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 1rt6_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 FRKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLX KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN RGRQKVVTLT DTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DQSESELVNQ IIEQLIKKEK VYLAWVPAH 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 0.000 177.333 177.300 0.055 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 I N -0.990 119.617 120.570 0.063 0.000 4.883 2 I HA 0.638 4.827 4.170 0.031 0.000 0.180 2 I C 0.307 176.480 176.117 0.094 0.000 1.223 2 I CA -0.792 60.558 61.300 0.084 0.000 1.616 2 I CB 0.487 38.535 38.000 0.080 0.000 1.401 2 I HN 0.081 nan 8.210 nan 0.000 0.487 3 S N 0.529 116.292 115.700 0.106 0.000 2.627 3 S HA 0.483 4.972 4.470 0.031 0.000 0.283 3 S C -2.473 172.208 174.600 0.135 0.000 1.127 3 S CA -0.570 57.711 58.200 0.135 0.000 0.863 3 S CB 2.368 65.668 63.200 0.166 0.000 1.121 3 S HN 0.457 nan 8.310 nan 0.000 0.479 4 P HA 0.473 nan 4.420 nan 0.000 0.223 4 P C -1.208 176.256 177.300 0.274 0.000 1.878 4 P CA -0.056 63.146 63.100 0.171 0.000 1.038 4 P CB -0.502 31.263 31.700 0.108 0.000 1.774 5 I N 0.245 120.943 120.570 0.212 0.000 2.406 5 I HA 0.282 4.470 4.170 0.031 0.000 0.290 5 I C 0.837 177.005 176.117 0.086 0.000 0.999 5 I CA -1.163 60.230 61.300 0.156 0.000 1.124 5 I CB 1.967 40.011 38.000 0.074 0.000 1.289 5 I HN 0.043 nan 8.210 nan 0.000 0.441 6 E N 5.465 125.706 120.200 0.068 0.000 2.366 6 E HA 0.131 4.499 4.350 0.031 0.000 0.266 6 E C -0.041 176.574 176.600 0.024 0.000 1.015 6 E CA -0.604 55.824 56.400 0.047 0.000 0.906 6 E CB 0.715 30.442 29.700 0.045 0.000 0.979 6 E HN 0.696 nan 8.360 nan 0.000 0.443 7 T N 0.842 115.413 114.554 0.029 0.000 2.724 7 T HA 0.097 4.465 4.350 0.031 0.000 0.324 7 T C 0.426 175.136 174.700 0.017 0.000 1.071 7 T CA -0.731 61.381 62.100 0.021 0.000 1.061 7 T CB 0.808 69.693 68.868 0.028 0.000 0.990 7 T HN 0.330 nan 8.240 nan 0.000 0.543 8 V N 3.431 123.356 119.914 0.020 0.000 2.483 8 V HA 0.411 4.549 4.120 0.031 0.000 0.295 8 V C -1.911 174.214 176.094 0.051 0.000 1.035 8 V CA -2.115 60.204 62.300 0.032 0.000 0.896 8 V CB 1.571 33.414 31.823 0.034 0.000 0.986 8 V HN 0.883 nan 8.190 nan 0.000 0.447 9 P HA 0.131 nan 4.420 nan 0.000 0.268 9 P C -0.693 176.642 177.300 0.058 0.000 1.282 9 P CA 0.177 63.309 63.100 0.052 0.000 0.880 9 P CB 0.604 32.326 31.700 0.036 0.000 0.971 10 V N 5.572 125.515 119.914 0.049 0.000 2.427 10 V HA 0.337 4.475 4.120 0.031 0.000 0.286 10 V C 0.580 176.702 176.094 0.047 0.000 1.034 10 V CA -0.316 61.973 62.300 -0.019 0.000 0.893 10 V CB 1.622 33.303 31.823 -0.237 0.000 0.982 10 V HN 0.419 nan 8.190 nan 0.000 0.452 11 K N 4.144 124.552 120.400 0.013 0.000 2.350 11 K HA 0.652 4.991 4.320 0.031 0.000 0.241 11 K C -0.844 175.811 176.600 0.093 0.000 0.994 11 K CA -0.884 55.462 56.287 0.098 0.000 0.839 11 K CB 2.494 35.007 32.500 0.022 0.000 1.244 11 K HN 0.392 nan 8.250 nan 0.000 0.443 12 L N 2.073 123.334 121.223 0.063 0.000 2.417 12 L HA 0.042 4.401 4.340 0.031 0.000 0.268 12 L C 1.431 178.280 176.870 -0.034 0.000 1.158 12 L CA -0.202 54.628 54.840 -0.016 0.000 0.819 12 L CB 0.362 42.318 42.059 -0.172 0.000 1.112 12 L HN 0.609 nan 8.230 nan 0.000 0.458 13 K N 1.846 122.225 120.400 -0.036 0.000 2.405 13 K HA -0.252 4.087 4.320 0.031 0.000 0.220 13 K C -1.485 175.084 176.600 -0.053 0.000 0.714 13 K CA 1.867 58.130 56.287 -0.041 0.000 1.146 13 K CB -2.529 29.958 32.500 -0.023 0.000 0.945 13 K HN 0.697 nan 8.250 nan 0.000 0.655 14 P HA -0.182 nan 4.420 nan 0.000 0.274 14 P C 0.658 177.949 177.300 -0.014 0.000 1.177 14 P CA 1.567 64.653 63.100 -0.023 0.000 0.766 14 P CB -0.100 31.589 31.700 -0.018 0.000 0.771 15 G N 1.247 110.043 108.800 -0.006 0.000 2.437 15 G HA2 -0.324 3.655 3.960 0.031 0.000 0.343 15 G HA3 -0.324 3.655 3.960 0.031 0.000 0.343 15 G C 0.651 175.555 174.900 0.007 0.000 0.890 15 G CA 1.152 46.255 45.100 0.004 0.000 0.750 15 G HN 0.489 nan 8.290 nan 0.000 0.510 16 M N -1.368 118.228 119.600 -0.006 0.000 1.898 16 M HA 0.509 5.008 4.480 0.031 0.000 0.191 16 M C 0.287 176.585 176.300 -0.004 0.000 1.181 16 M CA -0.168 55.132 55.300 0.000 0.000 0.990 16 M CB 0.368 32.963 32.600 -0.008 0.000 1.143 16 M HN 0.079 nan 8.290 nan 0.000 0.540 17 D N -1.395 119.012 120.400 0.011 0.000 2.570 17 D HA 0.452 5.111 4.640 0.031 0.000 0.244 17 D C -0.769 175.549 176.300 0.031 0.000 1.178 17 D CA -0.183 53.854 54.000 0.061 0.000 0.881 17 D CB 1.585 42.505 40.800 0.201 0.000 1.453 17 D HN 0.658 nan 8.370 nan 0.000 0.447 18 G N 1.080 109.904 108.800 0.039 0.000 2.630 18 G HA2 0.303 4.282 3.960 0.031 0.000 0.236 18 G HA3 0.303 4.282 3.960 0.031 0.000 0.236 18 G C -2.138 172.973 174.900 0.353 0.000 1.248 18 G CA -0.739 44.381 45.100 0.034 0.000 0.844 18 G HN 0.376 nan 8.290 nan 0.000 0.588 19 P HA 0.174 nan 4.420 nan 0.000 0.269 19 P C -0.598 176.864 177.300 0.269 0.000 1.209 19 P CA 0.053 63.297 63.100 0.240 0.000 0.776 19 P CB 1.008 32.844 31.700 0.226 0.000 0.876 20 K N 0.989 121.496 120.400 0.179 0.000 3.012 20 K HA 0.222 4.560 4.320 0.031 0.000 0.207 20 K C -0.134 176.525 176.600 0.098 0.000 1.130 20 K CA -0.428 55.932 56.287 0.122 0.000 1.021 20 K CB 1.015 33.555 32.500 0.066 0.000 0.736 20 K HN 0.198 nan 8.250 nan 0.000 0.448 21 V N 2.376 122.361 119.914 0.120 0.000 2.686 21 V HA 0.119 4.257 4.120 0.031 0.000 0.295 21 V C -0.070 176.081 176.094 0.096 0.000 1.055 21 V CA -0.534 61.832 62.300 0.109 0.000 1.050 21 V CB 0.441 32.345 31.823 0.134 0.000 0.984 21 V HN 0.280 nan 8.190 nan 0.000 0.482 22 K N 4.834 125.281 120.400 0.078 0.000 2.414 22 K HA 0.138 4.476 4.320 0.031 0.000 0.272 22 K C -0.233 176.422 176.600 0.092 0.000 0.993 22 K CA -0.320 56.004 56.287 0.062 0.000 0.964 22 K CB 0.322 32.837 32.500 0.025 0.000 0.925 22 K HN 0.723 nan 8.250 nan 0.000 0.487 23 Q N 2.738 122.586 119.800 0.080 0.000 2.296 23 Q HA 0.015 4.374 4.340 0.031 0.000 0.263 23 Q C -1.066 175.032 176.000 0.163 0.000 1.026 23 Q CA -0.097 55.769 55.803 0.106 0.000 0.912 23 Q CB 0.380 29.168 28.738 0.082 0.000 1.198 23 Q HN 0.567 nan 8.270 nan 0.000 0.407 24 W N 8.046 129.357 121.300 0.019 0.000 2.347 24 W HA 0.084 4.763 4.660 0.031 0.000 0.333 24 W C -2.222 174.340 176.519 0.071 0.000 1.383 24 W CA -1.407 55.999 57.345 0.102 0.000 1.283 24 W CB 0.590 30.220 29.460 0.283 0.000 1.253 24 W HN 0.567 nan 8.180 nan 0.000 0.563 25 P HA 0.152 nan 4.420 nan 0.000 0.276 25 P C -0.614 176.826 177.300 0.233 0.000 1.235 25 P CA 0.368 63.559 63.100 0.151 0.000 0.772 25 P CB 1.289 33.017 31.700 0.046 0.000 0.871 26 L N 1.992 123.306 121.223 0.152 0.000 2.260 26 L HA 0.555 4.913 4.340 0.031 0.000 0.265 26 L C 1.264 178.163 176.870 0.047 0.000 1.015 26 L CA -0.877 54.030 54.840 0.112 0.000 0.826 26 L CB 1.725 43.820 42.059 0.061 0.000 1.373 26 L HN 0.346 nan 8.230 nan 0.000 0.450 27 T N -3.743 110.815 114.554 0.007 0.000 2.874 27 T HA 0.164 4.533 4.350 0.031 0.000 0.281 27 T C 0.872 175.551 174.700 -0.035 0.000 0.994 27 T CA -0.380 61.716 62.100 -0.006 0.000 1.015 27 T CB 1.272 70.138 68.868 -0.004 0.000 1.028 27 T HN 0.792 nan 8.240 nan 0.000 0.523 28 E N 0.649 120.840 120.200 -0.016 0.000 2.097 28 E HA -0.318 4.051 4.350 0.031 0.000 0.196 28 E C 1.860 178.432 176.600 -0.045 0.000 1.000 28 E CA 1.687 58.076 56.400 -0.018 0.000 0.804 28 E CB -0.327 29.374 29.700 0.002 0.000 0.740 28 E HN 0.873 nan 8.360 nan 0.000 0.454 29 E N 1.316 121.486 120.200 -0.049 0.000 2.077 29 E HA -0.212 4.157 4.350 0.031 0.000 0.193 29 E C 1.999 178.410 176.600 -0.315 0.000 0.989 29 E CA 1.275 57.628 56.400 -0.078 0.000 0.800 29 E CB 0.080 29.802 29.700 0.036 0.000 0.746 29 E HN 0.249 nan 8.360 nan 0.000 0.452 30 K N 0.096 120.257 120.400 -0.398 0.000 2.103 30 K HA -0.074 4.264 4.320 0.031 0.000 0.204 30 K C 2.213 178.607 176.600 -0.343 0.000 1.052 30 K CA 1.161 57.085 56.287 -0.604 0.000 0.945 30 K CB -0.051 32.187 32.500 -0.437 0.000 0.722 30 K HN 0.202 nan 8.250 nan 0.000 0.443 31 I N 1.060 121.523 120.570 -0.177 0.000 2.113 31 I HA -0.282 3.907 4.170 0.031 0.000 0.238 31 I C 2.218 178.291 176.117 -0.073 0.000 1.070 31 I CA 1.096 62.346 61.300 -0.084 0.000 1.332 31 I CB -0.182 37.796 38.000 -0.036 0.000 1.044 31 I HN -0.028 nan 8.210 nan 0.000 0.402 32 K N 1.144 121.501 120.400 -0.073 0.000 2.113 32 K HA -0.166 4.173 4.320 0.031 0.000 0.208 32 K C 2.028 178.609 176.600 -0.032 0.000 1.047 32 K CA 1.687 57.953 56.287 -0.034 0.000 0.928 32 K CB -0.637 31.853 32.500 -0.016 0.000 0.716 32 K HN 0.394 nan 8.250 nan 0.000 0.446 33 A N 0.197 122.955 122.820 -0.103 0.000 1.855 33 A HA -0.100 4.239 4.320 0.031 0.000 0.215 33 A C 2.191 179.763 177.584 -0.020 0.000 1.191 33 A CA 1.396 53.401 52.037 -0.054 0.000 0.613 33 A CB -0.651 18.229 19.000 -0.201 0.000 0.829 33 A HN 0.247 nan 8.150 nan 0.000 0.442 34 L N -0.255 120.935 121.223 -0.055 0.000 2.131 34 L HA -0.169 4.189 4.340 0.031 0.000 0.210 34 L C 2.493 179.392 176.870 0.049 0.000 1.092 34 L CA 0.940 55.779 54.840 -0.001 0.000 0.759 34 L CB -0.564 41.495 42.059 0.001 0.000 0.903 34 L HN 0.253 nan 8.230 nan 0.000 0.435 35 V N -0.174 119.769 119.914 0.048 0.000 2.295 35 V HA -0.300 3.839 4.120 0.031 0.000 0.246 35 V C 2.471 178.606 176.094 0.068 0.000 1.049 35 V CA 2.042 64.391 62.300 0.081 0.000 1.024 35 V CB -0.460 31.396 31.823 0.055 0.000 0.648 35 V HN 0.438 nan 8.190 nan 0.000 0.447 36 E N 0.604 120.830 120.200 0.043 0.000 2.012 36 E HA -0.229 4.139 4.350 0.031 0.000 0.197 36 E C 2.025 178.638 176.600 0.021 0.000 1.007 36 E CA 2.094 58.516 56.400 0.037 0.000 0.816 36 E CB -0.383 29.342 29.700 0.042 0.000 0.762 36 E HN 0.553 nan 8.360 nan 0.000 0.451 37 I N 0.110 120.688 120.570 0.013 0.000 2.208 37 I HA -0.368 3.821 4.170 0.031 0.000 0.245 37 I C 2.444 178.529 176.117 -0.055 0.000 1.097 37 I CA 1.015 62.304 61.300 -0.019 0.000 1.363 37 I CB -0.340 37.648 38.000 -0.020 0.000 1.051 37 I HN 0.351 nan 8.210 nan 0.000 0.413 38 C N 0.303 119.575 119.300 -0.047 0.000 2.422 38 C HA -0.137 4.341 4.460 0.031 0.000 0.279 38 C C 3.010 177.904 174.990 -0.159 0.000 1.305 38 C CA 1.421 60.343 59.018 -0.159 0.000 1.757 38 C CB -1.140 26.531 27.740 -0.115 0.000 1.962 38 C HN 0.526 nan 8.230 nan 0.000 0.499 39 T N 0.793 115.344 114.554 -0.006 0.000 2.746 39 T HA -0.201 4.167 4.350 0.031 0.000 0.267 39 T C 1.656 176.348 174.700 -0.014 0.000 1.039 39 T CA 1.951 64.073 62.100 0.037 0.000 1.142 39 T CB -0.329 68.574 68.868 0.058 0.000 0.866 39 T HN 0.713 nan 8.240 nan 0.000 0.444 40 E N 1.739 121.920 120.200 -0.030 0.000 2.033 40 E HA -0.163 4.206 4.350 0.031 0.000 0.199 40 E C 2.118 178.680 176.600 -0.063 0.000 1.011 40 E CA 1.641 58.017 56.400 -0.039 0.000 0.815 40 E CB -0.530 29.143 29.700 -0.044 0.000 0.755 40 E HN 0.476 nan 8.360 nan 0.000 0.451 41 M N 0.271 119.807 119.600 -0.107 0.000 2.149 41 M HA -0.163 4.335 4.480 0.031 0.000 0.261 41 M C 2.489 178.720 176.300 -0.115 0.000 1.064 41 M CA 1.985 57.209 55.300 -0.128 0.000 1.102 41 M CB -0.476 32.012 32.600 -0.188 0.000 1.369 41 M HN 0.308 nan 8.290 nan 0.000 0.408 42 E N 0.935 121.054 120.200 -0.135 0.000 2.110 42 E HA -0.228 4.141 4.350 0.031 0.000 0.193 42 E C 1.980 178.575 176.600 -0.008 0.000 0.988 42 E CA 1.242 57.602 56.400 -0.067 0.000 0.804 42 E CB 0.083 29.795 29.700 0.021 0.000 0.745 42 E HN 0.431 nan 8.360 nan 0.000 0.458 43 K N 0.189 120.583 120.400 -0.009 0.000 2.137 43 K HA -0.059 4.279 4.320 0.031 0.000 0.202 43 K C 1.792 178.394 176.600 0.002 0.000 1.052 43 K CA 0.761 57.051 56.287 0.004 0.000 0.961 43 K CB 0.172 32.676 32.500 0.006 0.000 0.741 43 K HN 0.118 nan 8.250 nan 0.000 0.452 44 E N -0.641 119.554 