120.400 0.093 0.000 3.022 20 K HA 0.324 4.644 4.320 0.000 0.000 0.178 20 K C -0.198 176.389 176.600 -0.023 0.000 1.089 20 K CA -0.540 55.760 56.287 0.021 0.000 0.916 20 K CB 0.988 33.455 32.500 -0.055 0.000 1.159 20 K HN 0.213 nan 8.250 nan 0.000 0.592 21 V N 1.362 121.259 119.914 -0.028 0.000 2.997 21 V HA 0.407 4.528 4.120 0.000 0.000 0.311 21 V C 0.483 176.471 176.094 -0.177 0.000 1.066 21 V CA -0.696 61.555 62.300 -0.082 0.000 1.039 21 V CB 1.247 33.033 31.823 -0.062 0.000 1.081 21 V HN 0.493 nan 8.190 nan 0.000 0.467 22 K N 2.799 123.010 120.400 -0.315 0.000 2.156 22 K HA 0.571 4.891 4.320 0.000 0.000 0.271 22 K C -0.038 176.088 176.600 -0.790 0.000 0.995 22 K CA -0.866 55.098 56.287 -0.538 0.000 0.890 22 K CB 1.021 33.100 32.500 -0.702 0.000 1.073 22 K HN 0.720 nan 8.250 nan 0.000 0.454 23 Q N 1.172 120.638 119.800 -0.556 0.000 2.288 23 Q HA 0.199 4.539 4.340 0.000 0.000 0.254 23 Q C -1.267 174.500 176.000 -0.388 0.000 0.932 23 Q CA -0.161 55.399 55.803 -0.406 0.000 0.902 23 Q CB 0.448 29.094 28.738 -0.154 0.000 1.203 23 Q HN 0.670 nan 8.270 nan 0.000 0.415 24 W N 3.787 125.128 121.300 0.067 0.000 2.376 24 W HA 0.362 5.022 4.660 0.000 0.000 0.312 24 W C -1.700 174.900 176.519 0.135 0.000 1.060 24 W CA -2.167 55.247 57.345 0.115 0.000 1.221 24 W CB 1.284 30.845 29.460 0.168 0.000 1.281 24 W HN 0.496 nan 8.180 nan 0.000 0.456 25 P HA -0.034 nan 4.420 nan 0.000 0.262 25 P C -0.424 176.998 177.300 0.203 0.000 1.182 25 P CA 0.437 63.673 63.100 0.226 0.000 0.761 25 P CB 1.048 32.859 31.700 0.184 0.000 0.795 26 L N 2.240 123.566 121.223 0.171 0.000 2.926 26 L HA 0.472 4.812 4.340 0.000 0.000 0.183 26 L C 1.554 178.480 176.870 0.093 0.000 1.766 26 L CA -0.088 54.834 54.840 0.138 0.000 2.062 26 L CB -0.807 41.339 42.059 0.146 0.000 2.755 26 L HN 0.465 nan 8.230 nan 0.000 0.584 27 T N -3.386 111.212 114.554 0.073 0.000 2.943 27 T HA 0.501 4.852 4.350 0.000 0.000 0.284 27 T C 0.809 175.542 174.700 0.056 0.000 1.015 27 T CA -0.006 62.127 62.100 0.054 0.000 1.042 27 T CB 1.416 70.306 68.868 0.037 0.000 1.055 27 T HN 0.547 nan 8.240 nan 0.000 0.500 28 E N 0.606 120.834 120.200 0.047 0.000 2.265 28 E HA -0.105 4.245 4.350 0.000 0.000 0.196 28 E C 1.614 178.240 176.600 0.043 0.000 0.996 28 E CA 1.794 58.221 56.400 0.045 0.000 0.832 28 E CB -0.947 28.776 29.700 0.037 0.000 0.756 28 E HN 1.004 nan 8.360 nan 0.000 0.491 29 E N -0.315 119.908 120.200 0.039 0.000 2.276 29 E HA 0.097 4.447 4.350 0.000 0.000 0.193 29 E C 2.060 178.685 176.600 0.041 0.000 0.983 29 E CA 0.673 57.094 56.400 0.035 0.000 0.861 29 E CB 0.210 29.926 29.700 0.027 0.000 0.817 29 E HN 0.385 nan 8.360 nan 0.000 0.485 30 K N 0.797 121.225 120.400 0.047 0.000 1.991 30 K HA 0.019 4.339 4.320 0.000 0.000 0.207 30 K C 2.207 178.848 176.600 0.069 0.000 1.045 30 K CA 1.298 57.618 56.287 0.055 0.000 0.937 30 K CB -0.310 32.227 32.500 0.062 0.000 0.720 30 K HN 0.135 nan 8.250 nan 0.000 0.438 31 I N 1.812 122.427 120.570 0.076 0.000 2.145 31 I HA -0.386 3.784 4.170 0.000 0.000 0.244 31 I C 1.919 178.085 176.117 0.082 0.000 1.075 31 I CA 1.675 63.026 61.300 0.087 0.000 1.332 31 I CB 0.019 38.070 38.000 0.084 0.000 1.033 31 I HN 0.179 nan 8.210 nan 0.000 0.410 32 K N 0.413 120.853 120.400 0.067 0.000 2.147 32 K HA -0.148 4.172 4.320 0.000 0.000 0.205 32 K C 2.029 178.667 176.600 0.063 0.000 1.049 32 K CA 1.312 57.636 56.287 0.062 0.000 0.936 32 K CB -0.160 32.370 32.500 0.049 0.000 0.722 32 K HN 0.467 nan 8.250 nan 0.000 0.446 33 A N 1.213 124.069 122.820 0.059 0.000 1.898 33 A HA -0.041 4.279 4.320 0.000 0.000 0.214 33 A C 2.037 179.660 177.584 0.064 0.000 1.183 33 A CA 0.782 52.851 52.037 0.054 0.000 0.622 33 A CB -0.426 18.601 19.000 0.045 0.000 0.824 33 A HN 0.120 nan 8.150 nan 0.000 0.444 34 L N -0.239 121.031 121.223 0.078 0.000 2.127 34 L HA -0.165 4.175 4.340 0.000 0.000 0.211 34 L C 2.439 179.378 176.870 0.115 0.000 1.089 34 L CA 1.044 55.941 54.840 0.095 0.000 0.757 34 L CB -0.652 41.475 42.059 0.113 0.000 0.899 34 L HN 0.249 nan 8.230 nan 0.000 0.434 35 V N -0.177 119.808 119.914 0.119 0.000 2.379 35 V HA -0.233 3.887 4.120 0.000 0.000 0.245 35 V C 2.528 178.692 176.094 0.116 0.000 1.044 35 V CA 1.853 64.239 62.300 0.143 0.000 1.036 35 V CB -0.487 31.410 31.823 0.124 0.000 0.664 35 V HN 0.520 nan 8.190 nan 0.000 0.453 36 E N 0.351 120.602 120.200 0.084 0.000 2.150 36 E HA -0.197 4.154 4.350 0.000 0.000 0.193 36 E C 2.172 178.804 176.600 0.053 0.000 0.985 36 E CA 1.463 57.902 56.400 0.066 0.000 0.814 36 E CB -0.096 29.636 29.700 0.052 0.000 0.752 36 E HN 0.628 nan 8.360 nan 0.000 0.466 37 I N 0.437 121.037 120.570 0.050 0.000 2.315 37 I HA -0.270 3.900 4.170 0.000 0.000 0.248 37 I C 2.551 178.678 176.117 0.018 0.000 1.117 37 I CA 0.613 61.934 61.300 0.035 0.000 1.404 37 I CB -0.224 37.798 38.000 0.038 0.000 1.071 37 I HN 0.252 nan 8.210 nan 0.000 0.419 38 C N 0.559 119.866 119.300 0.012 0.000 2.464 38 C HA -0.082 4.378 4.460 0.000 0.000 0.278 38 C C 3.042 178.001 174.990 -0.050 0.000 1.375 38 C CA 1.561 60.510 59.018 -0.114 0.000 1.761 38 C CB -1.106 26.533 27.740 -0.169 0.000 1.944 38 C HN 0.613 nan 8.230 nan 0.000 0.509 39 T N -1.642 112.956 114.554 0.074 0.000 3.023 39 T HA -0.096 4.254 4.350 0.000 0.000 0.266 39 T C 1.492 176.232 174.700 0.065 0.000 1.093 39 T CA 1.470 63.637 62.100 0.110 0.000 1.129 39 T CB -0.162 68.769 68.868 0.106 0.000 0.899 39 T HN 0.445 nan 8.240 nan 0.000 0.491 40 E N 1.133 121.358 120.200 0.041 0.000 2.112 40 E HA 0.147 4.497 4.350 0.000 0.000 0.190 40 E C 2.110 178.729 176.600 0.031 0.000 0.979 40 E CA 0.843 57.265 56.400 0.036 0.000 0.814 40 E CB -0.417 29.301 29.700 0.031 0.000 0.762 40 E HN 0.511 nan 8.360 nan 0.000 0.460 41 M N -0.204 119.400 119.600 0.006 0.000 2.254 41 M HA -0.056 4.424 4.480 0.000 0.000 0.265 41 M C 2.095 178.378 176.300 -0.028 0.000 1.066 41 M CA 1.265 56.557 55.300 -0.014 0.000 1.123 41 M CB -0.081 32.478 32.600 -0.069 0.000 1.388 41 M HN 0.132 nan 8.290 nan 0.000 0.425 42 E N 0.547 120.747 120.200 -0.000 0.000 2.299 42 E HA -0.175 4.176 4.350 0.000 0.000 0.193 42 E C 1.801 178.442 176.600 0.069 0.000 0.998 42 E CA 0.719 57.168 56.400 0.082 0.000 0.851 42 E CB 0.293 30.149 29.700 0.260 0.000 0.795 42 E HN 0.113 nan 8.360 nan 0.000 0.492 43 K N 1.104 121.538 120.400 0.056 0.000 2.228 43 K HA -0.074 4.246 4.320 0.000 0.000 0.202 43 K C 0.876 177.502 176.600 0.043 0.000 1.051 43 K CA 1.124 57.441 56.287 0.049 0.000 0.960 43 K CB 0.261 32.789 32.500 0.047 0.000 0.743 43 K HN 0.116 nan 8.250 nan 0.000 0.458 44 E N -1.164 119.061 120.200 0.043 0.000 2.501 44 E HA 0.190 4.540 4.350 0.000 0.000 0.200 44 E C 0.481 177.103 176.600 0.037 0.000 1.016 44 E CA 0.277 56.706 56.400 0.048 0.000 0.921 44 E CB 0.538 30.278 29.700 0.067 0.000 1.034 44 E HN 0.395 nan 8.360 nan 0.000 0.468 45 G N 2.355 111.170 108.800 0.024 0.000 2.180 45 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 45 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 45 G C 1.142 176.024 174.900 -0.030 0.000 0.989 45 G CA 0.805 45.910 45.100 0.010 0.000 0.692 45 G HN 0.101 nan 8.290 nan 0.000 0.526 46 K N -0.555 119.808 120.400 -0.062 0.000 2.097 46 K HA 0.133 4.453 4.320 0.000 0.000 0.206 46 K C 1.523 177.952 176.600 -0.284 0.000 1.049 46 K CA 1.181 57.352 56.287 -0.193 0.000 0.933 46 K CB 0.044 32.422 32.500 -0.204 0.000 0.717 46 K HN 0.646 nan 8.250 nan 0.000 0.442 47 I N -1.551 118.912 120.570 -0.178 0.000 3.239 47 I HA 0.199 4.369 4.170 0.000 0.000 0.314 47 I C -0.568 175.593 176.117 0.072 0.000 1.126 47 I CA -0.968 60.274 61.300 -0.097 0.000 0.973 47 I CB 2.381 40.272 38.000 -0.182 0.000 1.252 47 I HN -0.285 nan 8.210 nan 0.000 0.463 48 S N 1.820 117.631 115.700 0.185 0.000 2.649 48 S HA 0.247 4.717 4.470 0.000 0.000 0.274 48 S C -0.914 173.734 174.600 0.080 0.000 1.176 48 S CA -0.789 57.502 58.200 0.152 0.000 0.988 48 S CB 0.988 64.217 63.200 0.048 0.000 1.071 48 S HN 0.563 nan 8.310 nan 0.000 0.478 49 K N 5.846 126.177 120.400 -0.114 0.000 2.511 49 K HA 0.192 4.512 4.320 0.000 0.000 0.280 49 K C 0.316 176.773 176.600 -0.237 0.000 1.008 49 K CA 0.141 56.155 56.287 -0.456 0.000 1.050 49 K CB 0.040 32.262 32.500 -0.462 0.000 0.889 49 K HN 0.680 nan 8.250 nan 0.000 0.484 50 I N -0.200 120.224 120.570 -0.244 0.000 3.654 50 I HA 0.771 4.941 4.170 0.000 0.000 0.278 50 I C 0.228 176.271 176.117 -0.123 0.000 1.193 50 I CA -1.162 60.055 61.300 -0.139 0.000 1.087 50 I CB 1.766 39.708 38.000 -0.096 0.000 1.372 50 I HN 0.669 nan 8.210 nan 0.000 0.507 51 G N -0.382 108.371 108.800 -0.079 0.000 2.975 51 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 51 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 51 G C -2.507 172.364 174.900 -0.048 0.000 1.334 51 G CA -0.791 44.270 45.100 -0.066 0.000 0.843 51 G HN 0.522 nan 8.290 nan 0.000 0.548 52 P HA 0.049 nan 4.420 nan 0.000 0.250 52 P C 0.197 177.478 177.300 -0.032 0.000 1.239 52 P CA 0.844 63.922 63.100 -0.037 0.000 0.756 52 P CB 0.451 32.131 31.700 -0.034 0.000 1.013 53 E N -0.988 119.197 120.200 -0.025 0.000 2.389 53 E HA 0.048 4.398 4.350 0.000 0.000 0.199 53 E C 0.818 177.413 176.600 -0.009 0.000 0.978 53 E CA 0.002 56.392 56.400 -0.017 0.000 0.912 53 E CB -0.269 29.426 29.700 -0.009 0.000 0.907 53 E HN 0.097 nan 8.360 nan 0.000 0.494 54 N N 1.735 120.438 118.700 0.005 0.000 2.401 54 N HA 0.058 4.798 4.740 0.000 0.000 0.255 54 N C -2.152 173.349 175.510 -0.016 0.000 1.110 54 N CA -1.353 51.728 53.050 0.050 0.000 0.949 54 N CB 1.065 39.605 38.487 0.088 0.000 1.110 54 N HN -0.131 nan 8.380 nan 0.000 0.490 55 P HA 0.177 nan 4.420 nan 0.000 0.255 55 P C -1.076 175.921 177.300 -0.506 0.000 1.357 55 P CA 0.361 63.236 63.100 -0.374 0.000 0.839 55 P CB -0.199 31.178 31.700 -0.537 0.000 1.356 56 Y N -0.955 119.340 120.300 -0.008 0.000 2.602 56 Y HA 0.610 5.160 4.550 0.000 0.000 0.342 56 Y C 0.530 176.429 175.900 -0.002 0.000 1.029 56 Y CA -0.949 57.145 58.100 -0.009 0.000 1.080 56 Y CB 1.820 40.286 38.460 0.009 0.000 1.284 56 Y HN -0.239 nan 8.280 nan 0.000 0.485 57 N N -0.643 118.158 118.700 0.168 0.000 2.859 57 N HA 0.428 5.168 4.740 0.000 0.000 0.250 57 N C -2.021 173.537 175.510 0.080 0.000 1.341 57 N CA -0.333 52.779 53.050 0.104 0.000 0.881 57 N CB 2.492 40.992 38.487 0.022 0.000 1.516 57 N HN 0.684 nan 8.380 nan 0.000 0.503 58 T N 1.838 116.436 114.554 0.072 0.000 2.916 58 T HA 0.466 4.817 4.350 0.000 0.000 0.298 58 T C -2.844 171.784 174.700 -0.120 0.000 1.031 58 T CA -0.817 61.281 62.100 -0.003 0.000 0.993 58 T CB 2.170 71.078 68.868 0.066 0.000 1.045 58 T HN 0.269 nan 8.240 nan 0.000 0.454 59 P HA 0.227 nan 4.420 nan 0.000 0.266 59 P C -0.918 176.064 177.300 -0.530 0.000 1.215 59 P CA -0.218 62.635 63.100 -0.411 0.000 0.763 59 P CB 0.337 31.748 31.700 -0.482 0.000 0.806 60 V N 5.343 125.009 119.914 -0.413 0.000 2.472 60 V HA 0.475 4.595 4.120 0.000 0.000 0.290 60 V C 0.084 176.041 176.094 -0.229 0.000 1.037 60 V CA -0.241 61.879 62.300 -0.300 0.000 0.908 60 V CB 0.699 32.478 31.823 -0.072 0.000 0.985 60 V HN 0.456 nan 8.190 nan 0.000 0.454 61 F N 1.126 121.054 119.950 -0.037 0.000 2.664 61 F HA 0.836 5.363 4.527 0.000 0.000 0.329 61 F C 0.073 175.871 175.800 -0.004 0.000 1.090 61 F CA -1.264 56.736 58.000 0.000 0.000 0.978 61 F CB 2.260 41.261 39.000 0.002 0.000 1.378 61 F HN 0.520 nan 8.300 nan 0.000 0.495 62 A N 2.007 124.967 122.820 0.233 0.000 2.457 62 A HA 0.598 4.918 4.320 0.000 0.000 0.283 62 A C -1.023 176.593 177.584 0.054 0.000 1.166 62 A CA -0.419 51.684 52.037 0.110 0.000 0.740 62 A CB 0.396 19.451 19.000 0.091 0.000 1.181 62 A HN 0.632 nan 8.150 nan 0.000 0.446 63 I N 2.617 123.215 120.570 0.046 0.000 2.556 63 I HA 0.192 4.362 4.170 0.000 0.000 0.284 63 I C 1.877 177.999 176.117 0.008 0.000 1.114 63 I CA 0.202 61.513 61.300 0.019 0.000 1.418 63 I CB 1.181 39.197 38.000 0.026 0.000 1.394 63 I HN 0.859 nan 8.210 nan 0.000 0.552 64 K N 5.538 125.934 120.400 -0.007 0.000 2.097 64 K HA -0.089 4.231 4.320 0.000 0.000 0.205 64 K C 1.186 177.782 176.600 -0.007 0.000 1.050 64 K CA 1.150 57.431 56.287 -0.009 0.000 0.938 64 K CB -0.203 32.284 32.500 -0.021 0.000 0.718 64 K HN 0.486 nan 8.250 nan 0.000 0.442 65 K N 1.647 122.042 120.400 -0.008 0.000 2.297 65 K HA 0.400 4.720 4.320 0.000 0.000 0.286 65 K C -0.315 176.283 176.600 -0.002 0.000 1.053 65 K CA 0.279 56.562 56.287 -0.008 0.000 0.940 65 K CB 0.853 33.346 32.500 -0.011 0.000 1.019 65 K HN 0.301 nan 8.250 nan 0.000 0.475 66 K N 3.402 123.799 120.400 -0.004 0.000 2.273 66 K HA 0.210 4.530 4.320 0.000 0.000 0.287 66 K C -0.934 175.664 176.600 -0.003 0.000 1.089 66 K CA -0.441 55.844 56.287 -0.003 0.000 0.909 66 K CB -0.324 32.174 32.500 -0.003 0.000 1.123 66 K HN 0.779 nan 8.250 nan 0.000 0.473 67 D N 1.508 121.907 120.400 -0.002 0.000 2.198 67 D HA 0.297 4.937 4.640 0.000 0.000 0.245 67 D C 0.533 176.831 176.300 -0.003 0.000 1.079 67 D CA 0.737 54.736 54.000 -0.001 0.000 0.854 67 D CB 1.520 42.322 40.800 0.003 0.000 1.148 67 D HN 0.726 nan 8.370 nan 0.000 0.456 68 S N 1.934 117.633 115.700 -0.001 0.000 3.641 68 S HA -0.309 4.161 4.470 0.000 0.000 0.346 68 S C 0.674 175.272 174.600 -0.004 0.000 1.074 68 S CA 0.935 59.135 58.200 -0.000 0.000 1.026 68 S CB -2.822 60.378 63.200 -0.000 0.000 0.908 68 S HN 1.521 nan 8.310 nan 0.000 0.479 69 T N -5.641 108.911 114.554 -0.003 0.000 4.039 69 T HA 0.040 4.391 4.350 0.000 0.000 0.352 69 T C -0.037 174.660 174.700 -0.005 0.000 0.756 69 T CA 2.102 64.200 62.100 -0.003 0.000 1.923 69 T CB -3.083 65.785 68.868 -0.001 0.000 1.848 69 T HN 2.574 nan 8.240 nan 0.000 0.835 70 K N -1.273 119.123 120.400 -0.007 0.000 2.604 70 K HA 0.600 4.920 4.320 0.000 0.000 0.247 70 K C -0.258 176.339 176.600 -0.006 0.000 0.956 70 K CA -0.170 56.111 56.287 -0.010 0.000 0.896 70 K CB 0.375 32.862 32.500 -0.021 0.000 1.131 70 K HN 1.640 nan 8.250 nan 0.000 0.440 71 W N 4.245 125.545 121.300 0.000 0.000 2.292 71 W HA 0.575 5.236 4.660 0.000 0.000 0.352 71 W C 0.297 176.822 176.519 0.010 0.000 0.962 71 W CA -0.905 56.444 57.345 0.007 0.000 1.496 71 W CB -0.436 29.030 29.460 0.010 0.000 1.381 71 W HN 0.914 nan 8.180 nan 0.000 0.363 72 R N 2.163 122.668 120.500 0.007 0.000 2.523 72 R HA 0.483 4.823 4.340 0.000 0.000 0.229 72 R C 0.022 176.337 176.300 0.024 0.000 1.265 72 R CA -0.726 55.380 56.100 0.010 0.000 1.081 72 R CB 1.078 31.374 30.300 -0.006 0.000 1.540 72 R HN 0.544 nan 8.270 nan 0.000 0.560 73 K N 2.314 122.729 120.400 0.024 0.000 2.292 73 K HA 0.171 4.492 4.320 0.000 0.000 0.270 73 K C -1.057 175.542 176.600 -0.003 0.000 1.062 73 K CA -0.385 55.912 56.287 0.016 0.000 0.916 73 K CB 0.595 33.096 32.500 0.003 0.000 1.166 73 K HN 0.310 nan 8.250 nan 0.000 0.458 74 L N 5.090 126.320 121.223 0.012 0.000 2.305 74 L HA 0.300 4.640 4.340 0.000 0.000 0.281 74 L C -1.067 175.735 176.870 -0.113 0.000 1.085 74 L CA -0.229 54.608 54.840 -0.006 0.000 0.813 74 L CB 1.369 43.466 42.059 0.064 0.000 1.157 74 L HN 0.321 nan 8.230 nan 0.000 0.436 75 V N 3.476 123.237 119.914 -0.256 0.000 2.667 75 V HA 0.380 4.500 4.120 0.000 0.000 0.308 75 V C -0.867 174.884 176.094 -0.572 0.000 1.048 75 V CA -0.695 61.271 62.300 -0.556 0.000 0.928 75 V CB 1.834 33.077 31.823 -0.967 0.000 1.004 75 V HN 0.741 nan 8.190 nan 0.000 0.444 76 D N 1.632 121.679 120.400 -0.589 0.000 2.454 76 D HA 0.411 5.051 4.640 0.000 0.000 0.225 76 D C -0.033 176.054 176.300 -0.355 0.000 1.081 76 D CA -0.269 53.512 54.000 -0.366 0.000 0.864 76 D CB 0.715 41.363 40.800 -0.253 0.000 1.040 76 D HN 0.311 nan 8.370 nan 0.000 0.517 77 F N 1.979 121.929 119.950 0.000 0.000 2.765 77 F HA 0.259 4.787 4.527 0.000 0.000 0.302 77 F C 2.157 177.993 175.800 0.061 0.000 1.111 77 F CA -0.167 57.861 58.000 0.046 0.000 1.359 77 F CB -0.082 38.987 39.000 0.115 0.000 1.097 77 F HN 0.318 nan 8.300 nan 0.000 0.577 78 R N 0.285 120.883 120.500 0.163 0.000 2.178 78 R HA -0.283 4.058 4.340 0.000 0.000 0.257 78 R C 1.966 178.338 176.300 0.120 0.000 1.163 78 R CA 2.017 58.190 56.100 0.123 0.000 0.981 78 R CB -0.276 30.074 30.300 0.083 0.000 0.878 78 R HN 0.195 nan 8.270 nan 0.000 0.454 79 E N 0.428 120.701 120.200 0.121 0.000 2.028 79 E HA -0.116 4.235 4.350 0.000 0.000 0.190 79 E C 1.722 178.401 176.600 0.131 0.000 0.984 79 E CA 0.644 57.107 56.400 0.104 0.000 0.800 79 E CB -0.267 29.481 29.700 0.081 0.000 0.758 79 E HN 0.090 nan 8.360 nan 0.000 0.448 80 L N 1.393 122.733 121.223 0.195 0.000 2.013 80 L HA -0.219 4.121 4.340 0.000 0.000 0.212 80 L C 1.219 178.232 176.870 0.237 0.000 1.073 80 L CA 2.041 57.019 54.840 0.229 0.000 0.753 80 L CB -1.013 41.241 42.059 0.325 0.000 0.890 80 L HN 0.133 nan 8.230 nan 0.000 0.432 81 N N -0.414 118.410 118.700 0.206 0.000 2.588 81 N HA -0.166 4.574 4.740 0.000 0.000 0.190 81 N C 1.398 176.951 175.510 0.071 0.000 1.094 81 N CA 1.124 54.224 53.050 0.084 0.000 0.921 81 N CB -0.193 38.315 38.487 0.035 0.000 0.959 81 N HN 0.517 nan 8.380 nan 0.000 0.448 82 K N -0.088 120.368 120.400 0.093 0.000 2.242 82 K HA 0.180 4.500 4.320 0.000 0.000 0.200 82 K C 1.571 178.216 176.600 0.076 0.000 1.050 82 K CA 0.396 56.724 56.287 0.069 0.000 0.981 82 K CB 0.266 32.804 32.500 0.062 0.000 0.795 82 K HN 0.110 nan 8.250 nan 0.000 0.477 83 R N 0.411 120.970 120.500 0.098 0.000 2.210 83 R HA 0.077 4.417 4.340 0.000 0.000 0.203 83 R C 0.329 176.731 176.300 0.170 0.000 1.010 83 R CA 0.412 56.568 56.100 0.094 0.000 1.008 83 R CB 0.257 30.582 30.300 0.042 0.000 0.923 83 R HN -0.085 nan 8.270 nan 0.000 0.469 84 T N 3.322 118.024 114.554 0.247 0.000 2.751 84 T HA 0.010 4.360 4.350 0.000 0.000 0.290 84 T C -0.074 174.745 174.700 0.199 0.000 0.919 84 T CA -0.147 62.166 62.100 0.355 0.000 1.136 84 T CB 0.636 69.734 68.868 0.385 0.000 0.875 84 T HN 0.269 nan 8.240 nan 0.000 0.532 85 Q N 3.440 123.338 119.800 0.163 0.000 2.411 85 Q HA -0.073 4.267 4.340 0.000 0.000 0.348 85 Q C -0.424 175.582 176.000 0.009 0.000 1.261 85 Q CA 0.205 56.020 55.803 0.020 0.000 1.040 85 Q CB 0.471 29.139 28.738 -0.117 0.000 1.263 85 Q HN 0.425 nan 8.270 nan 0.000 0.435 86 D N 0.431 120.813 120.400 -0.028 0.000 2.371 86 D HA 0.347 4.988 4.640 0.000 0.000 0.242 86 D C -0.577 175.694 176.300 -0.050 0.000 1.218 86 D CA 0.127 54.153 54.000 0.044 0.000 0.945 86 D CB 0.361 41.182 40.800 0.036 0.000 1.137 86 D HN 0.411 nan 8.370 nan 0.000 0.464 87 F N -0.994 118.926 119.950 -0.051 0.000 3.012 87 F HA 0.455 4.982 4.527 0.000 0.000 0.346 87 F C -0.722 175.125 175.800 0.078 0.000 1.239 87 F CA -0.949 57.041 58.000 -0.018 0.000 1.028 87 F CB 1.231 40.165 39.000 -0.110 0.000 1.497 87 F HN 0.213 nan 8.300 nan 0.000 0.521 88 W N 1.901 123.291 121.300 0.151 0.000 2.715 88 W HA 0.369 5.029 4.660 0.000 0.000 0.331 88 W C -1.388 