120.200 -0.008 0.000 2.401 44 E HA -0.097 4.271 4.350 0.031 0.000 0.199 44 E C 0.800 177.411 176.600 0.019 0.000 1.023 44 E CA 0.657 57.058 56.400 0.002 0.000 0.859 44 E CB 0.067 29.762 29.700 -0.009 0.000 0.780 44 E HN 0.587 nan 8.360 nan 0.000 0.523 45 G N 1.213 110.021 108.800 0.014 0.000 2.175 45 G HA2 -0.333 3.645 3.960 0.031 0.000 0.244 45 G HA3 -0.333 3.645 3.960 0.031 0.000 0.244 45 G C 0.840 175.762 174.900 0.037 0.000 0.982 45 G CA 0.554 45.670 45.100 0.027 0.000 0.641 45 G HN 0.250 nan 8.290 nan 0.000 0.527 46 K N -0.167 120.253 120.400 0.032 0.000 2.097 46 K HA 0.229 4.567 4.320 0.031 0.000 0.205 46 K C 1.619 178.213 176.600 -0.011 0.000 1.050 46 K CA 1.478 57.802 56.287 0.062 0.000 0.938 46 K CB 0.034 32.611 32.500 0.127 0.000 0.718 46 K HN 0.805 nan 8.250 nan 0.000 0.442 47 I N -3.543 116.978 120.570 -0.082 0.000 3.170 47 I HA 0.447 4.635 4.170 0.031 0.000 0.312 47 I C -0.834 175.283 176.117 -0.001 0.000 1.085 47 I CA -1.049 60.191 61.300 -0.100 0.000 0.999 47 I CB 2.414 40.255 38.000 -0.265 0.000 1.233 47 I HN -0.331 nan 8.210 nan 0.000 0.467 48 S N 0.895 116.645 115.700 0.084 0.000 2.575 48 S HA 0.379 4.867 4.470 0.031 0.000 0.278 48 S C -0.850 173.880 174.600 0.216 0.000 1.139 48 S CA -0.724 57.559 58.200 0.138 0.000 0.954 48 S CB 1.790 65.030 63.200 0.066 0.000 1.054 48 S HN 0.544 nan 8.310 nan 0.000 0.483 49 K N 2.975 123.483 120.400 0.180 0.000 2.416 49 K HA 0.348 4.686 4.320 0.031 0.000 0.283 49 K C 0.191 176.738 176.600 -0.088 0.000 1.037 49 K CA 0.090 56.332 56.287 -0.075 0.000 0.995 49 K CB 0.077 32.498 32.500 -0.132 0.000 0.938 49 K HN 0.601 nan 8.250 nan 0.000 0.475 50 I N -0.873 119.606 120.570 -0.152 0.000 3.730 50 I HA 0.790 4.978 4.170 0.031 0.000 0.273 50 I C 0.378 176.419 176.117 -0.126 0.000 1.166 50 I CA -1.065 60.170 61.300 -0.108 0.000 1.156 50 I CB 1.673 39.620 38.000 -0.089 0.000 1.385 50 I HN 0.571 nan 8.210 nan 0.000 0.486 51 G N -0.729 108.013 108.800 -0.098 0.000 2.947 51 G HA2 0.500 4.479 3.960 0.031 0.000 0.293 51 G HA3 0.500 4.479 3.960 0.031 0.000 0.293 51 G C -2.607 172.246 174.900 -0.078 0.000 1.243 51 G CA -0.653 44.392 45.100 -0.092 0.000 0.802 51 G HN 0.390 nan 8.290 nan 0.000 0.560 52 P HA -0.038 nan 4.420 nan 0.000 0.221 52 P C 1.355 178.617 177.300 -0.062 0.000 1.145 52 P CA 1.251 64.314 63.100 -0.062 0.000 0.795 52 P CB 0.368 32.035 31.700 -0.054 0.000 0.775 53 E N -0.001 120.165 120.200 -0.058 0.000 2.153 53 E HA -0.145 4.224 4.350 0.031 0.000 0.194 53 E C 0.725 177.287 176.600 -0.064 0.000 0.988 53 E CA 0.797 57.164 56.400 -0.055 0.000 0.811 53 E CB -0.874 28.799 29.700 -0.044 0.000 0.746 53 E HN 0.057 nan 8.360 nan 0.000 0.466 54 N N 0.525 119.190 118.700 -0.059 0.000 2.422 54 N HA 0.065 4.824 4.740 0.031 0.000 0.264 54 N C -1.870 173.577 175.510 -0.106 0.000 1.063 54 N CA -1.418 51.604 53.050 -0.047 0.000 0.959 54 N CB 1.420 39.905 38.487 -0.003 0.000 1.087 54 N HN 0.066 nan 8.380 nan 0.000 0.483 55 P HA 0.042 nan 4.420 nan 0.000 0.238 55 P C -0.265 176.861 177.300 -0.289 0.000 1.183 55 P CA 0.377 63.281 63.100 -0.327 0.000 0.813 55 P CB 0.320 31.725 31.700 -0.492 0.000 0.944 56 Y N 1.090 121.394 120.300 0.006 0.000 2.397 56 Y HA 0.357 4.925 4.550 0.031 0.000 0.335 56 Y C 1.246 177.184 175.900 0.063 0.000 1.213 56 Y CA 0.270 58.400 58.100 0.051 0.000 1.391 56 Y CB 0.103 38.603 38.460 0.067 0.000 1.293 56 Y HN -0.036 nan 8.280 nan 0.000 0.557 57 N N -0.229 118.622 118.700 0.253 0.000 2.504 57 N HA 0.327 5.085 4.740 0.031 0.000 0.268 57 N C -1.910 173.729 175.510 0.215 0.000 1.184 57 N CA -0.366 52.807 53.050 0.205 0.000 0.875 57 N CB 2.163 40.726 38.487 0.127 0.000 1.630 57 N HN 0.634 nan 8.380 nan 0.000 0.486 58 T N 2.580 117.267 114.554 0.222 0.000 2.886 58 T HA 0.519 4.888 4.350 0.031 0.000 0.292 58 T C -2.751 171.968 174.700 0.033 0.000 1.012 58 T CA -0.918 61.264 62.100 0.137 0.000 0.982 58 T CB 2.303 71.257 68.868 0.143 0.000 1.018 58 T HN 0.352 nan 8.240 nan 0.000 0.451 59 P HA 0.266 nan 4.420 nan 0.000 0.276 59 P C -0.650 176.293 177.300 -0.596 0.000 1.230 59 P CA -0.322 62.613 63.100 -0.275 0.000 0.776 59 P CB 1.101 32.636 31.700 -0.274 0.000 0.888 60 V N 4.862 124.473 119.914 -0.506 0.000 2.547 60 V HA 0.576 4.714 4.120 0.031 0.000 0.299 60 V C -0.948 174.790 176.094 -0.593 0.000 1.040 60 V CA -0.473 61.524 62.300 -0.505 0.000 0.913 60 V CB 0.543 32.243 31.823 -0.204 0.000 0.992 60 V HN 0.292 nan 8.190 nan 0.000 0.449 61 F N 3.486 123.350 119.950 -0.144 0.000 2.618 61 F HA 0.883 5.429 4.527 0.031 0.000 0.332 61 F C 0.323 176.043 175.800 -0.132 0.000 1.061 61 F CA -0.742 57.156 58.000 -0.171 0.000 0.974 61 F CB 2.083 40.943 39.000 -0.232 0.000 1.310 61 F HN 0.620 nan 8.300 nan 0.000 0.491 62 A N 2.283 125.156 122.820 0.087 0.000 2.457 62 A HA 0.752 5.090 4.320 0.031 0.000 0.283 62 A C -1.037 176.630 177.584 0.138 0.000 1.166 62 A CA -0.422 51.615 52.037 -0.001 0.000 0.740 62 A CB 0.289 19.133 19.000 -0.260 0.000 1.181 62 A HN 0.731 nan 8.150 nan 0.000 0.446 63 I N 0.227 120.964 120.570 0.279 0.000 2.797 63 I HA 0.803 4.992 4.170 0.031 0.000 0.307 63 I C -0.362 175.994 176.117 0.398 0.000 1.033 63 I CA -1.002 60.515 61.300 0.361 0.000 1.071 63 I CB 2.221 40.301 38.000 0.134 0.000 1.255 63 I HN 0.400 nan 8.210 nan 0.000 0.445 64 K N 4.372 124.850 120.400 0.130 0.000 2.235 64 K HA 0.501 4.839 4.320 0.031 0.000 0.266 64 K C -1.368 175.177 176.600 -0.092 0.000 0.980 64 K CA -0.483 55.712 56.287 -0.153 0.000 0.849 64 K CB 2.022 34.120 32.500 -0.669 0.000 1.098 64 K HN 0.898 nan 8.250 nan 0.000 0.445 65 K N 2.402 122.767 120.400 -0.058 0.000 2.177 65 K HA 0.190 4.529 4.320 0.031 0.000 0.238 65 K C 0.687 177.248 176.600 -0.065 0.000 1.015 65 K CA -0.489 55.771 56.287 -0.045 0.000 0.922 65 K CB 0.968 33.457 32.500 -0.019 0.000 1.127 65 K HN 0.531 nan 8.250 nan 0.000 0.469 66 K N 0.842 121.214 120.400 -0.047 0.000 1.973 66 K HA -0.197 4.141 4.320 0.031 0.000 0.212 66 K C 1.532 178.107 176.600 -0.041 0.000 1.047 66 K CA 2.121 58.380 56.287 -0.046 0.000 0.937 66 K CB -0.331 32.151 32.500 -0.031 0.000 0.721 66 K HN 0.759 nan 8.250 nan 0.000 0.440 67 D N 0.375 120.760 120.400 -0.025 0.000 2.286 67 D HA -0.229 4.429 4.640 0.031 0.000 0.195 67 D C 0.938 177.224 176.300 -0.023 0.000 1.012 67 D CA 1.872 55.863 54.000 -0.015 0.000 0.901 67 D CB -0.107 40.695 40.800 0.004 0.000 0.903 67 D HN 0.158 nan 8.370 nan 0.000 0.451 68 S N -2.270 113.408 115.700 -0.038 0.000 2.733 68 S HA 0.107 4.596 4.470 0.031 0.000 0.270 68 S C 0.459 175.012 174.600 -0.079 0.000 1.062 68 S CA 0.281 58.454 58.200 -0.045 0.000 1.256 68 S CB 1.108 64.291 63.200 -0.029 0.000 1.187 68 S HN 0.278 nan 8.310 nan 0.000 0.666 69 T N 1.762 116.253 114.554 -0.105 0.000 7.714 69 T HA -0.259 4.109 4.350 0.031 0.000 0.312 69 T C 0.157 174.710 174.700 -0.246 0.000 1.937 69 T CA 1.869 63.861 62.100 -0.179 0.000 2.886 69 T CB -1.296 67.472 68.868 -0.168 0.000 2.426 69 T HN 0.670 nan 8.240 nan 0.000 1.226 70 K N 0.317 120.630 120.400 -0.146 0.000 2.298 70 K HA 0.269 4.608 4.320 0.031 0.000 0.280 70 K C -0.100 176.476 176.600 -0.041 0.000 1.032 70 K CA -0.706 55.524 56.287 -0.095 0.000 0.958 70 K CB 0.556 33.045 32.500 -0.019 0.000 0.978 70 K HN 0.356 nan 8.250 nan 0.000 0.472 71 W N 4.432 125.728 121.300 -0.007 0.000 2.295 71 W HA 0.026 4.705 4.660 0.031 0.000 0.335 71 W C 0.755 177.266 176.519 -0.013 0.000 1.351 71 W CA -0.518 56.824 57.345 -0.006 0.000 1.273 71 W CB 0.543 30.005 29.460 0.003 0.000 1.214 71 W HN 0.565 nan 8.180 nan 0.000 0.563 72 R N 2.300 122.990 120.500 0.317 0.000 3.173 72 R HA 0.674 5.032 4.340 0.031 0.000 0.225 72 R C -0.827 175.539 176.300 0.110 0.000 1.587 72 R CA -1.295 54.893 56.100 0.146 0.000 1.033 72 R CB 1.146 31.497 30.300 0.085 0.000 1.804 72 R HN 0.280 nan 8.270 nan 0.000 0.526 73 K N 0.423 120.852 120.400 0.049 0.000 2.508 73 K HA 0.519 4.857 4.320 0.031 0.000 0.260 73 K C -2.015 174.593 176.600 0.013 0.000 0.949 73 K CA -0.696 55.600 56.287 0.015 0.000 0.834 73 K CB 1.994 34.476 32.500 -0.030 0.000 1.365 73 K HN 0.288 nan 8.250 nan 0.000 0.437 74 L N 2.605 123.826 121.223 -0.004 0.000 2.482 74 L HA 0.507 4.865 4.340 0.031 0.000 0.263 74 L C -1.901 174.896 176.870 -0.122 0.000 0.957 74 L CA -0.567 54.273 54.840 -0.001 0.000 0.836 74 L CB 2.389 44.494 42.059 0.077 0.000 1.324 74 L HN 0.393 nan 8.230 nan 0.000 0.406 75 V N 2.730 122.508 119.914 -0.227 0.000 2.531 75 V HA 0.416 4.555 4.120 0.031 0.000 0.301 75 V C -0.851 174.923 176.094 -0.532 0.000 1.034 75 V CA -0.723 61.269 62.300 -0.513 0.000 0.865 75 V CB 1.683 33.044 31.823 -0.771 0.000 0.995 75 V HN 0.630 nan 8.190 nan 0.000 0.424 76 D N 3.554 123.711 120.400 -0.405 0.000 2.435 76 D HA 0.263 4.922 4.640 0.031 0.000 0.230 76 D C 0.297 176.517 176.300 -0.133 0.000 1.215 76 D CA -0.012 53.895 54.000 -0.155 0.000 0.947 76 D CB 0.597 41.438 40.800 0.069 0.000 1.048 76 D HN 0.413 nan 8.370 nan 0.000 0.512 77 F N 1.649 121.661 119.950 0.103 0.000 2.797 77 F HA 0.153 4.698 4.527 0.031 0.000 0.302 77 F C 2.139 178.027 175.800 0.147 0.000 1.130 77 F CA -0.172 57.913 58.000 0.143 0.000 1.387 77 F CB -0.075 39.042 39.000 0.195 0.000 1.107 77 F HN 0.200 nan 8.300 nan 0.000 0.577 78 R N 0.361 121.019 120.500 0.263 0.000 2.159 78 R HA -0.238 4.121 4.340 0.031 0.000 0.252 78 R C 1.986 178.402 176.300 0.192 0.000 1.144 78 R CA 1.947 58.163 56.100 0.194 0.000 0.961 78 R CB -0.321 30.070 30.300 0.151 0.000 0.877 78 R HN 0.268 nan 8.270 nan 0.000 0.444 79 E N 0.493 120.818 120.200 0.208 0.000 2.016 79 E HA -0.154 4.215 4.350 0.031 0.000 0.190 79 E C 2.042 178.768 176.600 0.210 0.000 0.985 79 E CA 0.677 57.189 56.400 0.186 0.000 0.802 79 E CB -0.520 29.287 29.700 0.179 0.000 0.762 79 E HN 0.133 nan 8.360 nan 0.000 0.448 80 L N 2.482 123.877 121.223 0.287 0.000 2.021 80 L HA -0.258 4.101 4.340 0.031 0.000 0.215 80 L C 1.602 178.653 176.870 0.301 0.000 1.074 80 L CA 1.896 56.909 54.840 0.289 0.000 0.760 80 L CB -0.862 41.422 42.059 0.374 0.000 0.889 80 L HN 0.026 nan 8.230 nan 0.000 0.433 81 N N 0.722 119.606 118.700 0.306 0.000 2.043 81 N HA -0.233 4.525 4.740 0.031 0.000 0.193 81 N C 1.632 177.221 175.510 0.131 0.000 1.037 81 N CA 1.943 55.112 53.050 0.198 0.000 0.851 81 N CB -0.578 37.989 38.487 0.133 0.000 1.027 81 N HN 0.648 nan 8.380 nan 0.000 0.422 82 K N 0.879 121.352 120.400 0.121 0.000 2.574 82 K HA 0.009 4.348 4.320 0.031 0.000 0.193 82 K C 1.166 177.808 176.600 0.070 0.000 1.035 82 K CA 0.918 57.253 56.287 0.081 0.000 0.982 82 K CB 0.097 32.644 32.500 0.079 0.000 0.795 82 K HN 0.128 nan 8.250 nan 0.000 0.491 83 R N 0.306 120.861 120.500 0.092 0.000 2.373 83 R HA 0.122 4.480 4.340 0.031 0.000 0.221 83 R C -0.050 176.289 176.300 0.066 0.000 0.893 83 R CA -0.009 56.124 56.100 0.055 0.000 1.049 83 R CB 0.813 31.133 30.300 0.033 0.000 1.119 83 R HN 0.047 nan 8.270 nan 0.000 0.535 84 T N 2.579 117.223 114.554 0.150 0.000 2.907 84 T HA 0.035 4.404 4.350 0.031 0.000 0.298 84 T C 0.110 174.803 174.700 -0.012 0.000 1.017 84 T CA -0.353 61.869 62.100 0.203 0.000 1.118 84 T CB 1.211 70.323 68.868 0.406 0.000 0.948 84 T HN 0.218 nan 8.240 nan 0.000 0.531 85 Q N 2.459 122.169 119.800 -0.149 0.000 2.479 85 Q HA 0.060 4.419 4.340 0.031 0.000 0.267 85 Q C -0.618 175.059 176.000 -0.537 0.000 1.071 85 Q CA -0.114 55.490 55.803 -0.332 0.000 0.935 85 Q CB 0.442 28.926 28.738 -0.423 0.000 1.295 85 Q HN 0.483 nan 8.270 nan 0.000 0.476 86 D N 1.425 121.605 120.400 -0.368 0.000 2.350 86 D HA 0.184 4.843 4.640 0.031 0.000 0.249 86 D C -0.724 175.341 176.300 -0.392 0.000 1.119 86 D CA 0.222 54.066 54.000 -0.260 0.000 0.886 86 D CB 0.454 41.201 40.800 -0.089 0.000 1.195 86 D HN 0.338 nan 8.370 nan 0.000 0.437 87 F N 0.682 120.609 119.950 -0.038 0.000 2.525 87 F HA 0.328 4.873 4.527 0.031 0.000 0.346 87 F C 0.713 176.596 175.800 0.137 0.000 1.072 87 F CA -1.040 56.961 58.000 0.002 0.000 1.033 87 F CB 0.716 39.659 39.000 -0.094 0.000 1.324 87 F HN 0.299 nan 8.300 nan 0.000 0.491 88 W N 2.028 123.397 121.300 0.116 0.000 2.170 88 W HA 0.210 4.889 4.660 0.031 0.000 0.336 88 W C -0.224 176.303 176.519 0.013 0.000 1.283 88 W CA -0.943 56.421 57.345 0.031 0.000 1.224 88 W CB 0.826 30.292 29.460 0.010 0.000 1.132 88 W HN 0.613 nan 8.180 nan 0.000 0.571 89 E N 1.920 121.595 120.200 -0.875 0.000 2.558 89 E HA 0.130 4.499 4.350 0.031 0.000 0.255 89 E C -0.021 176.264 176.600 -0.525 0.000 0.968 89 E CA -0.324 55.631 56.400 -0.742 0.000 0.939 89 E CB 0.387 29.499 29.700 -0.980 0.000 0.921 89 E HN 0.279 nan 8.360 nan 0.000 0.477 90 V N 1.283 121.017 119.914 -0.300 0.000 3.051 90 V HA 0.019 4.158 4.120 0.031 0.000 0.306 90 V C 0.627 176.605 176.094 -0.193 0.000 1.083 90 V CA -0.807 61.366 62.300 -0.211 0.000 1.104 90 V CB 1.129 32.845 31.823 -0.177 0.000 1.027 90 V HN 0.921 nan 8.190 nan 0.000 0.483 91 Q N 1.594 121.323 119.800 -0.120 0.000 2.348 91 Q HA 0.006 4.364 4.340 0.031 0.000 0.280 91 Q C 0.242 176.217 176.000 -0.042 0.000 1.239 91 Q CA -0.079 55.692 55.803 -0.054 0.000 0.967 91 Q CB 0.199 28.955 28.738 0.030 0.000 1.307 91 Q HN 0.830 nan 8.270 nan 0.000 0.441 92 L N 3.177 124.355 121.223 -0.074 0.000 2.529 92 L HA 0.219 4.578 4.340 0.031 0.000 0.223 92 L C 0.824 177.688 176.870 -0.010 0.000 1.113 92 L CA 0.862 55.669 54.840 -0.055 0.000 0.861 92 L CB 0.008 42.008 42.059 -0.099 0.000 1.012 92 L HN 0.628 nan 8.230 nan 0.000 0.461 93 G N 1.910 110.713 108.800 0.005 0.000 2.377 93 G HA2 0.461 4.440 3.960 0.031 0.000 0.316 93 G HA3 0.461 4.440 3.960 0.031 0.000 0.316 93 G C 0.065 175.023 174.900 0.095 0.000 1.115 93 G CA -0.276 44.836 45.100 0.020 0.000 0.952 93 G HN 0.035 nan 8.290 nan 0.000 0.441 94 I N 1.141 121.789 120.570 0.130 0.000 2.664 94 I HA 0.628 4.816 4.170 0.031 0.000 0.308 94 I C -2.466 173.748 176.117 0.161 0.000 0.984 94 I CA -3.070 58.386 61.300 0.260 0.000 1.213 94 I CB 0.831 39.036 38.000 0.342 0.000 1.379 94 I HN 0.106 nan 8.210 nan 0.000 0.501 95 P HA 0.205 nan 4.420 nan 0.000 0.268 95 P C -1.000 176.369 177.300 0.115 0.000 1.204 95 P CA 0.402 63.488 63.100 -0.023 0.000 0.768 95 P CB 0.156 31.666 31.700 -0.317 0.000 0.842 96 H N 3.926 122.927 119.070 -0.115 0.000 2.527 96 H HA 0.231 4.805 4.556 0.031 0.000 0.321 96 H C -1.594 173.601 175.328 -0.222 0.000 1.087 96 H CA -1.865 54.086 56.048 -0.161 0.000 1.337 96 H CB 0.886 30.491 29.762 -0.262 0.000 1.440 96 H HN 0.284 nan 8.280 nan 0.000 0.490 97 P HA -0.263 nan 4.420 nan 0.000 0.218 97 P C 0.761 177.826 177.300 -0.391 0.000 1.152 97 P CA 2.326 65.048 63.100 -0.630 0.000 0.857 97 P CB 0.091 31.058 31.700 -1.223 0.000 0.787 98 A N -0.989 121.596 122.820 -0.391 0.000 2.172 98 A HA 0.034 4.372 4.320 0.031 0.000 0.216 98 A C 2.195 180.003 177.584 0.373 0.000 1.154 98 A CA 1.656 53.750 52.037 0.096 0.000 0.701 98 A CB -1.320 17.848 19.000 0.279 0.000 0.789 98 A HN 0.322 nan 8.150 nan 0.000 0.465 99 G N -1.037 107.808 108.800 0.075 0.000 2.986 99 G HA2 0.377 4.356 3.960 0.031 0.000 0.213 99 G HA3 0.377 4.356 3.960 0.031 0.000 0.213 99 G C 0.537 175.559 174.900 0.204 0.000 1.156 99 G CA -0.263 44.862 45.100 0.042 0.000 0.763 99 G HN 0.375 nan 8.290 nan 0.000 0.547 100 L N 0.109 121.410 121.223 0.130 0.000 2.456 100 L HA 0.498 4.857 4.340 0.031 0.000 0.257 100 L C -0.049 176.864 176.870 0.071 0.000 1.162 100 L CA -0.726 54.112 54.840 -0.002 0.000 0.808 100 L CB 1.015 42.944 42.059 -0.216 0.000 1.136 100 L HN -0.116 nan 8.230 nan 0.000 0.466 101 K N 0.452 120.799 120.400 -0.087 0.000 2.166 101 K HA 0.357 4.696 4.320 0.031 0.000 0.245 101 K C -0.848 175.592 176.600 -0.267 0.000 0.967 101 K CA -0.875 55.372 56.287 -0.068 0.000 0.863 101 K CB 1.223 33.696 32.500 -0.047 0.000 1.107 101 K HN 0.376 nan 8.250 nan 0.000 0.436 102 K N 1.081 121.410 120.400 -0.118 0.000 2.295 102 K HA 0.274 4.612 4.320 0.031 0.000 0.270 102 K C -0.442 176.113 176.600 -0.076 0.000 1.011 102 K CA -0.384 55.837 56.287 -0.110 0.000 0.953 102 K CB 0.620 33.203 32.500 0.139 0.000 0.956 102 K HN 0.091 nan 8.250 nan 0.000 0.477 103 K N 2.481 122.842 120.400 -0.065 0.000 2.316 103 K HA 0.154 4.493 4.320 0.031 0.000 0.251 103 K C 0.109 176.705 176.600 -0.007 0.000 0.934 103 K CA -0.989 55.284 56.287 -0.024 0.000 0.802 103 K CB 1.780 34.270 32.500 -0.017 0.000 1.171 103 K HN 0.502 nan 8.250 nan 0.000 0.426 104 K N 0.476 120.871 120.400 -0.009 0.000 2.152 104 K HA 0.010 4.349 4.320 0.031 0.000 0.206 104 K C -0.042 176.509 176.600 -0.081 0.000 1.048 104 K CA 1.268 57.541 56.287 -0.024 0.000 0.933 104 K CB 0.222 32.715 32.500 -0.012 0.000 0.721 104 K HN 0.543 nan 8.250 nan 0.000 0.447 105 S N -1.737 113.867 115.700 -0.161 0.000 2.570 105 S HA 0.607 5.096 4.470 0.031 0.000 0.270 105 S C -1.698 172.778 174.600 -0.206 0.000 1.149 105 S CA -0.996 57.010 58.200 -0.323 0.000 0.837 105 S CB 2.562 65.247 63.200 -0.858 0.000 1.124 105 S HN -0.197 nan 8.310 nan 0.000 0.465 106 V N 1.725 121.616 119.914 -0.037 0.000 2.711 106 V HA 0.632 4.771 4.120 0.031 0.000 0.304 106 V C -0.815 175.472 176.094 0.320 0.000 1.097 106 V CA -0.535 61.885 62.300 0.200 0.000 0.906 106 V CB 2.160 34.133 31.823 0.250 0.000 1.015 106 V HN 0.955 nan 8.190 nan 0.000 0.427 107 T N 3.260 118.013 114.554 0.330 0.000 2.863 107 T HA 0.598 4.967 4.350 0.031 0.000 0.285 107 T C -0.857 173.865 174.700 0.038 0.000 1.009 107 T CA -0.546 61.710 62.100 0.259 0.000 0.989 107 T CB 2.153 71.174 68.868 0.256 0.000 1.004 107 T HN 0.582 nan 8.240 nan 0.000 0.455 108 V N 4.290 124.153 119.914 -0.085 0.000 2.357 108 V HA 0.659 4.797 4.120 0.031 0.000 0.284 108 V C -1.212 174.726 176.094 -0.260 0.000 1.018 108 V CA -0.822 61.208 62.300 -0.450 0.000 0.841 108 V CB 0.927 32.249 31.823 -0.835 0.000 0.991 108 V HN 0.705 nan 8.190 nan 0.000 0.437 109 L N 5.836 126.898 121.223 -0.268 0.000 2.282 109 L HA 0.578 4.936 4.340 0.031 0.000 0.288 109 L C -0.273 176.494 176.870 -0.172 0.000 1.033 109 L CA 0.104 54.852 54.840 -0.153 0.000 0.807 109 L CB 1.519 43.510 42.059 -0.112 0.000 1.209 109 L HN 0.844 nan 8.230 nan 0.000 0.423 110 D N 3.172 123.507 120.400 -0.108 0.000 2.456 110 D HA 0.218 4.877 4.640 0.031 0.000 0.219 110 D C -0.540 175.725 176.300 -0.059 0.000 1.126 110 D CA -0.419 53.527 54.000 -0.089 0.000 0.890 110 D CB 0.792 41.554 40.800 -0.064 0.000 1.025 110 D HN 0.269 nan 8.370 nan 0.000 0.511 111 V N 5.257 125.152 119.914 -0.032 0.000 2.157 111 V HA 0.222 4.361 4.120 0.031 0.000 0.241 111 V C 1.940 178.001 176.094 -0.054 0.000 1.349 111 V CA 0.177 62.477 62.300 0.001 0.000 1.319 111 V CB -0.410 31.480 31.823 0.112 0.000 1.421 111 V HN 0.738 nan 8.190 nan 0.000 0.501 112 G N 4.432 113.185 108.800 -0.078 0.000 3.035 112 G HA2 -0.283 3.695 3.960 0.031 0.000 0.201 112 G HA3 -0.283 3.695 3.960 0.031 0.000 0.201 112 G C 0.495 175.320 174.900 -0.125 0.000 1.154 112 G CA 0.894 45.924 45.100 -0.117 0.000 0.836 112 G HN 0.859 nan 8.290 nan 0.000 0.935 113 D N 1.007 121.356 120.400 -0.084 0.000 2.745 113 D HA 0.447 5.105 4.640 0.031 0.000 0.229 113 D C 1.258 177.608 176.300 0.084 0.000 1.088 113 D CA 0.577 54.574 54.000 -0.004 0.000 1.054 113 D CB 0.035 40.806 40.800 -0.049 0.000 1.132 113 D HN 0.379 nan 8.370 nan 0.000 0.464 114 A N 0.343 123.134 122.820 -0.049 0.000 1.930 114 A HA -0.215 4.124 4.320 0.031 0.000 0.217 114 A C 1.481 179.078 177.584 0.023 0.000 1.175 114 A CA 0.759 52.745 52.037 -0.085 0.000 0.627 114 A CB -0.757 17.929 19.000 -0.523 0.000 0.815 114 A HN 0.363 nan 8.150 nan 0.000 0.443 115 Y N -0.686 119.462 120.300 -0.253 0.000 2.081 115 Y HA -0.203 4.365 4.550 0.031 0.000 0.280 115 Y C 1.893 177.738 175.900 -0.092 0.000 1.163 115 Y CA 1.060 59.047 58.100 -0.189 0.000 1.135 115 Y CB -1.229 37.106 38.460 -0.208 0.000 0.970 115 Y HN 0.366 nan 8.280 nan 0.000 0.498 116 F N -0.765 119.302 119.950 0.194 0.000 2.816 116 F HA -0.021 4.524 4.527 0.031 0.000 0.302 116 F C 2.031 177.901 175.800 0.115 0.000 1.178 116 F CA 0.582 58.680 58.000 0.164 0.000 1.421 116 F CB -0.512 38.563 39.000 0.126 0.000 1.114 116 F HN -0.096 nan 8.300 nan 0.000 0.573 117 S N -1.195 114.652 115.700 0.245 0.000 2.456 117 S HA 0.102 4.591 4.470 0.031 0.000 0.224 117 S C 0.799 175.495 174.600 0.160 0.000 1.035 117 S CA -0.020 58.293 58.200 0.188 0.000 0.940 117 S CB 0.145 63.453 63.200 0.181 0.000 0.799 117 S HN -0.057 nan 8.310 nan 0.000 0.508 118 V N 4.469 124.474 119.914 0.152 0.000 2.498 118 V HA 0.272 4.411 4.120 0.031 0.000 0.279 118 V C -2.504 173.636 176.094 0.078 0.000 1.048 118 V CA -2.072 60.295 62.300 0.111 0.000 0.967 118 V CB 0.764 32.651 31.823 0.107 0.000 0.988 118 V HN 0.117 nan 8.190 nan 0.000 0.473 119 P HA 0.161 nan 4.420 nan 0.000 0.271 119 P C -0.360 176.957 177.300 0.027 0.000 1.218 119 P CA -0.169 62.965 63.100 0.056 0.000 0.780 119 P CB 0.586 32.321 31.700 0.058 0.000 0.901 120 L N 2.359 123.591 121.223 0.016 0.000 2.399 120 L HA 0.231 4.590 4.340 0.031 0.000 0.266 120 L C 0.542 177.410 176.870 -0.003 0.000 1.114 120 L CA -0.575 54.245 54.840 -0.032 0.000 0.804 120 L CB 0.902 42.928 42.059 -0.056 0.000 1.146 120 L HN 0.356 nan 8.230 nan 0.000 0.451 121 D N 2.452 122.846 120.400 -0.010 0.000 2.359 121 D HA -0.077 4.581 4.640 0.031 0.000 0.273 121 D C 1.382 177.722 176.300 0.066 0.000 1.362 121 D CA -0.026 53.996 54.000 0.037 0.000 1.010 121 D CB 0.698 41.528 40.800 0.049 0.000 1.090 121 D HN 0.455 nan 8.370 nan 0.000 0.521 122 E N 2.745 122.972 120.200 0.046 0.000 2.245 122 E HA -0.366 4.002 4.350 0.031 0.000 0.217 122 E C 0.901 177.520 176.600 0.033 0.000 1.069 122 E CA 1.927 58.349 56.400 0.036 0.000 0.877 122 E CB -0.537 29.181 29.700 0.029 0.000 0.757 122 E HN 0.608 nan 8.360 nan 0.000 0.464 123 D N 0.119 120.556 120.400 0.061 0.000 2.084 123 D HA -0.094 4.565 4.640 0.031 0.000 0.194 123 D C 1.728 178.062 176.300 0.057 0.000 0.990 123 D CA 1.396 55.431 54.000 0.059 0.000 0.826 123 D CB -0.554 40.306 40.800 0.101 0.000 0.971 123 D HN 0.221 nan 8.370 nan 0.000 0.453 124 F N 1.452 121.403 119.950 0.001 0.000 2.216 124 F HA -0.092 4.454 4.527 0.031 0.000 0.300 124 F C 2.056 177.811 175.800 -0.074 0.000 1.085 124 F CA 1.090 59.136 58.000 0.076 0.000 1.326 124 F CB 0.063 39.079 39.000 0.026 0.000 1.027 124 F HN -0.199 nan 8.300 nan 0.000 0.497 125 R N 0.826 121.338 120.500 0.019 0.000 2.165 125 R HA -0.301 4.057 4.340 0.031 0.000 0.254 125 R C 2.221 178.412 176.300 -0.183 0.000 1.153 125 R CA 2.416 58.480 56.100 -0.060 0.000 0.971 125 R CB -0.765 29.527 30.300 -0.013 0.000 0.878 125 R HN 0.447 nan 8.270 nan 0.000 0.449 126 K N -0.267 119.925 120.400 -0.346 0.000 2.113 126 K HA -0.207 4.131 4.320 0.031 0.000 0.208 126 K C 1.469 177.800 176.600 -0.449 0.000 1.047 126 K CA 1.896 57.948 56.287 -0.391 0.000 0.928 126 K CB -0.529 31.670 32.500 -0.502 0.000 0.716 126 K HN 0.249 nan 8.250 nan 0.000 0.446 127 Y N 2.548 122.526 120.300 -0.537 0.000 2.639 127 Y HA -0.074 4.495 4.550 0.031 0.000 0.297 127 Y C 2.147 177.893 175.900 -0.256 0.000 1.151 127 Y CA 1.214 58.934 58.100 -0.633 0.000 1.335 127 Y CB -0.563 37.215 38.460 -1.136 0.000 0.994 127 Y HN 0.339 nan 8.280 nan 0.000 0.548 128 T N -2.718 111.823 114.554 -0.021 0.000 3.163 128 T HA 0.530 4.898 4.350 0.031 0.000 0.252 128 T C 0.781 175.757 174.700 0.460 0.000 1.056 128 T CA -0.043 62.188 62.100 0.217 0.000 0.947 128 T CB -0.507 68.426 68.868 0.109 0.000 1.016 128 T HN 0.192 nan 8.240 nan 0.000 0.554 129 A N 1.747 124.734 122.820 0.277 0.000 