175.150 176.519 0.032 0.000 1.031 88 W CA -0.604 56.772 57.345 0.051 0.000 1.237 88 W CB 1.680 31.149 29.460 0.014 0.000 1.378 88 W HN 0.363 nan 8.180 nan 0.000 0.454 89 E N 5.036 124.823 120.200 -0.689 0.000 1.998 89 E HA 0.054 4.404 4.350 0.000 0.000 0.257 89 E C 1.535 177.858 176.600 -0.463 0.000 1.038 89 E CA -0.053 56.096 56.400 -0.420 0.000 0.869 89 E CB 0.791 30.284 29.700 -0.346 0.000 1.135 89 E HN 0.512 nan 8.360 nan 0.000 0.430 90 V N 0.772 120.684 119.914 -0.005 0.000 2.242 90 V HA -0.336 3.784 4.120 0.000 0.000 0.257 90 V C 0.973 177.194 176.094 0.212 0.000 1.073 90 V CA 1.634 64.131 62.300 0.328 0.000 1.058 90 V CB -0.534 31.431 31.823 0.236 0.000 0.664 90 V HN 0.365 nan 8.190 nan 0.000 0.451 91 Q N -0.118 119.725 119.800 0.073 0.000 2.396 91 Q HA 0.481 4.822 4.340 0.000 0.000 0.221 91 Q C 0.726 176.737 176.000 0.018 0.000 1.025 91 Q CA -0.178 55.658 55.803 0.056 0.000 0.946 91 Q CB 1.029 29.799 28.738 0.052 0.000 1.224 91 Q HN 0.628 nan 8.270 nan 0.000 0.539 92 L N 0.263 121.499 121.223 0.021 0.000 2.653 92 L HA 0.306 4.646 4.340 0.000 0.000 0.232 92 L C 0.845 177.704 176.870 -0.018 0.000 1.169 92 L CA 0.106 54.947 54.840 0.001 0.000 0.951 92 L CB -0.550 41.511 42.059 0.003 0.000 1.181 92 L HN 0.766 nan 8.230 nan 0.000 0.460 93 G N -0.123 108.669 108.800 -0.015 0.000 2.325 93 G HA2 0.060 4.020 3.960 0.000 0.000 0.285 93 G HA3 0.060 4.020 3.960 0.000 0.000 0.285 93 G C -1.101 173.792 174.900 -0.012 0.000 1.303 93 G CA -0.920 44.169 45.100 -0.019 0.000 0.970 93 G HN -0.089 nan 8.290 nan 0.000 0.490 94 I N 1.770 122.310 120.570 -0.050 0.000 2.677 94 I HA 0.403 4.574 4.170 0.000 0.000 0.305 94 I C -1.567 174.463 176.117 -0.145 0.000 0.988 94 I CA -1.789 59.430 61.300 -0.136 0.000 1.260 94 I CB 1.698 39.543 38.000 -0.259 0.000 1.410 94 I HN 0.321 nan 8.210 nan 0.000 0.523 95 P HA 0.190 nan 4.420 nan 0.000 0.274 95 P C -1.166 176.007 177.300 -0.213 0.000 1.256 95 P CA -0.131 62.873 63.100 -0.160 0.000 0.795 95 P CB 0.393 32.022 31.700 -0.117 0.000 1.038 96 H N 0.517 119.380 119.070 -0.345 0.000 2.782 96 H HA 0.229 4.785 4.556 0.000 0.000 0.347 96 H C -2.178 172.797 175.328 -0.589 0.000 1.038 96 H CA -2.049 53.724 56.048 -0.458 0.000 1.255 96 H CB 1.971 31.525 29.762 -0.346 0.000 1.623 96 H HN 0.131 nan 8.280 nan 0.000 0.525 97 P HA -0.180 nan 4.420 nan 0.000 0.218 97 P C 1.090 178.003 177.300 -0.644 0.000 1.152 97 P CA 2.137 64.591 63.100 -1.076 0.000 0.857 97 P CB 0.042 30.533 31.700 -2.014 0.000 0.787 98 A N -0.844 121.748 122.820 -0.380 0.000 2.248 98 A HA 0.042 4.362 4.320 0.000 0.000 0.210 98 A C 2.274 180.094 177.584 0.394 0.000 1.174 98 A CA 1.500 53.678 52.037 0.234 0.000 0.750 98 A CB -1.511 17.849 19.000 0.600 0.000 0.780 98 A HN 0.315 nan 8.150 nan 0.000 0.478 99 G N 0.045 108.931 108.800 0.144 0.000 2.395 99 G HA2 0.136 4.096 3.960 0.000 0.000 0.214 99 G HA3 0.136 4.096 3.960 0.000 0.000 0.214 99 G C 0.766 175.861 174.900 0.324 0.000 1.177 99 G CA 0.119 45.303 45.100 0.140 0.000 0.794 99 G HN 0.451 nan 8.290 nan 0.000 0.532 100 L N 0.495 121.813 121.223 0.158 0.000 2.517 100 L HA 0.136 4.476 4.340 0.000 0.000 0.294 100 L C 0.372 177.413 176.870 0.286 0.000 1.264 100 L CA 0.536 55.456 54.840 0.133 0.000 0.839 100 L CB 0.176 42.242 42.059 0.011 0.000 1.098 100 L HN 0.152 nan 8.230 nan 0.000 0.525 101 K N 1.113 121.594 120.400 0.135 0.000 2.306 101 K HA 0.442 4.762 4.320 0.000 0.000 0.236 101 K C -0.920 175.638 176.600 -0.071 0.000 1.013 101 K CA -1.137 55.203 56.287 0.087 0.000 0.857 101 K CB 1.301 33.810 32.500 0.015 0.000 1.214 101 K HN 0.269 nan 8.250 nan 0.000 0.449 102 K N 2.004 122.364 120.400 -0.068 0.000 2.363 102 K HA 0.081 4.401 4.320 0.000 0.000 0.289 102 K C -0.561 175.980 176.600 -0.099 0.000 1.063 102 K CA 0.057 56.250 56.287 -0.157 0.000 0.967 102 K CB 0.316 32.796 32.500 -0.034 0.000 0.987 102 K HN 0.069 nan 8.250 nan 0.000 0.473 103 K N 3.901 124.226 120.400 -0.126 0.000 2.404 103 K HA 0.132 4.452 4.320 0.000 0.000 0.257 103 K C 0.430 176.989 176.600 -0.070 0.000 1.026 103 K CA -0.317 55.930 56.287 -0.067 0.000 0.951 103 K CB 1.111 33.581 32.500 -0.049 0.000 1.203 103 K HN 0.444 nan 8.250 nan 0.000 0.446 104 K N 0.837 121.213 120.400 -0.039 0.000 2.063 104 K HA -0.220 4.100 4.320 0.000 0.000 0.225 104 K C 0.365 176.926 176.600 -0.064 0.000 0.954 104 K CA 1.946 58.213 56.287 -0.033 0.000 0.988 104 K CB -0.231 32.257 32.500 -0.019 0.000 0.842 104 K HN 0.476 nan 8.250 nan 0.000 0.475 105 S N -0.126 115.490 115.700 -0.140 0.000 2.549 105 S HA 0.515 4.985 4.470 0.000 0.000 0.297 105 S C -0.515 173.876 174.600 -0.348 0.000 1.115 105 S CA -1.026 57.001 58.200 -0.287 0.000 1.059 105 S CB 2.559 65.400 63.200 -0.600 0.000 1.046 105 S HN 0.097 nan 8.310 nan 0.000 0.506 106 V N 1.737 121.431 119.914 -0.366 0.000 2.925 106 V HA 0.728 4.848 4.120 0.000 0.000 0.311 106 V C -0.630 174.946 176.094 -0.863 0.000 1.104 106 V CA -0.574 61.345 62.300 -0.634 0.000 0.954 106 V CB 2.578 33.971 31.823 -0.716 0.000 1.022 106 V HN 0.982 nan 8.190 nan 0.000 0.427 107 T N 2.276 116.334 114.554 -0.827 0.000 3.071 107 T HA 0.539 4.889 4.350 0.000 0.000 0.311 107 T C -1.109 173.277 174.700 -0.524 0.000 1.042 107 T CA -0.433 61.350 62.100 -0.528 0.000 1.028 107 T CB 1.773 70.572 68.868 -0.115 0.000 1.068 107 T HN 0.367 nan 8.240 nan 0.000 0.451 108 V N 4.573 124.275 119.914 -0.354 0.000 2.409 108 V HA 0.514 4.634 4.120 0.000 0.000 0.291 108 V C -0.275 175.793 176.094 -0.044 0.000 1.020 108 V CA -0.797 61.333 62.300 -0.283 0.000 0.848 108 V CB 1.312 32.886 31.823 -0.415 0.000 0.990 108 V HN 0.717 nan 8.190 nan 0.000 0.430 109 L N 3.718 124.948 121.223 0.012 0.000 2.343 109 L HA 0.623 4.963 4.340 0.000 0.000 0.275 109 L C -0.313 176.640 176.870 0.138 0.000 1.056 109 L CA -0.399 54.496 54.840 0.091 0.000 0.804 109 L CB 1.504 43.592 42.059 0.049 0.000 1.203 109 L HN 0.532 nan 8.230 nan 0.000 0.440 110 D N 1.410 121.903 120.400 0.156 0.000 2.308 110 D HA 0.293 4.933 4.640 0.000 0.000 0.242 110 D C -0.902 175.475 176.300 0.128 0.000 1.059 110 D CA -0.397 53.696 54.000 0.155 0.000 0.830 110 D CB 2.105 43.005 40.800 0.167 0.000 1.161 110 D HN 0.071 nan 8.370 nan 0.000 0.494 111 V N 3.792 123.783 119.914 0.129 0.000 2.356 111 V HA 0.436 4.556 4.120 0.000 0.000 0.258 111 V C 1.313 177.464 176.094 0.096 0.000 1.065 111 V CA -0.757 61.626 62.300 0.138 0.000 0.935 111 V CB 0.753 32.704 31.823 0.214 0.000 1.061 111 V HN 0.625 nan 8.190 nan 0.000 0.484 112 G N 2.804 111.657 108.800 0.089 0.000 2.354 112 G HA2 0.366 4.326 3.960 0.000 0.000 0.266 112 G HA3 0.366 4.326 3.960 0.000 0.000 0.266 112 G C 0.162 175.094 174.900 0.054 0.000 1.242 112 G CA -0.194 44.938 45.100 0.054 0.000 0.923 112 G HN 0.858 nan 8.290 nan 0.000 0.476 113 D N 0.652 121.047 120.400 -0.008 0.000 2.751 113 D HA -0.235 4.405 4.640 0.000 0.000 0.233 113 D C 1.754 178.143 176.300 0.149 0.000 1.149 113 D CA 1.155 55.144 54.000 -0.018 0.000 0.682 113 D CB -1.063 39.722 40.800 -0.025 0.000 1.068 113 D HN 0.683 nan 8.370 nan 0.000 0.429 114 A N -0.364 122.524 122.820 0.113 0.000 1.863 114 A HA -0.321 3.999 4.320 0.000 0.000 0.218 114 A C 1.827 179.605 177.584 0.324 0.000 1.233 114 A CA 1.978 54.123 52.037 0.180 0.000 0.655 114 A CB -0.894 18.009 19.000 -0.163 0.000 0.839 114 A HN 0.406 nan 8.150 nan 0.000 0.454 115 Y N -1.299 118.966 120.300 -0.058 0.000 2.193 115 Y HA -0.213 4.337 4.550 0.000 0.000 0.285 115 Y C 2.185 178.265 175.900 0.300 0.000 1.166 115 Y CA 1.139 59.312 58.100 0.123 0.000 1.181 115 Y CB -1.074 37.479 38.460 0.155 0.000 0.976 115 Y HN 0.339 nan 8.280 nan 0.000 0.520 116 F N -0.771 119.316 119.950 0.228 0.000 2.546 116 F HA -0.134 4.394 4.527 0.000 0.000 0.298 116 F C 2.259 178.141 175.800 0.137 0.000 1.120 116 F CA 0.745 58.836 58.000 0.152 0.000 1.456 116 F CB -0.666 38.388 39.000 0.091 0.000 1.088 116 F HN -0.088 nan 8.300 nan 0.000 0.572 117 S N -0.589 115.313 115.700 0.336 0.000 2.303 117 S HA 0.008 4.478 4.470 0.000 0.000 0.207 117 S C 0.779 175.492 174.600 0.187 0.000 1.025 117 S CA 0.084 58.431 58.200 0.246 0.000 0.953 117 S CB -0.416 62.945 63.200 0.268 0.000 0.932 117 S HN -0.126 nan 8.310 nan 0.000 0.472 118 V N 5.663 125.707 119.914 0.217 0.000 2.681 118 V HA 0.046 4.166 4.120 0.000 0.000 0.306 118 V C -1.864 174.279 176.094 0.082 0.000 1.077 118 V CA -0.604 61.770 62.300 0.123 0.000 1.224 118 V CB -0.390 31.517 31.823 0.139 0.000 0.879 118 V HN 0.363 nan 8.190 nan 0.000 0.494 119 P HA 0.408 nan 4.420 nan 0.000 0.278 119 P C -0.957 176.344 177.300 0.002 0.000 1.258 119 P CA -0.670 62.443 63.100 0.021 0.000 0.811 119 P CB 1.729 33.443 31.700 0.024 0.000 1.063 120 L N 1.017 122.229 121.223 -0.019 0.000 2.334 120 L HA 0.433 4.773 4.340 0.000 0.000 0.276 120 L C -0.017 176.832 176.870 -0.035 0.000 1.014 120 L CA -0.629 54.182 54.840 -0.048 0.000 0.815 120 L CB 0.952 42.945 42.059 -0.110 0.000 1.268 120 L HN 0.266 nan 8.230 nan 0.000 0.428 121 D N 2.867 123.249 120.400 -0.030 0.000 2.661 121 D HA -0.166 4.474 4.640 0.000 0.000 0.244 121 D C 1.029 177.320 176.300 -0.015 0.000 1.196 121 D CA 0.622 54.615 54.000 -0.011 0.000 0.881 121 D CB 0.872 41.671 40.800 -0.002 0.000 1.141 121 D HN 0.809 nan 8.370 nan 0.000 0.530 122 E N 3.377 123.564 120.200 -0.021 0.000 2.233 122 E HA -0.249 4.101 4.350 0.000 0.000 0.199 122 E C 0.824 177.385 176.600 -0.065 0.000 1.004 122 E CA 1.834 58.212 56.400 -0.036 0.000 0.819 122 E CB 0.200 29.884 29.700 -0.026 0.000 0.738 122 E HN 0.499 nan 8.360 nan 0.000 0.478 123 D N -0.399 119.965 120.400 -0.060 0.000 2.085 123 D HA -0.141 4.499 4.640 0.000 0.000 0.199 123 D C 1.399 177.545 176.300 -0.256 0.000 0.981 123 D CA 0.881 54.809 54.000 -0.122 0.000 0.834 123 D CB -0.619 40.137 40.800 -0.073 0.000 0.992 123 D HN 0.269 nan 8.370 nan 0.000 0.457 124 F N 1.944 121.683 119.950 -0.352 0.000 2.605 124 F HA -0.093 4.434 4.527 0.000 0.000 0.296 124 F C 2.056 177.577 175.800 -0.464 0.000 1.146 124 F CA 0.663 58.379 58.000 -0.474 0.000 1.478 124 F CB 0.031 38.886 39.000 -0.242 0.000 1.107 124 F HN -0.167 nan 8.300 nan 0.000 0.600 125 R N 0.392 120.724 120.500 -0.280 0.000 2.093 125 R HA -0.111 4.229 4.340 0.000 0.000 0.224 125 R C 2.352 178.511 176.300 -0.235 0.000 1.101 125 R CA 1.372 57.349 56.100 -0.204 0.000 0.979 125 R CB -0.280 29.961 30.300 -0.098 0.000 0.877 125 R HN 0.351 nan 8.270 nan 0.000 0.441 126 K N 0.278 120.485 120.400 -0.322 0.000 2.211 126 K HA -0.192 4.128 4.320 0.000 0.000 0.204 126 K C 1.381 177.873 176.600 -0.181 0.000 1.047 126 K CA 1.599 57.771 56.287 -0.192 0.000 0.935 126 K CB -0.339 32.073 32.500 -0.147 0.000 0.728 126 K HN 0.391 nan 8.250 nan 0.000 0.452 127 Y N 2.011 121.970 120.300 -0.570 0.000 2.337 127 Y HA -0.090 4.460 4.550 0.000 0.000 0.293 127 Y C 2.534 178.203 175.900 -0.385 0.000 1.123 127 Y CA 0.770 58.447 58.100 -0.707 0.000 1.201 127 Y CB -0.060 37.761 38.460 -1.064 0.000 1.011 127 Y HN 0.296 nan 8.280 nan 0.000 0.545 128 T N -1.337 113.110 114.554 -0.178 0.000 3.194 128 T HA 0.314 4.664 4.350 0.000 0.000 0.251 128 T C 0.740 175.565 174.700 0.209 0.000 1.132 128 T CA -0.031 62.024 62.100 -0.075 0.000 1.028 128 T CB -0.510 68.206 68.868 -0.253 0.000 0.976 128 T HN 0.216 nan 8.240 nan 0.000 0.535 129 A N 1.653 124.571 122.820 0.163 0.000 2.546 129 A HA 0.530 4.851 4.320 0.000 0.000 0.243 129 A C 0.081 177.849 177.584 0.307 0.000 1.063 129 A CA -0.514 51.643 52.037 0.200 0.000 0.757 129 A CB -0.508 18.557 19.000 0.108 0.000 0.991 129 A HN 0.727 nan 8.150 nan 0.000 0.503 130 F N -0.217 119.822 119.950 0.149 0.000 2.814 130 F HA 0.925 5.452 4.527 0.000 0.000 0.353 130 F C -0.142 175.729 175.800 0.118 0.000 1.177 130 F CA -0.911 57.151 58.000 0.103 0.000 1.036 130 F CB 1.418 40.471 39.000 0.088 0.000 1.455 130 F HN 0.327 nan 8.300 nan 0.000 0.520 131 T N 2.562 117.335 114.554 0.364 0.000 3.237 131 T HA 0.380 4.730 4.350 0.000 0.000 0.319 131 T C -1.095 173.767 174.700 0.269 0.000 1.037 131 T CA -0.431 61.785 62.100 0.193 0.000 1.048 131 T CB 1.278 70.189 68.868 0.071 0.000 1.081 131 T HN 0.479 nan 8.240 nan 0.000 0.455 132 I N 4.509 125.255 120.570 0.293 0.000 2.396 132 I HA 0.274 4.445 4.170 0.000 0.000 0.289 132 I C -1.990 174.217 176.117 0.150 0.000 1.056 132 I CA -2.632 58.818 61.300 0.251 0.000 1.365 132 I CB 0.309 38.480 38.000 0.286 0.000 1.407 132 I HN 0.299 nan 8.210 nan 0.000 0.509 133 P HA 0.187 nan 4.420 nan 0.000 0.274 133 P C -0.193 177.156 177.300 0.082 0.000 1.264 133 P CA -0.119 63.035 63.100 0.091 0.000 0.795 133 P CB 0.517 32.276 31.700 0.100 0.000 1.064 134 S N -1.298 114.441 115.700 0.066 0.000 2.578 134 S HA 0.636 5.106 4.470 0.000 0.000 0.301 134 S C 1.168 175.801 174.600 0.055 0.000 1.091 134 S CA -0.303 57.930 58.200 0.055 0.000 1.032 134 S CB 0.000 63.224 63.200 0.039 0.000 1.064 134 S HN 0.338 nan 8.310 nan 0.000 0.508 135 I N 0.660 121.260 120.570 0.050 0.000 2.400 135 I HA 0.314 4.484 4.170 0.000 0.000 0.248 135 I C 1.274 177.415 176.117 0.039 0.000 1.109 135 I CA 1.520 62.848 61.300 0.046 0.000 1.425 135 I CB -1.894 36.132 38.000 0.044 0.000 1.094 135 I HN 0.962 nan 8.210 nan 0.000 0.425 136 N N 1.592 120.312 118.700 0.034 0.000 2.439 136 N HA 0.225 4.965 4.740 0.000 0.000 0.249 136 N C 0.379 175.906 175.510 0.029 0.000 1.003 136 N CA -0.108 52.959 53.050 0.028 0.000 0.942 136 N CB -0.631 37.869 38.487 0.023 0.000 1.115 136 N HN 0.630 nan 8.380 nan 0.000 0.505 137 N N 0.004 118.723 118.700 0.031 0.000 2.627 137 N HA -0.117 4.623 4.740 0.000 0.000 0.196 137 N C 0.867 176.391 175.510 0.024 0.000 1.268 137 N CA 0.305 53.373 53.050 0.031 0.000 0.904 137 N CB 0.291 38.800 38.487 0.036 0.000 1.016 137 N HN 0.851 nan 8.380 nan 0.000 0.448 138 E N 0.437 120.650 120.200 0.020 0.000 2.400 138 E HA -0.010 4.340 4.350 0.000 0.000 0.195 138 E C 0.494 177.102 176.600 0.012 0.000 1.012 138 E CA 0.414 56.823 56.400 0.015 0.000 0.875 138 E CB 0.321 30.029 29.700 0.014 0.000 0.859 138 E HN 0.237 nan 8.360 nan 0.000 0.498 139 T N 2.434 116.996 114.554 0.014 0.000 2.902 139 T HA 0.444 4.794 4.350 0.000 0.000 0.283 139 T C -2.256 172.450 174.700 0.010 0.000 1.009 139 T CA -1.880 60.226 62.100 0.010 0.000 1.051 139 T CB 1.293 70.169 68.868 0.012 0.000 0.999 139 T HN -0.105 nan 8.240 nan 0.000 0.474 140 P HA 0.413 nan 4.420 nan 0.000 0.293 140 P C 0.393 177.691 177.300 -0.002 0.000 1.304 140 P CA -0.315 62.784 63.100 -0.002 0.000 0.767 140 P CB 0.148 31.840 31.700 -0.013 0.000 1.247 141 G N 0.350 109.145 108.800 -0.008 0.000 2.380 141 G HA2 0.270 4.230 3.960 0.000 0.000 0.242 141 G HA3 0.270 4.230 3.960 0.000 0.000 0.242 141 G C 0.206 175.086 174.900 -0.032 0.000 1.298 141 G CA -0.367 44.729 45.100 -0.006 0.000 0.878 141 G HN 0.318 nan 8.290 nan 0.000 0.542 142 I N 3.321 123.885 120.570 -0.009 0.000 2.224 142 I HA 0.158 4.328 4.170 0.000 0.000 0.293 142 I C 0.901 176.943 176.117 -0.126 0.000 1.155 142 I CA -0.389 60.871 61.300 -0.067 0.000 1.297 142 I CB -0.374 37.650 38.000 0.039 0.000 1.487 142 I HN 0.350 nan 8.210 nan 0.000 0.564 143 R N 4.573 124.940 120.500 -0.222 0.000 2.370 143 R HA 0.317 4.657 4.340 0.000 0.000 0.309 143 R C -0.821 175.206 176.300 -0.455 0.000 1.059 143 R CA 0.085 56.033 56.100 -0.253 0.000 0.981 143 R CB 0.568 30.768 30.300 -0.165 0.000 0.972 143 R HN 0.287 nan 8.270 nan 0.000 0.437 144 Y N 0.567 120.512 120.300 -0.592 0.000 2.876 144 Y HA 0.311 4.861 4.550 0.000 0.000 0.318 144 Y C 0.181 175.737 175.900 -0.573 0.000 1.275 144 Y CA -0.552 57.111 58.100 -0.730 0.000 1.144 144 Y CB 1.535 39.266 38.460 -1.215 0.000 1.376 144 Y HN 0.506 nan 8.280 nan 0.000 0.589 145 Q N -1.153 118.587 119.800 -0.100 0.000 2.791 145 Q HA 0.317 4.657 4.340 0.000 0.000 0.280 145 Q C -2.345 173.887 176.000 0.387 0.000 0.928 145 Q CA -0.991 54.921 55.803 0.182 0.000 0.819 145 Q CB 0.969 29.753 28.738 0.078 0.000 1.552 145 Q HN 0.482 nan 8.270 nan 0.000 0.410 146 Y N 1.059 121.434 120.300 0.124 0.000 2.326 146 Y HA 0.384 4.934 4.550 0.000 0.000 0.324 146 Y C 0.898 176.774 175.900 -0.041 0.000 1.291 146 Y CA -0.594 57.531 58.100 0.042 0.000 1.348 146 Y CB 0.859 39.303 38.460 -0.026 0.000 1.294 146 Y HN 0.754 nan 8.280 nan 0.000 0.525 147 N N -0.845 117.872 118.700 0.029 0.000 2.360 147 N HA 0.120 4.860 4.740 0.000 0.000 0.211 147 N C -0.488 175.002 175.510 -0.033 0.000 1.147 147 N CA 0.397 53.438 53.050 -0.014 0.000 0.866 147 N CB 0.745 39.212 38.487 -0.032 0.000 1.206 147 N HN 0.235 nan 8.380 nan 0.000 0.478 148 V N 1.444 121.314 119.914 -0.074 0.000 3.267 148 V HA 0.405 4.525 4.120 0.000 0.000 0.317 148 V C 0.573 176.652 176.094 -0.025 0.000 1.131 148 V CA -0.947 61.307 62.300 -0.078 0.000 1.031 148 V CB 1.735 33.443 31.823 -0.190 0.000 1.159 148 V HN -0.016 nan 8.190 nan 0.000 0.454 149 L N 3.091 124.312 121.223 -0.004 0.000 2.477 149 L HA 0.201 4.541 4.340 0.000 0.000 0.272 149 L C -2.189 174.765 176.870 0.140 0.000 1.157 149 L CA -1.096 53.770 54.840 0.045 0.000 0.889 149 L CB 0.234 42.334 42.059 0.068 0.000 1.158 149 L HN 0.447 nan 8.230 nan 0.000 0.473 150 P HA 0.009 nan 4.420 nan 0.000 0.273 150 P C -0.006 177.549 177.300 0.424 0.000 1.250 150 P CA -0.396 62.810 63.100 0.177 0.000 0.793 150 P CB 0.642 32.076 31.700 -0.443 0.000 1.011 151 Q N 0.093 120.211 119.800 0.529 0.000 2.311 151 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 151 Q C 1.586 177.789 176.000 0.339 0.000 0.954 151 Q CA 1.887 57.958 55.803 0.446 0.000 0.885 151 Q CB -0.702 28.261 28.738 0.375 0.000 0.963 151 Q HN 0.662 nan 8.270 nan 0.000 0.471 152 G N -1.739 107.325 108.800 0.439 0.000 3.104 152 G HA2 -0.016 3.945 3.960 0.000 0.000 0.237 152 G HA3 -0.016 3.945 3.960 0.000 0.000 0.237 152 G C -0.382 174.736 174.900 0.363 0.000 1.035 152 G CA -0.539 44.785 45.100 0.373 0.000 0.844 152 G HN 0.282 nan 8.290 nan 0.000 0.531 153 W N 2.180 123.499 121.300 0.033 0.000 2.226 153 W HA 0.145 4.805 4.660 0.000 0.000 0.352 153 W C 1.660 178.092 176.519 -0.145 0.000 1.277 153 W CA 0.187 57.362 57.345 -0.284 0.000 1.305 153 W CB 0.849 29.934 29.460 -0.625 0.000 1.193 153 W HN 0.015 nan 8.180 nan 0.000 0.596 154 K N 1.923 121.624 120.400 -1.166 0.000 2.026 154 K HA -0.115 4.206 4.320 0.000 0.000 0.208 154 K C 1.985 177.873 176.600 -1.187 0.000 1.048 154 K CA 1.926 57.629 56.287 -0.973 0.000 0.929 154 K CB -0.702 31.352 32.500 -0.744 0.000 0.713 154 K HN 0.733 nan 8.250 nan 0.000 0.439 155 G N -0.125 107.422 108.800 -2.089 0.000 2.396 155 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 155 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 155 G C 1.366 175.728 174.900 -0.896 0.000 1.166 155 G CA 0.693 44.641 45.100 -1.919 0.000 0.793 155 G HN 0.307 nan 8.290 nan 0.000 0.533 156 S N 1.728 117.205 115.700 -0.372 