2.462 129 A HA 0.591 4.930 4.320 0.031 0.000 0.243 129 A C -0.060 177.720 177.584 0.327 0.000 1.076 129 A CA -0.518 51.642 52.037 0.204 0.000 0.773 129 A CB -0.333 18.727 19.000 0.098 0.000 1.010 129 A HN 0.739 nan 8.150 nan 0.000 0.493 130 F N -0.931 119.120 119.950 0.168 0.000 2.754 130 F HA 0.885 5.431 4.527 0.031 0.000 0.320 130 F C -0.357 175.498 175.800 0.092 0.000 1.156 130 F CA -0.877 57.190 58.000 0.112 0.000 0.950 130 F CB 1.301 40.358 39.000 0.095 0.000 1.388 130 F HN 0.395 nan 8.300 nan 0.000 0.485 131 T N 1.509 116.232 114.554 0.282 0.000 2.993 131 T HA 0.498 4.867 4.350 0.031 0.000 0.312 131 T C -0.961 173.848 174.700 0.183 0.000 1.115 131 T CA -0.474 61.706 62.100 0.132 0.000 1.027 131 T CB 1.750 70.644 68.868 0.043 0.000 1.116 131 T HN 0.629 nan 8.240 nan 0.000 0.464 132 I N 5.291 125.950 120.570 0.149 0.000 2.322 132 I HA 0.253 4.441 4.170 0.031 0.000 0.292 132 I C -1.755 174.400 176.117 0.063 0.000 1.060 132 I CA -2.138 59.236 61.300 0.124 0.000 1.309 132 I CB 1.000 39.082 38.000 0.137 0.000 1.415 132 I HN 0.318 nan 8.210 nan 0.000 0.492 133 P HA 0.002 nan 4.420 nan 0.000 0.269 133 P C -0.260 177.056 177.300 0.026 0.000 1.215 133 P CA -0.094 63.033 63.100 0.045 0.000 0.780 133 P CB 1.107 32.847 31.700 0.066 0.000 0.898 134 S N 0.815 116.525 115.700 0.017 0.000 2.669 134 S HA 0.326 4.814 4.470 0.031 0.000 0.270 134 S C 0.358 174.965 174.600 0.010 0.000 1.225 134 S CA -0.688 57.516 58.200 0.008 0.000 0.991 134 S CB -0.135 63.066 63.200 0.000 0.000 0.987 134 S HN 0.214 nan 8.310 nan 0.000 0.552 135 I N 4.365 124.939 120.570 0.006 0.000 2.849 135 I HA 0.017 4.206 4.170 0.031 0.000 0.288 135 I C 1.148 177.271 176.117 0.009 0.000 1.156 135 I CA 0.820 62.124 61.300 0.008 0.000 1.394 135 I CB -1.258 36.745 38.000 0.006 0.000 1.462 135 I HN 0.673 nan 8.210 nan 0.000 0.587 136 N N 6.358 125.067 118.700 0.015 0.000 2.641 136 N HA -0.245 4.514 4.740 0.031 0.000 0.267 136 N C -0.546 174.969 175.510 0.007 0.000 1.087 136 N CA 0.400 53.458 53.050 0.013 0.000 0.731 136 N CB -0.587 37.907 38.487 0.011 0.000 0.886 136 N HN 0.766 nan 8.380 nan 0.000 0.547 137 N N 0.072 118.777 118.700 0.009 0.000 2.669 137 N HA -0.200 4.559 4.740 0.031 0.000 0.266 137 N C 0.288 175.797 175.510 -0.002 0.000 1.024 137 N CA 1.685 54.736 53.050 0.003 0.000 0.766 137 N CB -0.720 37.766 38.487 -0.002 0.000 0.898 137 N HN 0.721 nan 8.380 nan 0.000 0.548 138 E N -0.093 120.106 120.200 -0.002 0.000 3.753 138 E HA 0.192 4.560 4.350 0.031 0.000 0.554 138 E C 1.089 177.684 176.600 -0.009 0.000 0.301 138 E CA 0.198 56.595 56.400 -0.005 0.000 3.317 138 E CB 0.027 29.725 29.700 -0.004 0.000 2.350 138 E HN 0.505 nan 8.360 nan 0.000 0.382 139 T N 0.156 114.703 114.554 -0.012 0.000 2.689 139 T HA 0.182 4.551 4.350 0.031 0.000 0.308 139 T C -2.323 172.365 174.700 -0.020 0.000 1.021 139 T CA -1.348 60.742 62.100 -0.017 0.000 0.973 139 T CB -0.373 68.484 68.868 -0.018 0.000 1.113 139 T HN 0.001 nan 8.240 nan 0.000 0.522 140 P HA 0.291 nan 4.420 nan 0.000 0.265 140 P C 0.485 177.762 177.300 -0.038 0.000 1.193 140 P CA 0.053 63.133 63.100 -0.035 0.000 0.765 140 P CB 0.062 31.735 31.700 -0.044 0.000 0.823 141 G N 2.639 111.417 108.800 -0.036 0.000 2.535 141 G HA2 0.380 4.358 3.960 0.031 0.000 0.282 141 G HA3 0.380 4.358 3.960 0.031 0.000 0.282 141 G C -0.446 174.409 174.900 -0.075 0.000 1.350 141 G CA -0.549 44.530 45.100 -0.036 0.000 1.039 141 G HN 0.390 nan 8.290 nan 0.000 0.509 142 I N 0.418 120.937 120.570 -0.085 0.000 2.371 142 I HA 0.327 4.516 4.170 0.031 0.000 0.290 142 I C 0.678 176.629 176.117 -0.276 0.000 1.028 142 I CA -0.173 61.009 61.300 -0.196 0.000 1.345 142 I CB 0.856 38.750 38.000 -0.177 0.000 1.407 142 I HN 0.332 nan 8.210 nan 0.000 0.501 143 R N 5.155 125.415 120.500 -0.399 0.000 2.407 143 R HA 0.616 4.975 4.340 0.031 0.000 0.303 143 R C -1.351 174.579 176.300 -0.617 0.000 0.981 143 R CA -0.473 55.387 56.100 -0.400 0.000 0.905 143 R CB 1.709 31.859 30.300 -0.250 0.000 1.099 143 R HN 0.421 nan 8.270 nan 0.000 0.459 144 Y N -0.174 119.801 120.300 -0.541 0.000 2.818 144 Y HA 0.279 4.848 4.550 0.031 0.000 0.322 144 Y C -0.612 174.934 175.900 -0.589 0.000 1.323 144 Y CA -0.769 56.988 58.100 -0.572 0.000 1.090 144 Y CB 1.919 39.958 38.460 -0.702 0.000 1.328 144 Y HN 0.498 nan 8.280 nan 0.000 0.482 145 Q N -0.766 118.991 119.800 -0.071 0.000 2.527 145 Q HA 0.466 4.825 4.340 0.031 0.000 0.280 145 Q C -2.340 173.810 176.000 0.250 0.000 0.977 145 Q CA -1.054 54.821 55.803 0.121 0.000 0.837 145 Q CB 1.804 30.578 28.738 0.060 0.000 1.454 145 Q HN 0.557 nan 8.270 nan 0.000 0.387 146 Y N 1.290 121.711 120.300 0.201 0.000 2.304 146 Y HA 0.304 4.873 4.550 0.031 0.000 0.327 146 Y C 0.732 176.659 175.900 0.045 0.000 1.209 146 Y CA 0.119 58.306 58.100 0.145 0.000 1.299 146 Y CB 1.077 39.604 38.460 0.111 0.000 1.249 146 Y HN 0.728 nan 8.280 nan 0.000 0.519 147 N N 1.013 119.827 118.700 0.190 0.000 2.159 147 N HA 0.131 4.889 4.740 0.031 0.000 0.217 147 N C -0.989 174.582 175.510 0.102 0.000 1.223 147 N CA 0.340 53.455 53.050 0.107 0.000 0.896 147 N CB 1.049 39.581 38.487 0.075 0.000 1.064 147 N HN 0.358 nan 8.380 nan 0.000 0.518 148 V N -2.547 117.459 119.914 0.154 0.000 3.160 148 V HA 0.531 4.670 4.120 0.031 0.000 0.310 148 V C -0.348 175.756 176.094 0.016 0.000 1.181 148 V CA -1.226 61.132 62.300 0.097 0.000 1.047 148 V CB 1.632 33.537 31.823 0.138 0.000 1.068 148 V HN -0.273 nan 8.190 nan 0.000 0.441 149 L N 3.050 124.230 121.223 -0.073 0.000 2.615 149 L HA 0.343 4.701 4.340 0.031 0.000 0.271 149 L C -2.232 174.438 176.870 -0.333 0.000 1.183 149 L CA -0.762 53.989 54.840 -0.148 0.000 0.933 149 L CB -0.749 41.220 42.059 -0.149 0.000 1.199 149 L HN 0.580 nan 8.230 nan 0.000 0.487 150 P HA 0.121 nan 4.420 nan 0.000 0.279 150 P C -0.645 176.583 177.300 -0.120 0.000 1.239 150 P CA -0.655 62.047 63.100 -0.664 0.000 0.789 150 P CB 0.572 31.696 31.700 -0.960 0.000 0.933 151 Q N 1.752 121.574 119.800 0.037 0.000 2.286 151 Q HA 0.268 4.626 4.340 0.031 0.000 0.267 151 Q C 1.372 177.577 176.000 0.341 0.000 1.028 151 Q CA 1.362 57.364 55.803 0.331 0.000 0.901 151 Q CB 0.182 29.199 28.738 0.464 0.000 1.183 151 Q HN 0.901 nan 8.270 nan 0.000 0.392 152 G N 3.401 112.395 108.800 0.323 0.000 2.232 152 G HA2 -0.253 3.725 3.960 0.031 0.000 0.226 152 G HA3 -0.253 3.725 3.960 0.031 0.000 0.226 152 G C -0.330 174.783 174.900 0.355 0.000 0.996 152 G CA -0.052 45.237 45.100 0.314 0.000 0.626 152 G HN 0.603 nan 8.290 nan 0.000 0.509 153 W N 2.646 123.987 121.300 0.069 0.000 2.218 153 W HA 0.616 5.294 4.660 0.031 0.000 0.326 153 W C 1.376 177.790 176.519 -0.175 0.000 1.276 153 W CA -0.067 57.140 57.345 -0.229 0.000 1.210 153 W CB 0.839 29.885 29.460 -0.689 0.000 1.143 153 W HN 0.149 nan 8.180 nan 0.000 0.563 154 K N 2.875 122.613 120.400 -1.103 0.000 2.032 154 K HA -0.231 4.108 4.320 0.031 0.000 0.218 154 K C 1.899 177.706 176.600 -1.322 0.000 1.054 154 K CA 2.428 58.131 56.287 -0.973 0.000 0.941 154 K CB -0.803 31.348 32.500 -0.583 0.000 0.720 154 K HN 0.800 nan 8.250 nan 0.000 0.449 155 G N -0.406 106.873 108.800 -2.535 0.000 2.448 155 G HA2 -0.153 3.825 3.960 0.031 0.000 0.218 155 G HA3 -0.153 3.825 3.960 0.031 0.000 0.218 155 G C 1.384 175.411 174.900 -1.455 0.000 1.135 155 G CA 0.705 44.333 45.100 -2.454 0.000 0.784 155 G HN 0.328 nan 8.290 nan 0.000 0.543 156 S N 1.912 116.954 115.700 -1.097 0.000 2.390 156 S HA -0.171 4.318 4.470 0.031 0.000 0.234 156 S C 0.189 174.346 174.600 -0.737 0.000 1.063 156 S CA 2.001 59.828 58.200 -0.621 0.000 1.108 156 S CB -1.012 61.862 63.200 -0.544 0.000 0.975 156 S HN 0.359 nan 8.310 nan 0.000 0.442 157 P HA -0.010 nan 4.420 nan 0.000 0.214 157 P C 1.607 178.732 177.300 -0.291 0.000 1.162 157 P CA 1.543 64.411 63.100 -0.385 0.000 0.879 157 P CB -0.174 31.375 31.700 -0.251 0.000 0.786 158 A N -0.731 121.850 122.820 -0.397 0.000 1.877 158 A HA -0.190 4.149 4.320 0.031 0.000 0.216 158 A C 2.266 179.676 177.584 -0.289 0.000 1.186 158 A CA 1.548 53.395 52.037 -0.316 0.000 0.620 158 A CB -1.709 17.081 19.000 -0.350 0.000 0.822 158 A HN 0.077 nan 8.150 nan 0.000 0.443 159 I N -1.690 118.649 120.570 -0.385 0.000 2.099 159 I HA -0.263 3.925 4.170 0.031 0.000 0.239 159 I C 2.385 178.392 176.117 -0.183 0.000 1.066 159 I CA 1.959 63.104 61.300 -0.259 0.000 1.324 159 I CB -0.447 37.404 38.000 -0.248 0.000 1.037 159 I HN 0.489 nan 8.210 nan 0.000 0.401 160 F N 1.571 121.342 119.950 -0.297 0.000 2.091 160 F HA -0.335 4.210 4.527 0.031 0.000 0.299 160 F C 2.661 178.361 175.800 -0.167 0.000 1.103 160 F CA 2.088 59.953 58.000 -0.225 0.000 1.228 160 F CB -0.649 38.188 39.000 -0.273 0.000 0.984 160 F HN 0.091 nan 8.300 nan 0.000 0.477 161 Q N -0.034 119.468 119.800 -0.495 0.000 2.124 161 Q HA -0.221 4.137 4.340 0.031 0.000 0.202 161 Q C 2.484 178.241 176.000 -0.405 0.000 0.977 161 Q CA 1.933 57.423 55.803 -0.521 0.000 0.850 161 Q CB -0.458 28.140 28.738 -0.233 0.000 0.901 161 Q HN 0.555 nan 8.270 nan 0.000 0.429 162 S N -0.238 115.291 115.700 -0.285 0.000 2.348 162 S HA -0.147 4.341 4.470 0.031 0.000 0.221 162 S C 2.080 176.529 174.600 -0.251 0.000 1.033 162 S CA 1.788 59.865 58.200 -0.205 0.000 1.010 162 S CB -0.258 62.858 63.200 -0.140 0.000 0.891 162 S HN 0.485 nan 8.310 nan 0.000 0.442 163 S N 1.544 117.068 115.700 -0.293 0.000 2.359 163 S HA -0.188 4.300 4.470 0.031 0.000 0.223 163 S C 1.867 176.234 174.600 -0.389 0.000 1.039 163 S CA 1.870 59.887 58.200 -0.306 0.000 1.042 163 S CB -0.625 62.417 63.200 -0.263 0.000 0.915 163 S HN 0.578 nan 8.310 nan 0.000 0.439 164 M N 2.092 121.383 119.600 -0.514 0.000 2.144 164 M HA -0.121 4.378 4.480 0.031 0.000 0.260 164 M C 1.892 177.995 176.300 -0.328 0.000 1.067 164 M CA 1.674 56.685 55.300 -0.481 0.000 1.095 164 M CB -1.448 30.773 32.600 -0.631 0.000 1.365 164 M HN 0.289 nan 8.290 nan 0.000 0.406 165 T N 0.154 114.545 114.554 -0.272 0.000 2.737 165 T HA -0.138 4.230 4.350 0.031 0.000 0.265 165 T C 1.828 176.434 174.700 -0.157 0.000 1.038 165 T CA 1.692 63.689 62.100 -0.173 0.000 1.144 165 T CB -0.181 68.609 68.868 -0.129 0.000 0.866 165 T HN 0.433 nan 8.240 nan 0.000 0.434 166 K N 0.800 121.083 120.400 -0.195 0.000 1.985 166 K HA 0.024 4.362 4.320 0.031 0.000 0.210 166 K C 2.280 178.734 176.600 -0.244 0.000 1.047 166 K CA 1.315 57.489 56.287 -0.188 0.000 0.932 166 K CB -0.441 31.930 32.500 -0.215 0.000 0.716 166 K HN 0.272 nan 8.250 nan 0.000 0.439 167 I N 1.323 121.640 120.570 -0.422 0.000 2.300 167 I HA -0.299 3.889 4.170 0.031 0.000 0.252 167 I C 1.970 177.928 176.117 -0.266 0.000 1.119 167 I CA 1.350 62.288 61.300 -0.602 0.000 1.384 167 I CB -0.306 37.209 38.000 -0.809 0.000 1.062 167 I HN 0.203 nan 8.210 nan 0.000 0.426 168 L N -0.167 120.963 121.223 -0.156 0.000 2.529 168 L HA -0.018 4.341 4.340 0.031 0.000 0.223 168 L C 2.341 179.282 176.870 0.119 0.000 1.113 168 L CA 0.207 55.054 54.840 0.011 0.000 0.861 168 L CB -0.364 41.669 42.059 -0.043 0.000 1.012 168 L HN 0.235 nan 8.230 nan 0.000 0.461 169 E N 1.351 121.579 120.200 0.047 0.000 2.086 169 E HA -0.245 4.123 4.350 0.031 0.000 0.200 169 E C -0.643 176.023 176.600 0.110 0.000 1.012 169 E CA 1.848 58.284 56.400 0.060 0.000 0.812 169 E CB -0.500 29.210 29.700 0.016 0.000 0.743 169 E HN 0.291 nan 8.360 nan 0.000 0.453 170 P HA -0.153 nan 4.420 nan 0.000 0.211 170 P C 1.132 178.519 177.300 0.144 0.000 1.179 170 P CA 1.191 64.376 63.100 0.142 0.000 0.910 170 P CB -0.268 31.542 31.700 0.183 0.000 0.785 171 F N 0.614 120.603 119.950 0.064 0.000 2.087 171 F HA -0.278 4.267 4.527 0.031 0.000 0.299 171 F C 2.326 178.147 175.800 0.035 0.000 1.100 171 F CA 1.721 59.747 58.000 0.043 0.000 1.226 171 F CB -0.357 38.740 39.000 0.162 0.000 0.983 171 F HN -0.254 nan 8.300 nan 0.000 0.479 172 R N 0.120 120.764 120.500 0.241 0.000 2.080 172 R HA -0.195 4.163 4.340 0.031 0.000 0.236 172 R C 2.200 178.507 176.300 0.011 0.000 1.137 172 R CA 2.071 58.244 56.100 0.122 0.000 0.943 172 R CB -0.464 29.910 30.300 0.123 0.000 0.846 172 R HN 0.235 nan 8.270 nan 0.000 0.431 173 K N 0.621 121.031 120.400 0.015 0.000 2.097 173 K HA -0.158 4.180 4.320 0.031 0.000 0.206 173 K C 2.162 178.729 176.600 -0.055 0.000 1.049 173 K CA 1.344 57.624 56.287 -0.011 0.000 0.933 173 K CB -0.014 32.489 32.500 0.004 0.000 0.717 173 K HN 0.222 nan 8.250 nan 0.000 0.442 174 Q N 0.554 120.298 119.800 -0.093 0.000 2.226 174 Q HA -0.072 4.286 4.340 0.031 0.000 0.204 174 Q C -0.297 175.578 176.000 -0.208 0.000 0.975 174 Q CA 0.983 56.695 55.803 -0.152 0.000 0.866 174 Q CB -0.003 28.616 28.738 -0.197 0.000 0.915 174 Q HN 0.474 nan 8.270 nan 0.000 0.440 175 N N -0.984 117.566 118.700 -0.251 0.000 2.722 175 N HA 0.136 4.894 4.740 0.031 0.000 0.242 175 N C -2.663 172.768 175.510 -0.131 0.000 1.398 175 N CA -1.059 51.853 53.050 -0.230 0.000 0.755 175 N CB 1.174 39.433 38.487 -0.380 0.000 1.268 175 N HN -0.099 nan 8.380 nan 0.000 0.522 176 P HA -0.175 nan 4.420 nan 0.000 0.219 176 P C 0.499 177.791 177.300 -0.013 0.000 1.146 176 P CA 1.329 64.412 63.100 -0.028 0.000 0.808 176 P CB 0.135 31.822 31.700 -0.022 0.000 0.779 177 D N -1.174 119.212 120.400 -0.023 0.000 2.352 177 D HA 0.022 4.680 4.640 0.031 0.000 0.232 177 D C 0.498 176.810 176.300 0.020 0.000 1.055 177 D CA -0.023 53.976 54.000 -0.002 0.000 0.891 177 D CB -0.633 40.165 40.800 -0.005 0.000 0.897 177 D HN 0.161 nan 8.370 nan 0.000 0.529 178 I N 0.038 120.621 120.570 0.023 0.000 2.562 178 I HA 0.295 4.483 4.170 0.031 0.000 0.301 178 I C -0.547 175.626 176.117 0.092 0.000 1.003 178 I CA -1.277 60.066 61.300 0.072 0.000 1.127 178 I CB 2.471 40.530 38.000 0.097 0.000 1.304 178 I HN -0.248 nan 8.210 nan 0.000 0.446 179 V N 6.664 126.644 119.914 0.110 0.000 2.419 179 V HA 0.459 4.597 4.120 0.031 0.000 0.287 179 V C -0.164 176.004 176.094 0.123 0.000 1.017 179 V CA -0.520 61.841 62.300 0.101 0.000 0.844 179 V CB 1.042 32.904 31.823 0.065 0.000 1.011 179 V HN 0.433 nan 8.190 nan 0.000 0.429 180 I N 4.464 125.114 120.570 0.134 0.000 2.488 180 I HA 0.508 4.696 4.170 0.031 0.000 0.299 180 I C -0.870 175.360 176.117 0.188 0.000 0.984 180 I CA -0.827 60.556 61.300 0.137 0.000 1.250 180 I CB 1.488 39.543 38.000 0.091 0.000 1.389 180 I HN 0.618 nan 8.210 nan 0.000 0.488 181 Y N 4.356 124.693 120.300 0.062 0.000 2.354 181 Y HA 0.427 4.996 4.550 0.031 0.000 0.330 181 Y C -1.090 174.899 175.900 0.147 0.000 1.011 181 Y CA -0.862 57.274 58.100 0.060 0.000 1.099 181 Y CB 1.281 39.722 38.460 -0.031 0.000 1.179 181 Y HN 0.540 nan 8.280 nan 0.000 0.442 182 Q N 4.861 124.395 119.800 -0.444 0.000 2.222 182 Q HA 0.530 4.888 4.340 0.031 0.000 0.252 182 Q C -1.905 173.739 176.000 -0.592 0.000 0.926 182 Q CA -0.806 54.778 55.803 -0.364 0.000 0.899 182 Q CB 2.588 31.204 28.738 -0.203 0.000 1.250 182 Q HN 0.670 nan 8.270 nan 0.000 0.441 183 Y N 2.465 122.573 120.300 -0.320 0.000 2.314 183 Y HA 0.288 4.856 4.550 0.031 0.000 0.317 183 Y C -0.431 175.523 175.900 0.091 0.000 1.234 183 Y CA -0.612 57.415 58.100 -0.122 0.000 1.111 183 Y CB 0.658 39.092 38.460 -0.043 0.000 1.283 183 Y HN 0.834 nan 8.280 nan 0.000 0.418 184 M N 2.093 121.546 119.600 -0.245 0.000 7.319 184 M HA -0.342 4.156 4.480 0.031 0.000 0.311 184 M C -0.042 176.342 176.300 0.141 0.000 0.480 184 M CA 2.471 57.751 55.300 -0.034 0.000 1.311 184 M CB -0.877 31.789 32.600 0.111 0.000 0.421 184 M HN 0.794 nan 8.290 nan 0.000 0.799 185 D N 1.229 121.676 120.400 0.078 0.000 2.460 185 D HA 0.191 4.849 4.640 0.031 0.000 0.229 185 D C -0.730 175.606 176.300 0.060 0.000 1.170 185 D CA 0.264 54.277 54.000 0.022 0.000 0.827 185 D CB -0.269 40.456 40.800 -0.126 0.000 0.973 185 D HN 0.342 nan 8.370 nan 0.000 0.496 186 D N 0.928 121.392 120.400 0.106 0.000 2.498 186 D HA 0.343 5.002 4.640 0.031 0.000 0.247 186 D C -0.025 176.236 176.300 -0.064 0.000 1.070 186 D CA -0.411 53.562 54.000 -0.045 0.000 0.842 186 D CB 2.782 43.510 40.800 -0.120 0.000 1.361 186 D HN -0.043 nan 8.370 nan 0.000 0.484 187 L N 2.520 123.629 121.223 -0.191 0.000 2.298 187 L HA 0.317 4.675 4.340 0.031 0.000 0.284 187 L C -1.004 175.744 176.870 -0.204 0.000 1.013 187 L CA -0.811 53.960 54.840 -0.115 0.000 0.824 187 L CB 0.849 42.848 42.059 -0.100 0.000 1.221 187 L HN 0.261 nan 8.230 nan 0.000 0.418 188 Y N 3.142 123.403 120.300 -0.064 0.000 2.491 188 Y HA 0.374 4.942 4.550 0.031 0.000 0.334 188 Y C -0.005 175.896 175.900 0.001 0.000 0.969 188 Y CA -0.889 57.169 58.100 -0.070 0.000 1.241 188 Y CB 1.221 39.628 38.460 -0.087 0.000 1.105 188 Y HN 0.183 nan 8.280 nan 0.000 0.503 189 V N 2.649 122.632 119.914 0.115 0.000 2.350 189 V HA 0.824 4.963 4.120 0.031 0.000 0.276 189 V C 0.489 176.711 176.094 0.214 0.000 1.028 189 V CA -0.688 61.690 62.300 0.130 0.000 0.860 189 V CB 0.808 32.666 31.823 0.059 0.000 0.990 189 V HN 0.843 nan 8.190 nan 0.000 0.453 190 G N 2.910 111.830 108.800 0.201 0.000 2.600 190 G HA2 0.866 4.844 3.960 0.031 0.000 0.303 190 G HA3 0.866 4.844 3.960 0.031 0.000 0.303 190 G C -0.573 174.467 174.900 0.233 0.000 1.253 190 G CA -0.050 45.189 45.100 0.232 0.000 0.974 190 G HN 1.202 nan 8.290 nan 0.000 0.483 191 S N -1.331 114.502 115.700 0.222 0.000 2.655 191 S HA 0.458 4.946 4.470 0.031 0.000 0.266 191 S C -1.321 173.346 174.600 0.112 0.000 1.149 191 S CA -0.611 57.701 58.200 0.187 0.000 0.818 191 S CB 1.832 65.216 63.200 0.308 0.000 1.130 191 S HN 0.283 nan 8.310 nan 0.000 0.476 192 D N 0.485 120.938 120.400 0.088 0.000 2.479 192 D HA 0.408 5.066 4.640 0.031 0.000 0.218 192 D C 0.154 176.488 176.300 0.055 0.000 1.177 192 D CA -0.050 53.980 54.000 0.051 0.000 0.830 192 D CB 0.099 40.916 40.800 0.028 0.000 1.014 192 D HN 0.474 nan 8.370 nan 0.000 0.503 193 L N 0.722 122.000 121.223 0.093 0.000 2.466 193 L HA 0.202 4.560 4.340 0.031 0.000 0.257 193 L C 0.991 177.908 176.870 0.078 0.000 1.189 193 L CA -0.680 54.212 54.840 0.086 0.000 0.813 193 L CB 0.572 42.700 42.059 0.115 0.000 1.118 193 L HN -0.218 nan 8.230 nan 0.000 0.471 194 E N 1.267 121.504 120.200 0.062 0.000 2.373 194 E HA 0.015 4.383 4.350 0.031 0.000 0.267 194 E C 1.133 177.778 176.600 0.075 0.000 1.032 194 E CA -0.051 56.379 56.400 0.050 0.000 0.889 194 E CB 0.878 30.600 29.700 0.038 0.000 0.984 194 E HN 0.593 nan 8.360 nan 0.000 0.425 195 I N -0.178 120.423 120.570 0.051 0.000 2.227 195 I HA -0.303 3.886 4.170 0.031 0.000 0.250 195 I C 1.571 177.756 176.117 0.113 0.000 1.087 195 I CA 2.328 63.666 61.300 0.063 0.000 1.352 195 I CB -0.493 37.522 38.000 0.026 0.000 1.043 195 I HN 0.448 nan 8.210 nan 0.000 0.425 196 G N -0.079 108.771 108.800 0.085 0.000 2.394 196 G HA2 -0.176 3.803 3.960 0.031 0.000 0.214 196 G HA3 -0.176 3.803 3.960 0.031 0.000 0.214 196 G C 1.561 176.516 174.900 0.093 0.000 1.176 196 G CA 0.455 45.603 45.100 0.080 0.000 0.786 196 G HN 0.420 nan 8.290 nan 0.000 0.533 197 Q N 0.067 119.921 119.800 0.089 0.000 2.045 197 Q HA -0.185 4.173 4.340 0.031 0.000 0.206 197 Q C 2.162 178.226 176.000 0.106 0.000 0.991 197 Q CA 2.035 57.886 55.803 0.080 0.000 0.851 197 Q CB -0.645 28.136 28.738 0.070 0.000 0.911 197 Q HN 0.754 nan 8.270 nan 0.000 0.418 198 H N 0.576 119.677 119.070 0.052 0.000 2.251 198 H HA -0.126 4.449 4.556 0.031 0.000 0.294 198 H C 2.241 177.616 175.328 0.078 0.000 1.078 198 H CA 2.479 58.568 56.048 0.068 0.000 1.246 198 H CB -0.041 29.759 29.762 0.063 0.000 1.358 198 H HN 0.068 nan 8.280 nan 0.000 0.488 199 R N -0.208 120.432 120.500 0.232 0.000 2.113 199 R HA -0.181 4.177 4.340 0.031 0.000 0.244 199 R C 2.048 178.392 176.300 0.074 0.000 1.142 199 R CA 2.234 58.427 56.100 0.155 0.000 0.953 199 R CB -0.767 29.616 30.300 0.138 0.000 0.860 199 R HN 0.451 nan 8.270 nan 0.000 0.438 200 T N 1.623 116.219 114.554 0.070 0.000 2.595 200 T HA -0.134 4.235 4.350 0.031 0.000 0.264 200 T C 1.790 176.526 174.700 0.060 0.000 1.058 200 T CA 1.574 63.709 62.100 0.058 0.000 1.166 200 T CB -0.131 68.768 68.868 0.052 0.000 0.863 200 T HN 0.240 nan 8.240 nan 0.000 0.415 201 K N 0.600 121.031 120.400 0.051 0.000 2.074 201 K HA -0.079 4.260 4.320 0.031 0.000 0.209 201 K C 2.191 178.873 176.600 0.136 0.000 1.048 201 K CA 1.012 57.364 56.287 0.108 0.000 0.926 201 K CB -0.804 31.731 32.500 0.059 0.000 0.713 201 K HN 0.266 nan 8.250 nan 0.000 0.444 202 I N 1.673 122.240 120.570 -0.005 0.000 2.118 202 I HA -0.279 3.909 4.170 0.031 0.000 0.241 202 I C 2.432 178.557 176.117 0.014 0.000 1.070 202 I CA 1.493 62.776 61.300 -0.029 0.000 1.327 202 I CB -0.709 37.274 38.000 -0.029 0.000 1.034 202 I HN 0.183 nan 8.210 nan 0.000 0.405 203 E N 0.500 120.724 120.200 0.041 0.000 2.130 203 E HA -0.272 4.096 4.350 0.031 0.000 0.196 203 E C 2.166 178.807 176.600 0.068 0.000 0.998 203 E CA 1.711 58.140 56.400 0.048 0.000 0.806 203 E CB -0.260 29.471 29.700 0.052 0.000 0.738 203 E HN 0.554 nan 8.360 nan 0.000 0.459 204 E N -0.334 119.935 120.200 0.116 0.000 2.031 204 E HA -0.175 4.194 4.350 0.031 0.000 0.193 204 E C 2.120 178.823 176.600 0.170 0.000 0.994 204 E CA 1.031 57.541 56.400 0.182 0.000 0.800 204 E CB -0.293 29.576 29.700 0.280 0.000 0.752 204 E HN 0.308 nan 8.360 nan 0.000 0.447 205 L N 1.286 122.533 121.223 0.039 0.000 1.990 205 L HA -0.247 4.111 4.340 0.031 0.000 0.213 205 L C 2.458 179.236 176.870 -0.154 0.000 1.072 205 L CA 1.834 56.424 54.840 -0.416 0.000 0.755 205 L CB -0.705 40.953 42.059 -0.668 0.000 0.889 205 L HN 0.247 nan 8.230 nan 0.000 0.432 206 R N -0.532 119.924 120.500 -0.073 0.000 2.113 206 R HA -0.245 4.114 4.340 0.031 0.000 0.231 206 R C 2.153 178.467 176.300 0.023 0.000 1.129 206 R CA 2.037 58.120 56.100 -0.028 0.000 0.915 206 R CB -0.666 29.633 30.300 -0.002 0.000 0.837 206 R HN 0.545 nan 8.270 nan 0.000 0.430 207 Q N -0.533 119.301 119.800 0.056 0.000 2.217 207 Q HA -0.253 4.105 4.340 0.031 0.000 0.209 207 Q C 2.130 178.212 176.000 0.138 0.000 0.988 207 Q CA 1.679 57.530 55.803 0.079 0.000 0.878 207 Q CB -0.259 28.525 28.738 0.077 0.000 0.909 207 Q HN 0.572 nan 8.270 nan 0.000 0.424 208 H N 0.215 119.313 119.070 0.046 0.000 2.321 208 H HA -0.104 4.470 4.556 0.031 0.000 0.300 208 H C 2.082 177.522 175.328 0.187 0.000 1.087 208 H CA 1.090 57.202 56.048 0.106 0.000 1.319 208 H CB 0.071 29.893 29.762 0.100 0.000 1.379 208 H HN 0.187 nan 8.280 nan 0.000 0.501 209 L N 0.539 121.764 121.223 0.003 0.000 2.046 209 L HA -0.210 4.148 4.340 0.031 0.000 0.208 209 L C 2.711 179.643 176.870 0.103 0.000 1.077 209 L CA 0.403 55.235 54.840 -0.012 0.000 0.747 209 L CB -0.437 41.589 42.059 -0.056 0.000 0.896 209 L HN 0.361 nan 8.230 nan 0.000 0.432 210 L N 0.093 121.360 121.223 0.074 0.000 2.079 210 L HA -0.201 4.158 4.340 0.031 0.000 0.210 210 L C 2.669 179.565 176.870 0.043 0.000 1.081 210 L CA 1.621 56.497 54.840 0.060 0.000 0.752 210 L CB -1.044 41.040 42.059 0.041 0.000 0.896 210 L HN 0.344 nan 8.230 nan 0.000 0.433 211 R N -1.654 118.859 120.500 0.022 0.000 2.293 211 R HA -0.200 4.159 4.340 0.031 0.000 0.219 211 R C 1.225 177.324 176.300 -0.334 0.000 1.091 211 R CA 1.063 57.072 56.100 -0.153 0.000 1.004 211 R CB -0.061 30.135 30.300 -0.173 0.000 0.865 211 R HN 0.404 nan 8.270 nan 0.000 0.469 212 W N -1.442 119.854 121.300 -0.006 0.000 2.862 212 W HA 0.277 4.956 4.660 0.031 0.000 0.376 212 W C 1.110 177.630 176.519 0.002 0.000 1.028 212 W CA 0.325 57.663 57.345 -0.012 0.000 1.757 212 W CB 0.936 30.360 29.460 -0.060 0.000 1.128 212 W HN 0.169 nan 8.180 nan 0.000 0.566 213 G N 0.710 109.612 