0.000 2.472 156 S HA -0.231 4.239 4.470 0.000 0.000 0.292 156 S C 0.512 174.813 174.600 -0.499 0.000 1.175 156 S CA 2.235 60.293 58.200 -0.235 0.000 1.249 156 S CB -1.235 61.964 63.200 -0.002 0.000 1.208 156 S HN 0.475 nan 8.310 nan 0.000 0.442 157 P HA -0.128 nan 4.420 nan 0.000 0.215 157 P C 1.415 178.562 177.300 -0.256 0.000 1.157 157 P CA 1.918 64.839 63.100 -0.298 0.000 0.868 157 P CB -0.258 31.343 31.700 -0.164 0.000 0.788 158 A N 0.176 122.801 122.820 -0.324 0.000 1.859 158 A HA -0.199 4.121 4.320 0.000 0.000 0.217 158 A C 2.486 179.988 177.584 -0.136 0.000 1.198 158 A CA 1.965 53.861 52.037 -0.235 0.000 0.629 158 A CB -1.691 17.099 19.000 -0.351 0.000 0.830 158 A HN 0.124 nan 8.150 nan 0.000 0.446 159 I N -2.069 118.398 120.570 -0.171 0.000 2.099 159 I HA -0.262 3.908 4.170 0.000 0.000 0.239 159 I C 2.361 178.441 176.117 -0.060 0.000 1.066 159 I CA 1.948 63.210 61.300 -0.063 0.000 1.324 159 I CB -0.375 37.609 38.000 -0.028 0.000 1.037 159 I HN 0.466 nan 8.210 nan 0.000 0.401 160 F N 1.160 120.957 119.950 -0.254 0.000 2.236 160 F HA -0.313 4.214 4.527 0.000 0.000 0.302 160 F C 2.582 178.276 175.800 -0.176 0.000 1.073 160 F CA 1.743 59.599 58.000 -0.239 0.000 1.336 160 F CB -0.208 38.566 39.000 -0.377 0.000 1.040 160 F HN 0.114 nan 8.300 nan 0.000 0.507 161 Q N -0.964 118.858 119.800 0.037 0.000 2.230 161 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 161 Q C 2.345 178.273 176.000 -0.121 0.000 0.963 161 Q CA 1.326 57.119 55.803 -0.017 0.000 0.866 161 Q CB -0.104 28.625 28.738 -0.014 0.000 0.931 161 Q HN 0.423 nan 8.270 nan 0.000 0.452 162 S N -0.841 114.786 115.700 -0.122 0.000 2.348 162 S HA -0.078 4.393 4.470 0.000 0.000 0.219 162 S C 1.972 176.441 174.600 -0.219 0.000 1.033 162 S CA 1.236 59.361 58.200 -0.123 0.000 0.974 162 S CB -0.188 62.973 63.200 -0.065 0.000 0.868 162 S HN 0.427 nan 8.310 nan 0.000 0.459 163 S N 1.331 116.862 115.700 -0.280 0.000 2.372 163 S HA -0.189 4.281 4.470 0.000 0.000 0.227 163 S C 1.853 176.158 174.600 -0.490 0.000 1.044 163 S CA 1.981 59.957 58.200 -0.373 0.000 1.050 163 S CB -0.440 62.531 63.200 -0.382 0.000 0.901 163 S HN 0.524 nan 8.310 nan 0.000 0.447 164 M N 1.646 120.886 119.600 -0.600 0.000 2.254 164 M HA -0.081 4.399 4.480 0.000 0.000 0.265 164 M C 2.155 178.246 176.300 -0.347 0.000 1.066 164 M CA 1.528 56.508 55.300 -0.532 0.000 1.123 164 M CB -0.771 31.512 32.600 -0.527 0.000 1.388 164 M HN 0.493 nan 8.290 nan 0.000 0.425 165 T N -2.185 112.215 114.554 -0.257 0.000 2.821 165 T HA -0.127 4.223 4.350 0.000 0.000 0.267 165 T C 1.776 176.364 174.700 -0.186 0.000 1.046 165 T CA 1.408 63.403 62.100 -0.175 0.000 1.139 165 T CB -0.460 68.341 68.868 -0.111 0.000 0.871 165 T HN 0.431 nan 8.240 nan 0.000 0.454 166 K N 0.676 120.936 120.400 -0.232 0.000 2.155 166 K HA 0.239 4.559 4.320 0.000 0.000 0.203 166 K C 2.176 178.586 176.600 -0.316 0.000 1.052 166 K CA 0.901 57.053 56.287 -0.224 0.000 0.948 166 K CB -0.219 32.150 32.500 -0.218 0.000 0.728 166 K HN 0.376 nan 8.250 nan 0.000 0.448 167 I N 1.032 121.297 120.570 -0.507 0.000 2.617 167 I HA -0.172 3.998 4.170 0.000 0.000 0.256 167 I C 1.635 177.482 176.117 -0.451 0.000 1.167 167 I CA 0.934 61.793 61.300 -0.734 0.000 1.469 167 I CB 0.052 37.452 38.000 -1.000 0.000 1.098 167 I HN 0.091 nan 8.210 nan 0.000 0.436 168 L N 0.138 121.175 121.223 -0.311 0.000 2.585 168 L HA 0.075 4.415 4.340 0.000 0.000 0.226 168 L C 2.839 179.707 176.870 -0.002 0.000 1.113 168 L CA 0.457 55.185 54.840 -0.186 0.000 0.876 168 L CB -0.971 40.969 42.059 -0.198 0.000 1.072 168 L HN 0.229 nan 8.230 nan 0.000 0.468 169 E N 1.804 121.996 120.200 -0.013 0.000 2.038 169 E HA -0.189 4.161 4.350 0.000 0.000 0.195 169 E C -0.174 176.497 176.600 0.118 0.000 1.000 169 E CA 1.627 58.047 56.400 0.033 0.000 0.803 169 E CB -2.189 27.512 29.700 0.001 0.000 0.750 169 E HN 0.354 nan 8.360 nan 0.000 0.448 170 P HA -0.101 nan 4.420 nan 0.000 0.210 170 P C 1.482 178.938 177.300 0.261 0.000 1.189 170 P CA 1.258 64.491 63.100 0.221 0.000 0.920 170 P CB -0.432 31.460 31.700 0.319 0.000 0.782 171 F N 1.028 121.124 119.950 0.244 0.000 2.176 171 F HA -0.241 4.286 4.527 0.000 0.000 0.301 171 F C 1.868 177.713 175.800 0.074 0.000 1.071 171 F CA 1.678 59.793 58.000 0.192 0.000 1.289 171 F CB -0.539 38.686 39.000 0.375 0.000 1.028 171 F HN -0.154 nan 8.300 nan 0.000 0.494 172 K N -0.281 120.326 120.400 0.345 0.000 2.155 172 K HA -0.158 4.162 4.320 0.000 0.000 0.203 172 K C 2.182 178.844 176.600 0.102 0.000 1.052 172 K CA 1.034 57.442 56.287 0.203 0.000 0.948 172 K CB -0.198 32.358 32.500 0.094 0.000 0.728 172 K HN 0.208 nan 8.250 nan 0.000 0.448 173 K N 1.293 121.738 120.400 0.076 0.000 2.217 173 K HA -0.121 4.199 4.320 0.000 0.000 0.202 173 K C 1.756 178.354 176.600 -0.004 0.000 1.051 173 K CA 1.062 57.366 56.287 0.028 0.000 0.952 173 K CB 0.236 32.752 32.500 0.025 0.000 0.736 173 K HN 0.191 nan 8.250 nan 0.000 0.453 174 Q N -0.226 119.556 119.800 -0.030 0.000 2.245 174 Q HA -0.054 4.286 4.340 0.000 0.000 0.201 174 Q C -0.201 175.734 176.000 -0.108 0.000 0.955 174 Q CA 0.918 56.665 55.803 -0.094 0.000 0.870 174 Q CB 0.188 28.823 28.738 -0.172 0.000 0.945 174 Q HN 0.388 nan 8.270 nan 0.000 0.461 175 N N 0.274 118.923 118.700 -0.084 0.000 2.679 175 N HA 0.148 4.888 4.740 0.000 0.000 0.302 175 N C -2.527 172.977 175.510 -0.009 0.000 1.941 175 N CA -0.995 52.016 53.050 -0.065 0.000 0.875 175 N CB 1.053 39.481 38.487 -0.097 0.000 1.278 175 N HN -0.070 nan 8.380 nan 0.000 0.490 176 P HA -0.120 nan 4.420 nan 0.000 0.235 176 P C 0.516 177.816 177.300 0.000 0.000 1.166 176 P CA 1.473 64.573 63.100 -0.000 0.000 0.760 176 P CB -0.156 31.539 31.700 -0.008 0.000 0.815 177 D N -1.044 119.357 120.400 0.001 0.000 2.455 177 D HA 0.106 4.746 4.640 0.000 0.000 0.228 177 D C 0.743 177.050 176.300 0.012 0.000 1.070 177 D CA -0.389 53.614 54.000 0.004 0.000 0.881 177 D CB -0.317 40.483 40.800 -0.000 0.000 1.087 177 D HN 0.198 nan 8.370 nan 0.000 0.498 178 I N 2.147 122.725 120.570 0.012 0.000 2.533 178 I HA 0.317 4.487 4.170 0.000 0.000 0.284 178 I C -0.453 175.678 176.117 0.022 0.000 1.109 178 I CA -0.373 60.932 61.300 0.009 0.000 1.412 178 I CB 1.277 39.282 38.000 0.008 0.000 1.396 178 I HN 0.063 nan 8.210 nan 0.000 0.543 179 V N 8.201 128.134 119.914 0.032 0.000 2.439 179 V HA 0.442 4.562 4.120 0.000 0.000 0.282 179 V C 0.176 176.320 176.094 0.083 0.000 1.039 179 V CA -0.579 61.760 62.300 0.064 0.000 0.913 179 V CB 1.175 33.104 31.823 0.177 0.000 0.983 179 V HN 0.498 nan 8.190 nan 0.000 0.460 180 I N 4.589 125.179 120.570 0.033 0.000 2.433 180 I HA 0.507 4.677 4.170 0.000 0.000 0.292 180 I C -1.171 174.989 176.117 0.072 0.000 1.001 180 I CA -0.520 60.810 61.300 0.051 0.000 1.119 180 I CB 1.933 39.908 38.000 -0.042 0.000 1.289 180 I HN 0.549 nan 8.210 nan 0.000 0.438 181 Y N 4.356 124.719 120.300 0.105 0.000 2.446 181 Y HA 0.444 4.994 4.550 0.000 0.000 0.345 181 Y C -0.086 175.955 175.900 0.235 0.000 0.984 181 Y CA -0.510 57.681 58.100 0.151 0.000 1.058 181 Y CB 1.970 40.479 38.460 0.082 0.000 1.220 181 Y HN 0.407 nan 8.280 nan 0.000 0.455 182 Q N 3.275 123.322 119.800 0.412 0.000 2.304 182 Q HA 0.329 4.670 4.340 0.000 0.000 0.270 182 Q C -2.232 173.986 176.000 0.365 0.000 1.035 182 Q CA -0.867 55.143 55.803 0.345 0.000 0.781 182 Q CB 2.446 31.288 28.738 0.174 0.000 1.261 182 Q HN 0.851 nan 8.270 nan 0.000 0.444 183 Y N 4.383 124.812 120.300 0.214 0.000 2.358 183 Y HA 0.457 5.007 4.550 0.000 0.000 0.324 183 Y C 0.724 176.643 175.900 0.031 0.000 1.123 183 Y CA 0.616 58.752 58.100 0.062 0.000 1.067 183 Y CB 0.402 38.808 38.460 -0.090 0.000 1.230 183 Y HN 0.801 nan 8.280 nan 0.000 0.429 184 I N 1.614 121.916 120.570 -0.447 0.000 4.908 184 I HA -0.440 3.730 4.170 0.000 0.000 0.038 184 I C 0.375 176.460 176.117 -0.052 0.000 0.635 184 I CA 2.326 63.461 61.300 -0.275 0.000 0.204 184 I CB -1.442 36.367 38.000 -0.319 0.000 0.319 184 I HN 0.807 nan 8.210 nan 0.000 0.150 185 D N 1.251 121.627 120.400 -0.040 0.000 3.123 185 D HA 0.564 5.204 4.640 0.000 0.000 0.305 185 D C -1.003 175.377 176.300 0.133 0.000 1.373 185 D CA 0.319 54.342 54.000 0.038 0.000 0.889 185 D CB 0.476 41.243 40.800 -0.055 0.000 1.070 185 D HN 0.769 nan 8.370 nan 0.000 0.494 186 D N 0.358 120.886 120.400 0.213 0.000 2.686 186 D HA 0.281 4.921 4.640 0.000 0.000 0.249 186 D C -1.412 175.134 176.300 0.410 0.000 1.260 186 D CA -0.556 53.636 54.000 0.320 0.000 0.910 186 D CB 1.650 42.677 40.800 0.377 0.000 1.323 186 D HN 0.059 nan 8.370 nan 0.000 0.561 187 L N 3.806 125.199 121.223 0.283 0.000 2.280 187 L HA 0.392 4.732 4.340 0.000 0.000 0.287 187 L C -1.371 175.546 176.870 0.077 0.000 1.023 187 L CA -0.839 54.117 54.840 0.194 0.000 0.819 187 L CB 0.636 42.748 42.059 0.089 0.000 1.212 187 L HN 0.346 nan 8.230 nan 0.000 0.420 188 Y N 4.964 125.181 120.300 -0.139 0.000 2.326 188 Y HA 0.649 5.199 4.550 0.000 0.000 0.337 188 Y C -0.872 174.882 175.900 -0.243 0.000 1.023 188 Y CA -0.527 57.297 58.100 -0.459 0.000 1.143 188 Y CB 1.171 39.001 38.460 -1.049 0.000 1.183 188 Y HN 0.311 nan 8.280 nan 0.000 0.485 189 V N 5.687 125.212 119.914 -0.649 0.000 2.525 189 V HA 0.836 4.956 4.120 0.000 0.000 0.299 189 V C -0.141 175.597 176.094 -0.592 0.000 1.034 189 V CA -0.371 61.667 62.300 -0.436 0.000 0.863 189 V CB 1.388 33.055 31.823 -0.259 0.000 0.999 189 V HN 1.008 nan 8.190 nan 0.000 0.423 190 G N 2.528 111.089 108.800 -0.399 0.000 2.759 190 G HA2 0.766 4.726 3.960 0.000 0.000 0.297 190 G HA3 0.766 4.726 3.960 0.000 0.000 0.297 190 G C -0.878 174.007 174.900 -0.026 0.000 1.434 190 G CA 0.157 45.104 45.100 -0.254 0.000 0.980 190 G HN 1.079 nan 8.290 nan 0.000 0.531 191 S N -0.287 115.473 115.700 0.100 0.000 2.752 191 S HA 0.612 5.082 4.470 0.000 0.000 0.284 191 S C -1.297 173.358 174.600 0.091 0.000 1.189 191 S CA -0.716 57.534 58.200 0.085 0.000 0.835 191 S CB 2.044 65.283 63.200 0.065 0.000 1.192 191 S HN 0.227 nan 8.310 nan 0.000 0.506 192 D N 0.838 121.277 120.400 0.065 0.000 2.722 192 D HA 0.462 5.102 4.640 0.000 0.000 0.239 192 D C -0.088 176.244 176.300 0.055 0.000 1.249 192 D CA -0.028 53.999 54.000 0.044 0.000 0.830 192 D CB -0.275 40.537 40.800 0.021 0.000 1.025 192 D HN 0.392 nan 8.370 nan 0.000 0.486 193 L N -0.117 121.168 121.223 0.105 0.000 2.416 193 L HA 0.427 4.767 4.340 0.000 0.000 0.263 193 L C 0.780 177.697 176.870 0.079 0.000 1.065 193 L CA -0.960 53.939 54.840 0.097 0.000 0.798 193 L CB 0.990 43.128 42.059 0.132 0.000 1.267 193 L HN -0.186 nan 8.230 nan 0.000 0.467 194 E N 0.679 120.917 120.200 0.065 0.000 2.179 194 E HA 0.213 4.564 4.350 0.000 0.000 0.275 194 E C 0.986 177.617 176.600 0.053 0.000 0.945 194 E CA -0.723 55.699 56.400 0.036 0.000 0.792 194 E CB 1.897 31.613 29.700 0.027 0.000 1.125 194 E HN 0.401 nan 8.360 nan 0.000 0.397 195 I N 1.719 122.298 120.570 0.015 0.000 3.128 195 I HA -0.416 3.754 4.170 0.000 0.000 0.208 195 I C 1.827 177.988 176.117 0.073 0.000 0.807 195 I CA 2.570 63.884 61.300 0.023 0.000 1.159 195 I CB -2.161 35.848 38.000 0.015 0.000 0.912 195 I HN 0.725 nan 8.210 nan 0.000 0.348 196 G N -0.581 108.257 108.800 0.063 0.000 2.556 196 G HA2 -0.293 3.667 3.960 0.000 0.000 0.215 196 G HA3 -0.293 3.667 3.960 0.000 0.000 0.215 196 G C 1.464 176.411 174.900 0.079 0.000 1.258 196 G CA 0.943 46.081 45.100 0.063 0.000 0.811 196 G HN 0.567 nan 8.290 nan 0.000 0.557 197 Q N -0.777 119.065 119.800 0.069 0.000 2.268 197 Q HA -0.259 4.081 4.340 0.000 0.000 0.210 197 Q C 2.232 178.282 176.000 0.083 0.000 0.988 197 Q CA 1.687 57.527 55.803 0.060 0.000 0.883 197 Q CB -0.207 28.560 28.738 0.047 0.000 0.911 197 Q HN 0.724 nan 8.270 nan 0.000 0.430 198 H N -0.360 118.720 119.070 0.016 0.000 2.355 198 H HA 0.018 4.575 4.556 0.000 0.000 0.303 198 H C 1.997 177.341 175.328 0.027 0.000 1.061 198 H CA 1.006 57.063 56.048 0.015 0.000 1.368 198 H CB 0.201 29.964 29.762 0.002 0.000 1.412 198 H HN 0.075 nan 8.280 nan 0.000 0.523 199 R N 0.654 121.308 120.500 0.257 0.000 2.152 199 R HA -0.068 4.272 4.340 0.000 0.000 0.232 199 R C 1.954 178.317 176.300 0.105 0.000 1.117 199 R CA 1.202 57.413 56.100 0.186 0.000 0.981 199 R CB -0.613 29.768 30.300 0.136 0.000 0.870 199 R HN 0.360 nan 8.270 nan 0.000 0.451 200 T N 1.139 115.739 114.554 0.078 0.000 2.746 200 T HA -0.080 4.270 4.350 0.000 0.000 0.267 200 T C 1.686 176.419 174.700 0.055 0.000 1.039 200 T CA 1.026 63.158 62.100 0.054 0.000 1.142 200 T CB 0.025 68.912 68.868 0.033 0.000 0.866 200 T HN 0.110 nan 8.240 nan 0.000 0.444 201 K N 0.884 121.299 120.400 0.025 0.000 2.209 201 K HA 0.049 4.369 4.320 0.000 0.000 0.204 201 K C 2.014 178.694 176.600 0.133 0.000 1.048 201 K CA 0.675 56.985 56.287 0.038 0.000 0.940 201 K CB -0.356 32.089 32.500 -0.092 0.000 0.729 201 K HN 0.349 nan 8.250 nan 0.000 0.451 202 I N 1.066 121.671 120.570 0.058 0.000 2.480 202 I HA -0.122 4.048 4.170 0.000 0.000 0.251 202 I C 2.680 178.856 176.117 0.100 0.000 1.124 202 I CA 1.293 62.629 61.300 0.060 0.000 1.444 202 I CB -1.501 36.543 38.000 0.074 0.000 1.098 202 I HN 0.214 nan 8.210 nan 0.000 0.428 203 E N 1.096 121.361 120.200 0.108 0.000 2.085 203 E HA -0.273 4.077 4.350 0.000 0.000 0.194 203 E C 2.099 178.787 176.600 0.147 0.000 0.994 203 E CA 1.622 58.087 56.400 0.107 0.000 0.801 203 E CB -0.908 28.844 29.700 0.087 0.000 0.743 203 E HN 0.635 nan 8.360 nan 0.000 0.453 204 E N -0.918 119.397 120.200 0.192 0.000 2.153 204 E HA -0.119 4.231 4.350 0.000 0.000 0.194 204 E C 2.117 179.041 176.600 0.541 0.000 0.988 204 E CA 1.122 57.689 56.400 0.278 0.000 0.811 204 E CB -0.082 29.734 29.700 0.192 0.000 0.746 204 E HN 0.437 nan 8.360 nan 0.000 0.466 205 L N 0.779 122.273 121.223 0.452 0.000 2.068 205 L HA -0.059 4.281 4.340 0.000 0.000 0.204 205 L C 2.201 179.100 176.870 0.049 0.000 1.076 205 L CA 1.444 56.295 54.840 0.018 0.000 0.753 205 L CB -0.166 41.651 42.059 -0.404 0.000 0.910 205 L HN -0.073 nan 8.230 nan 0.000 0.439 206 R N -0.802 119.741 120.500 0.072 0.000 2.105 206 R HA -0.233 4.107 4.340 0.000 0.000 0.239 206 R C 2.291 178.664 176.300 0.121 0.000 1.135 206 R CA 1.898 58.043 56.100 0.076 0.000 0.967 206 R CB -0.409 29.938 30.300 0.077 0.000 0.861 206 R HN 0.569 nan 8.270 nan 0.000 0.442 207 Q N -0.296 119.601 119.800 0.161 0.000 2.096 207 Q HA -0.192 4.148 4.340 0.000 0.000 0.197 207 Q C 2.088 178.233 176.000 0.242 0.000 0.964 207 Q CA 1.249 57.152 55.803 0.166 0.000 0.838 207 Q CB -0.057 28.765 28.738 0.139 0.000 0.906 207 Q HN 0.359 nan 8.270 nan 0.000 0.444 208 H N 0.828 120.012 119.070 0.189 0.000 2.352 208 H HA -0.131 4.425 4.556 0.000 0.000 0.299 208 H C 1.817 177.344 175.328 0.333 0.000 1.097 208 H CA 1.888 58.095 56.048 0.265 0.000 1.311 208 H CB -0.316 29.671 29.762 0.375 0.000 1.377 208 H HN 0.290 nan 8.280 nan 0.000 0.504 209 L N -0.618 120.764 121.223 0.265 0.000 2.027 209 L HA -0.145 4.195 4.340 0.000 0.000 0.206 209 L C 2.670 179.681 176.870 0.235 0.000 1.074 209 L CA 0.972 55.904 54.840 0.154 0.000 0.745 209 L CB -0.550 41.531 42.059 0.035 0.000 0.898 209 L HN 0.222 nan 8.230 nan 0.000 0.433 210 L N 0.082 121.416 121.223 0.186 0.000 2.127 210 L HA -0.195 4.145 4.340 0.000 0.000 0.211 210 L C 2.642 179.600 176.870 0.147 0.000 1.089 210 L CA 1.676 56.606 54.840 0.149 0.000 0.757 210 L CB -0.475 41.652 42.059 0.114 0.000 0.899 210 L HN 0.093 nan 8.230 nan 0.000 0.434 211 R N -2.214 118.379 120.500 0.156 0.000 2.189 211 R HA -0.141 4.199 4.340 0.000 0.000 0.218 211 R C 1.392 177.701 176.300 0.015 0.000 1.074 211 R CA 1.638 57.755 56.100 0.028 0.000 0.991 211 R CB -0.288 29.974 30.300 -0.065 0.000 0.883 211 R HN 0.465 nan 8.270 nan 0.000 0.457 212 W N -1.006 120.339 121.300 0.075 0.000 3.220 212 W HA 0.249 4.910 4.660 0.000 0.000 0.328 212 W C 1.188 177.726 176.519 0.032 0.000 1.205 212 W CA 0.311 57.683 57.345 0.045 0.000 1.773 212 W CB 1.043 30.515 29.460 0.020 0.000 1.086 212 W HN 0.269 nan 8.180 nan 0.000 0.622 213 G N 0.161 109.113 108.800 0.254 0.000 2.279 213 G HA2 -0.274 3.686 3.960 0.000 0.000 0.223 213 G HA3 -0.274 3.686 3.960 0.000 0.000 0.223 213 G C 0.244 175.241 174.900 0.160 0.000 1.015 213 G CA -0.262 44.946 45.100 0.179 0.000 0.621 213 G HN 0.037 nan 8.290 nan 0.000 0.506 214 L N 2.314 123.633 121.223 0.161 0.000 2.416 214 L HA 0.527 4.867 4.340 0.000 0.000 0.272 214 L C 0.843 177.792 176.870 0.130 0.000 1.161 214 L CA 0.679 55.606 54.840 0.144 0.000 0.845 214 L CB 0.939 43.059 42.059 0.102 0.000 1.119 214 L HN 0.435 nan 8.230 nan 0.000 0.464 215 T N -1.570 113.059 114.554 0.126 0.000 2.833 215 T HA 0.372 4.722 4.350 0.000 0.000 0.297 215 T C -0.013 174.746 174.700 0.099 0.000 1.015 215 T CA -0.798 61.365 62.100 0.105 0.000 0.963 215 T CB 1.109 70.035 68.868 0.096 0.000 0.955 215 T HN 0.630 nan 8.240 nan 0.000 0.449 216 T N 3.101 117.709 114.554 0.090 0.000 2.723 216 T HA 0.500 4.851 4.350 0.000 0.000 0.297 216 T C -2.367 172.382 174.700 0.083 0.000 0.925 216 T CA -1.345 60.807 62.100 0.088 0.000 1.030 216 T CB 0.082 68.997 68.868 0.078 0.000 0.905 216 T HN 0.397 nan 8.240 nan 0.000 0.502 217 P HA 0.217 nan 4.420 nan 0.000 0.274 217 P C 0.586 177.932 177.300 0.076 0.000 1.260 217 P CA -0.581 62.562 63.100 0.072 0.000 0.793 217 P CB 0.478 32.218 31.700 0.065 0.000 1.048 218 D N -0.622 119.817 120.400 0.066 0.000 2.384 218 D HA -0.079 4.561 4.640 0.000 0.000 0.222 218 D C 0.974 177.317 176.300 0.072 0.000 0.976 218 D CA 1.081 55.120 54.000 0.065 0.000 0.915 218 D CB -0.643 40.189 40.800 0.052 0.000 0.896 218 D HN 0.348 nan 8.370 nan 0.000 0.523 219 K N 1.669 122.117 120.400 0.080 0.000 2.449 219 K HA 0.020 4.340 4.320 0.000 0.000 0.237 219 K C 0.374 177.059 176.600 0.143 0.000 1.265 219 K CA -0.200 56.142 56.287 0.091 0.000 1.193 219 K CB -0.925 31.629 32.500 0.090 0.000 1.515 219 K HN 0.142 nan 8.250 nan 0.000 0.259 220 K N 0.679 121.163 120.400 0.140 0.000 2.159 220 K HA 0.287 4.607 4.320 0.000 0.000 0.266 220 K C -0.786 175.957 176.600 0.240 0.000 0.975 220 K CA -0.738 55.665 56.287 0.194 0.000 0.865 220 K CB 0.643 33.230 32.500 0.145 0.000 1.087 220 K HN 0.531 nan 8.250 nan 0.000 0.446 221 H N 3.086 122.274 119.070 0.197 0.000 3.775 221 H HA 0.030 4.586 4.556 0.000 0.000 0.200 221 H C -0.407 175.136 175.328 0.360 0.000 1.655 221 H CA 0.310 56.545 56.048 0.312 0.000 1.359 221 H CB -0.493 29.609 29.762 0.566 0.000 1.643 221 H HN 0.452 nan 8.280 nan 0.000 0.706 222 Q N 1.227 121.188 119.800 0.269 0.000 2.262 222 Q HA -0.073 4.267 4.340 0.000 0.000 0.298 222 Q C 0.540 176.667 176.000 0.213 0.000 1.083 222 Q CA 0.029 55.956 55.803 0.207 0.000 0.962 222 Q CB 0.404 29.213 28.738 0.118 0.000 1.104 222 Q HN 0.229 nan 8.270 nan 0.000 0.376 223 K N 3.071 123.635 120.400 0.273 0.000 