108.800 0.171 0.000 2.175 213 G HA2 -0.301 3.677 3.960 0.031 0.000 0.244 213 G HA3 -0.301 3.677 3.960 0.031 0.000 0.244 213 G C 0.068 175.040 174.900 0.120 0.000 0.982 213 G CA -0.321 44.854 45.100 0.125 0.000 0.641 213 G HN 0.129 nan 8.290 nan 0.000 0.527 214 L N 3.350 124.653 121.223 0.133 0.000 2.385 214 L HA 0.294 4.652 4.340 0.031 0.000 0.285 214 L C 1.161 178.069 176.870 0.064 0.000 1.125 214 L CA -0.030 54.872 54.840 0.103 0.000 0.890 214 L CB 0.190 42.306 42.059 0.095 0.000 1.251 214 L HN 0.331 nan 8.230 nan 0.000 0.445 215 T N -0.237 114.348 114.554 0.052 0.000 2.900 215 T HA 0.203 4.572 4.350 0.031 0.000 0.307 215 T C 0.348 175.056 174.700 0.013 0.000 1.065 215 T CA -0.442 61.674 62.100 0.027 0.000 1.105 215 T CB 1.756 70.633 68.868 0.016 0.000 0.979 215 T HN 0.417 nan 8.240 nan 0.000 0.544 216 T N 1.575 116.131 114.554 0.004 0.000 2.807 216 T HA 0.562 4.931 4.350 0.031 0.000 0.277 216 T C -2.010 172.686 174.700 -0.008 0.000 1.006 216 T CA -1.349 60.746 62.100 -0.007 0.000 1.006 216 T CB 0.998 69.860 68.868 -0.010 0.000 1.274 216 T HN 0.449 nan 8.240 nan 0.000 0.569 217 P HA 0.176 nan 4.420 nan 0.000 0.279 217 P C -1.173 176.159 177.300 0.053 0.000 1.278 217 P CA 0.201 63.314 63.100 0.022 0.000 0.846 217 P CB 0.294 32.019 31.700 0.041 0.000 1.218 218 D N -2.595 117.870 120.400 0.109 0.000 2.756 218 D HA 0.160 4.819 4.640 0.031 0.000 0.226 218 D C 0.373 176.733 176.300 0.099 0.000 1.186 218 D CA -0.693 53.379 54.000 0.119 0.000 0.845 218 D CB 1.170 42.096 40.800 0.210 0.000 1.610 218 D HN 0.038 nan 8.370 nan 0.000 0.465 219 K N 1.013 121.448 120.400 0.058 0.000 2.113 219 K HA -0.164 4.174 4.320 0.031 0.000 0.208 219 K C 1.453 178.061 176.600 0.013 0.000 1.047 219 K CA 1.195 57.505 56.287 0.037 0.000 0.928 219 K CB 0.090 32.605 32.500 0.025 0.000 0.716 219 K HN 0.388 nan 8.250 nan 0.000 0.446 220 K N -0.041 120.342 120.400 -0.027 0.000 2.097 220 K HA -0.110 4.229 4.320 0.031 0.000 0.206 220 K C 1.615 178.095 176.600 -0.200 0.000 1.049 220 K CA 1.014 57.214 56.287 -0.144 0.000 0.933 220 K CB -0.047 32.299 32.500 -0.257 0.000 0.717 220 K HN 0.381 nan 8.250 nan 0.000 0.442 221 H N 0.191 119.270 119.070 0.014 0.000 2.551 221 H HA 0.110 4.684 4.556 0.031 0.000 0.271 221 H C 0.271 175.614 175.328 0.025 0.000 0.984 221 H CA 0.056 56.113 56.048 0.016 0.000 1.164 221 H CB 0.454 30.219 29.762 0.004 0.000 1.437 221 H HN 0.086 nan 8.280 nan 0.000 0.550 222 Q N 2.164 122.032 119.800 0.114 0.000 2.271 222 Q HA 0.062 4.420 4.340 0.031 0.000 0.273 222 Q C 0.179 176.246 176.000 0.111 0.000 1.051 222 Q CA 0.429 56.291 55.803 0.098 0.000 0.901 222 Q CB 0.791 29.576 28.738 0.078 0.000 1.174 222 Q HN 0.377 nan 8.270 nan 0.000 0.385 223 K N 2.362 122.844 120.400 0.137 0.000 2.154 223 K HA 0.297 4.636 4.320 0.031 0.000 0.264 223 K C 0.005 176.783 176.600 0.298 0.000 1.008 223 K CA -0.451 55.969 56.287 0.221 0.000 0.937 223 K CB 0.946 33.597 32.500 0.252 0.000 1.002 223 K HN 0.388 nan 8.250 nan 0.000 0.469 224 E N 1.607 121.961 120.200 0.256 0.000 2.340 224 E HA 0.344 4.713 4.350 0.031 0.000 0.273 224 E C -2.599 173.769 176.600 -0.387 0.000 0.891 224 E CA -2.273 54.162 56.400 0.059 0.000 0.757 224 E CB 2.021 31.732 29.700 0.017 0.000 1.231 224 E HN 0.281 nan 8.360 nan 0.000 0.439 225 P HA 0.128 nan 4.420 nan 0.000 0.269 225 P C -2.201 174.850 177.300 -0.415 0.000 1.215 225 P CA -0.691 61.789 63.100 -1.033 0.000 0.780 225 P CB -0.015 31.360 31.700 -0.541 0.000 0.898 226 P HA 0.209 nan 4.420 nan 0.000 0.274 226 P C -1.124 175.857 177.300 -0.531 0.000 1.246 226 P CA 0.135 62.923 63.100 -0.520 0.000 0.795 226 P CB 0.466 31.823 31.700 -0.572 0.000 1.006 227 F N -0.478 119.460 119.950 -0.019 0.000 2.469 227 F HA 0.345 4.891 4.527 0.031 0.000 0.332 227 F C 0.658 176.527 175.800 0.114 0.000 1.103 227 F CA -0.920 57.128 58.000 0.080 0.000 0.979 227 F CB 1.144 40.216 39.000 0.120 0.000 1.137 227 F HN 0.015 nan 8.300 nan 0.000 0.463 228 L N 3.611 125.049 121.223 0.358 0.000 2.385 228 L HA 0.070 4.428 4.340 0.031 0.000 0.285 228 L C -0.556 176.543 176.870 0.382 0.000 1.125 228 L CA 0.037 55.051 54.840 0.289 0.000 0.890 228 L CB 0.315 42.496 42.059 0.203 0.000 1.251 228 L HN 0.698 nan 8.230 nan 0.000 0.445 229 W N 7.462 128.821 121.300 0.099 0.000 2.313 229 W HA 0.258 4.936 4.660 0.030 0.000 0.315 229 W C -0.654 175.926 176.519 0.102 0.000 0.917 229 W CA -1.254 56.103 57.345 0.020 0.000 1.626 229 W CB 0.892 30.310 29.460 -0.071 0.000 1.574 229 W HN 0.473 nan 8.180 nan 0.000 0.395 230 M N 3.726 123.323 119.600 -0.004 0.000 4.016 230 M HA -0.215 4.283 4.480 0.031 0.000 0.157 230 M C 1.109 177.563 176.300 0.256 0.000 1.528 230 M CA 1.971 57.294 55.300 0.039 0.000 1.088 230 M CB -1.454 31.053 32.600 -0.156 0.000 1.344 230 M HN 0.740 nan 8.290 nan 0.000 0.227 231 G N 0.017 108.944 108.800 0.212 0.000 2.353 231 G HA2 -0.323 3.655 3.960 0.031 0.000 0.258 231 G HA3 -0.323 3.655 3.960 0.031 0.000 0.258 231 G C -0.169 174.740 174.900 0.015 0.000 1.013 231 G CA 0.594 45.781 45.100 0.146 0.000 0.622 231 G HN 0.788 nan 8.290 nan 0.000 0.535 232 Y N 0.568 120.956 120.300 0.148 0.000 2.509 232 Y HA 0.645 5.213 4.550 0.030 0.000 0.341 232 Y C 0.363 176.354 175.900 0.152 0.000 1.038 232 Y CA -0.984 57.203 58.100 0.146 0.000 1.089 232 Y CB 1.521 40.018 38.460 0.063 0.000 1.241 232 Y HN 0.096 nan 8.280 nan 0.000 0.468 233 E N 3.120 123.510 120.200 0.317 0.000 2.114 233 E HA 0.363 4.731 4.350 0.031 0.000 0.266 233 E C -1.334 175.292 176.600 0.044 0.000 0.896 233 E CA -0.670 55.799 56.400 0.114 0.000 0.750 233 E CB 1.069 30.793 29.700 0.041 0.000 1.121 233 E HN 0.276 nan 8.360 nan 0.000 0.413 234 L N 3.560 124.793 121.223 0.017 0.000 2.325 234 L HA 0.433 4.792 4.340 0.031 0.000 0.279 234 L C 0.131 176.900 176.870 -0.168 0.000 1.054 234 L CA -0.408 54.495 54.840 0.105 0.000 0.804 234 L CB 0.614 42.836 42.059 0.271 0.000 1.200 234 L HN 0.534 nan 8.230 nan 0.000 0.436 235 H N 3.168 122.399 119.070 0.267 0.000 2.679 235 H HA 0.251 4.825 4.556 0.031 0.000 0.360 235 H C -1.768 173.738 175.328 0.297 0.000 1.105 235 H CA -1.494 54.650 56.048 0.160 0.000 1.196 235 H CB 2.329 32.138 29.762 0.078 0.000 1.636 235 H HN 0.302 nan 8.280 nan 0.000 0.531 236 P HA -0.201 nan 4.420 nan 0.000 0.221 236 P C 0.681 178.144 177.300 0.271 0.000 1.141 236 P CA 1.439 64.661 63.100 0.203 0.000 0.794 236 P CB 0.410 32.172 31.700 0.104 0.000 0.764 237 D N -1.298 119.292 120.400 0.317 0.000 2.379 237 D HA 0.009 4.667 4.640 0.031 0.000 0.218 237 D C 0.982 177.455 176.300 0.290 0.000 1.006 237 D CA 0.744 54.898 54.000 0.256 0.000 0.893 237 D CB 0.181 41.050 40.800 0.116 0.000 1.019 237 D HN 0.245 nan 8.370 nan 0.000 0.503 238 K N -0.508 120.044 120.400 0.253 0.000 2.672 238 K HA 0.201 4.539 4.320 0.031 0.000 0.295 238 K C -1.521 175.043 176.600 -0.059 0.000 1.042 238 K CA -0.809 55.386 56.287 -0.154 0.000 0.869 238 K CB 0.877 33.247 32.500 -0.217 0.000 1.541 238 K HN 0.180 nan 8.250 nan 0.000 0.396 239 W N 0.322 121.458 121.300 -0.274 0.000 2.820 239 W HA 0.717 5.394 4.660 0.029 0.000 0.350 239 W C -1.141 175.367 176.519 -0.020 0.000 1.116 239 W CA -0.960 56.337 57.345 -0.079 0.000 1.146 239 W CB 0.903 30.240 29.460 -0.206 0.000 1.433 239 W HN 0.729 nan 8.180 nan 0.000 0.561 240 T N -1.430 113.301 114.554 0.295 0.000 2.933 240 T HA 0.473 4.841 4.350 0.031 0.000 0.305 240 T C -1.098 173.780 174.700 0.297 0.000 1.092 240 T CA -0.697 61.412 62.100 0.015 0.000 1.008 240 T CB 1.733 70.422 68.868 -0.298 0.000 1.102 240 T HN 0.371 nan 8.240 nan 0.000 0.469 241 V N 3.329 123.394 119.914 0.252 0.000 2.488 241 V HA 0.200 4.339 4.120 0.031 0.000 0.277 241 V C 0.821 176.992 176.094 0.128 0.000 1.046 241 V CA -0.581 61.821 62.300 0.170 0.000 0.986 241 V CB 0.671 32.538 31.823 0.072 0.000 0.989 241 V HN 0.916 nan 8.190 nan 0.000 0.475 242 Q N 6.652 126.505 119.800 0.088 0.000 2.262 242 Q HA 0.081 4.439 4.340 0.031 0.000 0.298 242 Q C -2.017 174.025 176.000 0.070 0.000 1.083 242 Q CA -0.975 54.867 55.803 0.066 0.000 0.962 242 Q CB 0.153 28.905 28.738 0.024 0.000 1.104 242 Q HN 0.539 nan 8.270 nan 0.000 0.376 243 P HA -0.014 nan 4.420 nan 0.000 0.265 243 P C -0.589 176.708 177.300 -0.005 0.000 1.222 243 P CA 0.342 63.477 63.100 0.058 0.000 0.767 243 P CB 0.366 32.096 31.700 0.050 0.000 0.801 244 I N 5.019 125.566 120.570 -0.037 0.000 2.441 244 I HA 0.113 4.301 4.170 0.031 0.000 0.287 244 I C 0.064 176.132 176.117 -0.082 0.000 1.049 244 I CA -0.887 60.359 61.300 -0.090 0.000 1.381 244 I CB 1.184 39.102 38.000 -0.137 0.000 1.409 244 I HN 0.109 nan 8.210 nan 0.000 0.523 245 V N 6.786 126.658 119.914 -0.070 0.000 2.406 245 V HA 0.441 4.580 4.120 0.031 0.000 0.272 245 V C -0.283 175.791 176.094 -0.032 0.000 1.043 245 V CA -0.635 61.636 62.300 -0.048 0.000 0.915 245 V CB 0.946 32.746 31.823 -0.038 0.000 0.988 245 V HN 0.558 nan 8.190 nan 0.000 0.466 246 L N 7.539 128.757 121.223 -0.009 0.000 2.272 246 L HA 0.532 4.891 4.340 0.031 0.000 0.289 246 L C -1.714 175.194 176.870 0.064 0.000 1.032 246 L CA -1.625 53.241 54.840 0.044 0.000 0.810 246 L CB 1.696 43.789 42.059 0.056 0.000 1.205 246 L HN 0.540 nan 8.230 nan 0.000 0.422 247 P HA 0.114 nan 4.420 nan 0.000 0.272 247 P C -0.978 176.326 177.300 0.007 0.000 1.230 247 P CA -0.343 62.738 63.100 -0.032 0.000 0.788 247 P CB 1.277 32.892 31.700 -0.142 0.000 0.949 248 E N 1.076 121.232 120.200 -0.073 0.000 2.191 248 E HA 0.386 4.754 4.350 0.031 0.000 0.263 248 E C -0.860 175.617 176.600 -0.204 0.000 0.881 248 E CA -0.578 55.819 56.400 -0.004 0.000 0.757 248 E CB 1.030 30.753 29.700 0.038 0.000 1.147 248 E HN 0.277 nan 8.360 nan 0.000 0.414 249 K N 1.586 121.766 120.400 -0.367 0.000 2.430 249 K HA 0.375 4.713 4.320 0.031 0.000 0.268 249 K C -0.929 175.526 176.600 -0.242 0.000 1.043 249 K CA -0.704 55.301 56.287 -0.469 0.000 0.899 249 K CB 1.240 33.216 32.500 -0.874 0.000 1.472 249 K HN 0.269 nan 8.250 nan 0.000 0.451 250 D N -0.075 120.208 120.400 -0.196 0.000 2.535 250 D HA 0.094 4.753 4.640 0.031 0.000 0.229 250 D C -0.813 175.473 176.300 -0.024 0.000 1.238 250 D CA 0.200 54.188 54.000 -0.019 0.000 0.824 250 D CB 1.169 41.963 40.800 -0.010 0.000 1.045 250 D HN 0.206 nan 8.370 nan 0.000 0.500 251 S N 0.697 116.287 115.700 -0.183 0.000 2.446 251 S HA 0.293 4.781 4.470 0.031 0.000 0.230 251 S C -2.006 172.496 174.600 -0.163 0.000 1.051 251 S CA -0.667 57.484 58.200 -0.081 0.000 1.113 251 S CB -0.057 63.094 63.200 -0.083 0.000 1.184 251 S HN 0.074 nan 8.310 nan 0.000 0.435 252 W N 3.872 125.168 121.300 -0.006 0.000 2.294 252 W HA 0.460 5.139 4.660 0.032 0.000 0.314 252 W C 0.993 177.510 176.519 -0.003 0.000 1.044 252 W CA -0.655 56.687 57.345 -0.006 0.000 1.284 252 W CB 0.821 30.278 29.460 -0.006 0.000 1.231 252 W HN 0.580 nan 8.180 nan 0.000 0.419 253 T N -1.806 112.854 114.554 0.176 0.000 2.770 253 T HA 0.220 4.588 4.350 0.031 0.000 0.281 253 T C 1.032 175.802 174.700 0.117 0.000 0.981 253 T CA -0.645 61.522 62.100 0.112 0.000 0.955 253 T CB 0.891 69.795 68.868 0.060 0.000 1.060 253 T HN 0.178 nan 8.240 nan 0.000 0.531 254 V N 1.649 121.609 119.914 0.077 0.000 2.295 254 V HA -0.180 3.959 4.120 0.031 0.000 0.246 254 V C 2.707 178.841 176.094 0.066 0.000 1.049 254 V CA 2.250 64.589 62.300 0.064 0.000 1.024 254 V CB -1.444 30.405 31.823 0.044 0.000 0.648 254 V HN 0.861 nan 8.190 nan 0.000 0.447 255 N N 0.247 118.982 118.700 0.058 0.000 2.060 255 N HA -0.241 4.518 4.740 0.031 0.000 0.195 255 N C 1.504 177.058 175.510 0.073 0.000 1.028 255 N CA 1.796 54.878 53.050 0.053 0.000 0.861 255 N CB -0.278 38.233 38.487 0.040 0.000 1.029 255 N HN 0.486 nan 8.380 nan 0.000 0.428 256 D N 0.544 121.003 120.400 0.099 0.000 