2.257 223 K HA -0.252 4.068 4.320 0.000 0.000 0.239 223 K C -0.936 175.699 176.600 0.057 0.000 1.372 223 K CA 1.097 57.545 56.287 0.268 0.000 1.332 223 K CB -0.493 32.099 32.500 0.153 0.000 0.739 223 K HN 0.579 nan 8.250 nan 0.000 0.534 224 E N 4.877 124.981 120.200 -0.160 0.000 2.378 224 E HA 0.143 4.493 4.350 0.000 0.000 0.282 224 E C -1.929 174.349 176.600 -0.537 0.000 0.910 224 E CA -1.938 54.320 56.400 -0.236 0.000 0.816 224 E CB 1.012 30.610 29.700 -0.170 0.000 1.359 224 E HN 0.199 nan 8.360 nan 0.000 0.397 225 P HA -0.219 nan 4.420 nan 0.000 0.232 225 P C -1.964 175.234 177.300 -0.170 0.000 1.135 225 P CA 1.457 64.448 63.100 -0.182 0.000 0.969 225 P CB -1.240 30.459 31.700 -0.002 0.000 0.777 226 P HA 0.157 nan 4.420 nan 0.000 0.268 226 P C -0.551 176.751 177.300 0.004 0.000 1.541 226 P CA 0.208 63.339 63.100 0.051 0.000 1.093 226 P CB -0.827 30.934 31.700 0.102 0.000 1.551 227 F N 2.957 123.087 119.950 0.299 0.000 2.405 227 F HA 0.295 4.822 4.527 0.000 0.000 0.355 227 F C 0.745 176.753 175.800 0.347 0.000 1.121 227 F CA -0.810 57.438 58.000 0.412 0.000 1.112 227 F CB 0.835 39.971 39.000 0.228 0.000 1.126 227 F HN 0.002 nan 8.300 nan 0.000 0.481 228 L N 4.024 125.666 121.223 0.698 0.000 2.282 228 L HA 0.236 4.576 4.340 0.000 0.000 0.287 228 L C -1.140 175.987 176.870 0.428 0.000 1.075 228 L CA -0.325 54.814 54.840 0.498 0.000 0.839 228 L CB 0.352 42.694 42.059 0.472 0.000 1.219 228 L HN 0.648 nan 8.230 nan 0.000 0.434 229 W N 7.015 128.433 121.300 0.196 0.000 2.587 229 W HA 0.504 5.164 4.660 0.000 0.000 0.324 229 W C -0.021 176.615 176.519 0.194 0.000 1.008 229 W CA -1.151 56.276 57.345 0.137 0.000 1.265 229 W CB 1.094 30.594 29.460 0.067 0.000 1.328 229 W HN 0.472 nan 8.180 nan 0.000 0.432 230 M N 5.683 125.224 119.600 -0.099 0.000 2.732 230 M HA -0.193 4.287 4.480 0.000 0.000 0.207 230 M C 1.047 177.496 176.300 0.248 0.000 0.513 230 M CA 1.561 56.779 55.300 -0.136 0.000 0.652 230 M CB -1.813 30.338 32.600 -0.748 0.000 2.410 230 M HN 1.262 nan 8.290 nan 0.000 0.660 231 G N -0.149 108.811 108.800 0.266 0.000 2.289 231 G HA2 -0.237 3.723 3.960 0.000 0.000 0.280 231 G HA3 -0.237 3.723 3.960 0.000 0.000 0.280 231 G C -0.673 174.126 174.900 -0.168 0.000 1.089 231 G CA 0.472 45.589 45.100 0.027 0.000 0.939 231 G HN 0.668 nan 8.290 nan 0.000 0.499 232 Y N -1.484 118.861 120.300 0.075 0.000 2.670 232 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 232 Y C 0.051 176.039 175.900 0.146 0.000 1.185 232 Y CA -1.138 57.022 58.100 0.100 0.000 1.053 232 Y CB 1.459 39.962 38.460 0.071 0.000 1.298 232 Y HN 0.122 nan 8.280 nan 0.000 0.459 233 E N 2.045 122.429 120.200 0.306 0.000 2.235 233 E HA 0.398 4.748 4.350 0.000 0.000 0.252 233 E C -1.549 175.048 176.600 -0.005 0.000 0.886 233 E CA -0.460 56.000 56.400 0.099 0.000 0.767 233 E CB 1.365 31.030 29.700 -0.058 0.000 1.205 233 E HN 0.389 nan 8.360 nan 0.000 0.421 234 L N 4.411 125.759 121.223 0.208 0.000 2.312 234 L HA 0.256 4.596 4.340 0.000 0.000 0.287 234 L C 0.101 177.176 176.870 0.342 0.000 1.091 234 L CA -0.051 55.012 54.840 0.372 0.000 0.846 234 L CB -0.276 42.078 42.059 0.491 0.000 1.219 234 L HN 0.484 nan 8.230 nan 0.000 0.439 235 H N 3.674 123.013 119.070 0.448 0.000 2.499 235 H HA 0.203 4.759 4.556 0.000 0.000 0.352 235 H C -1.280 174.284 175.328 0.394 0.000 1.237 235 H CA -1.664 54.577 56.048 0.321 0.000 1.343 235 H CB 0.714 30.601 29.762 0.208 0.000 1.578 235 H HN 0.342 nan 8.280 nan 0.000 0.577 236 P HA -0.225 nan 4.420 nan 0.000 0.216 236 P C 0.118 177.627 177.300 0.349 0.000 1.154 236 P CA 1.793 65.072 63.100 0.299 0.000 0.865 236 P CB 0.482 32.297 31.700 0.191 0.000 0.789 237 D N -1.479 119.150 120.400 0.381 0.000 2.514 237 D HA 0.087 4.727 4.640 0.000 0.000 0.225 237 D C 0.883 177.392 176.300 0.348 0.000 1.159 237 D CA 0.215 54.444 54.000 0.381 0.000 0.823 237 D CB 1.235 42.161 40.800 0.211 0.000 1.097 237 D HN 0.428 nan 8.370 nan 0.000 0.519 238 K N 0.243 120.804 120.400 0.268 0.000 2.522 238 K HA 0.477 4.797 4.320 0.000 0.000 0.275 238 K C -1.222 175.352 176.600 -0.042 0.000 1.006 238 K CA -1.065 55.176 56.287 -0.078 0.000 0.890 238 K CB 1.956 34.398 32.500 -0.096 0.000 1.475 238 K HN -0.102 nan 8.250 nan 0.000 0.441 239 W N -0.063 121.122 121.300 -0.191 0.000 2.864 239 W HA 0.618 5.278 4.660 0.000 0.000 0.343 239 W C -1.586 174.951 176.519 0.030 0.000 1.109 239 W CA -0.991 56.277 57.345 -0.129 0.000 1.192 239 W CB 1.230 30.554 29.460 -0.227 0.000 1.426 239 W HN 0.542 nan 8.180 nan 0.000 0.529 240 T N 0.813 115.501 114.554 0.222 0.000 2.952 240 T HA 0.364 4.714 4.350 0.000 0.000 0.305 240 T C -0.519 174.360 174.700 0.298 0.000 1.064 240 T CA -0.638 61.572 62.100 0.184 0.000 1.008 240 T CB 2.101 71.059 68.868 0.150 0.000 1.078 240 T HN 0.335 nan 8.240 nan 0.000 0.459 241 V N 2.138 122.190 119.914 0.231 0.000 2.637 241 V HA 0.519 4.639 4.120 0.000 0.000 0.296 241 V C 1.023 177.117 176.094 -0.001 0.000 1.046 241 V CA -0.374 61.949 62.300 0.039 0.000 1.066 241 V CB -0.058 31.685 31.823 -0.133 0.000 0.968 241 V HN 1.114 nan 8.190 nan 0.000 0.483 242 Q N 6.834 126.605 119.800 -0.047 0.000 2.313 242 Q HA 0.330 4.670 4.340 0.000 0.000 0.266 242 Q C -1.757 174.201 176.000 -0.071 0.000 0.989 242 Q CA -1.608 54.178 55.803 -0.029 0.000 0.890 242 Q CB -0.404 28.316 28.738 -0.029 0.000 1.200 242 Q HN 0.774 nan 8.270 nan 0.000 0.396 243 P HA 0.135 nan 4.420 nan 0.000 0.263 243 P C -0.720 176.527 177.300 -0.087 0.000 1.195 243 P CA 0.227 63.302 63.100 -0.041 0.000 0.762 243 P CB 0.185 31.864 31.700 -0.035 0.000 0.799 244 I N 3.113 123.626 120.570 -0.096 0.000 2.416 244 I HA 0.221 4.391 4.170 0.000 0.000 0.288 244 I C 0.431 176.475 176.117 -0.122 0.000 1.051 244 I CA -0.861 60.346 61.300 -0.154 0.000 1.375 244 I CB 1.153 39.047 38.000 -0.177 0.000 1.407 244 I HN 0.054 nan 8.210 nan 0.000 0.516 245 V N 7.721 127.567 119.914 -0.113 0.000 2.304 245 V HA 0.328 4.448 4.120 0.000 0.000 0.278 245 V C 0.262 176.325 176.094 -0.052 0.000 1.018 245 V CA -0.440 61.816 62.300 -0.074 0.000 0.814 245 V CB 1.394 33.181 31.823 -0.060 0.000 1.021 245 V HN 0.515 nan 8.190 nan 0.000 0.440 246 L N 7.577 128.780 121.223 -0.033 0.000 2.417 246 L HA 0.420 4.760 4.340 0.000 0.000 0.268 246 L C -1.718 175.187 176.870 0.058 0.000 1.158 246 L CA -1.543 53.307 54.840 0.018 0.000 0.819 246 L CB 0.781 42.855 42.059 0.025 0.000 1.112 246 L HN 0.403 nan 8.230 nan 0.000 0.458 247 P HA 0.112 nan 4.420 nan 0.000 0.276 247 P C -1.083 176.272 177.300 0.091 0.000 1.230 247 P CA -0.231 62.924 63.100 0.091 0.000 0.776 247 P CB 0.780 32.560 31.700 0.133 0.000 0.888 248 E N 3.097 123.269 120.200 -0.047 0.000 2.156 248 E HA 0.394 4.745 4.350 0.000 0.000 0.279 248 E C -0.322 176.107 176.600 -0.283 0.000 0.965 248 E CA -0.496 55.855 56.400 -0.082 0.000 0.789 248 E CB 1.465 31.133 29.700 -0.054 0.000 1.098 248 E HN 0.398 nan 8.360 nan 0.000 0.397 249 K N 1.540 121.664 120.400 -0.460 0.000 2.607 249 K HA 0.140 4.460 4.320 0.000 0.000 0.287 249 K C -0.519 175.730 176.600 -0.585 0.000 0.996 249 K CA -0.575 55.305 56.287 -0.678 0.000 0.876 249 K CB 1.678 33.456 32.500 -1.203 0.000 1.496 249 K HN 0.250 nan 8.250 nan 0.000 0.415 250 D N -0.654 119.487 120.400 -0.431 0.000 2.455 250 D HA 0.122 4.762 4.640 0.000 0.000 0.228 250 D C -0.591 175.591 176.300 -0.196 0.000 1.070 250 D CA 0.486 54.355 54.000 -0.218 0.000 0.881 250 D CB 0.757 41.490 40.800 -0.110 0.000 1.087 250 D HN 0.280 nan 8.370 nan 0.000 0.498 251 S N 0.740 116.266 115.700 -0.291 0.000 2.505 251 S HA 0.317 4.787 4.470 0.000 0.000 0.280 251 S C -1.257 173.259 174.600 -0.139 0.000 1.197 251 S CA -0.685 57.429 58.200 -0.144 0.000 1.138 251 S CB -0.050 63.088 63.200 -0.104 0.000 1.010 251 S HN 0.153 nan 8.310 nan 0.000 0.480 252 W N 2.390 123.678 121.300 -0.020 0.000 2.390 252 W HA 0.459 5.119 4.660 0.000 0.000 0.312 252 W C 0.969 177.476 176.519 -0.020 0.000 1.123 252 W CA -0.812 56.522 57.345 -0.018 0.000 1.202 252 W CB 0.454 29.906 29.460 -0.013 0.000 1.251 252 W HN 0.424 nan 8.180 nan 0.000 0.511 253 T N -1.943 112.746 114.554 0.224 0.000 2.897 253 T HA 0.270 4.620 4.350 0.000 0.000 0.278 253 T C 0.949 175.712 174.700 0.105 0.000 0.981 253 T CA -0.802 61.365 62.100 0.111 0.000 0.973 253 T CB 1.023 69.916 68.868 0.042 0.000 1.092 253 T HN 0.232 nan 8.240 nan 0.000 0.543 254 V N 1.241 121.194 119.914 0.066 0.000 2.332 254 V HA -0.203 3.917 4.120 0.000 0.000 0.248 254 V C 2.842 178.979 176.094 0.072 0.000 1.055 254 V CA 2.120 64.457 62.300 0.063 0.000 1.038 254 V CB -1.166 30.700 31.823 0.072 0.000 0.651 254 V HN 0.940 nan 8.190 nan 0.000 0.450 255 N N 0.227 118.974 118.700 0.078 0.000 2.062 255 N HA -0.200 4.540 4.740 0.000 0.000 0.191 255 N C 1.664 177.231 175.510 0.096 0.000 1.042 255 N CA 1.859 54.959 53.050 0.084 0.000 0.845 255 N CB -0.216 38.315 38.487 0.073 0.000 1.024 255 N HN 0.495 nan 8.380 nan 0.000 0.424 256 D N 0.837 121.313 120.400 0.126 0.000 2.190 256 D HA -0.143 4.497 4.640 0.000 0.000 0.200 256 D C 1.996 178.417 176.300 0.202 0.000 0.992 256 D CA 0.848 54.968 54.000 0.199 0.000 0.854 256 D CB 0.018 40.984 40.800 0.277 0.000 0.936 256 D HN 0.454 nan 8.370 nan 0.000 0.462 257 I N 0.586 121.221 120.570 0.108 0.000 2.439 257 I HA -0.209 3.961 4.170 0.000 0.000 0.251 257 I C 2.681 178.778 176.117 -0.033 0.000 1.139 257 I CA 0.570 61.835 61.300 -0.060 0.000 1.438 257 I CB -0.260 37.669 38.000 -0.119 0.000 1.085 257 I HN -0.055 nan 8.210 nan 0.000 0.427 258 Q N 1.847 121.660 119.800 0.021 0.000 2.020 258 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 258 Q C 2.173 178.197 176.000 0.040 0.000 0.982 258 Q CA 1.808 57.629 55.803 0.029 0.000 0.838 258 Q CB 0.102 28.870 28.738 0.051 0.000 0.899 258 Q HN 0.414 nan 8.270 nan 0.000 0.423 259 K N 0.154 120.592 120.400 0.062 0.000 2.032 259 K HA -0.204 4.117 4.320 0.000 0.000 0.209 259 K C 2.148 178.790 176.600 0.071 0.000 1.048 259 K CA 1.444 57.776 56.287 0.075 0.000 0.927 259 K CB -0.362 32.192 32.500 0.089 0.000 0.712 259 K HN 0.175 nan 8.250 nan 0.000 0.441 260 L N 1.237 122.494 121.223 0.057 0.000 2.046 260 L HA -0.166 4.174 4.340 0.000 0.000 0.208 260 L C 2.089 178.960 176.870 0.002 0.000 1.077 260 L CA 1.439 56.295 54.840 0.027 0.000 0.747 260 L CB -0.322 41.719 42.059 -0.030 0.000 0.896 260 L HN -0.061 nan 8.230 nan 0.000 0.432 261 V N 0.178 120.083 119.914 -0.016 0.000 2.324 261 V HA -0.278 3.842 4.120 0.000 0.000 0.250 261 V C 2.565 178.676 176.094 0.029 0.000 1.060 261 V CA 1.898 64.190 62.300 -0.013 0.000 1.042 261 V CB -1.633 30.179 31.823 -0.018 0.000 0.650 261 V HN 0.666 nan 8.190 nan 0.000 0.450 262 G N -0.651 108.181 108.800 0.053 0.000 2.484 262 G HA2 -0.338 3.622 3.960 0.000 0.000 0.215 262 G HA3 -0.338 3.622 3.960 0.000 0.000 0.215 262 G C 1.596 176.586 174.900 0.149 0.000 1.219 262 G CA 1.088 46.243 45.100 0.091 0.000 0.791 262 G HN 0.469 nan 8.290 nan 0.000 0.550 263 K N -0.178 120.311 120.400 0.149 0.000 2.127 263 K HA -0.082 4.238 4.320 0.000 0.000 0.208 263 K C 2.544 179.204 176.600 0.101 0.000 1.047 263 K CA 1.137 57.514 56.287 0.151 0.000 0.927 263 K CB -0.265 32.269 32.500 0.057 0.000 0.716 263 K HN 0.356 nan 8.250 nan 0.000 0.450 264 L N 0.654 121.915 121.223 0.063 0.000 2.027 264 L HA -0.212 4.128 4.340 0.000 0.000 0.206 264 L C 2.209 179.127 176.870 0.081 0.000 1.074 264 L CA 1.115 55.978 54.840 0.039 0.000 0.745 264 L CB -0.486 41.574 42.059 0.001 0.000 0.898 264 L HN 0.269 nan 8.230 nan 0.000 0.433 265 N N -0.668 118.091 118.700 0.099 0.000 2.104 265 N HA -0.256 4.484 4.740 0.000 0.000 0.190 265 N C 1.537 177.159 175.510 0.186 0.000 1.024 265 N CA 1.365 54.480 53.050 0.107 0.000 0.853 265 N CB -0.409 38.125 38.487 0.079 0.000 1.008 265 N HN 0.437 nan 8.380 nan 0.000 0.424 266 W N 2.346 123.645 121.300 -0.003 0.000 2.333 266 W HA -0.077 4.583 4.660 0.000 0.000 0.316 266 W C 2.283 178.788 176.519 -0.023 0.000 1.215 266 W CA 1.992 59.328 57.345 -0.014 0.000 1.278 266 W CB -1.059 28.393 29.460 -0.013 0.000 1.154 266 W HN 0.070 nan 8.180 nan 0.000 0.486 267 A N 0.437 123.357 122.820 0.165 0.000 2.019 267 A HA -0.203 4.117 4.320 0.000 0.000 0.219 267 A C 2.192 179.861 177.584 0.142 0.000 1.164 267 A CA 2.837 54.904 52.037 0.050 0.000 0.644 267 A CB -1.320 17.673 19.000 -0.012 0.000 0.805 267 A HN 0.434 nan 8.150 nan 0.000 0.449 268 S N -0.705 115.073 115.700 0.131 0.000 2.474 268 S HA -0.150 4.320 4.470 0.000 0.000 0.235 268 S C 1.732 176.400 174.600 0.114 0.000 0.997 268 S CA 1.080 59.350 58.200 0.117 0.000 0.949 268 S CB -0.304 62.947 63.200 0.085 0.000 0.766 268 S HN 0.662 nan 8.310 nan 0.000 0.517 269 Q N 0.964 120.834 119.800 0.117 0.000 2.089 269 Q HA 0.191 4.531 4.340 0.000 0.000 0.195 269 Q C 2.332 178.376 176.000 0.074 0.000 0.963 269 Q CA 1.090 56.945 55.803 0.086 0.000 0.834 269 Q CB -0.334 28.450 28.738 0.077 0.000 0.906 269 Q HN 0.620 nan 8.270 nan 0.000 0.452 270 I N -0.815 119.780 120.570 0.041 0.000 2.353 270 I HA -0.154 4.016 4.170 0.000 0.000 0.248 270 I C 0.465 176.472 176.117 -0.183 0.000 1.119 270 I CA 0.952 62.192 61.300 -0.100 0.000 1.417 270 I CB 0.004 37.826 38.000 -0.296 0.000 1.078 270 I HN 0.007 nan 8.210 nan 0.000 0.421 271 Y N 0.980 121.302 120.300 0.038 0.000 2.524 271 Y HA 0.463 5.013 4.550 0.000 0.000 0.344 271 Y C -2.320 173.608 175.900 0.046 0.000 1.012 271 Y CA -2.395 55.729 58.100 0.040 0.000 1.068 271 Y CB 1.626 40.086 38.460 0.001 0.000 1.249 271 Y HN -0.197 nan 8.280 nan 0.000 0.468 272 P HA 0.324 nan 4.420 nan 0.000 0.288 272 P C 0.260 177.623 177.300 0.104 0.000 1.297 272 P CA 0.041 63.230 63.100 0.149 0.000 0.864 272 P CB 1.988 33.774 31.700 0.143 0.000 1.237 273 G N -0.043 108.802 108.800 0.075 0.000 2.302 273 G HA2 -0.280 3.681 3.960 0.000 0.000 0.263 273 G HA3 -0.280 3.681 3.960 0.000 0.000 0.263 273 G C 0.353 175.266 174.900 0.023 0.000 0.995 273 G CA 0.194 45.319 45.100 0.041 0.000 0.622 273 G HN 0.533 nan 8.290 nan 0.000 0.538 274 I N 2.237 122.825 120.570 0.031 0.000 2.680 274 I HA 0.106 4.276 4.170 0.000 0.000 0.286 274 I C 0.993 177.115 176.117 0.009 0.000 1.144 274 I CA 0.520 61.826 61.300 0.010 0.000 1.370 274 I CB 0.251 38.265 38.000 0.023 0.000 1.420 274 I HN 0.118 nan 8.210 nan 0.000 0.540 275 K N 5.010 125.406 120.400 -0.007 0.000 2.109 275 K HA 0.517 4.837 4.320 0.000 0.000 0.243 275 K C 0.332 176.920 176.600 -0.020 0.000 1.006 275 K CA -0.699 55.582 56.287 -0.009 0.000 0.917 275 K CB 2.165 34.658 32.500 -0.012 0.000 1.081 275 K HN 0.323 nan 8.250 nan 0.000 0.468 276 V N 0.124 120.026 119.914 -0.020 0.000 3.356 276 V HA -0.009 4.111 4.120 0.000 0.000 0.274 276 V C 1.791 177.864 176.094 -0.035 0.000 1.631 276 V CA -0.103 62.178 62.300 -0.031 0.000 1.025 276 V CB 0.121 31.934 31.823 -0.018 0.000 0.840 276 V HN 0.794 nan 8.190 nan 0.000 0.419 277 R N 1.777 122.262 120.500 -0.024 0.000 2.159 277 R HA -0.345 3.995 4.340 0.000 0.000 0.249 277 R C 2.102 178.385 176.300 -0.029 0.000 1.136 277 R CA 3.394 59.481 56.100 -0.021 0.000 0.951 277 R CB -0.291 30.001 30.300 -0.014 0.000 0.876 277 R HN 0.573 nan 8.270 nan 0.000 0.440 278 Q N 0.766 120.543 119.800 -0.039 0.000 2.062 278 Q HA 0.021 4.361 4.340 0.000 0.000 0.196 278 Q C 2.386 178.348 176.000 -0.064 0.000 0.967 278 Q CA 1.345 57.121 55.803 -0.045 0.000 0.832 278 Q CB -0.741 27.969 28.738 -0.047 0.000 0.899 278 Q HN 0.548 nan 8.270 nan 0.000 0.442 279 L N 0.963 122.134 121.223 -0.088 0.000 2.079 279 L HA -0.209 4.131 4.340 0.000 0.000 0.210 279 L C 2.826 179.642 176.870 -0.090 0.000 1.081 279 L CA 1.592 56.357 54.840 -0.124 0.000 0.752 279 L CB -0.270 41.693 42.059 -0.159 0.000 0.896 279 L HN 0.411 nan 8.230 nan 0.000 0.433 280 S N -0.196 115.467 115.700 -0.061 0.000 2.359 280 S HA -0.230 4.240 4.470 0.000 0.000 0.224 280 S C 1.767 176.348 174.600 -0.031 0.000 1.035 280 S CA 1.381 59.558 58.200 -0.039 0.000 1.018 280 S CB -0.240 62.944 63.200 -0.026 0.000 0.876 280 S HN 0.378 nan 8.310 nan 0.000 0.448 281 K N 0.862 121.244 120.400 -0.030 0.000 2.585 281 K HA 0.075 4.396 4.320 0.000 0.000 0.194 281 K C 1.390 177.977 176.600 -0.021 0.000 1.037 281 K CA 0.450 56.725 56.287 -0.020 0.000 0.964 281 K CB -0.260 32.229 32.500 -0.018 0.000 0.787 281 K HN 0.350 nan 8.250 nan 0.000 0.488 282 L N -0.127 121.076 121.223 -0.033 0.000 2.307 282 L HA -0.035 4.305 4.340 0.000 0.000 0.211 282 L C 1.725 178.587 176.870 -0.012 0.000 1.099 282 L CA 0.505 55.327 54.840 -0.030 0.000 0.816 282 L CB -0.062 41.962 42.059 -0.058 0.000 0.952 282 L HN 0.138 nan 8.230 nan 0.000 0.455 283 L N -0.945 120.272 121.223 -0.010 0.000 2.270 283 L HA -0.045 4.295 4.340 0.000 0.000 0.210 283 L C 2.521 179.401 176.870 0.018 0.000 1.104 283 L CA 0.493 55.338 54.840 0.008 0.000 0.804 283 L CB -0.239 41.825 42.059 0.007 0.000 0.937 283 L HN 0.085 nan 8.230 nan 0.000 0.450 284 R N 0.339 120.845 120.500 0.011 0.000 2.119 284 R HA 0.010 4.350 4.340 0.000 0.000 0.222 284 R C 2.206 178.518 176.300 0.019 0.000 1.088 284 R CA 1.050 57.160 56.100 0.016 0.000 0.984 284 R CB -0.788 29.519 30.300 0.011 0.000 0.884 284 R HN 0.285 nan 8.270 nan 0.000 0.447 285 G N -1.328 107.480 108.800 0.014 0.000 2.650 285 G HA2 -0.032 3.928 3.960 0.000 0.000 0.214 285 G HA3 -0.032 3.928 3.960 0.000 0.000 0.214 285 G C -0.086 174.828 174.900 0.022 0.000 1.136 285 G CA 0.667 45.776 45.100 0.016 0.000 0.789 285 G HN 0.265 nan 8.290 nan 0.000 0.536 286 T N -1.217 113.355 114.554 0.029 0.000 2.853 286 T HA 0.541 4.891 4.350 0.000 0.000 0.311 286 T C -0.945 173.788 174.700 0.056 0.000 1.307 286 T CA -0.743 61.379 62.100 0.038 0.000 1.019 286 T CB 2.978 71.865 68.868 0.031 0.000 1.264 286 T HN 0.041 nan 8.240 nan 0.000 0.497 287 K N 0.571 121.013 120.400 0.070 0.000 2.450 287 K HA 0.846 5.166 4.320 0.000 0.000 0.248 287 K C -0.643 176.036 176.600 0.131 0.000 1.056 287 K CA -0.027 56.323 56.287 0.104 0.000 0.974 287 K CB 0.796 33.368 32.500 0.119 0.000 1.334 287 K HN 1.159 nan 8.250 nan 0.000 0.516 288 A N 0.927 123.872 122.820 0.208 0.000 1.507 288 A HA -0.146 4.174 4.320 0.000 0.000 0.191 288 A C 0.680 178.398 177.584 0.223 0.000 1.258 288 A CA 0.684 52.907 52.037 0.310 0.000 0.630 288 A CB -1.803 17.349 19.000 0.253 0.000 1.129 288 A HN 0.704 nan 8.150 nan 0.000 0.175 289 L N 2.077 123.513 121.223 0.355 0.000 2.197 289 L HA -0.285 4.055 4.340 0.000 0.000 0.215 289 L C 2.858 179.686 176.870 -0.071 0.000 1.095 289 L CA 2.367 57.304 54.840 0.162 0.000 0.764 289 L CB -0.976 41.268 42.059 0.308 0.000 0.897 289 L HN 1.096 nan 8.230 nan 0.000 0.436 290 T N -2.766 111.608 114.554 -0.300 0.000 2.770 290 T HA -0.038 4.312 4.350 0.000 0.000 0.263 290 T C 1.112 175.730 174.700 -0.136 0.000 1.039 290 T CA 0.779 62.688 62.100 -0.318 0.000 1.142 290 T CB -0.736 