2.133 256 D HA -0.137 4.522 4.640 0.031 0.000 0.195 256 D C 1.848 178.267 176.300 0.198 0.000 0.997 256 D CA 0.970 55.065 54.000 0.158 0.000 0.840 256 D CB -0.247 40.680 40.800 0.212 0.000 0.947 256 D HN 0.393 nan 8.370 nan 0.000 0.452 257 I N 0.398 121.061 120.570 0.156 0.000 2.406 257 I HA -0.191 3.998 4.170 0.031 0.000 0.249 257 I C 2.354 178.505 176.117 0.056 0.000 1.122 257 I CA 0.675 62.027 61.300 0.086 0.000 1.431 257 I CB -0.235 37.787 38.000 0.036 0.000 1.087 257 I HN -0.018 nan 8.210 nan 0.000 0.424 258 Q N 1.385 121.220 119.800 0.059 0.000 1.965 258 Q HA -0.189 4.170 4.340 0.031 0.000 0.200 258 Q C 2.207 178.240 176.000 0.055 0.000 0.981 258 Q CA 1.380 57.212 55.803 0.049 0.000 0.834 258 Q CB -0.246 28.519 28.738 0.045 0.000 0.900 258 Q HN 0.429 nan 8.270 nan 0.000 0.426 259 K N 0.570 121.005 120.400 0.059 0.000 2.127 259 K HA -0.212 4.126 4.320 0.031 0.000 0.208 259 K C 2.117 178.751 176.600 0.057 0.000 1.047 259 K CA 1.142 57.462 56.287 0.055 0.000 0.927 259 K CB -0.305 32.224 32.500 0.048 0.000 0.716 259 K HN 0.067 nan 8.250 nan 0.000 0.450 260 L N 0.969 122.237 121.223 0.075 0.000 1.948 260 L HA -0.181 4.178 4.340 0.031 0.000 0.212 260 L C 2.068 178.966 176.870 0.046 0.000 1.074 260 L CA 1.564 56.449 54.840 0.074 0.000 0.753 260 L CB -0.604 41.516 42.059 0.102 0.000 0.888 260 L HN -0.097 nan 8.230 nan 0.000 0.432 261 V N 0.681 120.617 119.914 0.037 0.000 2.527 261 V HA -0.306 3.833 4.120 0.031 0.000 0.255 261 V C 2.529 178.660 176.094 0.062 0.000 1.081 261 V CA 1.755 64.075 62.300 0.034 0.000 1.092 261 V CB -1.895 29.943 31.823 0.025 0.000 0.673 261 V HN 0.713 nan 8.190 nan 0.000 0.470 262 G N -0.014 108.829 108.800 0.071 0.000 2.524 262 G HA2 -0.239 3.740 3.960 0.031 0.000 0.215 262 G HA3 -0.239 3.740 3.960 0.031 0.000 0.215 262 G C 1.568 176.551 174.900 0.137 0.000 1.239 262 G CA 0.852 46.015 45.100 0.106 0.000 0.798 262 G HN 0.475 nan 8.290 nan 0.000 0.557 263 K N -0.192 120.252 120.400 0.074 0.000 2.160 263 K HA -0.034 4.305 4.320 0.031 0.000 0.206 263 K C 2.430 179.069 176.600 0.066 0.000 1.047 263 K CA 0.624 56.917 56.287 0.011 0.000 0.930 263 K CB -0.228 32.227 32.500 -0.075 0.000 0.720 263 K HN 0.134 nan 8.250 nan 0.000 0.450 264 L N 1.796 123.060 121.223 0.067 0.000 1.994 264 L HA -0.200 4.159 4.340 0.031 0.000 0.208 264 L C 2.251 179.193 176.870 0.121 0.000 1.071 264 L CA 1.609 56.489 54.840 0.066 0.000 0.745 264 L CB -1.443 40.637 42.059 0.036 0.000 0.892 264 L HN 0.373 nan 8.230 nan 0.000 0.431 265 N N -0.483 118.297 118.700 0.134 0.000 2.069 265 N HA -0.273 4.486 4.740 0.031 0.000 0.191 265 N C 1.945 177.582 175.510 0.212 0.000 1.031 265 N CA 1.515 54.651 53.050 0.143 0.000 0.852 265 N CB -0.253 38.308 38.487 0.122 0.000 1.018 265 N HN 0.449 nan 8.380 nan 0.000 0.423 266 W N 2.177 123.497 121.300 0.033 0.000 2.304 266 W HA -0.194 4.484 4.660 0.030 0.000 0.315 266 W C 2.099 178.644 176.519 0.044 0.000 1.233 266 W CA 2.394 59.758 57.345 0.031 0.000 1.261 266 W CB -0.972 28.500 29.460 0.019 0.000 1.150 266 W HN 0.158 nan 8.180 nan 0.000 0.494 267 A N 0.406 123.503 122.820 0.462 0.000 1.969 267 A HA -0.162 4.176 4.320 0.031 0.000 0.218 267 A C 2.114 179.875 177.584 0.296 0.000 1.169 267 A CA 2.068 54.342 52.037 0.394 0.000 0.635 267 A CB -1.089 18.065 19.000 0.256 0.000 0.810 267 A HN 0.278 nan 8.150 nan 0.000 0.445 268 S N 0.161 115.980 115.700 0.199 0.000 2.420 268 S HA -0.235 4.254 4.470 0.031 0.000 0.237 268 S C 2.006 176.663 174.600 0.094 0.000 1.023 268 S CA 1.457 59.737 58.200 0.133 0.000 0.991 268 S CB -0.314 62.944 63.200 0.097 0.000 0.792 268 S HN 0.619 nan 8.310 nan 0.000 0.488 269 Q N 1.026 120.875 119.800 0.082 0.000 1.948 269 Q HA -0.036 4.323 4.340 0.031 0.000 0.205 269 Q C 2.292 178.278 176.000 -0.024 0.000 0.992 269 Q CA 1.434 57.233 55.803 -0.006 0.000 0.849 269 Q CB -0.699 28.016 28.738 -0.039 0.000 0.918 269 Q HN 0.549 nan 8.270 nan 0.000 0.421 270 I N -0.687 119.896 120.570 0.022 0.000 2.086 270 I HA -0.217 3.971 4.170 0.031 0.000 0.233 270 I C 0.509 176.585 176.117 -0.068 0.000 1.060 270 I CA 0.507 61.776 61.300 -0.052 0.000 1.326 270 I CB -0.562 37.346 38.000 -0.153 0.000 1.067 270 I HN 0.051 nan 8.210 nan 0.000 0.398 271 Y N 2.622 122.964 120.300 0.069 0.000 2.650 271 Y HA 0.093 4.661 4.550 0.029 0.000 0.331 271 Y C -2.132 173.787 175.900 0.033 0.000 1.165 271 Y CA -2.058 56.074 58.100 0.053 0.000 1.473 271 Y CB -0.778 37.712 38.460 0.050 0.000 1.224 271 Y HN 0.030 nan 8.280 nan 0.000 0.533 272 P HA 0.244 nan 4.420 nan 0.000 0.282 272 P C 0.676 178.031 177.300 0.092 0.000 1.262 272 P CA 0.572 63.728 63.100 0.094 0.000 0.773 272 P CB 1.145 32.885 31.700 0.066 0.000 0.879 273 G N 3.149 111.989 108.800 0.065 0.000 2.231 273 G HA2 -0.175 3.804 3.960 0.031 0.000 0.206 273 G HA3 -0.175 3.804 3.960 0.031 0.000 0.206 273 G C 0.169 175.091 174.900 0.037 0.000 0.996 273 G CA -0.602 44.525 45.100 0.045 0.000 0.645 273 G HN 0.422 nan 8.290 nan 0.000 0.498 274 I N 1.321 121.923 120.570 0.054 0.000 2.775 274 I HA 0.269 4.457 4.170 0.031 0.000 0.290 274 I C 0.634 176.767 176.117 0.026 0.000 1.203 274 I CA 0.991 62.314 61.300 0.039 0.000 1.433 274 I CB 0.391 38.431 38.000 0.066 0.000 1.354 274 I HN 0.167 nan 8.210 nan 0.000 0.579 275 K N 4.278 124.683 120.400 0.008 0.000 2.501 275 K HA 0.478 4.817 4.320 0.031 0.000 0.252 275 K C 0.106 176.700 176.600 -0.010 0.000 0.934 275 K CA -0.519 55.769 56.287 0.001 0.000 0.797 275 K CB 2.861 35.357 32.500 -0.007 0.000 1.270 275 K HN 0.429 nan 8.250 nan 0.000 0.431 276 V N -0.716 119.194 119.914 -0.007 0.000 3.398 276 V HA 0.180 4.319 4.120 0.031 0.000 0.298 276 V C 1.672 177.752 176.094 -0.023 0.000 1.496 276 V CA -0.098 62.191 62.300 -0.018 0.000 1.044 276 V CB 0.256 32.077 31.823 -0.003 0.000 0.880 276 V HN 0.786 nan 8.190 nan 0.000 0.443 277 R N 0.782 121.272 120.500 -0.017 0.000 2.162 277 R HA -0.242 4.116 4.340 0.031 0.000 0.245 277 R C 2.269 178.552 176.300 -0.029 0.000 1.129 277 R CA 2.838 58.927 56.100 -0.018 0.000 0.940 277 R CB -0.202 30.088 30.300 -0.017 0.000 0.875 277 R HN 0.566 nan 8.270 nan 0.000 0.437 278 Q N -0.143 119.634 119.800 -0.039 0.000 2.291 278 Q HA -0.027 4.331 4.340 0.031 0.000 0.205 278 Q C 0.867 176.824 176.000 -0.071 0.000 0.970 278 Q CA 0.536 56.307 55.803 -0.052 0.000 0.876 278 Q CB -0.008 28.695 28.738 -0.058 0.000 0.935 278 Q HN 0.282 nan 8.270 nan 0.000 0.455 282 L N 2.143 123.344 121.223 -0.036 0.000 2.353 282 L HA -0.076 4.282 4.340 0.031 0.000 0.220 282 L C 1.723 178.586 176.870 -0.012 0.000 1.133 282 L CA 1.169 55.990 54.840 -0.031 0.000 0.798 282 L CB -0.412 41.614 42.059 -0.054 0.000 0.922 282 L HN 0.285 nan 8.230 nan 0.000 0.445 283 L N -0.743 120.475 121.223 -0.008 0.000 2.291 283 L HA -0.032 4.327 4.340 0.031 0.000 0.214 283 L C 1.112 177.985 176.870 0.005 0.000 1.120 283 L CA 0.644 55.486 54.840 0.003 0.000 0.799 283 L CB -0.955 41.108 42.059 0.007 0.000 0.925 283 L HN 0.232 nan 8.230 nan 0.000 0.446 284 R N 0.468 120.968 120.500 0.001 0.000 2.526 284 R HA 0.073 4.432 4.340 0.031 0.000 0.319 284 R C 1.297 177.600 176.300 0.005 0.000 0.888 284 R CA 0.779 56.881 56.100 0.003 0.000 1.127 284 R CB -0.520 29.780 30.300 -0.001 0.000 0.888 284 R HN 0.417 nan 8.270 nan 0.000 0.410 285 G N 2.383 111.187 108.800 0.007 0.000 2.168 285 G HA2 -0.355 3.624 3.960 0.031 0.000 0.257 285 G HA3 -0.355 3.624 3.960 0.031 0.000 0.257 285 G C 0.326 175.233 174.900 0.011 0.000 0.997 285 G CA 0.628 45.734 45.100 0.009 0.000 0.708 285 G HN 0.768 nan 8.290 nan 0.000 0.520 286 T N -1.313 113.249 114.554 0.013 0.000 2.908 286 T HA 0.410 4.778 4.350 0.031 0.000 0.301 286 T C 1.325 176.034 174.700 0.016 0.000 1.019 286 T CA 0.627 62.737 62.100 0.016 0.000 1.152 286 T CB 1.311 70.191 68.868 0.019 0.000 0.966 286 T HN 0.793 nan 8.240 nan 0.000 0.540 287 K N 1.391 121.801 120.400 0.017 0.000 2.374 287 K HA 0.558 4.896 4.320 0.031 0.000 0.196 287 K C 0.361 176.971 176.600 0.017 0.000 1.023 287 K CA -0.311 55.985 56.287 0.016 0.000 1.103 287 K CB 0.426 32.935 32.500 0.014 0.000 0.848 287 K HN 0.786 nan 8.250 nan 0.000 0.528 288 A N 0.528 123.359 122.820 0.019 0.000 2.590 288 A HA 0.288 4.626 4.320 0.031 0.000 0.296 288 A C 0.021 177.619 177.584 0.024 0.000 1.050 288 A CA -0.812 51.237 52.037 0.020 0.000 0.697 288 A CB 0.572 19.583 19.000 0.018 0.000 1.277 288 A HN -0.014 nan 8.150 nan 0.000 0.411 289 L N 1.044 122.282 121.223 0.024 0.000 2.056 289 L HA -0.081 4.278 4.340 0.031 0.000 0.207 289 L C 2.672 179.561 176.870 0.030 0.000 1.078 289 L CA 2.896 57.753 54.840 0.028 0.000 0.749 289 L CB -1.774 40.300 42.059 0.025 0.000 0.901 289 L HN 1.045 nan 8.230 nan 0.000 0.433 290 T N -2.903 111.665 114.554 0.024 0.000 3.163 290 T HA -0.066 4.302 4.350 0.031 0.000 0.260 290 T C 0.754 175.470 174.700 0.027 0.000 1.156 290 T CA -0.136 61.977 62.100 0.022 0.000 1.072 290 T CB -0.329 68.548 68.868 0.015 0.000 0.937 290 T HN 0.315 nan 8.240 nan 0.000 0.528 291 E N 1.278 121.497 120.200 0.031 0.000 2.338 291 E HA 0.288 4.656 4.350 0.031 0.000 0.272 291 E C -0.980 175.648 176.600 0.047 0.000 1.029 291 E CA -0.538 55.883 56.400 0.033 0.000 0.872 291 E CB 0.869 30.587 29.700 0.030 0.000 1.015 291 E HN 0.110 nan 8.360 nan 0.000 0.417 292 V N 6.404 126.346 119.914 0.048 0.000 2.348 292 V HA 0.223 4.362 4.120 0.031 0.000 0.270 292 V C -0.222 175.915 176.094 0.071 0.000 1.037 292 V CA -0.507 61.834 62.300 0.069 0.000 0.872 292 V CB 0.512 32.369 31.823 0.057 0.000 1.002 292 V HN 0.525 nan 8.190 nan 0.000 0.464 293 I N 8.479 129.101 120.570 0.087 0.000 2.339 293 I HA 0.417 4.605 4.170 0.031 0.000 0.290 293 I C -1.896 174.263 176.117 0.069 0.000 0.994 293 I CA -2.209 59.127 61.300 0.059 0.000 1.191 293 I CB 1.728 39.748 38.000 0.034 0.000 1.343 293 I HN 0.442 nan 8.210 nan 0.000 0.458 294 P HA 0.129 nan 4.420 nan 0.000 0.271 294 P C -0.698 176.599 177.300 -0.005 0.000 1.220 294 P CA -0.239 62.892 63.100 0.050 0.000 0.768 294 P CB 0.595 32.318 31.700 0.038 0.000 0.848 295 L N 3.531 124.732 121.223 -0.035 0.000 2.433 295 L HA 0.113 4.472 4.340 0.031 0.000 0.275 295 L C 1.574 178.402 176.870 -0.070 0.000 1.128 295 L CA -0.259 54.506 54.840 -0.124 0.000 0.875 295 L CB -0.212 41.705 42.059 -0.237 0.000 1.171 295 L HN 0.466 nan 8.230 nan 0.000 0.463 296 T N -1.441 113.071 114.554 -0.070 0.000 2.795 296 T HA -0.033 4.335 4.350 0.031 0.000 0.314 296 T C 1.064 175.734 174.700 -0.050 0.000 1.069 296 T CA -0.497 61.575 62.100 -0.046 0.000 1.071 296 T CB 1.314 70.156 68.868 -0.043 0.000 0.988 296 T HN 0.730 nan 8.240 nan 0.000 0.543 297 E N 0.504 120.684 120.200 -0.033 0.000 2.118 297 E HA -0.236 4.133 4.350 0.031 0.000 0.195 297 E C 1.870 178.445 176.600 -0.041 0.000 0.992 297 E CA 1.416 57.798 56.400 -0.031 0.000 0.804 297 E CB -0.036 29.653 29.700 -0.020 0.000 0.741 297 E HN 0.717 nan 8.360 nan 0.000 0.458 298 E N 0.501 120.676 120.200 -0.042 0.000 2.049 298 E HA -0.256 4.112 4.350 0.031 0.000 0.198 298 E C 2.075 178.636 176.600 -0.065 0.000 1.007 298 E CA 1.339 57.711 56.400 -0.046 0.000 0.809 298 E CB -0.470 29.205 29.700 -0.042 0.000 0.749 298 E HN 0.400 nan 8.360 nan 0.000 0.450 299 A N 1.415 124.182 122.820 -0.087 0.000 1.873 299 A HA -0.203 4.136 4.320 0.031 0.000 0.215 299 A C 2.158 179.652 177.584 -0.150 0.000 1.186 299 A CA 1.742 53.700 52.037 -0.132 0.000 0.616 299 A CB -0.531 18.366 19.000 -0.171 0.000 0.823 299 A HN 0.180 nan 8.150 nan 0.000 0.442 300 E N -0.416 119.706 120.200 -0.130 0.000 2.171 300 E HA -0.201 4.167 4.350 0.031 0.000 0.197 300 E C 1.746 178.303 176.600 -0.071 0.000 0.997 300 E CA 1.355 57.693 56.400 -0.103 0.000 0.810 300 E CB -0.323 29.345 29.700 -0.053 0.000 0.738 300 