67.831 68.868 -0.501 0.000 0.868 290 T HN 0.404 nan 8.240 nan 0.000 0.435 291 E N 1.816 121.967 120.200 -0.083 0.000 2.529 291 E HA 0.418 4.768 4.350 0.000 0.000 0.259 291 E C 0.114 176.708 176.600 -0.010 0.000 0.966 291 E CA -0.206 56.170 56.400 -0.040 0.000 0.937 291 E CB -0.283 29.406 29.700 -0.018 0.000 0.923 291 E HN 0.476 nan 8.360 nan 0.000 0.468 292 V N 2.694 122.606 119.914 -0.003 0.000 2.881 292 V HA 0.454 4.575 4.120 0.000 0.000 0.303 292 V C 0.545 176.664 176.094 0.040 0.000 1.070 292 V CA -0.043 62.273 62.300 0.028 0.000 1.074 292 V CB 0.920 32.757 31.823 0.023 0.000 1.012 292 V HN 0.760 nan 8.190 nan 0.000 0.482 293 I N 5.068 125.681 120.570 0.071 0.000 2.533 293 I HA 0.424 4.595 4.170 0.000 0.000 0.290 293 I C -2.568 173.601 176.117 0.087 0.000 1.056 293 I CA -1.843 59.492 61.300 0.058 0.000 1.057 293 I CB 2.810 40.834 38.000 0.040 0.000 1.240 293 I HN 0.469 nan 8.210 nan 0.000 0.423 294 P HA 0.360 nan 4.420 nan 0.000 0.296 294 P C -0.660 176.667 177.300 0.045 0.000 1.306 294 P CA -0.462 62.685 63.100 0.077 0.000 0.818 294 P CB 1.283 33.014 31.700 0.051 0.000 0.969 295 L N 2.275 123.532 121.223 0.056 0.000 2.473 295 L HA 0.185 4.525 4.340 0.000 0.000 0.268 295 L C 1.813 178.681 176.870 -0.003 0.000 1.215 295 L CA 0.104 54.934 54.840 -0.016 0.000 0.823 295 L CB -0.032 42.008 42.059 -0.030 0.000 1.099 295 L HN 0.501 nan 8.230 nan 0.000 0.483 296 T N -1.980 112.559 114.554 -0.024 0.000 2.902 296 T HA 0.360 4.711 4.350 0.000 0.000 0.287 296 T C 1.034 175.728 174.700 -0.011 0.000 1.048 296 T CA 0.116 62.209 62.100 -0.013 0.000 0.941 296 T CB 0.909 69.766 68.868 -0.018 0.000 1.432 296 T HN 0.647 nan 8.240 nan 0.000 0.586 297 E N 0.189 120.383 120.200 -0.009 0.000 2.051 297 E HA -0.003 4.347 4.350 0.000 0.000 0.189 297 E C 1.920 178.511 176.600 -0.016 0.000 0.979 297 E CA 1.496 57.892 56.400 -0.008 0.000 0.803 297 E CB -1.235 28.462 29.700 -0.006 0.000 0.761 297 E HN 0.870 nan 8.360 nan 0.000 0.451 298 E N 0.847 121.035 120.200 -0.020 0.000 2.031 298 E HA -0.010 4.340 4.350 0.000 0.000 0.193 298 E C 2.355 178.932 176.600 -0.038 0.000 0.994 298 E CA 1.453 57.838 56.400 -0.025 0.000 0.800 298 E CB -0.448 29.238 29.700 -0.024 0.000 0.752 298 E HN 0.516 nan 8.360 nan 0.000 0.447 299 A N 0.825 123.615 122.820 -0.050 0.000 1.908 299 A HA -0.258 4.062 4.320 0.000 0.000 0.218 299 A C 2.121 179.655 177.584 -0.083 0.000 1.181 299 A CA 1.868 53.857 52.037 -0.080 0.000 0.627 299 A CB -0.543 18.395 19.000 -0.102 0.000 0.818 299 A HN 0.230 nan 8.150 nan 0.000 0.445 300 E N -0.954 119.217 120.200 -0.050 0.000 2.274 300 E HA -0.078 4.272 4.350 0.000 0.000 0.194 300 E C 1.774 178.365 176.600 -0.014 0.000 0.996 300 E CA 0.771 57.159 56.400 -0.020 0.000 0.840 300 E CB -0.083 29.627 29.700 0.016 0.000 0.772 300 E HN 0.555 nan 8.360 nan 0.000 0.491 301 L N 0.606 121.816 121.223 -0.022 0.000 2.131 301 L HA -0.020 4.321 4.340 0.000 0.000 0.206 301 L C 1.885 178.737 176.870 -0.029 0.000 1.087 301 L CA 1.767 56.595 54.840 -0.020 0.000 0.767 301 L CB -0.425 41.622 42.059 -0.020 0.000 0.917 301 L HN 0.045 nan 8.230 nan 0.000 0.441 302 E N -0.111 120.065 120.200 -0.039 0.000 2.012 302 E HA -0.269 4.081 4.350 0.000 0.000 0.197 302 E C 2.300 178.870 176.600 -0.050 0.000 1.007 302 E CA 2.025 58.397 56.400 -0.047 0.000 0.816 302 E CB -0.401 29.263 29.700 -0.060 0.000 0.762 302 E HN 0.562 nan 8.360 nan 0.000 0.451 303 L N 0.109 121.297 121.223 -0.058 0.000 2.051 303 L HA -0.281 4.059 4.340 0.000 0.000 0.214 303 L C 2.373 179.230 176.870 -0.023 0.000 1.076 303 L CA 1.444 56.256 54.840 -0.046 0.000 0.758 303 L CB -0.280 41.758 42.059 -0.035 0.000 0.890 303 L HN 0.258 nan 8.230 nan 0.000 0.433 304 A N -0.879 121.930 122.820 -0.017 0.000 2.016 304 A HA -0.095 4.225 4.320 0.000 0.000 0.217 304 A C 2.252 179.816 177.584 -0.033 0.000 1.162 304 A CA 1.447 53.474 52.037 -0.016 0.000 0.662 304 A CB -0.537 18.458 19.000 -0.009 0.000 0.812 304 A HN 0.489 nan 8.150 nan 0.000 0.450 305 E N 0.676 120.854 120.200 -0.037 0.000 2.051 305 E HA -0.179 4.171 4.350 0.000 0.000 0.189 305 E C 1.693 178.257 176.600 -0.060 0.000 0.979 305 E CA 1.265 57.639 56.400 -0.044 0.000 0.803 305 E CB -1.119 28.558 29.700 -0.037 0.000 0.761 305 E HN 0.859 nan 8.360 nan 0.000 0.451 306 N N -0.477 118.185 118.700 -0.064 0.000 2.084 306 N HA -0.143 4.597 4.740 0.000 0.000 0.190 306 N C 2.131 177.570 175.510 -0.118 0.000 1.030 306 N CA 1.095 54.094 53.050 -0.084 0.000 0.849 306 N CB -0.144 38.301 38.487 -0.071 0.000 1.012 306 N HN 0.283 nan 8.380 nan 0.000 0.423 307 R N 1.142 121.587 120.500 -0.091 0.000 2.200 307 R HA -0.181 4.159 4.340 0.000 0.000 0.234 307 R C 1.843 178.075 176.300 -0.113 0.000 1.127 307 R CA 1.229 57.272 56.100 -0.095 0.000 0.989 307 R CB 0.069 30.338 30.300 -0.052 0.000 0.869 307 R HN 0.214 nan 8.270 nan 0.000 0.459 308 E N 0.750 120.890 120.200 -0.101 0.000 2.033 308 E HA -0.111 4.240 4.350 0.000 0.000 0.189 308 E C 1.788 178.306 176.600 -0.137 0.000 0.979 308 E CA 1.490 57.833 56.400 -0.096 0.000 0.802 308 E CB -0.202 29.456 29.700 -0.069 0.000 0.763 308 E HN 0.388 nan 8.360 nan 0.000 0.449 309 I N 0.767 121.241 120.570 -0.161 0.000 2.127 309 I HA -0.271 3.899 4.170 0.000 0.000 0.241 309 I C 2.142 177.994 176.117 -0.442 0.000 1.075 309 I CA 1.117 62.282 61.300 -0.225 0.000 1.334 309 I CB -0.530 37.353 38.000 -0.194 0.000 1.040 309 I HN 0.120 nan 8.210 nan 0.000 0.405 310 L N 1.038 121.973 121.223 -0.481 0.000 2.740 310 L HA -0.194 4.146 4.340 0.000 0.000 0.242 310 L C 2.749 179.373 176.870 -0.411 0.000 1.175 310 L CA 0.857 55.318 54.840 -0.633 0.000 0.859 310 L CB -1.133 40.709 42.059 -0.361 0.000 0.992 310 L HN 0.352 nan 8.230 nan 0.000 0.454 311 K N 0.356 120.583 120.400 -0.289 0.000 2.168 311 K HA 0.166 4.486 4.320 0.000 0.000 0.201 311 K C 1.181 177.714 176.600 -0.112 0.000 1.049 311 K CA 0.906 57.097 56.287 -0.161 0.000 0.974 311 K CB -0.756 31.675 32.500 -0.115 0.000 0.792 311 K HN 0.393 nan 8.250 nan 0.000 0.463 312 E N 2.870 123.008 120.200 -0.104 0.000 2.406 312 E HA 0.330 4.680 4.350 0.000 0.000 0.258 312 E C -2.496 174.147 176.600 0.071 0.000 1.043 312 E CA -1.671 54.722 56.400 -0.012 0.000 0.929 312 E CB -0.776 28.940 29.700 0.027 0.000 0.969 312 E HN 0.490 nan 8.360 nan 0.000 0.462 313 P HA 0.247 nan 4.420 nan 0.000 0.271 313 P C -0.751 176.489 177.300 -0.100 0.000 1.233 313 P CA -0.394 62.675 63.100 -0.051 0.000 0.764 313 P CB 1.157 32.762 31.700 -0.159 0.000 0.825 314 V N 5.376 125.270 119.914 -0.033 0.000 2.630 314 V HA 0.591 4.711 4.120 0.000 0.000 0.305 314 V C 0.026 176.102 176.094 -0.030 0.000 1.046 314 V CA -0.219 62.083 62.300 0.004 0.000 0.934 314 V CB 1.415 33.247 31.823 0.015 0.000 1.003 314 V HN 0.805 nan 8.190 nan 0.000 0.451 315 H N 1.209 120.118 119.070 -0.268 0.000 2.987 315 H HA 0.850 5.406 4.556 0.000 0.000 0.316 315 H C -0.500 174.179 175.328 -1.082 0.000 1.380 315 H CA -1.042 54.559 56.048 -0.745 0.000 1.160 315 H CB 1.402 30.906 29.762 -0.430 0.000 1.865 315 H HN 0.974 nan 8.280 nan 0.000 0.521 316 G N -0.650 107.044 108.800 -1.843 0.000 2.559 316 G HA2 0.493 4.453 3.960 0.000 0.000 0.291 316 G HA3 0.493 4.453 3.960 0.000 0.000 0.291 316 G C -1.697 172.680 174.900 -0.872 0.000 1.424 316 G CA -0.156 44.281 45.100 -1.106 0.000 0.786 316 G HN 0.641 nan 8.290 nan 0.000 0.485 317 V N -0.367 119.464 119.914 -0.138 0.000 2.973 317 V HA 0.718 4.838 4.120 0.000 0.000 0.314 317 V C -0.405 175.846 176.094 0.262 0.000 1.066 317 V CA -0.858 61.446 62.300 0.006 0.000 1.021 317 V CB 1.190 33.054 31.823 0.069 0.000 1.076 317 V HN 0.611 nan 8.190 nan 0.000 0.462 318 Y N 2.663 123.194 120.300 0.386 0.000 2.281 318 Y HA 0.290 4.840 4.550 0.000 0.000 0.337 318 Y C -0.009 176.098 175.900 0.345 0.000 1.304 318 Y CA 0.141 58.460 58.100 0.366 0.000 1.465 318 Y CB 0.256 38.880 38.460 0.274 0.000 1.350 318 Y HN 0.614 nan 8.280 nan 0.000 0.575 319 Y N 1.862 122.384 120.300 0.370 0.000 2.346 319 Y HA 0.180 4.730 4.550 0.000 0.000 0.330 319 Y C -0.537 175.451 175.900 0.146 0.000 1.178 319 Y CA -1.402 56.830 58.100 0.219 0.000 1.331 319 Y CB 0.646 39.277 38.460 0.284 0.000 1.253 319 Y HN 0.546 nan 8.280 nan 0.000 0.529 320 D N 7.891 128.405 120.400 0.191 0.000 2.389 320 D HA 0.294 4.934 4.640 0.000 0.000 0.256 320 D C -2.118 173.985 176.300 -0.328 0.000 1.239 320 D CA -2.184 51.750 54.000 -0.110 0.000 0.925 320 D CB 1.662 42.483 40.800 0.035 0.000 1.145 320 D HN 0.300 nan 8.370 nan 0.000 0.542 321 P HA -0.137 nan 4.420 nan 0.000 0.228 321 P C 1.140 178.347 177.300 -0.155 0.000 1.151 321 P CA 0.620 63.438 63.100 -0.470 0.000 0.770 321 P CB 0.201 31.639 31.700 -0.437 0.000 0.786 322 S N -1.263 114.367 115.700 -0.115 0.000 2.423 322 S HA -0.060 4.410 4.470 0.000 0.000 0.231 322 S C 1.007 175.585 174.600 -0.037 0.000 1.014 322 S CA 0.530 58.695 58.200 -0.059 0.000 0.965 322 S CB -0.594 62.580 63.200 -0.043 0.000 0.785 322 S HN 0.198 nan 8.310 nan 0.000 0.495 323 K N 1.061 121.445 120.400 -0.028 0.000 2.185 323 K HA 0.449 4.769 4.320 0.000 0.000 0.240 323 K C -1.233 175.347 176.600 -0.034 0.000 0.983 323 K CA -0.844 55.427 56.287 -0.027 0.000 0.873 323 K CB 0.636 33.120 32.500 -0.027 0.000 1.118 323 K HN 0.038 nan 8.250 nan 0.000 0.441 324 D N 0.930 121.282 120.400 -0.080 0.000 2.382 324 D HA 0.094 4.734 4.640 0.000 0.000 0.240 324 D C -0.609 175.557 176.300 -0.223 0.000 1.146 324 D CA 0.235 54.157 54.000 -0.130 0.000 0.897 324 D CB 0.544 41.260 40.800 -0.141 0.000 1.197 324 D HN 0.104 nan 8.370 nan 0.000 0.432 325 L N 2.840 123.894 121.223 -0.282 0.000 2.280 325 L HA 0.397 4.737 4.340 0.000 0.000 0.287 325 L C -0.969 175.617 176.870 -0.475 0.000 1.023 325 L CA -0.764 53.812 54.840 -0.440 0.000 0.819 325 L CB 0.637 42.394 42.059 -0.504 0.000 1.212 325 L HN 0.257 nan 8.230 nan 0.000 0.420 326 I N 3.417 123.619 120.570 -0.613 0.000 2.441 326 I HA 0.622 4.792 4.170 0.000 0.000 0.295 326 I C 0.108 175.961 176.117 -0.440 0.000 0.994 326 I CA -0.423 60.522 61.300 -0.592 0.000 1.144 326 I CB 1.893 39.403 38.000 -0.818 0.000 1.314 326 I HN 0.482 nan 8.210 nan 0.000 0.445 327 A N 4.460 127.145 122.820 -0.224 0.000 2.340 327 A HA 0.625 4.946 4.320 0.000 0.000 0.297 327 A C -0.567 177.210 177.584 0.321 0.000 1.195 327 A CA -0.545 51.512 52.037 0.033 0.000 0.769 327 A CB 0.666 19.561 19.000 -0.174 0.000 1.163 327 A HN 0.732 nan 8.150 nan 0.000 0.472 328 E N 2.888 123.299 120.200 0.351 0.000 2.174 328 E HA 0.589 4.939 4.350 0.000 0.000 0.282 328 E C -1.008 175.747 176.600 0.259 0.000 0.992 328 E CA -0.339 56.230 56.400 0.281 0.000 0.803 328 E CB 0.787 30.617 29.700 0.217 0.000 1.090 328 E HN 0.647 nan 8.360 nan 0.000 0.396 329 I N 3.466 124.144 120.570 0.180 0.000 2.493 329 I HA 0.298 4.468 4.170 0.000 0.000 0.298 329 I C -0.444 175.783 176.117 0.182 0.000 0.998 329 I CA -0.799 60.605 61.300 0.173 0.000 1.137 329 I CB 1.903 39.906 38.000 0.005 0.000 1.310 329 I HN 0.509 nan 8.210 nan 0.000 0.445 330 Q N 3.845 123.804 119.800 0.265 0.000 2.456 330 Q HA 0.468 4.808 4.340 0.000 0.000 0.283 330 Q C -0.989 175.241 176.000 0.382 0.000 1.084 330 Q CA -0.913 55.044 55.803 0.256 0.000 0.801 330 Q CB 2.837 31.659 28.738 0.140 0.000 1.434 330 Q HN 0.365 nan 8.270 nan 0.000 0.419 331 K N 0.932 121.443 120.400 0.186 0.000 2.087 331 K HA 0.349 4.669 4.320 0.000 0.000 0.255 331 K C -0.551 175.912 176.600 -0.229 0.000 0.988 331 K CA 0.077 56.214 56.287 -0.251 0.000 0.915 331 K CB 1.012 33.226 32.500 -0.477 0.000 1.043 331 K HN 0.687 nan 8.250 nan 0.000 0.457 332 Q N 0.226 119.792 119.800 -0.391 0.000 2.802 332 Q HA 0.214 4.554 4.340 0.000 0.000 0.296 332 Q C -0.216 175.636 176.000 -0.247 0.000 0.983 332 Q CA -0.424 55.242 55.803 -0.228 0.000 0.615 332 Q CB 0.631 29.283 28.738 -0.144 0.000 4.005 332 Q HN 0.787 nan 8.270 nan 0.000 0.260 333 G N 2.387 111.063 108.800 -0.206 0.000 2.778 333 G HA2 0.029 3.989 3.960 0.000 0.000 0.287 333 G HA3 0.029 3.989 3.960 0.000 0.000 0.287 333 G C 0.036 174.817 174.900 -0.199 0.000 0.747 333 G CA 0.102 45.101 45.100 -0.168 0.000 1.961 333 G HN 0.353 nan 8.290 nan 0.000 0.539 334 Q N 0.017 119.693 119.800 -0.207 0.000 2.289 334 Q HA -0.254 4.086 4.340 0.000 0.000 0.273 334 Q C 1.366 177.265 176.000 -0.168 0.000 1.081 334 Q CA 1.633 57.332 55.803 -0.173 0.000 0.960 334 Q CB -1.360 27.315 28.738 -0.105 0.000 1.382 334 Q HN 1.242 nan 8.270 nan 0.000 0.552 335 G N -3.839 104.794 108.800 -0.278 0.000 4.362 335 G HA2 0.143 4.104 3.960 0.000 0.000 0.220 335 G HA3 0.143 4.104 3.960 0.000 0.000 0.220 335 G C -0.057 174.716 174.900 -0.212 0.000 0.795 335 G CA 0.154 45.155 45.100 -0.165 0.000 0.920 335 G HN 0.565 nan 8.290 nan 0.000 0.715 336 Q N -0.189 119.392 119.800 -0.365 0.000 2.256 336 Q HA 0.720 5.060 4.340 0.000 0.000 0.257 336 Q C -1.029 174.759 176.000 -0.354 0.000 0.936 336 Q CA -0.628 55.043 55.803 -0.220 0.000 0.903 336 Q CB 1.160 29.809 28.738 -0.147 0.000 1.263 336 Q HN 0.528 nan 8.270 nan 0.000 0.440 337 W N 0.692 122.006 121.300 0.023 0.000 2.998 337 W HA 0.597 5.257 4.660 0.000 0.000 0.335 337 W C -0.205 176.367 176.519 0.088 0.000 1.110 337 W CA -0.548 56.845 57.345 0.080 0.000 1.230 337 W CB 2.348 31.905 29.460 0.161 0.000 1.405 337 W HN 0.809 nan 8.180 nan 0.000 0.493 338 T N 0.139 114.886 114.554 0.321 0.000 2.856 338 T HA 0.756 5.106 4.350 0.000 0.000 0.283 338 T C -1.194 173.636 174.700 0.218 0.000 1.008 338 T CA -0.757 61.436 62.100 0.154 0.000 0.997 338 T CB 1.569 70.483 68.868 0.077 0.000 0.992 338 T HN 0.380 nan 8.240 nan 0.000 0.454 339 Y N -0.243 120.159 120.300 0.169 0.000 2.553 339 Y HA 0.814 5.364 4.550 0.000 0.000 0.347 339 Y C -1.484 174.507 175.900 0.151 0.000 1.019 339 Y CA -1.624 56.570 58.100 0.155 0.000 1.032 339 Y CB 1.541 40.094 38.460 0.154 0.000 1.284 339 Y HN 0.589 nan 8.280 nan 0.000 0.466 340 Q N 2.802 122.860 119.800 0.429 0.000 2.289 340 Q HA 0.636 4.977 4.340 0.000 0.000 0.270 340 Q C -1.563 174.671 176.000 0.391 0.000 1.038 340 Q CA -0.590 55.415 55.803 0.337 0.000 0.812 340 Q CB 2.917 31.748 28.738 0.156 0.000 1.300 340 Q HN 0.787 nan 8.270 nan 0.000 0.427 341 I N 3.573 124.351 120.570 0.347 0.000 2.377 341 I HA 0.616 4.786 4.170 0.000 0.000 0.293 341 I C -0.742 175.491 176.117 0.194 0.000 0.987 341 I CA -0.952 60.457 61.300 0.182 0.000 1.185 341 I CB 0.581 38.599 38.000 0.030 0.000 1.341 341 I HN 0.714 nan 8.210 nan 0.000 0.455 342 Y N 2.769 122.993 120.300 -0.126 0.000 2.689 342 Y HA 0.536 5.087 4.550 0.000 0.000 0.333 342 Y C -0.210 175.591 175.900 -0.164 0.000 1.190 342 Y CA -0.861 57.170 58.100 -0.115 0.000 1.063 342 Y CB 1.244 39.662 38.460 -0.069 0.000 1.294 342 Y HN 0.415 nan 8.280 nan 0.000 0.466 343 Q N -0.544 119.170 119.800 -0.142 0.000 2.620 343 Q HA 0.208 4.549 4.340 0.000 0.000 0.232 343 Q C -0.599 175.357 176.000 -0.074 0.000 0.836 343 Q CA -0.081 55.592 55.803 -0.217 0.000 0.938 343 Q CB 0.797 29.482 28.738 -0.089 0.000 1.242 343 Q HN 0.509 nan 8.270 nan 0.000 0.624 344 E N 2.674 122.921 120.200 0.080 0.000 2.174 344 E HA 0.247 4.597 4.350 0.000 0.000 0.282 344 E C -2.434 174.276 176.600 0.183 0.000 0.992 344 E CA -2.248 54.212 56.400 0.102 0.000 0.803 344 E CB 1.214 30.963 29.700 0.082 0.000 1.090 344 E HN 0.097 nan 8.360 nan 0.000 0.396 345 P HA -0.096 nan 4.420 nan 0.000 0.263 345 P C -0.055 177.002 177.300 -0.406 0.000 1.175 345 P CA 0.517 63.389 63.100 -0.380 0.000 0.761 345 P CB 0.229 31.518 31.700 -0.686 0.000 0.794 346 F N -1.622 118.232 119.950 -0.161 0.000 2.590 346 F HA -0.234 4.293 4.527 0.000 0.000 0.471 346 F C 0.824 176.582 175.800 -0.070 0.000 0.551 346 F CA 0.759 58.687 58.000 -0.120 0.000 1.228 346 F CB -1.407 37.549 39.000 -0.073 0.000 1.862 346 F HN 0.296 nan 8.300 nan 0.000 0.271 347 K N 1.951 122.417 120.400 0.111 0.000 2.300 347 K HA 0.297 4.617 4.320 0.000 0.000 0.264 347 K C -0.301 176.363 176.600 0.107 0.000 1.083 347 K CA -0.327 56.016 56.287 0.094 0.000 0.958 347 K CB 0.411 32.975 32.500 0.107 0.000 1.318 347 K HN -0.015 nan 8.250 nan 0.000 0.448 348 N N 3.041 121.773 118.700 0.054 0.000 2.529 348 N HA 0.156 4.896 4.740 0.000 0.000 0.278 348 N C 0.544 176.138 175.510 0.140 0.000 1.146 348 N CA -0.031 53.075 53.050 0.094 0.000 0.980 348 N CB 1.107 39.619 38.487 0.042 0.000 1.124 348 N HN 0.439 nan 8.380 nan 0.000 0.458 349 L N 0.802 122.156 121.223 0.218 0.000 2.347 349 L HA 0.258 4.598 4.340 0.000 0.000 0.196 349 L C 0.582 177.760 176.870 0.512 0.000 1.072 349 L CA 0.697 55.742 54.840 0.342 0.000 0.817 349 L CB 0.168 42.321 42.059 0.156 0.000 1.029 349 L HN 0.303 nan 8.230 nan 0.000 0.478 350 K N 0.489 121.130 120.400 0.403 0.000 2.482 350 K HA 0.374 4.694 4.320 0.000 0.000 0.251 350 K C -1.226 175.588 176.600 0.357 0.000 0.936 350 K CA -0.270 56.280 56.287 0.438 0.000 0.791 350 K CB 2.487 35.238 32.500 0.419 0.000 1.213 350 K HN 0.005 nan 8.250 nan 0.000 0.428 351 T N -0.727 113.996 114.554 0.282 0.000 2.841 351 T HA 0.783 5.133 4.350 0.000 0.000 0.285 351 T C 0.013 174.701 174.700 -0.020 0.000 0.991 351 T CA -0.809 61.365 62.100 0.123 0.000 0.966 351 T CB 1.842 70.772 68.868 0.104 0.000 0.962 351 T HN 0.658 nan 8.240 nan 0.000 0.438 352 G N 1.848 110.402 108.800 -0.410 0.000 2.663 352 G HA2 0.743 4.704 3.960 0.000 0.000 0.299 352 G HA3 0.743 4.704 3.960 0.000 0.000 0.299 352 G C -1.963 172.569 174.900 -0.613 0.000 1.372 352 G CA -1.365 43.440 45.100 -0.493 0.000 0.781 352 G HN 0.914 nan 8.290 nan 0.000 0.491 353 K N -0.697 119.556 120.400 -0.246 0.000 2.507 353 K HA 0.584 4.904 4.320 0.000 0.000 0.251 353 K C -2.023 174.683 176.600 0.178 0.000 0.943 353 K CA -0.958 55.310 56.287 -0.033 0.000 0.794 353 K CB 2.688 35.194 32.500 0.011 0.000 1.188 353 K HN 0.501 nan 8.250 nan 0.000 0.428 354 Y N 2.046 122.453 120.300 0.179 0.000 2.341 354 Y HA 0.631 5.181 4.550 0.000 0.000 0.337 354 Y C -1.415 174.641 175.900 0.261 0.000 1.014 354 Y CA -0.660 57.573 58.100 0.221 0.000 1.111 354 Y CB 1.838 40.436 38.460 0.231 0.000 1.194 354 Y HN 0.874 nan 8.280 nan 0.000 0.462 355 A N 4.895 127.452 122.820 -0.438 0.000 2.466 355 A HA 0.970 5.291 4.320 0.000 0.000 0.284 355 A C -1.005 176.282 177.584 -0.495 0.000 1.049 355 A CA -0.081 51.731 52.037 -0.375 0.000 0.760 355 A CB 0.684 19.617 19.000 -0.112 0.000 1.274 355 A HN 1.253 nan 8.150 nan 0.000 0.412 356 R N 0.461 120.646 120.500 -0.525 0.000 2.710 356 R HA 0.930 5.270 4.340 0.000 0.000 0.270 356 R C -0.113 176.147 176.300 -0.067 0.000 1.021 356 R CA -0.079 55.875 56.100 -0.243 0.000 0.889 356 R CB 0.427 30.633 30.300 -0.156 0.000 1.243 356 R HN 2.439 nan 8.270 nan 0.000 0.464 357 M N 1.786 121.384 119.600 -0.003 0.000 2.522 357 M HA 0.531 5.011 4.480 0.000 0.000 0.333 357 M C 1.389 177.730 176.300 0.069 0.000 1.632 357 M CA 0.535 55.853 55.300 0.029 0.000 1.293 357 M CB -1.252 31.363 32.600 0.025 0.000 1.857 357 M HN 1.788 nan 8.290 nan 0.000 0.456 358 R N 2.534 123.086 120.500 0.086 0.000 2.340 358 R HA 0.531 4.871 4.340 0.000 0.000 0.215 358 R C 1.346 177.713 176.300 0.113 0.000 1.017 358 R CA 1.291 57.462 56.100 0.118 0.000 1.111 358 R CB -1.406 28.976 30.300 0.137 0.000 1.049 358 R HN 2.821 nan 8.270 nan 0.000 0.490 359 G N -2.898 105.953 108.800 0.086 0.000 2.362 359 G HA2 0.306 4.266 3.960 0.000 0.000 0.517 359 G HA3 0.306 4.266 3.960 0.000 0.000 0.517 359 G C 1.041 175.964 174.900 0.039 0.000 1.256 359 G CA -0.023 45.126 45.100 0.082 0.000 1.027 359 G HN 1.095 nan 8.290 nan 0.000 0.491 360 A N -0.878 121.957 122.820 0.024 0.000 1.898 360 A HA 0.344 4.664 4.320 0.000 0.000 0.216 360 A C 1.137 178.535 177.584 -0.309 0.000 1.181 360 A CA 2.433 54.395 52.037 -0.125 0.000 0.620 360 A CB -0.521 18.410 19.000 -0.115 0.000 0.819 360 A HN 1.031 nan 8.150 nan 0.000 0.442 361 H N -2.800 116.300 119.070 0.051 0.000 2.693 361 H HA 0.735 5.291 4.556 0.000 0.000 0.348 361 H C -0.414 174.956 175.328 0.070 0.000 1.222 361 H CA -0.051 56.032 56.048 0.058 0.000 1.270 361 H CB 1.560 31.360 29.762 0.064 0.000 1.798 361 H HN 0.138 nan 8.280 nan 0.000 0.592 362 T N 0.192 114.860 114.554 0.191 0.000 2.769 362 T HA 0.242 4.592 4.350 0.000 0.000 0.306 362 T C -1.122 173.645 174.700 0.112 0.000 1.400 362 T CA -0.971 61.212 62.100 0.139 0.000 1.007 362 T CB 1.940 70.877 68.868 0.115 0.000 1.392 362 T HN 0.577 nan 8.240 nan 0.000 0.500 363 N N -0.130 118.615 118.700 0.074 0.000 2.469 363 N HA 0.390 5.130 4.740 0.000 0.000 0.286 363 N C -0.046 175.491 175.510 0.045 0.000 1.275 363 N CA -0.480 52.562 53.050 -0.014 0.000 0.790 363 N CB 2.481 40.850 38.487 -0.196 0.000 1.446 363 N HN 0.604 nan 8.380 nan 0.000 0.501 364 D N 0.031 120.435 120.400 0.007 0.000 2.197 364 D HA -0.025 4.615 4.640 0.000 0.000 0.212 364 D C 1.822 178.198 176.300 0.126 0.000 0.963 364 D CA 1.363 55.451 54.000 0.147 0.000 0.864 364 D CB 0.190 41.050 40.800 0.101 0.000 1.009 364 D HN 0.379 nan 8.370 nan 0.000 0.479 365 V N -0.353 119.475 119.914 -0.144 0.000 2.379 365 V HA -0.055 4.066 4.120 0.000 0.000 0.245 365 V C 2.076 178.157 176.094 -0.021 0.000 1.044 365 V CA 1.391 63.602 62.300 -0.149 0.000 1.036 365 V CB -0.830 30.740 31.823 -0.423 0.000 0.664 365 V HN -0.005 nan 8.190 nan 0.000 0.453 366 K N -0.544 119.832 120.400 -0.040 0.000 2.585 366 K HA -0.092 4.228 4.320 0.000 0.000 0.194 366 K C 2.074 178.744 176.600 0.115 0.000 1.037 366 K CA 0.897 57.291 56.287 0.178 0.000 0.964 366 K CB -0.024 32.580 32.500 0.173 0.000 0.787 366 K HN 0.634 nan 8.250 nan 0.000 0.488 367 Q N -0.668 119.166 119.800 0.055 0.000 2.462 367 Q HA -0.017 4.323 4.340 0.000 0.000 0.224 367 Q C 1.814 177.587 176.000 -0.380 0.000 0.911 367 Q CA 0.129 55.957 55.803 0.042 0.000 0.925 367 Q CB 0.056 29.018 28.738 0.375 0.000 1.063 367 Q HN 0.238 nan 8.270 nan 0.000 0.572 368 L N 1.319 122.186 121.223 -0.594 0.000 1.989 368 L HA -0.182 4.158 4.340 0.000 0.000 0.211 368 L C 2.124 178.607 176.870 -0.646 0.000 1.071 368 L CA 2.115 56.400 54.840 -0.926 0.000 0.749 368 L CB -1.118 40.569 42.059 -0.620 0.000 0.890 368 L HN 0.113 nan 8.230 nan 0.000 0.431 369 T N 0.060 114.370 114.554 -0.407 0.000 2.450 369 T HA -0.323 4.027 4.350 0.000 0.000 0.250 369 T C 1.611 176.100 174.700 -0.351 0.000 1.264 369 T CA 2.338 64.232 62.100 -0.343 0.000 1.191 369 T CB -0.454 68.424 68.868 0.018 0.000 0.862 369 T HN 0.552 nan 8.240 nan 0.000 0.411 370 E N 0.901 120.978 120.200 -0.206 0.000 2.208 370 E HA -0.214 4.137 4.350 0.000 0.000 0.202 370 E C 2.375 178.654 176.600 -0.534 0.000 1.014 370 E CA 1.016 57.282 56.400 -0.223 0.000 0.819 370 E CB -0.281 29.418 29.700 -0.001 0.000 0.735 370 E HN 0.542 nan 8.360 nan 0.000 0.469 371 A N 0.904 123.360 122.820 -0.607 0.000 1.873 371 A HA -0.127 4.193 4.320 0.000 0.000 0.215 371 A C 2.537 179.717 177.584 -0.675 0.000 1.186 371 A CA 1.170 52.730 52.037 -0.793 0.000 0.616 371 A CB -0.623 18.002 19.000 -0.625 0.000 0.823 371 A HN 0.124 nan 8.150 nan 0.000 0.442 372 V N 0.123 119.616 119.914 -0.701 0.000 2.255 372 V HA -0.361 3.759 4.120 0.000 0.000 0.247 372 V C 2.666 178.499 176.094 -0.434 0.000 1.051 372 V CA 2.390 64.200 62.300 -0.818 0.000 1.018 372 V CB -1.063 30.166 31.823 -0.988 0.000 0.641 372 V HN 0.653 nan 8.190 nan 0.000 0.445 373 Q N -0.407 119.171 119.800 -0.370 0.000 2.152 373 Q HA -0.300 4.040 4.340 0.000 0.000 0.206 373 Q C 2.291 178.167 176.000 -0.206 0.000 0.985 373 Q CA 1.963 57.633 55.803 -0.221 0.000 0.863 373 Q CB -0.219 28.415 28.738 -0.173 0.000 0.904 373 Q HN 0.438 nan 8.270 nan 0.000 0.422 374 K N 0.665 120.871 120.400 -0.323 0.000 2.228 374 K HA 0.007 4.327 4.320 0.000 0.000 0.202 374 K C 1.555 178.015 176.600 -0.233 0.000 1.051 374 K CA 0.663 56.778 56.287 -0.287 0.000 0.960 374 K CB 0.111 32.344 32.500 -0.447 0.000 0.743 374 K HN 0.156 nan 8.250 nan 0.000 0.458 375 I N -0.221 120.200 120.570 -0.249 0.000 2.333 375 I HA -0.218 3.952 4.170 0.000 0.000 0.246 375 I C 1.765 177.842 176.117 -0.067 0.000 1.106 375 I CA 1.037 62.212 61.300 -0.209 0.000 1.411 375 I CB -0.427 37.493 38.000 -0.132 0.000 1.082 375 I HN 0.132 nan 8.210 nan 0.000 0.420 376 T N 0.471 115.040 114.554 0.026 0.000 2.580 376 T HA -0.230 4.120 4.350 0.000 0.000 0.265 376 T C 1.891 176.568 174.700 -0.038 0.000 1.063 376 T CA 2.441 64.539 62.100 -0.002 0.000 1.170 376 T CB -0.532 68.354 68.868 0.030 0.000 0.863 376 T HN 0.331 nan 8.240 nan 0.000 0.418 377 T N 1.376 115.901 114.554 -0.048 0.000 2.778 377 T HA -0.146 4.204 4.350 0.000 0.000 0.269 377 T C 1.883 176.536 174.700 -0.079 0.000 1.050 377 T CA 1.493 63.562 62.100 -0.053 0.000 1.137 377 T CB -0.258 68.581 68.868 -0.050 0.000 0.860 377 T HN 0.527 nan 8.240 nan 0.000 0.468 378 E N 0.348 120.489 120.200 -0.098 0.000 2.112 378 E HA -0.075 4.275 4.350 0.000 0.000 0.190 378 E C 2.277 178.755 176.600 -0.203 0.000 0.979 378 E CA 0.839 57.155 56.400 -0.139 0.000 0.814 378 E CB 0.042 29.670 29.700 -0.121 0.000 0.762 378 E HN 0.375 nan 8.360 nan 0.000 0.460 379 S N 0.850 116.503 115.700 -0.079 0.000 2.356 379 S HA -0.106 4.364 4.470 0.000 0.000 0.223 379 S C 1.949 176.536 174.600 -0.022 0.000 1.032 379 S CA 0.879 59.128 58.200 0.081 0.000 1.005 379 S CB -0.177 63.141 63.200 0.197 0.000 0.867 379 S HN 0.306 nan 8.310 nan 0.000 0.449 380 I N 1.410 121.960 120.570 -0.033 0.000 2.454 380 I HA -0.106 4.064 4.170 0.000 0.000 0.254 380 I C 1.590 177.654 176.117 -0.089 0.000 1.156 380 I CA 0.874 62.157 61.300 -0.029 0.000 1.433 380 I CB -0.174 37.816 38.000 -0.017 0.000 1.082 380 I HN 0.160 nan 8.210 nan 0.000 0.432 381 V N 0.422 120.242 119.914 -0.156 0.000 3.406 381 V HA -0.045 4.075 4.120 0.000 0.000 0.263 381 V C 1.788 177.702 176.094 -0.299 0.000 1.172 381 V CA 1.084 63.279 62.300 -0.176 0.000 1.140 381 V CB 0.004 31.737 31.823 -0.150 0.000 0.784 381 V HN 0.343 nan 8.190 nan 0.000 0.467 382 I N -2.203 118.049 120.570 -0.530 0.000 3.718 382 I HA 0.076 4.246 4.170 0.000 0.000 0.297 382 I C 1.496 177.073 176.117 -0.900 0.000 1.220 382 I CA 0.574 61.321 61.300 -0.923 0.000 1.381 382 I CB 0.309 37.236 38.000 -1.788 0.000 1.238 382 I HN 0.324 nan 8.210 nan 0.000 0.448 383 W N 0.984 122.221 121.300 -0.104 0.000 2.702 383 W HA 0.421 5.081 4.660 0.000 0.000 0.369 383 W C 1.350 177.882 176.519 0.021 0.000 0.987 383 W CA 0.236 57.548 57.345 -0.054 0.000 1.702 383 W CB -0.197 29.091 29.460 -0.288 0.000 1.138 383 W HN 0.279 nan 8.180 nan 0.000 0.552 384 G N 2.638 111.495 108.800 0.096 0.000 2.200 384 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 384 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 384 G C 0.295 175.254 174.900 0.097 0.000 0.993 384 G CA 1.366 46.514 45.100 0.080 0.000 0.701 384 G HN 0.396 nan 8.290 nan 0.000 0.524 385 K N -1.322 119.157 120.400 0.130 0.000 2.508 385 K HA 0.682 5.002 4.320 0.000 0.000 0.260 385 K C -0.793 175.830 176.600 0.038 0.000 0.949 385 K CA -0.912 55.423 56.287 0.081 0.000 0.834 385 K CB 1.394 33.946 32.500 0.086 0.000 1.365 385 K HN -0.049 nan 8.250 nan 0.000 0.437 386 T N 3.588 118.134 114.554 -0.014 0.000 2.832 386 T HA 0.298 4.648 4.350 0.000 0.000 0.296 386 T C -2.352 172.236 174.700 -0.186 0.000 0.968 386 T CA -0.984 61.066 62.100 -0.084 0.000 1.107 386 T CB 0.757 69.594 68.868 -0.052 0.000 0.916 386 T HN 0.452 nan 8.240 nan 0.000 0.517 387 P HA 0.352 nan 4.420 nan 0.000 0.286 387 P C -0.402 176.550 177.300 -0.580 0.000 1.261 387 P CA -0.814 61.995 63.100 -0.486 0.000 0.821 387 P CB 0.705 32.038 31.700 -0.611 0.000 1.013 388 K N 2.014 122.176 120.400 -0.398 0.000 2.401 388 K HA 0.217 4.537 4.320 0.000 0.000 0.278 388 K C -0.483 175.944 176.600 -0.289 0.000 1.018 388 K CA 0.174 56.308 56.287 -0.255 0.000 0.981 388 K CB 0.025 32.422 32.500 -0.171 0.000 0.933 388 K HN 0.427 nan 8.250 nan 0.000 0.477 389 F N 2.539 122.464 119.950 -0.042 0.000 2.420 389 F HA 0.259 4.786 4.527 0.000 0.000 0.342 389 F C 0.524 176.364 175.800 0.067 0.000 1.113 389 F CA -0.786 57.200 58.000 -0.024 0.000 1.059 389 F CB 1.425 40.372 39.000 -0.089 0.000 1.128 389 F HN 0.172 nan 8.300 nan 0.000 0.475 390 K N 5.715 126.315 120.400 0.333 0.000 2.389 390 K HA 0.477 4.797 4.320 0.000 0.000 0.261 390 K C -1.151 175.539 176.600 0.150 0.000 1.014 390 K CA -0.364 56.060 56.287 0.229 0.000 0.920 390 K CB 1.221 33.826 32.500 0.176 0.000 1.149 390 K HN 0.523 nan 8.250 nan 0.000 0.444 391 L N 5.461 126.777 121.223 0.155 0.000 2.305 391 L HA 0.377 4.717 4.340 0.000 0.000 0.284 391 L C -2.021 174.920 176.870 0.118 0.000 1.013 391 L CA -2.198 52.642 54.840 0.001 0.000 0.819 391 L CB 1.606 43.457 42.059 -0.346 0.000 1.227 391 L HN 0.369 nan 8.230 nan 0.000 0.417 392 P HA 0.190 nan 4.420 nan 0.000 0.256 392 P C -0.625 176.821 177.300 0.243 0.000 1.688 392 P CA 0.307 63.474 63.100 0.112 0.000 1.162 392 P CB 0.241 31.991 31.700 0.083 0.000 1.870 393 I N 0.338 121.212 120.570 0.506 0.000 2.758 393 I HA 0.118 4.288 4.170 0.000 0.000 0.283 393 I C -1.138 175.175 176.117 0.326 0.000 1.566 393 I CA -0.666 60.854 61.300 0.366 0.000 1.084 393 I CB 1.710 39.782 38.000 0.121 0.000 1.469 393 I HN -0.048 nan 8.210 nan 0.000 0.422 394 Q N 5.282 125.074 119.800 -0.014 0.000 2.326 394 Q HA -0.030 4.311 4.340 0.000 0.000 0.314 394 Q C 0.697 176.682 176.000 -0.025 0.000 1.091 394 Q CA 0.295 55.851 55.803 -0.412 0.000 0.974 394 Q CB 0.818 29.394 28.738 -0.271 0.000 1.220 394 Q HN 0.506 nan 8.270 nan 0.000 0.398 395 K N 1.997 122.354 120.400 -0.071 0.000 2.044 395 K HA -0.219 4.101 4.320 0.000 0.000 0.210 395 K C 1.024 177.752 176.600 0.213 0.000 1.049 395 K CA 1.815 58.187 56.287 0.141 0.000 0.927 395 K CB 0.105 32.567 32.500 -0.065 0.000 0.713 395 K HN 0.537 nan 8.250 nan 0.000 0.443 396 E N -0.860 119.386 120.200 0.077 0.000 2.516 396 E HA -0.051 4.299 4.350 0.000 0.000 0.199 396 E C 1.387 178.040 176.600 0.088 0.000 1.069 396 E CA 0.845 57.291 56.400 0.077 0.000 0.876 396 E CB 0.115 29.823 29.700 0.013 0.000 0.843 396 E HN 0.252 nan 8.360 nan 0.000 0.530 397 T N -0.101 114.527 114.554 0.123 0.000 2.770 397 T HA -0.127 4.223 4.350 0.000 0.000 0.258 397 T C 1.262 176.078 174.700 0.193 0.000 1.039 397 T CA 0.705 62.863 62.100 0.097 0.000 1.143 397 T CB -0.308 68.603 68.868 0.070 0.000 0.866 397 T HN 0.451 nan 8.240 nan 0.000 0.428 398 W N 2.343 123.760 121.300 0.196 0.000 2.338 398 W HA -0.124 4.536 4.660 0.000 0.000 0.304 398 W C 2.065 178.832 176.519 0.413 0.000 1.212 398 W CA 1.229 58.767 57.345 0.321 0.000 1.264 398 W CB -0.198 29.492 29.460 0.383 0.000 1.142 398 W HN 0.283 nan 8.180 nan 0.000 0.512 399 E N -0.175 120.230 120.200 0.342 0.000 2.070 399 E HA -0.237 4.113 4.350 0.000 0.000 0.197 399 E C 2.012 178.482 176.600 -0.215 0.000 1.004 399 E CA 2.849 59.327 56.400 0.129 0.000 0.805 399 E CB -0.460 29.326 29.700 0.144 0.000 0.744 399 E HN 0.342 nan 8.360 nan 0.000 0.451 400 T N -2.155 112.344 114.554 -0.091 0.000 3.113 400 T HA -0.081 4.269 4.350 0.000 0.000 0.263 400 T C 1.508 176.168 174.700 -0.067 0.000 1.143 400 T CA 0.251 62.278 62.100 -0.122 0.000 1.090 400 T CB -0.402 68.434 68.868 -0.053 0.000 0.922 400 T HN 0.380 nan 8.240 nan 0.000 0.521 401 W N 1.034 122.130 121.300 -0.341 0.000 2.574 401 W HA 0.113 4.774 4.660 0.000 0.000 0.282 401 W C 1.813 178.125 176.519 -0.345 0.000 1.197 401 W CA -0.133 56.990 57.345 -0.370 0.000 1.376 401 W CB 0.016 29.214 29.460 -0.436 0.000 1.091 401 W HN 0.455 nan 8.180 nan 0.000 0.569 402 W N 1.404 122.319 121.300 -0.642 0.000 2.770 402 W HA 0.085 4.745 4.660 0.000 0.000 0.256 402 W C 0.986 177.299 176.519 -0.343 0.000 1.291 402 W CA 1.033 58.002 57.345 -0.627 0.000 1.396 402 W CB -1.141 27.975 29.460 -0.575 0.000 1.114 402 W HN -0.306 nan 8.180 nan 0.000 0.637 403 T N 1.606 115.624 114.554 -0.893 0.000 2.951 403 T HA -0.088 4.262 4.350 0.000 0.000 0.268 403 T C 2.204 176.670 174.700 -0.390 0.000 1.073 403 T CA 2.468 64.068 62.100 -0.835 0.000 1.134 403 T CB -0.124 68.320 68.868 -0.707 0.000 0.884 403 T HN 0.512 nan 8.240 nan 0.000 0.479 404 E N 0.428 120.442 120.200 -0.310 0.000 2.094 404 E HA 0.153 4.503 4.350 0.000 0.000 0.193 404 E C 0.741 177.232 176.600 -0.182 0.000 0.950 404 E CA -0.222 56.075 56.400 -0.172 0.000 0.842 404 E CB -0.723 28.924 29.700 -0.088 0.000 0.816 404 E HN 0.419 nan 8.360 nan 0.000 0.465 405 Y N 1.685 121.563 120.300 -0.704 0.000 2.881 405 Y HA 0.052 4.602 4.550 0.000 0.000 0.335 405 Y C 1.176 176.721 175.900 -0.590 0.000 1.263 405 Y CA -0.322 57.148 58.100 -1.051 0.000 1.572 405 Y CB -0.267 37.181 38.460 -1.687 0.000 1.237 405 Y HN 0.520 nan 8.280 nan 0.000 0.568 406 W N 2.234 123.430 121.300 -0.174 0.000 2.525 406 W HA 0.048 4.708 4.660 0.000 0.000 0.259 406 W C 0.134 176.389 176.519 -0.439 0.000 1.253 406 W CA 0.006 57.199 57.345 -0.253 0.000 1.262 406 W CB -0.464 28.909 29.460 -0.145 0.000 1.122 406 W HN 0.382 nan 8.180 nan 0.000 0.607 407 Q N 1.061 120.168 119.800 -1.155 0.000 2.241 407 Q HA 0.501 4.841 4.340 0.000 0.000 0.254 407 Q C -0.161 175.466 176.000 -0.622 0.000 0.917 407 Q CA -0.515 54.779 55.803 -0.849 0.000 0.919 407 Q CB 1.713 29.788 28.738 -1.106 0.000 1.237 407 Q HN 0.126 nan 8.270 nan 0.000 0.434 408 A N 2.262 124.908 122.820 -0.291 0.000 2.440 408 A HA 0.484 4.804 4.320 0.000 0.000 0.251 408 A C 0.048 177.568 177.584 -0.106 0.000 1.089 408 A CA 0.088 52.031 52.037 -0.157 0.000 0.779 408 A CB 0.195 19.137 19.000 -0.096 0.000 1.022 408 A HN 0.748 nan 8.150 nan 0.000 0.492 409 T N -1.317 113.229 114.554 -0.012 0.000 2.816 409 T HA 0.663 5.013 4.350 0.000 0.000 0.299 409 T C -1.173 173.730 174.700 0.339 0.000 1.230 409 T CA -0.580 61.615 62.100 0.159 0.000 1.007 409 T CB 1.230 70.250 68.868 0.255 0.000 1.289 409 T HN 1.288 nan 8.240 nan 0.000 0.508 410 W N 0.740 122.124 121.300 0.139 0.000 3.571 410 W HA 0.700 5.360 4.660 0.000 0.000 0.294 410 W C -2.629 173.866 176.519 -0.040 0.000 1.257 410 W CA -1.327 56.069 57.345 0.085 0.000 1.206 410 W CB 1.143 30.588 29.460 -0.025 0.000 1.325 410 W HN 0.862 nan 8.180 nan 0.000 0.546 411 I N 7.485 127.462 120.570 -0.989 0.000 2.466 411 I HA 0.349 4.519 4.170 0.000 0.000 0.289 411 I C -1.592 173.659 176.117 -1.443 0.000 1.026 411 I CA -2.137 58.486 61.300 -1.129 0.000 1.078 411 I CB 2.051 39.290 38.000 -1.268 0.000 1.249 411 I HN 0.123 nan 8.210 nan 0.000 0.429 412 P HA 0.089 nan 4.420 nan 0.000 0.288 412 P C -0.091 177.125 177.300 -0.140 0.000 1.291 412 P CA -0.202 62.377 63.100 -0.868 0.000 0.766 412 P CB 0.245 31.688 31.700 -0.428 0.000 1.242 413 E N 0.166 120.373 120.200 0.012 0.000 2.558 413 E HA 0.083 4.433 4.350 0.000 0.000 0.255 413 E C -0.172 176.555 176.600 0.213 0.000 0.968 413 E CA 0.011 56.451 56.400 0.067 0.000 0.939 413 E CB -0.570 29.145 29.700 0.025 0.000 0.921 413 E HN 0.524 nan 8.360 nan 0.000 0.477 414 W N 1.063 122.333 121.300 -0.050 0.000 3.372 414 W HA 0.659 5.319 4.660 0.000 0.000 0.315 414 W C -0.809 175.720 176.519 0.017 0.000 1.223 414 W CA -0.841 56.497 57.345 -0.012 0.000 1.202 414 W CB 0.755 30.165 29.460 -0.083 0.000 1.367 414 W HN 0.647 nan 8.180 nan 0.000 0.531 415 E N 2.217 122.585 120.200 0.279 0.000 2.221 415 E HA 0.416 4.766 4.350 0.000 0.000 0.268 415 E C -1.599 175.219 176.600 0.363 0.000 0.933 415 E CA -0.944 55.565 56.400 0.182 0.000 0.809 415 E CB 2.316 32.080 29.700 0.107 0.000 1.190 415 E HN 0.287 nan 8.360 nan 0.000 0.406 416 F N 3.805 123.844 119.950 0.147 0.000 2.472 416 F HA 0.202 4.730 4.527 0.000 0.000 0.364 416 F C -0.502 175.375 175.800 0.127 0.000 1.090 416 F CA -0.337 57.770 58.000 0.178 0.000 1.188 416 F CB 0.948 40.027 39.000 0.131 0.000 1.105 416 F HN 0.114 nan 8.300 nan 0.000 0.536 417 V N 8.104 127.720 119.914 -0.495 0.000 2.311 417 V HA 0.299 4.419 4.120 0.000 0.000 0.275 417 V C -0.387 175.210 176.094 -0.828 0.000 1.022 417 V CA -0.683 61.338 62.300 -0.466 0.000 0.830 417 V CB 0.572 32.301 31.823 -0.157 0.000 1.012 417 V HN 0.729 nan 8.190 nan 0.000 0.452 418 N N 4.951 123.229 118.700 -0.704 0.000 2.421 418 N HA 0.307 5.047 4.740 0.000 0.000 0.260 418 N C -0.483 174.905 175.510 -0.204 0.000 1.173 418 N CA 0.318 53.086 53.050 -0.471 0.000 0.960 418 N CB 0.323 38.701 38.487 -0.180 0.000 1.273 418 N HN 0.804 nan 8.380 nan 0.000 0.497 419 T N 3.139 117.600 114.554 -0.155 0.000 2.923 419 T HA 0.334 4.684 4.350 0.000 0.000 0.311 419 T C -1.704 172.989 174.700 -0.011 0.000 1.183 419 T CA -0.896 61.168 62.100 -0.060 0.000 1.020 419 T CB 2.232 71.069 68.868 -0.053 0.000 1.165 419 T HN 0.184 nan 8.240 nan 0.000 0.482 420 P HA -0.150 nan 4.420 nan 0.000 0.236 420 P C -1.794 175.527 177.300 0.035 0.000 0.829 420 P CA 1.351 64.465 63.100 0.023 0.000 1.112 420 P CB -1.888 29.822 31.700 0.016 0.000 0.704 421 P HA -0.002 nan 4.420 nan 0.000 0.219 421 P C 0.167 177.496 177.300 0.047 0.000 1.501 421 P CA 0.465 63.583 63.100 0.029 0.000 1.124 421 P CB -0.929 30.766 31.700 -0.008 0.000 1.848 422 L N 2.157 123.417 121.223 0.062 0.000 2.499 422 L HA 0.060 4.400 4.340 0.000 0.000 0.273 422 L C 1.305 178.193 176.870 0.031 0.000 1.195 422 L CA -0.310 54.578 54.840 0.080 0.000 0.882 422 L CB 0.859 42.980 42.059 0.102 0.000 1.133 422 L HN 0.118 nan 8.230 nan 0.000 0.483 423 V N 1.302 121.251 119.914 0.058 0.000 2.649 423 V HA 0.867 4.987 4.120 0.000 0.000 0.292 423 V C 0.026 176.042 176.094 -0.129 0.000 1.055 423 V CA -0.063 62.239 62.300 0.002 0.000 1.023 423 V CB 1.072 32.991 31.823 0.160 0.000 0.992 423 V HN 0.931 nan 8.190 nan 0.000 0.480 424 K N 3.946 124.134 120.400 -0.354 0.000 2.680 424 K HA 0.731 5.051 4.320 0.000 0.000 0.295 424 K C -1.374 174.792 176.600 -0.722 0.000 1.052 424 K CA -0.385 55.640 56.287 -0.437 0.000 0.863 424 K CB 0.827 33.099 32.500 -0.380 0.000 1.549 424 K HN 0.898 nan 8.250 nan 0.000 0.391 425 L N 1.376 122.250 121.223 -0.581 0.000 2.289 425 L HA 0.426 4.766 4.340 0.000 0.000 0.285 425 L C 0.507 177.089 176.870 -0.480 0.000 1.049 425 L CA -0.486 54.007 54.840 -0.578 0.000 0.804 425 L CB 1.258 43.085 42.059 -0.385 0.000 1.195 425 L HN 0.954 nan 8.230 nan 0.000 0.428 426 W N 2.117 123.387 121.300 -0.050 0.000 2.576 426 W HA 0.013 4.673 4.660 0.000 0.000 0.270 426 W C -0.012 176.637 176.519 0.217 0.000 1.255 426 W CA -0.345 57.058 57.345 0.097 0.000 1.314 426 W CB 0.017 29.591 29.460 0.190 0.000 1.101 426 W HN 0.438 nan 8.180 nan 0.000 0.595 427 Y N -0.029 120.368 120.300 0.161 0.000 2.298 427 Y HA 0.343 4.893 4.550 0.000 0.000 0.322 427 Y C -0.664 175.278 175.900 0.070 0.000 1.138 427 Y CA -2.114 56.052 58.100 0.111 0.000 1.127 427 Y CB -0.091 38.441 38.460 0.121 0.000 1.178 427 Y HN 0.023 nan 8.280 nan 0.000 0.428 428 Q N 5.096 124.989 119.800 0.156 0.000 2.344 428 Q HA 0.417 4.757 4.340 0.000 0.000 0.253 428 Q C -0.956 175.136 176.000 0.153 0.000 1.050 428 Q CA -0.449 55.409 55.803 0.092 0.000 0.912 428 Q CB 1.004 29.776 28.738 0.058 0.000 1.258 428 Q HN 0.798 nan 8.270 nan 0.000 0.443 429 L N 3.106 124.423 121.223 0.157 0.000 2.418 429 L HA 0.116 4.456 4.340 0.000 0.000 0.274 429 L C 0.721 177.672 176.870 0.135 0.000 1.135 429 L CA -0.412 54.529 54.840 0.170 0.000 0.870 429 L CB 0.071 42.227 42.059 0.162 0.000 1.154 429 L HN 0.573 nan 8.230 nan 0.000 0.462 430 E N 3.297 123.595 120.200 0.162 0.000 2.459 430 E HA -0.048 4.302 4.350 0.000 0.000 0.264 430 E C 0.461 177.187 176.600 0.210 0.000 1.055 430 E CA 0.209 56.719 56.400 0.183 0.000 0.957 430 E CB 1.064 30.899 29.700 0.224 0.000 0.952 430 E HN 0.490 nan 8.360 nan 0.000 0.448 431 K N 0.876 121.386 120.400 0.184 0.000 2.078 431 K HA 0.008 4.328 4.320 0.000 0.000 0.203 431 K C 0.372 177.153 176.600 0.301 0.000 1.043 431 K CA 0.645 57.039 56.287 0.179 0.000 0.960 431 K CB 0.288 32.851 32.500 0.106 0.000 0.761 431 K HN 0.358 nan 8.250 nan 0.000 0.448 432 E N 1.088 121.428 120.200 0.234 0.000 2.212 432 E HA 0.253 4.603 4.350 0.000 0.000 0.270 432 E C -2.487 174.051 176.600 -0.103 0.000 0.956 432 E CA -2.586 53.906 56.400 0.154 0.000 0.825 432 E CB 1.009 30.738 29.700 0.049 0.000 1.167 432 E HN 0.040 nan 8.360 nan 0.000 0.400 433 P HA 0.079 nan 4.420 nan 0.000 0.267 433 P C -0.303 176.767 177.300 -0.384 0.000 1.200 433 P CA -0.124 62.345 63.100 -1.052 0.000 0.772 433 P CB 0.478 31.663 31.700 -0.859 0.000 0.855 434 I N 1.798 122.208 120.570 -0.265 0.000 2.472 434 I HA 0.097 4.268 4.170 0.000 0.000 0.290 434 I C 0.419 176.488 176.117 -0.081 0.000 1.016 434 I CA -0.643 60.596 61.300 -0.101 0.000 1.348 434 I CB 0.675 38.659 38.000 -0.027 0.000 1.417 434 I HN 0.081 nan 8.210 nan 0.000 0.521 435 V N 5.279 125.165 119.914 -0.047 0.000 2.488 435 V HA 0.595 4.715 4.120 0.000 0.000 0.277 435 V C 1.137 177.223 176.094 -0.013 0.000 1.046 435 V CA 0.528 62.809 62.300 -0.031 0.000 0.986 435 V CB -0.108 31.703 31.823 -0.021 0.000 0.989 435 V HN 1.133 nan 8.190 nan 0.000 0.475 436 G N 3.555 112.351 108.800 -0.008 0.000 2.490 436 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 436 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 436 G C 0.651 175.560 174.900 0.015 0.000 1.151 436 G CA 0.139 45.241 45.100 0.003 0.000 0.684 436 G HN 1.625 nan 8.290 nan 0.000 0.518 437 A N 0.957 123.792 122.820 0.024 0.000 2.586 437 A HA 0.428 4.749 4.320 0.000 0.000 0.231 437 A C 0.537 178.166 177.584 0.074 0.000 1.055 437 A CA 1.226 53.295 52.037 0.055 0.000 0.756 437 A CB 0.026 19.064 19.000 0.063 0.000 0.988 437 A HN 0.756 nan 8.150 nan 0.000 0.509 438 E N 0.280 120.548 120.200 0.114 0.000 2.384 438 E HA 0.156 4.506 4.350 0.000 0.000 0.266 438 E C -0.384 176.317 176.600 0.169 0.000 1.012 438 E CA 0.146 56.594 56.400 0.081 0.000 0.901 438 E CB 0.374 30.097 29.700 0.038 0.000 0.967 438 E HN 0.573 nan 8.360 nan 0.000 0.435 439 T N 5.647 120.244 114.554 0.072 0.000 3.579 439 T HA 0.171 4.521 4.350 0.000 0.000 0.328 439 T C -0.509 174.359 174.700 0.280 0.000 1.481 439 T CA -0.357 61.873 62.100 0.217 0.000 1.144 439 T CB -0.620 68.403 68.868 0.258 0.000 1.205 439 T HN 0.238 nan 8.240 nan 0.000 0.812 440 F N 2.329 122.356 119.950 0.128 0.000 2.516 440 F HA 0.146 4.674 4.527 0.000 0.000 0.351 440 F C 0.567 176.511 175.800 0.240 0.000 1.208 440 F CA -1.201 56.872 58.000 0.123 0.000 1.073 440 F CB -0.510 38.425 39.000 -0.108 0.000 1.203 440 F HN 0.458 nan 8.300 nan 0.000 0.602 441 Y N 2.614 123.026 120.300 0.188 0.000 2.734 441 Y HA 0.182 4.732 4.550 0.000 0.000 0.353 441 Y C 0.739 176.744 175.900 0.175 0.000 1.244 441 Y CA -0.732 57.454 58.100 0.144 0.000 1.950 441 Y CB -1.025 37.484 38.460 0.080 0.000 2.028 441 Y HN 0.192 nan 8.280 nan 0.000 0.421 442 V N 1.855 121.937 119.914 0.279 0.000 3.432 442 V HA 0.030 4.150 4.120 0.000 0.000 0.304 442 V C 0.505 176.684 176.094 0.143 0.000 1.107 442 V CA 0.310 62.755 62.300 0.243 0.000 1.153 442 V CB 1.065 33.011 31.823 0.205 0.000 1.072 442 V HN 0.561 nan 8.190 nan 0.000 0.485 443 D N -1.560 118.914 120.400 0.124 0.000 2.809 443 D HA 0.563 5.203 4.640 0.000 0.000 0.336 443 D C -0.545 175.794 176.300 0.066 0.000 1.367 443 D CA 0.584 54.629 54.000 0.075 0.000 0.815 443 D CB 1.849 42.690 40.800 0.067 0.000 1.381 443 D HN 0.965 nan 8.370 nan 0.000 0.471 444 G N -1.092 107.734 108.800 0.043 0.000 2.313 444 G HA2 0.754 4.714 3.960 0.000 0.000 0.296 444 G HA3 0.754 4.714 3.960 0.000 0.000 0.296 444 G C -1.583 173.329 174.900 0.020 0.000 1.356 444 G CA 0.568 45.687 45.100 0.030 0.000 0.833 444 G HN 1.083 nan 8.290 nan 0.000 0.552 445 A N -1.690 121.137 122.820 0.012 0.000 2.775 445 A HA 1.212 5.532 4.320 0.000 0.000 0.305 445 A C -0.240 177.347 177.584 0.005 0.000 1.082 445 A CA 1.002 53.045 52.037 0.010 0.000 0.591 445 A CB 0.344 19.358 19.000 0.023 0.000 1.472 445 A HN 2.843 nan 8.150 nan 0.000 0.636 446 A N -1.078 121.747 122.820 0.008 0.000 2.775 446 A HA 0.734 5.055 4.320 0.000 0.000 0.305 446 A C -1.773 175.817 177.584 0.010 0.000 1.082 446 A CA 0.301 52.342 52.037 0.007 0.000 0.591 446 A CB 0.383 19.384 19.000 0.002 0.000 1.472 446 A HN 2.086 nan 8.150 nan 0.000 0.636 447 N N -1.550 117.155 118.700 0.010 0.000 2.519 447 N HA 0.529 5.269 4.740 0.000 0.000 0.291 447 N C 0.614 176.131 175.510 0.012 0.000 1.107 447 N CA 0.522 53.579 53.050 0.012 0.000 0.904 447 N CB 1.844 40.336 38.487 0.010 0.000 1.500 447 N HN 1.021 nan 8.380 nan 0.000 0.510 448 R N 2.463 122.972 120.500 0.015 0.000 2.105 448 R HA -0.112 4.228 4.340 0.000 0.000 0.239 448 R C 1.376 177.685 176.300 0.014 0.000 1.135 448 R CA 2.296 58.405 56.100 0.016 0.000 0.967 448 R CB -1.238 29.073 30.300 0.019 0.000 0.861 448 R HN 0.847 nan 8.270 nan 0.000 0.442 449 E N -0.083 120.125 120.200 0.013 0.000 2.152 449 E HA -0.093 4.257 4.350 0.000 0.000 0.192 449 E C 2.131 178.737 176.600 0.010 0.000 0.983 449 E CA 1.677 58.084 56.400 0.012 0.000 0.818 449 E CB 0.151 29.857 29.700 0.011 0.000 0.758 449 E HN 0.792 nan 8.360 nan 0.000 0.467 450 T N -3.049 111.511 114.554 0.009 0.000 3.023 450 T HA 0.229 4.579 4.350 0.000 0.000 0.249 450 T C 1.414 176.119 174.700 0.009 0.000 1.050 450 T CA 0.713 62.818 62.100 0.008 0.000 1.088 450 T CB 0.330 69.202 68.868 0.007 0.000 0.946 450 T HN 0.186 nan 8.240 nan 0.000 0.480 451 K N -0.044 120.362 120.400 0.010 0.000 3.512 451 K HA -0.073 4.247 4.320 0.000 0.000 0.309 451 K C 0.068 176.673 176.600 0.009 0.000 1.350 451 K CA 1.301 57.594 56.287 0.010 0.000 0.960 451 K CB -2.715 29.791 32.500 0.011 0.000 1.290 451 K HN 0.589 nan 8.250 nan 0.000 0.454 452 L N -0.681 120.547 121.223 0.008 0.000 2.346 452 L HA 0.860 5.200 4.340 0.000 0.000 0.276 452 L C 0.844 177.718 176.870 0.006 0.000 1.006 452 L CA 0.044 54.888 54.840 0.007 0.000 0.817 452 L CB 2.393 44.456 42.059 0.006 0.000 1.272 452 L HN 0.665 nan 8.230 nan 0.000 0.421 453 G N 1.658 110.462 108.800 0.006 0.000 2.523 453 G HA2 0.426 4.386 3.960 0.000 0.000 0.291 453 G HA3 0.426 4.386 3.960 0.000 0.000 0.291 453 G C -1.717 173.186 174.900 0.006 0.000 1.450 453 G CA -0.773 44.330 45.100 0.006 0.000 0.790 453 G HN 0.359 nan 8.290 nan 0.000 0.496 454 K N -0.755 119.647 120.400 0.005 0.000 2.155 454 K HA 0.798 5.118 4.320 0.000 0.000 0.237 454 K C -0.049 176.557 176.600 0.010 0.000 1.040 454 K CA 0.238 56.527 56.287 0.003 0.000 0.912 454 K CB 1.487 33.985 32.500 -0.004 0.000 1.137 454 K HN 1.205 nan 8.250 nan 0.000 0.498 455 A N 0.392 123.216 122.820 0.007 0.000 2.458 455 A HA 0.564 4.884 4.320 0.000 0.000 0.304 455 A C -0.812 176.781 177.584 0.014 0.000 1.026 455 A CA -0.111 51.940 52.037 0.024 0.000 1.021 455 A CB 0.534 19.558 19.000 0.039 0.000 1.479 455 A HN 0.701 nan 8.150 nan 0.000 0.385 456 G N 0.960 109.769 108.800 0.016 0.000 2.387 456 G HA2 0.626 4.586 3.960 0.000 0.000 0.294 456 G HA3 0.626 4.586 3.960 0.000 0.000 0.294 456 G C -0.686 174.201 174.900 -0.023 0.000 1.509 456 G CA 0.063 45.132 45.100 -0.052 0.000 0.806 456 G HN 1.633 nan 8.290 nan 0.000 0.546 457 Y N -1.245 119.131 120.300 0.127 0.000 2.488 457 Y HA 0.770 5.320 4.550 0.000 0.000 0.385 457 Y C 0.478 176.436 175.900 0.097 0.000 1.371 457 Y CA -1.079 57.117 58.100 0.158 0.000 1.712 457 Y CB 0.697 39.334 38.460 0.295 0.000 1.715 457 Y HN 0.518 nan 8.280 nan 0.000 0.607 458 V N 0.467 120.583 119.914 0.336 0.000 4.390 458 V HA 0.071 4.191 4.120 0.000 0.000 0.446 458 V C 0.044 176.188 176.094 0.084 0.000 1.402 458 V CA -0.130 62.250 62.300 0.133 0.000 2.190 458 V CB -0.119 31.743 31.823 0.065 0.000 0.650 458 V HN 1.172 nan 8.190 nan 0.000 0.509 459 T N 0.080 114.668 114.554 0.058 0.000 2.636 459 T HA -0.038 4.312 4.350 0.000 0.000 0.348 459 T C 1.575 176.167 174.700 -0.181 0.000 1.076 459 T CA 1.123 63.119 62.100 -0.174 0.000 1.064 459 T CB 0.460 68.997 68.868 -0.551 0.000 0.995 459 T HN 0.650 nan 8.240 nan 0.000 0.547 460 N N 0.789 119.372 118.700 -0.195 0.000 2.270 460 N HA -0.086 4.655 4.740 0.000 0.000 0.181 460 N C 1.395 176.824 175.510 -0.135 0.000 1.016 460 N CA 1.029 53.973 53.050 -0.176 0.000 0.870 460 N CB -0.396 38.022 38.487 -0.115 0.000 0.979 460 N HN 0.695 nan 8.380 nan 0.000 0.431 461 K N -0.000 120.318 120.400 -0.136 0.000 2.574 461 K HA 0.040 4.360 4.320 0.000 0.000 0.193 461 K C 0.698 177.248 176.600 -0.083 0.000 1.035 461 K CA 0.556 56.783 56.287 -0.101 0.000 0.982 461 K CB -0.192 32.244 32.500 -0.105 0.000 0.795 461 K HN 0.524 nan 8.250 nan 0.000 0.491 462 G N 1.689 110.435 108.800 -0.091 0.000 2.268 462 G HA2 -0.334 3.626 3.960 0.000 0.000 0.240 462 G HA3 -0.334 3.626 3.960 0.000 0.000 0.240 462 G C 0.335 175.205 174.900 -0.050 0.000 1.010 462 G CA 0.198 45.258 45.100 -0.068 0.000 0.618 462 G HN 0.398 nan 8.290 nan 0.000 0.516 463 R N 0.845 121.319 120.500 -0.044 0.000 2.890 463 R HA 0.362 4.703 4.340 0.000 0.000 0.271 463 R C 0.469 176.772 176.300 0.005 0.000 0.983 463 R CA 1.220 57.321 56.100 0.001 0.000 1.145 463 R CB 0.057 30.377 30.300 0.034 0.000 1.050 463 R HN 0.559 nan 8.270 nan 0.000 0.465 464 Q N -0.010 119.777 119.800 -0.021 0.000 2.814 464 Q HA 0.421 4.761 4.340 0.000 0.000 0.322 464 Q C -1.575 174.274 176.000 -0.252 0.000 0.861 464 Q CA -1.011 54.718 55.803 -0.124 0.000 0.773 464 Q CB 2.379 31.064 28.738 -0.088 0.000 1.423 464 Q HN 0.565 nan 8.270 nan 0.000 0.495 465 K N -0.676 119.532 120.400 -0.321 0.000 3.342 465 K HA 0.565 4.885 4.320 0.000 0.000 0.345 465 K C -2.140 174.304 176.600 -0.260 0.000 1.095 465 K CA -0.438 55.653 56.287 -0.326 0.000 0.829 465 K CB 1.258 33.418 32.500 -0.567 0.000 1.471 465 K HN 0.374 nan 8.250 nan 0.000 0.428 466 V N -0.120 119.689 119.914 -0.175 0.000 3.312 466 V HA 0.589 4.710 4.120 0.000 0.000 0.281 466 V C -1.577 174.475 176.094 -0.071 0.000 1.716 466 V CA -0.711 61.524 62.300 -0.107 0.000 1.040 466 V CB 2.135 33.913 31.823 -0.074 0.000 1.214 466 V HN 0.593 nan 8.190 nan 0.000 0.479 467 V N 1.326 121.216 119.914 -0.041 0.000 3.225 467 V HA 0.600 4.721 4.120 0.000 0.000 0.293 467 V C -2.913 173.173 176.094 -0.013 0.000 1.405 467 V CA -1.011 61.275 62.300 -0.024 0.000 1.038 467 V CB 3.134 34.949 31.823 -0.013 0.000 1.123 467 V HN 0.837 nan 8.190 nan 0.000 0.447 468 P HA 0.685 nan 4.420 nan 0.000 0.305 468 P C -1.799 175.503 177.300 0.004 0.000 1.378 468 P CA -0.532 62.566 63.100 -0.003 0.000 0.926 468 P CB 2.044 33.742 31.700 -0.004 0.000 1.051 469 L N 2.615 123.842 121.223 0.007 0.000 2.362 469 L HA 0.533 4.873 4.340 0.000 0.000 0.275 469 L C 0.706 177.583 176.870 0.011 0.000 0.998 469 L CA -0.439 54.409 54.840 0.012 0.000 0.820 469 L CB 2.232 44.301 42.059 0.017 0.000 1.270 469 L HN 0.392 nan 8.230 nan 0.000 0.415 470 T N -1.026 113.536 114.554 0.012 0.000 2.824 470 T HA 0.347 4.697 4.350 0.000 0.000 0.280 470 T C 0.338 175.046 174.700 0.013 0.000 0.995 470 T CA -0.650 61.457 62.100 0.011 0.000 1.009 470 T CB 1.268 70.142 68.868 0.010 0.000 0.955 470 T HN 0.600 nan 8.240 nan 0.000 0.452 471 N N 1.344 120.051 118.700 0.012 0.000 2.708 471 N HA -0.169 4.571 4.740 0.000 0.000 0.255 471 N C -0.447 175.072 175.510 0.015 0.000 1.046 471 N CA 1.314 54.372 53.050 0.013 0.000 0.715 471 N CB -1.244 37.251 38.487 0.014 0.000 0.895 471 N HN 1.241 nan 8.380 nan 0.000 0.545 472 T N -2.439 112.123 114.554 0.013 0.000 2.909 472 T HA 0.670 5.020 4.350 0.000 0.000 0.299 472 T C 0.347 175.050 174.700 0.005 0.000 1.073 472 T CA -0.331 61.776 62.100 0.011 0.000 0.999 472 T CB 1.682 70.556 68.868 0.010 0.000 1.098 472 T HN 0.252 nan 8.240 nan 0.000 0.477 473 T N 0.691 115.244 114.554 -0.001 0.000 2.899 473 T HA 0.239 4.589 4.350 0.000 0.000 0.295 473 T C 1.325 176.008 174.700 -0.027 0.000 1.033 473 T CA -0.744 61.352 62.100 -0.007 0.000 1.084 473 T CB 0.701 69.567 68.868 -0.003 0.000 0.979 473 T HN 0.694 nan 8.240 nan 0.000 0.532 474 N N 1.453 120.141 118.700 -0.021 0.000 2.405 474 N HA -0.197 4.543 4.740 0.000 0.000 0.189 474 N C 1.631 177.095 175.510 -0.076 0.000 1.021 474 N CA 1.509 54.542 53.050 -0.027 0.000 0.891 474 N CB -0.030 38.454 38.487 -0.006 0.000 0.955 474 N HN 0.816 nan 8.380 nan 0.000 0.443 475 Q N 0.087 119.806 119.800 -0.134 0.000 2.287 475 Q HA 0.009 4.349 4.340 0.000 0.000 0.201 475 Q C 1.800 177.604 176.000 -0.326 0.000 0.946 475 Q CA 0.455 56.067 55.803 -0.318 0.000 0.868 475 Q CB -0.623 27.791 28.738 -0.541 0.000 0.967 475 Q HN 0.238 nan 8.270 nan 0.000 0.516 476 K N 1.579 121.866 120.400 -0.189 0.000 2.280 476 K HA -0.111 4.209 4.320 0.000 0.000 0.202 476 K C 2.026 178.598 176.600 -0.046 0.000 1.047 476 K CA 1.650 57.880 56.287 -0.095 0.000 0.942 476 K CB 0.023 32.511 32.500 -0.019 0.000 0.739 476 K HN 0.427 nan 8.250 nan 0.000 0.457 477 T N -1.853 112.674 114.554 -0.046 0.000 2.942 477 T HA -0.015 4.335 4.350 0.000 0.000 0.265 477 T C 1.628 176.326 174.700 -0.004 0.000 1.062 477 T CA 0.541 62.637 62.100 -0.007 0.000 1.139 477 T CB 0.050 68.914 68.868 -0.006 0.000 0.883 477 T HN 0.098 nan 8.240 nan 0.000 0.468 478 E N 0.854 121.026 120.200 -0.047 0.000 2.152 478 E HA 0.096 4.446 4.350 0.000 0.000 0.192 478 E C 2.121 178.720 176.600 -0.002 0.000 0.983 478 E CA 0.530 56.911 56.400 -0.031 0.000 0.818 478 E CB -0.281 29.370 29.700 -0.081 0.000 0.758 478 E HN 0.516 nan 8.360 nan 0.000 0.467 479 L N 0.420 121.629 121.223 -0.023 0.000 2.072 479 L HA -0.195 4.145 4.340 0.000 0.000 0.205 479 L C 2.649 179.558 176.870 0.065 0.000 1.079 479 L CA 0.915 55.771 54.840 0.028 0.000 0.752 479 L CB -0.110 41.968 42.059 0.031 0.000 0.906 479 L HN 0.104 nan 8.230 nan 0.000 0.436 480 Q N 0.163 120.007 119.800 0.074 0.000 2.030 480 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 480 Q C 2.132 178.239 176.000 0.179 0.000 0.986 480 Q CA 2.391 58.280 55.803 0.144 0.000 0.843 480 Q CB -0.361 28.443 28.738 0.110 0.000 0.904 480 Q HN 0.470 nan 8.270 nan 0.000 0.420 481 A N 0.344 123.239 122.820 0.125 0.000 1.917 481 A HA -0.207 4.113 4.320 0.000 0.000 0.219 481 A C 2.116 179.798 177.584 0.163 0.000 1.182 481 A CA 1.815 53.938 52.037 0.144 0.000 0.633 481 A CB -0.944 18.125 19.000 0.115 0.000 0.819 481 A HN 0.541 nan 8.150 nan 0.000 0.448 482 I N -1.908 118.739 120.570 0.128 0.000 2.493 482 I HA -0.207 3.963 4.170 0.000 0.000 0.254 482 I C 2.446 178.641 176.117 0.130 0.000 1.160 482 I CA 1.134 62.491 61.300 0.096 0.000 1.445 482 I CB -0.485 37.556 38.000 0.068 0.000 1.086 482 I HN 0.477 nan 8.210 nan 0.000 0.433 483 Y N 2.302 122.603 120.300 0.001 0.000 2.114 483 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 483 Y C 2.262 178.148 175.900 -0.023 0.000 1.143 483 Y CA 1.378 59.469 58.100 -0.015 0.000 1.135 483 Y CB -0.728 37.736 38.460 0.006 0.000 0.980 483 Y HN 0.023 nan 8.280 nan 0.000 0.499 484 L N -0.076 121.208 121.223 0.102 0.000 1.933 484 L HA -0.278 4.062 4.340 0.000 0.000 0.220 484 L C 2.779 179.611 176.870 -0.063 0.000 1.078 484 L CA 1.657 56.517 54.840 0.034 0.000 0.773 484 L CB -1.443 40.767 42.059 0.252 0.000 0.890 484 L HN 0.196 nan 8.230 nan 0.000 0.434 485 A N -0.230 122.522 122.820 -0.114 0.000 2.067 485 A HA -0.236 4.084 4.320 0.000 0.000 0.224 485 A C 2.222 179.266 177.584 -0.900 0.000 1.172 485 A CA 1.987 53.574 52.037 -0.750 0.000 0.662 485 A CB -0.860 17.874 19.000 -0.442 0.000 0.814 485 A HN 0.444 nan 8.150 nan 0.000 0.468 486 L N -1.823 119.170 121.223 -0.383 0.000 2.102 486 L HA -0.158 4.182 4.340 0.000 0.000 0.202 486 L C 2.902 179.641 176.870 -0.218 0.000 1.076 486 L CA 1.301 55.981 54.840 -0.266 0.000 0.761 486 L CB -0.635 41.387 42.059 -0.062 0.000 0.921 486 L HN 0.437 nan 8.230 nan 0.000 0.444 487 Q N 0.208 119.910 119.800 -0.163 0.000 1.967 487 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 487 Q C 0.169 176.104 176.000 -0.108 0.000 0.985 487 Q CA 1.122 56.843 55.803 -0.138 0.000 0.839 487 Q CB -0.174 28.434 28.738 -0.216 0.000 0.906 487 Q HN 0.418 nan 8.270 nan 0.000 0.423 488 D N 1.098 121.446 120.400 -0.086 0.000 2.662 488 D HA 0.136 4.777 4.640 0.000 0.000 0.228 488 D C -0.689 175.618 176.300 0.012 0.000 1.093 488 D CA 0.390 54.411 54.000 0.034 0.000 1.075 488 D CB 0.195 41.122 40.800 0.212 0.000 1.122 488 D HN -0.074 nan 8.370 nan 0.000 0.475 489 S N -0.800 114.880 115.700 -0.033 0.000 2.558 489 S HA 0.536 5.006 4.470 0.000 0.000 0.277 489 S C 0.172 174.778 174.600 0.010 0.000 1.143 489 S CA -0.780 57.415 58.200 -0.010 0.000 0.865 489 S CB 1.337 64.271 63.200 -0.444 0.000 1.102 489 S HN 0.298 nan 8.310 nan 0.000 0.454 490 G N 1.467 110.312 108.800 0.074 0.000 2.683 490 G HA2 0.363 4.324 3.960 0.000 0.000 0.260 490 G HA3 0.363 4.324 3.960 0.000 0.000 0.260 490 G C 0.839 175.754 174.900 0.024 0.000 1.238 490 G CA -0.621 44.509 45.100 0.049 0.000 0.934 490 G HN 0.772 nan 8.290 nan 0.000 0.534 491 L N -0.331 120.907 121.223 0.025 0.000 2.642 491 L HA 0.057 4.397 4.340 0.000 0.000 0.236 491 L C 0.555 177.441 176.870 0.028 0.000 1.169 491 L CA 1.078 55.931 54.840 0.020 0.000 0.851 491 L CB -0.586 41.487 42.059 0.023 0.000 0.968 491 L HN 0.496 nan 8.230 nan 0.000 0.453 492 E N -0.763 119.460 120.200 0.038 0.000 2.321 492 E HA 0.523 4.873 4.350 0.000 0.000 0.278 492 E C -1.362 175.281 176.600 0.072 0.000 0.902 492 E CA -0.293 56.138 56.400 0.051 0.000 0.758 492 E CB 3.232 32.962 29.700 0.049 0.000 1.213 492 E HN -0.157 nan 8.360 nan 0.000 0.426 493 V N 1.952 121.914 119.914 0.080 0.000 3.178 493 V HA 0.474 4.594 4.120 0.000 0.000 0.302 493 V C -1.816 174.373 176.094 0.158 0.000 1.262 493 V CA -0.583 61.788 62.300 0.119 0.000 1.030 493 V CB 2.509 34.328 31.823 -0.006 0.000 1.074 493 V HN 0.666 nan 8.190 nan 0.000 0.438 494 N N 3.668 122.499 118.700 0.219 0.000 2.696 494 N HA 0.470 5.210 4.740 0.000 0.000 0.308 494 N C -0.544 175.126 175.510 0.266 0.000 1.915 494 N CA -0.320 52.882 53.050 0.254 0.000 0.906 494 N CB 0.031 38.614 38.487 0.160 0.000 1.284 494 N HN 0.614 nan 8.380 nan 0.000 0.488 495 I N -0.098 120.586 120.570 0.191 0.000 3.141 495 I HA -0.092 4.078 4.170 0.000 0.000 0.295 495 I C 0.518 176.680 176.117 0.076 0.000 1.252 495 I CA 0.439 61.816 61.300 0.128 0.000 1.406 495 I CB 0.189 38.212 38.000 0.038 0.000 1.333 495 I HN -0.089 nan 8.210 nan 0.000 0.594 496 V N 3.533 123.450 119.914 0.006 0.000 2.697 496 V HA 0.436 4.556 4.120 0.000 0.000 0.300 496 V C -0.293 175.750 176.094 -0.086 0.000 1.115 496 V CA -0.526 61.708 62.300 -0.111 0.000 0.912 496 V CB 1.981 33.561 31.823 -0.406 0.000 1.024 496 V HN 0.975 nan 8.190 nan 0.000 0.431 497 T N 1.347 115.864 114.554 -0.062 0.000 2.927 497 T HA 0.512 4.862 4.350 0.000 0.000 0.286 497 T C 0.208 174.809 174.700 -0.165 0.000 1.040 497 T CA -0.350 61.724 62.100 -0.044 0.000 1.010 497 T CB 1.981 70.879 68.868 0.051 0.000 1.177 497 T HN 0.745 nan 8.240 nan 0.000 0.546 498 D N -1.184 119.139 120.400 -0.128 0.000 2.479 498 D HA 0.078 4.718 4.640 0.000 0.000 0.216 498 D C 0.684 176.985 176.300 0.002 0.000 1.110 498 D CA -0.156 53.682 54.000 -0.271 0.000 0.841 498 D CB -0.143 40.544 40.800 -0.188 0.000 1.040 498 D HN 0.376 nan 8.370 nan 0.000 0.505 499 S N 0.589 116.364 115.700 0.125 0.000 2.455 499 S HA 0.064 4.535 4.470 0.000 0.000 0.278 499 S C 1.069 175.886 174.600 0.362 0.000 1.216 499 S CA -0.284 58.047 58.200 0.218 0.000 1.055 499 S CB 1.199 64.474 63.200 0.124 0.000 0.939 499 S HN 0.120 nan 8.310 nan 0.000 0.494 500 Q N 3.893 123.906 119.800 0.355 0.000 2.016 500 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 500 Q C 1.429 177.503 176.000 0.123 0.000 0.978 500 Q CA 1.795 57.685 55.803 0.144 0.000 0.833 500 Q CB -0.295 28.466 28.738 0.040 0.000 0.895 500 Q HN 1.013 nan 8.270 nan 0.000 0.427 501 Y N 0.471 120.785 120.300 0.023 0.000 2.029 501 Y HA -0.414 4.136 4.550 0.000 0.000 0.269 501 Y C 2.081 177.979 175.900 -0.003 0.000 1.201 501 Y CA 1.911 60.016 58.100 0.008 0.000 1.115 501 Y CB -0.267 38.210 38.460 0.029 0.000 0.945 501 Y HN 0.198 nan 8.280 nan 0.000 0.497 502 A N -0.075 123.005 122.820 0.433 0.000 1.929 502 A HA -0.157 4.163 4.320 0.000 0.000 0.216 502 A C 2.091 179.748 177.584 0.123 0.000 1.176 502 A CA 1.303 53.504 52.037 0.273 0.000 0.628 502 A CB -1.146 17.968 19.000 0.191 0.000 0.816 502 A HN 0.628 nan 8.150 nan 0.000 0.444 503 L N 0.356 121.646 121.223 0.112 0.000 2.051 503 L HA -0.176 4.164 4.340 0.000 0.000 0.214 503 L C 2.250 179.103 176.870 -0.029 0.000 1.076 503 L CA 2.567 57.433 54.840 0.043 0.000 0.758 503 L CB -0.926 41.141 42.059 0.014 0.000 0.890 503 L HN 0.300 nan 8.230 nan 0.000 0.433 504 G N -0.463 108.298 108.800 -0.065 0.000 2.404 504 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 504 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 504 G C 1.568 176.458 174.900 -0.018 0.000 1.189 504 G CA 0.858 45.898 45.100 -0.102 0.000 0.789 504 G HN 0.484 nan 8.290 nan 0.000 0.533 505 I N 1.035 121.564 120.570 -0.069 0.000 2.335 505 I HA -0.167 4.004 4.170 0.000 0.000 0.251 505 I C 2.423 178.535 176.117 -0.008 0.000 1.129 505 I CA 0.737 61.956 61.300 -0.135 0.000 1.402 505 I CB -0.352 37.485 38.000 -0.272 0.000 1.069 505 I HN 0.111 nan 8.210 nan 0.000 0.424 506 I N 0.330 120.928 120.570 0.047 0.000 2.296 506 I HA -0.198 3.972 4.170 0.000 0.000 0.242 506 I C 2.577 178.795 176.117 0.168 0.000 1.087 506 I CA 1.243 62.611 61.300 0.113 0.000 1.393 506 I CB -1.405 36.651 38.000 0.094 0.000 1.093 506 I HN 0.217 nan 8.210 nan 0.000 0.421 507 Q N 1.470 121.356 119.800 0.143 0.000 2.173 507 Q HA -0.161 4.179 4.340 0.000 0.000 0.208 507 Q C 1.936 178.196 176.000 0.433 0.000 0.989 507 Q CA 2.349 58.284 55.803 0.221 0.000 0.872 507 Q CB -0.341 28.440 28.738 0.072 0.000 0.909 507 Q HN 0.515 nan 8.270 nan 0.000 0.420 508 A N -0.265 122.843 122.820 0.481 0.000 2.258 508 A HA -0.068 4.252 4.320 0.000 0.000 0.206 508 A C -0.040 177.626 177.584 0.138 0.000 1.222 508 A CA 0.566 52.834 52.037 0.386 0.000 0.822 508 A CB -0.400 18.811 19.000 0.353 0.000 0.804 508 A HN 0.530 nan 8.150 nan 0.000 0.483 509 Q N -1.992 117.864 119.800 0.093 0.000 2.435 509 Q HA -0.156 4.184 4.340 0.000 0.000 0.312 509 Q C -2.157 173.774 176.000 -0.115 0.000 1.333 509 Q CA 0.328 56.034 55.803 -0.163 0.000 0.883 509 Q CB -1.883 26.649 28.738 -0.343 0.000 1.170 509 Q HN 0.503 nan 8.270 nan 0.000 0.443 510 P HA -0.109 nan 4.420 nan 0.000 0.268 510 P C 0.432 177.876 177.300 0.240 0.000 1.208 510 P CA 0.434 63.623 63.100 0.149 0.000 0.777 510 P CB 0.472 32.281 31.700 0.181 0.000 0.875 511 D N 0.764 121.281 120.400 0.193 0.000 2.431 511 D HA 0.050 4.690 4.640 0.000 0.000 0.227 511 D C 0.356 176.725 176.300 0.115 0.000 1.030 511 D CA 0.726 54.871 54.000 0.242 0.000 0.897 511 D CB 0.359 41.370 40.800 0.351 0.000 1.058 511 D HN 0.335 nan 8.370 nan 0.000 0.500 512 K N -0.258 120.205 120.400 0.104 0.000 2.430 512 K HA 0.668 4.988 4.320 0.000 0.000 0.268 512 K C -0.775 175.870 176.600 0.075 0.000 1.043 512 K CA -0.284 56.034 56.287 0.052 0.000 0.899 512 K CB 1.963 34.483 32.500 0.033 0.000 1.472 512 K HN 0.139 nan 8.250 nan 0.000 0.451 513 S N -2.450 113.268 115.700 0.030 0.000 2.643 513 S HA 0.518 4.988 4.470 0.000 0.000 0.266 513 S C 0.547 175.112 174.600 -0.059 0.000 1.130 513 S CA 1.084 59.283 58.200 -0.001 0.000 0.817 513 S CB 0.798 64.063 63.200 0.109 0.000 1.107 513 S HN 1.491 nan 8.310 nan 0.000 0.471 514 E N 0.301 120.419 120.200 -0.136 0.000 2.307 514 E HA 0.374 4.724 4.350 0.000 0.000 0.195 514 E C 0.765 177.323 176.600 -0.070 0.000 0.975 514 E CA 0.801 57.140 56.400 -0.103 0.000 0.878 514 E CB 0.018 29.640 29.700 -0.129 0.000 0.845 514 E HN 0.625 nan 8.360 nan 0.000 0.488 515 S N 0.700 116.359 115.700 -0.068 0.000 2.439 515 S HA 0.152 4.622 4.470 0.000 0.000 0.282 515 S C 0.950 175.557 174.600 0.012 0.000 1.170 515 S CA -0.395 57.813 58.200 0.012 0.000 1.054 515 S CB 0.764 64.035 63.200 0.118 0.000 0.956 515 S HN 0.392 nan 8.310 nan 0.000 0.490 516 E N 3.399 123.597 120.200 -0.004 0.000 2.033 516 E HA -0.184 4.166 4.350 0.000 0.000 0.199 516 E C 1.850 178.414 176.600 -0.061 0.000 1.011 516 E CA 1.408 57.792 56.400 -0.025 0.000 0.815 516 E CB -0.270 29.422 29.700 -0.015 0.000 0.755 516 E HN 0.767 nan 8.360 nan 0.000 0.451 517 L N 0.742 121.933 121.223 -0.054 0.000 1.997 517 L HA -0.225 4.115 4.340 0.000 0.000 0.216 517 L C 2.483 179.239 176.870 -0.191 0.000 1.074 517 L CA 1.728 56.489 54.840 -0.131 0.000 0.763 517 L CB -0.871 41.164 42.059 -0.041 0.000 0.890 517 L HN -0.032 nan 8.230 nan 0.000 0.434 518 V N 0.386 120.270 119.914 -0.050 0.000 2.287 518 V HA -0.338 3.783 4.120 0.000 0.000 0.248 518 V C 2.510 178.569 176.094 -0.058 0.000 1.053 518 V CA 2.112 64.408 62.300 -0.006 0.000 1.027 518 V CB -0.995 30.927 31.823 0.165 0.000 0.646 518 V HN 0.567 nan 8.190 nan 0.000 0.447 519 N N -0.082 118.591 118.700 -0.046 0.000 2.061 519 N HA -0.244 4.496 4.740 0.000 0.000 0.193 519 N C 1.969 177.394 175.510 -0.142 0.000 1.030 519 N CA 1.929 54.938 53.050 -0.068 0.000 0.856 519 N CB -0.274 38.178 38.487 -0.059 0.000 1.023 519 N HN 0.620 nan 8.380 nan 0.000 0.424 520 Q N 0.558 120.224 119.800 -0.224 0.000 2.050 520 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 520 Q C 2.261 178.031 176.000 -0.383 0.000 0.980 520 Q CA 1.007 56.612 55.803 -0.331 0.000 0.840 520 Q CB -0.130 28.282 28.738 -0.542 0.000 0.898 520 Q HN 0.415 nan 8.270 nan 0.000 0.424 521 I N 0.803 121.107 120.570 -0.444 0.000 2.399 521 I HA -0.287 3.883 4.170 0.000 0.000 0.254 521 I C 1.915 177.903 176.117 -0.215 0.000 1.146 521 I CA 0.696 61.819 61.300 -0.296 0.000 1.412 521 I CB -0.495 37.389 38.000 -0.192 0.000 1.076 521 I HN 0.267 nan 8.210 nan 0.000 0.432 522 I N 1.283 121.736 120.570 -0.195 0.000 2.110 522 I HA -0.259 3.911 4.170 0.000 0.000 0.236 522 I C 2.702 178.655 176.117 -0.274 0.000 1.068 522 I CA 1.760 62.925 61.300 -0.226 0.000 1.333 522 I CB -1.638 36.313 38.000 -0.082 0.000 1.054 522 I HN 0.413 nan 8.210 nan 0.000 0.402 523 E N 1.250 121.333 120.200 -0.196 0.000 2.136 523 E HA -0.307 4.043 4.350 0.000 0.000 0.202 523 E C 1.906 178.421 176.600 -0.142 0.000 1.019 523 E CA 1.491 57.791 56.400 -0.167 0.000 0.819 523 E CB -0.539 29.085 29.700 -0.125 0.000 0.739 523 E HN 0.548 nan 8.360 nan 0.000 0.458 524 Q N 0.816 120.546 119.800 -0.117 0.000 2.020 524 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 524 Q C 2.641 178.562 176.000 -0.130 0.000 0.982 524 Q CA 1.269 57.029 55.803 -0.071 0.000 0.838 524 Q CB -0.449 28.295 28.738 0.009 0.000 0.899 524 Q HN 0.421 nan 8.270 nan 0.000 0.423 525 L N 0.425 121.507 121.223 -0.235 0.000 2.081 525 L HA -0.233 4.107 4.340 0.000 0.000 0.212 525 L C 2.373 179.065 176.870 -0.295 0.000 1.080 525 L CA 1.034 55.670 54.840 -0.340 0.000 0.754 525 L CB -0.444 41.202 42.059 -0.690 0.000 0.893 525 L HN 0.195 nan 8.230 nan 0.000 0.433 526 I N -0.806 119.599 120.570 -0.275 0.000 2.193 526 I HA -0.275 3.895 4.170 0.000 0.000 0.240 526 I C 2.606 178.713 176.117 -0.018 0.000 1.084 526 I CA 1.111 62.367 61.300 -0.074 0.000 1.365 526 I CB -0.424 37.550 38.000 -0.044 0.000 1.064 526 I HN 0.159 nan 8.210 nan 0.000 0.410 527 K N 1.775 122.145 120.400 -0.049 0.000 2.020 527 K HA -0.178 4.142 4.320 0.000 0.000 0.212 527 K C 1.134 177.730 176.600 -0.006 0.000 1.050 527 K CA 1.370 57.644 56.287 -0.022 0.000 0.929 527 K CB 0.024 32.506 32.500 -0.030 0.000 0.714 527 K HN 0.111 nan 8.250 nan 0.000 0.443 528 K N 0.093 120.481 120.400 -0.020 0.000 2.177 528 K HA -0.175 4.145 4.320 0.000 0.000 0.246 528 K C 1.174 177.788 176.600 0.023 0.000 1.077 528 K CA 1.125 57.409 56.287 -0.005 0.000 0.786 528 K CB 0.140 32.628 32.500 -0.020 0.000 1.073 528 K HN 0.331 nan 8.250 nan 0.000 0.530 529 E N -0.251 119.969 120.200 0.033 0.000 2.502 529 E HA 0.060 4.410 4.350 0.000 0.000 0.206 529 E C -0.488 176.150 176.600 0.064 0.000 0.821 529 E CA 0.130 56.559 56.400 0.049 0.000 1.354 529 E CB 0.788 30.512 29.700 0.041 0.000 1.336 529 E HN 0.283 nan 8.360 nan 0.000 0.675 530 K N 1.640 122.079 120.400 0.065 0.000 2.895 530 K HA 0.276 4.596 4.320 0.000 0.000 0.191 530 K C -1.108 175.554 176.600 0.103 0.000 1.117 530 K CA -0.262 56.075 56.287 0.084 0.000 0.988 530 K CB 2.246 34.787 32.500 0.068 0.000 1.181 530 K HN -0.097 nan 8.250 nan 0.000 0.598 531 V N 1.258 121.242 119.914 0.117 0.000 3.264 531 V HA 0.261 4.382 4.120 0.000 0.000 0.304 531 V C -0.473 175.761 176.094 0.234 0.000 1.086 531 V CA -0.235 62.144 62.300 0.132 0.000 1.090 531 V CB 0.570 32.448 31.823 0.092 0.000 1.112 531 V HN 0.584 nan 8.190 nan 0.000 0.472 532 Y N 2.108 122.439 120.300 0.052 0.000 2.252 532 Y HA 0.407 4.957 4.550 0.000 0.000 0.318 532 Y C -1.465 174.467 175.900 0.053 0.000 1.220 532 Y CA -0.735 57.401 58.100 0.059 0.000 1.207 532 Y CB 0.856 39.349 38.460 0.055 0.000 1.244 532 Y HN 0.451 nan 8.280 nan 0.000 0.404 533 L N 5.910 126.989 121.223 -0.240 0.000 2.264 533 L HA 0.844 5.185 4.340 0.000 0.000 0.289 533 L C -0.136 176.539 176.870 -0.324 0.000 1.044 533 L CA 0.015 54.755 54.840 -0.167 0.000 0.807 533 L CB 0.642 42.656 42.059 -0.074 0.000 1.192 533 L HN 0.861 nan 8.230 nan 0.000 0.425 534 A N 4.712 127.429 122.820 -0.171 0.000 2.344 534 A HA 0.720 5.040 4.320 0.000 0.000 0.307 534 A C -1.841 175.781 177.584 0.062 0.000 1.151 534 A CA -0.581 51.386 52.037 -0.118 0.000 0.842 534 A CB 1.334 20.328 19.000 -0.011 0.000 1.350 534 A HN 0.729 nan 8.150 nan 0.000 0.459 535 W N 0.199 121.440 121.300 -0.098 0.000 2.819 535 W HA 0.587 5.247 4.660 0.000 0.000 0.337 535 W C -1.354 175.134 176.519 -0.052 0.000 1.077 535 W CA -0.383 56.919 57.345 -0.073 0.000 1.226 535 W CB 2.088 31.503 29.460 -0.074 0.000 1.419 535 W HN 0.842 nan 8.180 nan 0.000 0.502 536 V N 3.418 122.797 119.914 -0.892 0.000 2.851 536 V HA 0.606 4.726 4.120 0.000 0.000 0.307 536 V C -2.575 172.670 176.094 -1.415 0.000 1.129 536 V CA -2.522 59.244 62.300 -0.890 0.000 0.932 536 V CB 1.682 33.256 31.823 -0.416 0.000 1.024 536 V HN 0.512 nan 8.190 nan 0.000 0.426 537 P HA 0.290 nan 4.420 nan 0.000 0.267 537 P C 0.103 177.187 177.300 -0.360 0.000 1.209 537 P CA 0.606 63.283 63.100 -0.705 0.000 0.763 537 P CB 1.152 32.677 31.700 -0.292 0.000 0.816 538 A N 3.331 125.988 122.820 -0.273 0.000 2.280 538 A HA 0.167 4.488 4.320 0.000 0.000 0.268 538 A C 0.476 178.052 177.584 -0.014 0.000 1.111 538 A CA -0.333 51.614 52.037 -0.150 0.000 0.814 538 A CB -0.884 17.997 19.000 -0.199 0.000 1.093 538 A HN 0.800 nan 8.150 nan 0.000 0.498 539 H N -1.221 117.828 119.070 -0.035 0.000 2.713 539 H HA -0.138 4.419 4.556 0.000 0.000 0.311 539 H C -0.472 174.845 175.328 -0.018 0.000 1.175 539 H CA 1.158 57.196 56.048 -0.016 0.000 1.143 539 H CB -1.373 28.388 29.762 -0.002 0.000 1.434 539 H HN 0.571 nan 8.280 nan 0.000 0.418 540 K N -0.404 120.043 120.400 0.080 0.000 2.556 540 K HA 0.315 4.635 4.320 0.000 0.000 0.274 540 K C 0.305 176.916 176.600 0.018 0.000 0.966 540 K CA -0.292 56.015 56.287 0.034 0.000 0.865 540 K CB 1.940 34.446 32.500 0.010 0.000 1.444 540 K HN 0.151 nan 8.250 nan 0.000 0.433 541 G N 2.527 111.336 108.800 0.015 0.000 3.102 541 G HA2 0.125 4.085 3.960 0.000 0.000 0.264 541 G HA3 0.125 4.085 3.960 0.000 0.000 0.264 541 G C 0.730 175.640 174.900 0.016 0.000 0.788 541 G CA -0.115 44.993 45.100 0.015 0.000 2.029 541 G HN 0.284 nan 8.290 nan 0.000 0.608 542 I N 1.016 121.595 120.570 0.015 0.000 3.062 542 I HA 0.226 4.396 4.170 0.000 0.000 0.217 542 I C 1.796 177.952 176.117 0.064 0.000 1.045 542 I CA 1.134 62.447 61.300 0.021 0.000 1.415 542 I CB -1.243 36.747 38.000 -0.017 0.000 1.269 542 I HN 0.287 nan 8.210 nan 0.000 0.414 543 G N -1.003 107.873 108.800 0.126 0.000 3.356 543 G HA2 0.396 4.356 3.960 0.000 0.000 0.178 543 G HA3 0.396 4.356 3.960 0.000 0.000 0.178 543 G C 0.986 175.993 174.900 0.179 0.000 1.130 543 G CA 0.306 45.524 45.100 0.197 0.000 0.800 543 G HN 0.454 nan 8.290 nan 0.000 0.669 544 G N 0.154 109.083 108.800 0.215 0.000 2.479 544 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 544 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 544 G C 1.476 176.522 174.900 0.243 0.000 1.115 544 G CA 1.322 46.465 45.100 0.071 0.000 0.757 544 G HN 0.470 nan 8.290 nan 0.000 0.560 545 N N 0.553 119.457 118.700 0.340 0.000 2.061 545 N HA -0.163 4.577 4.740 0.000 0.000 0.193 545 N C 2.113 177.676 175.510 0.088 0.000 1.030 545 N CA 1.565 54.708 53.050 0.155 0.000 0.856 545 N CB -0.213 38.305 38.487 0.051 0.000 1.023 545 N HN 0.575 nan 8.380 nan 0.000 0.424 546 E N 0.362 120.606 120.200 0.072 0.000 2.171 546 E HA -0.233 4.117 4.350 0.000 0.000 0.197 546 E C 1.589 178.207 176.600 0.031 0.000 0.997 546 E CA 1.401 57.826 56.400 0.041 0.000 0.810 546 E CB 0.128 29.846 29.700 0.030 0.000 0.738 546 E HN 0.477 nan 8.360 nan 0.000 0.467 547 Q N -0.785 119.035 119.800 0.033 0.000 2.297 547 Q HA 0.007 4.347 4.340 0.000 0.000 0.203 547 Q C 2.136 178.149 176.000 0.023 0.000 0.931 547 Q CA 0.746 56.559 55.803 0.016 0.000 0.885 547 Q CB 0.571 29.307 28.738 -0.003 0.000 0.991 547 Q HN 0.150 nan 8.270 nan 0.000 0.498 548 V N 1.212 121.156 119.914 0.049 0.000 2.720 548 V HA -0.241 3.879 4.120 0.000 0.000 0.256 548 V C 2.022 178.139 176.094 0.038 0.000 1.082 548 V CA 2.099 64.430 62.300 0.051 0.000 1.101 548 V CB -1.733 30.148 31.823 0.096 0.000 0.693 548 V HN 0.538 nan 8.190 nan 0.000 0.479 549 D N 1.072 121.496 120.400 0.039 0.000 2.084 549 D HA -0.228 4.412 4.640 0.000 0.000 0.194 549 D C 2.377 178.687 176.300 0.017 0.000 0.990 549 D CA 2.396 56.417 54.000 0.035 0.000 0.826 549 D CB -0.567 40.259 40.800 0.043 0.000 0.971 549 D HN 0.554 nan 8.370 nan 0.000 0.453 550 K N 0.335 120.739 120.400 0.007 0.000 2.089 550 K HA -0.042 4.278 4.320 0.000 0.000 0.210 550 K C 2.380 178.977 176.600 -0.006 0.000 1.048 550 K CA 1.704 57.988 56.287 -0.004 0.000 0.926 550 K CB -1.261 31.235 32.500 -0.007 0.000 0.714 550 K HN 0.632 nan 8.250 nan 0.000 0.448 551 L N -0.471 120.749 121.223 -0.005 0.000 2.109 551 L HA -0.037 4.303 4.340 0.000 0.000 0.207 551 L C 2.508 179.373 176.870 -0.009 0.000 1.086 551 L CA 0.752 55.584 54.840 -0.012 0.000 0.760 551 L CB -0.371 41.676 42.059 -0.019 0.000 0.910 551 L HN 0.168 nan 8.230 nan 0.000 0.437 552 V N -0.375 119.539 119.914 0.000 0.000 2.878 552 V HA -0.019 4.101 4.120 0.000 0.000 0.250 552 V C 1.422 177.521 176.094 0.008 0.000 1.075 552 V CA 0.704 63.007 62.300 0.005 0.000 1.096 552 V CB 0.193 32.026 31.823 0.016 0.000 0.724 552 V HN 0.514 nan 8.190 nan 0.000 0.467 553 S N 0.530 116.235 115.700 0.008 0.000 2.576 553 S HA 0.582 5.052 4.470 0.000 0.000 0.276 553 S C 0.792 175.391 174.600 -0.002 0.000 1.339 553 S CA -0.036 58.167 58.200 0.006 0.000 1.039 553 S CB 1.657 64.856 63.200 -0.002 0.000 0.902 553 S HN 0.418 nan 8.310 nan 0.000 0.516 554 A N 3.252 126.072 122.820 -0.001 0.000 3.154 554 A HA 0.372 4.692 4.320 0.000 0.000 0.157 554 A C 1.688 179.268 177.584 -0.008 0.000 0.966 554 A CA 0.523 52.558 52.037 -0.003 0.000 1.076 554 A CB -1.539 17.460 19.000 -0.001 0.000 0.868 554 A HN 1.528 nan 8.150 nan 0.000 0.549 555 G N -0.911 107.883 108.800 -0.009 0.000 3.180 555 G HA2 0.536 4.496 3.960 0.000 0.000 0.246 555 G HA3 0.536 4.496 3.960 0.000 0.000 0.246 555 G C 0.486 175.376 174.900 -0.016 0.000 0.939 555 G CA 1.087 46.180 45.100 -0.011 0.000 1.920 555 G HN 2.276 nan 8.290 nan 0.000 0.612 556 I N 0.000 120.559 120.570 -0.018 0.000 2.984 556 I HA 0.000 4.170 4.170 0.000 0.000 0.288 556 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 556 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 556 I HN 0.000 nan 8.210 nan 0.000 0.494