E HN 0.509 nan 8.360 nan 0.000 0.467 301 L N 1.082 122.269 121.223 -0.061 0.000 2.007 301 L HA -0.107 4.252 4.340 0.031 0.000 0.205 301 L C 2.193 179.033 176.870 -0.050 0.000 1.073 301 L CA 2.520 57.333 54.840 -0.045 0.000 0.744 301 L CB -1.060 40.977 42.059 -0.036 0.000 0.898 301 L HN 0.323 nan 8.230 nan 0.000 0.435 302 E N -0.312 119.851 120.200 -0.061 0.000 2.110 302 E HA -0.286 4.082 4.350 0.031 0.000 0.193 302 E C 2.189 178.747 176.600 -0.070 0.000 0.988 302 E CA 1.676 58.041 56.400 -0.059 0.000 0.804 302 E CB -0.857 28.808 29.700 -0.059 0.000 0.745 302 E HN 0.445 nan 8.360 nan 0.000 0.458 303 L N 1.441 122.603 121.223 -0.101 0.000 2.042 303 L HA -0.143 4.215 4.340 0.031 0.000 0.210 303 L C 2.448 179.284 176.870 -0.058 0.000 1.076 303 L CA 2.281 57.055 54.840 -0.110 0.000 0.749 303 L CB -0.878 41.067 42.059 -0.189 0.000 0.893 303 L HN 0.262 nan 8.230 nan 0.000 0.432 304 A N -0.543 122.250 122.820 -0.045 0.000 1.845 304 A HA -0.291 4.047 4.320 0.031 0.000 0.215 304 A C 2.299 179.866 177.584 -0.029 0.000 1.195 304 A CA 1.767 53.790 52.037 -0.023 0.000 0.616 304 A CB -1.003 17.986 19.000 -0.018 0.000 0.832 304 A HN 0.582 nan 8.150 nan 0.000 0.443 305 E N 0.016 120.197 120.200 -0.032 0.000 2.147 305 E HA -0.257 4.112 4.350 0.031 0.000 0.199 305 E C 1.731 178.308 176.600 -0.038 0.000 1.005 305 E CA 1.815 58.197 56.400 -0.030 0.000 0.810 305 E CB -0.135 29.549 29.700 -0.028 0.000 0.736 305 E HN 0.606 nan 8.360 nan 0.000 0.460 306 N N 0.078 118.750 118.700 -0.046 0.000 2.142 306 N HA -0.098 4.661 4.740 0.031 0.000 0.186 306 N C 1.659 177.121 175.510 -0.081 0.000 1.023 306 N CA 0.983 53.996 53.050 -0.061 0.000 0.852 306 N CB -0.257 38.196 38.487 -0.058 0.000 0.998 306 N HN 0.135 nan 8.380 nan 0.000 0.424 307 R N 1.063 121.527 120.500 -0.059 0.000 2.117 307 R HA -0.096 4.263 4.340 0.031 0.000 0.243 307 R C 1.904 178.164 176.300 -0.066 0.000 1.143 307 R CA 1.314 57.380 56.100 -0.057 0.000 0.968 307 R CB -0.071 30.215 30.300 -0.023 0.000 0.863 307 R HN 0.472 nan 8.270 nan 0.000 0.444 308 E N 0.141 120.309 120.200 -0.053 0.000 2.047 308 E HA -0.180 4.189 4.350 0.031 0.000 0.191 308 E C 1.998 178.563 176.600 -0.058 0.000 0.987 308 E CA 1.217 57.591 56.400 -0.044 0.000 0.799 308 E CB -0.134 29.549 29.700 -0.029 0.000 0.752 308 E HN 0.323 nan 8.360 nan 0.000 0.449 309 I N 1.224 121.750 120.570 -0.073 0.000 2.179 309 I HA -0.262 3.926 4.170 0.031 0.000 0.242 309 I C 2.227 178.214 176.117 -0.216 0.000 1.088 309 I CA 1.054 62.304 61.300 -0.083 0.000 1.357 309 I CB -0.183 37.782 38.000 -0.060 0.000 1.051 309 I HN 0.097 nan 8.210 nan 0.000 0.409 310 L N 0.398 121.415 121.223 -0.343 0.000 2.549 310 L HA -0.151 4.207 4.340 0.031 0.000 0.229 310 L C 1.860 178.557 176.870 -0.289 0.000 1.158 310 L CA 0.941 55.441 54.840 -0.567 0.000 0.842 310 L CB -0.532 41.272 42.059 -0.425 0.000 0.952 310 L HN 0.210 nan 8.230 nan 0.000 0.452 311 K N -0.148 120.169 120.400 -0.138 0.000 2.444 311 K HA 0.005 4.344 4.320 0.031 0.000 0.193 311 K C 0.127 176.735 176.600 0.013 0.000 1.024 311 K CA 0.054 56.313 56.287 -0.048 0.000 1.077 311 K CB 0.247 32.727 32.500 -0.034 0.000 0.833 311 K HN 0.003 nan 8.250 nan 0.000 0.517 312 E N 1.733 121.964 120.200 0.052 0.000 2.109 312 E HA 0.139 4.507 4.350 0.031 0.000 0.278 312 E C -2.578 174.194 176.600 0.285 0.000 0.954 312 E CA -2.822 53.662 56.400 0.139 0.000 0.779 312 E CB 1.007 30.793 29.700 0.143 0.000 1.093 312 E HN -0.062 nan 8.360 nan 0.000 0.401 313 P HA 0.056 nan 4.420 nan 0.000 0.282 313 P C -0.554 176.928 177.300 0.305 0.000 1.262 313 P CA -0.429 62.855 63.100 0.306 0.000 0.773 313 P CB 0.808 32.698 31.700 0.317 0.000 0.879 314 V N 2.387 122.422 119.914 0.201 0.000 2.406 314 V HA 0.383 4.521 4.120 0.031 0.000 0.272 314 V C 0.339 176.482 176.094 0.082 0.000 1.043 314 V CA -0.508 61.823 62.300 0.052 0.000 0.915 314 V CB 0.046 31.736 31.823 -0.221 0.000 0.988 314 V HN 0.515 nan 8.190 nan 0.000 0.466 315 H N 2.689 121.623 119.070 -0.227 0.000 2.499 315 H HA 0.764 5.338 4.556 0.031 0.000 0.340 315 H C 0.295 175.124 175.328 -0.832 0.000 1.148 315 H CA -0.175 55.620 56.048 -0.421 0.000 1.215 315 H CB 2.498 32.089 29.762 -0.286 0.000 1.529 315 H HN 0.966 nan 8.280 nan 0.000 0.510 316 G N 0.727 108.621 108.800 -1.511 0.000 2.605 316 G HA2 0.475 4.453 3.960 0.031 0.000 0.296 316 G HA3 0.475 4.453 3.960 0.031 0.000 0.296 316 G C -1.172 172.892 174.900 -1.393 0.000 1.304 316 G CA -0.410 43.422 45.100 -2.114 0.000 0.941 316 G HN 0.425 nan 8.290 nan 0.000 0.475 317 V N 0.142 119.755 119.914 -0.502 0.000 2.732 317 V HA 0.513 4.651 4.120 0.031 0.000 0.310 317 V C -0.743 175.491 176.094 0.234 0.000 1.053 317 V CA -0.685 61.550 62.300 -0.109 0.000 0.957 317 V CB 1.528 33.369 31.823 0.029 0.000 1.018 317 V HN 0.628 nan 8.190 nan 0.000 0.452 318 Y N 0.794 121.281 120.300 0.311 0.000 2.480 318 Y HA 0.415 4.984 4.550 0.032 0.000 0.323 318 Y C -0.095 175.986 175.900 0.301 0.000 1.267 318 Y CA -0.747 57.552 58.100 0.332 0.000 1.336 318 Y CB 0.470 39.071 38.460 0.235 0.000 1.361 318 Y HN 0.557 nan 8.280 nan 0.000 0.518 319 Y N 1.947 122.478 120.300 0.385 0.000 2.436 319 Y HA 0.197 4.766 4.550 0.031 0.000 0.336 319 Y C -0.606 175.369 175.900 0.125 0.000 1.049 319 Y CA -1.299 56.934 58.100 0.222 0.000 1.294 319 Y CB 0.200 38.856 38.460 0.327 0.000 1.179 319 Y HN 0.533 nan 8.280 nan 0.000 0.520 320 D N 8.315 128.501 120.400 -0.357 0.000 2.460 320 D HA 0.373 5.031 4.640 0.031 0.000 0.232 320 D C -2.217 173.661 176.300 -0.702 0.000 1.079 320 D CA -2.375 51.380 54.000 -0.408 0.000 0.864 320 D CB 1.663 42.375 40.800 -0.146 0.000 1.048 320 D HN 0.277 nan 8.370 nan 0.000 0.523 321 P HA -0.143 nan 4.420 nan 0.000 0.222 321 P C 0.644 177.797 177.300 -0.245 0.000 1.142 321 P CA 0.927 63.688 63.100 -0.565 0.000 0.788 321 P CB 0.132 31.640 31.700 -0.319 0.000 0.767 322 S N -2.993 112.589 115.700 -0.198 0.000 2.605 322 S HA 0.184 4.672 4.470 0.031 0.000 0.217 322 S C 0.536 175.084 174.600 -0.088 0.000 0.958 322 S CA -0.100 58.035 58.200 -0.109 0.000 0.919 322 S CB -0.351 62.799 63.200 -0.083 0.000 0.780 322 S HN 0.090 nan 8.310 nan 0.000 0.507 323 K N 0.924 121.263 120.400 -0.102 0.000 2.443 323 K HA 0.419 4.758 4.320 0.031 0.000 0.251 323 K C -1.324 175.233 176.600 -0.070 0.000 0.972 323 K CA -0.976 55.267 56.287 -0.074 0.000 0.833 323 K CB 0.914 33.375 32.500 -0.065 0.000 1.317 323 K HN -0.027 nan 8.250 nan 0.000 0.441 324 D N 1.252 121.601 120.400 -0.086 0.000 2.419 324 D HA 0.013 4.672 4.640 0.031 0.000 0.236 324 D C -0.452 175.731 176.300 -0.195 0.000 1.165 324 D CA 0.476 54.401 54.000 -0.126 0.000 0.882 324 D CB 0.634 41.351 40.800 -0.138 0.000 1.201 324 D HN 0.210 nan 8.370 nan 0.000 0.443 325 L N 2.726 123.789 121.223 -0.267 0.000 2.298 325 L HA 0.428 4.787 4.340 0.031 0.000 0.284 325 L C -0.488 176.096 176.870 -0.478 0.000 1.013 325 L CA -0.501 54.078 54.840 -0.434 0.000 0.824 325 L CB 0.698 42.452 42.059 -0.509 0.000 1.221 325 L HN 0.188 nan 8.230 nan 0.000 0.418 326 I N 3.327 123.529 120.570 -0.615 0.000 2.689 326 I HA 0.692 4.881 4.170 0.031 0.000 0.299 326 I C -0.311 175.415 176.117 -0.652 0.000 1.059 326 I CA -0.610 60.290 61.300 -0.666 0.000 1.055 326 I CB 2.208 39.726 38.000 -0.804 0.000 1.243 326 I HN 0.555 nan 8.210 nan 0.000 0.425 327 A N 4.290 126.830 122.820 -0.466 0.000 2.385 327 A HA 0.586 4.925 4.320 0.031 0.000 0.290 327 A C -0.934 176.658 177.584 0.014 0.000 1.094 327 A CA -0.476 51.433 52.037 -0.213 0.000 0.729 327 A CB 1.285 20.112 19.000 -0.289 0.000 1.194 327 A HN 0.767 nan 8.150 nan 0.000 0.442 328 E N 2.512 122.809 120.200 0.161 0.000 2.191 328 E HA 0.705 5.073 4.350 0.031 0.000 0.274 328 E C -1.225 175.517 176.600 0.236 0.000 0.948 328 E CA -0.497 56.026 56.400 0.206 0.000 0.802 328 E CB 1.098 30.928 29.700 0.218 0.000 1.137 328 E HN 0.633 nan 8.360 nan 0.000 0.397 329 I N 2.862 123.568 120.570 0.227 0.000 2.608 329 I HA 0.282 4.471 4.170 0.031 0.000 0.295 329 I C -0.868 175.401 176.117 0.254 0.000 1.049 329 I CA -0.945 60.510 61.300 0.258 0.000 1.063 329 I CB 2.066 40.199 38.000 0.223 0.000 1.248 329 I HN 0.438 nan 8.210 nan 0.000 0.424 330 Q N 3.793 123.755 119.800 0.269 0.000 2.394 330 Q HA 0.387 4.745 4.340 0.031 0.000 0.273 330 Q C -0.762 175.349 176.000 0.185 0.000 1.089 330 Q CA -0.843 55.079 55.803 0.198 0.000 0.812 330 Q CB 2.434 31.240 28.738 0.112 0.000 1.353 330 Q HN 0.323 nan 8.270 nan 0.000 0.438 331 K N 1.950 122.351 120.400 0.002 0.000 2.206 331 K HA 0.092 4.430 4.320 0.031 0.000 0.268 331 K C -0.587 175.845 176.600 -0.280 0.000 1.111 331 K CA -0.071 55.956 56.287 -0.432 0.000 0.955 331 K CB 0.511 32.640 32.500 -0.617 0.000 1.406 331 K HN 0.615 nan 8.250 nan 0.000 0.427 332 Q N 3.721 123.386 119.800 -0.225 0.000 2.837 332 Q HA 0.131 4.490 4.340 0.031 0.000 0.235 332 Q C -0.212 175.687 176.000 -0.168 0.000 1.348 332 Q CA 0.278 56.005 55.803 -0.127 0.000 0.990 332 Q CB -0.090 28.616 28.738 -0.054 0.000 1.570 332 Q HN 0.933 nan 8.270 nan 0.000 0.575 333 G N 1.949 110.647 108.800 -0.170 0.000 2.781 333 G HA2 -0.289 3.690 3.960 0.031 0.000 0.683 333 G HA3 -0.289 3.690 3.960 0.031 0.000 0.683 333 G C -0.783 173.983 174.900 -0.223 0.000 1.390 333 G CA -0.480 44.534 45.100 -0.143 0.000 0.850 333 G HN 0.652 nan 8.290 nan 0.000 0.557 334 Q N 0.718 120.431 119.800 -0.145 0.000 2.255 334 Q HA 0.389 4.747 4.340 0.031 0.000 0.280 334 Q C 1.619 177.536 176.000 -0.137 0.000 1.068 334 Q CA 1.548 57.267 55.803 -0.140 0.000 0.911 334 Q CB -0.296 28.392 28.738 -0.084 0.000 1.157 334 Q HN 2.547 nan 8.270 nan 0.000 0.380 335 G N 3.253 111.951 108.800 -0.169 0.000 2.253 335 G HA2 -0.282 3.696 3.960 0.031 0.000 0.251 335 G HA3 -0.282 3.696 3.960 0.031 0.000 0.251 335 G C -0.127 174.741 174.900 -0.054 0.000 0.998 335 G CA 0.256 45.349 45.100 -0.013 0.000 0.621 335 G HN 0.615 nan 8.290 nan 0.000 0.524 336 Q N -0.894 118.729 119.800 -0.296 0.000 2.274 336 Q HA 0.626 4.985 4.340 0.031 0.000 0.260 336 Q C -1.060 174.661 176.000 -0.465 0.000 0.974 336 Q CA -0.663 55.038 55.803 -0.171 0.000 0.876 336 Q CB 1.319 30.007 28.738 -0.083 0.000 1.297 336 Q HN 0.391 nan 8.270 nan 0.000 0.446 337 W N 0.657 122.016 121.300 0.099 0.000 2.998 337 W HA 0.396 5.076 4.660 0.034 0.000 0.335 337 W C -0.599 175.964 176.519 0.074 0.000 1.110 337 W CA -0.658 56.744 57.345 0.094 0.000 1.230 337 W CB 1.754 31.292 29.460 0.130 0.000 1.405 337 W HN 0.450 nan 8.180 nan 0.000 0.493 338 T N 0.019 114.739 114.554 0.277 0.000 2.855 338 T HA 0.769 5.138 4.350 0.031 0.000 0.281 338 T C -1.163 173.670 174.700 0.222 0.000 1.007 338 T CA -0.696 61.495 62.100 0.152 0.000 1.009 338 T CB 1.462 70.372 68.868 0.070 0.000 0.983 338 T HN 0.411 nan 8.240 nan 0.000 0.455 339 Y N 0.074 120.375 120.300 0.002 0.000 2.524 339 Y HA 0.713 5.280 4.550 0.029 0.000 0.347 339 Y C -1.131 174.799 175.900 0.050 0.000 1.005 339 Y CA -1.357 56.764 58.100 0.034 0.000 1.025 339 Y CB 1.900 40.362 38.460 0.004 0.000 1.275 339 Y HN 0.769 nan 8.280 nan 0.000 0.460 340 Q N 4.191 124.050 119.800 0.099 0.000 2.263 340 Q HA 0.490 4.849 4.340 0.031 0.000 0.266 340 Q C -1.817 174.324 176.000 0.235 0.000 1.002 340 Q CA -0.605 55.247 55.803 0.081 0.000 0.790 340 Q CB 2.373 31.162 28.738 0.084 0.000 1.272 340 Q HN 0.947 nan 8.270 nan 0.000 0.435 341 I N 4.329 125.029 120.570 0.216 0.000 2.331 341 I HA 0.505 4.693 4.170 0.031 0.000 0.292 341 I C -0.720 175.478 176.117 0.135 0.000 0.998 341 I CA -0.921 60.449 61.300 0.117 0.000 1.267 341 I CB 0.509 38.607 38.000 0.164 0.000 1.386 341 I HN 0.671 nan 8.210 nan 0.000 0.476 342 Y N 3.123 123.378 120.300 -0.076 0.000 2.638 342 Y HA 0.473 5.041 4.550 0.030 0.000 0.335 342 Y C -0.170 175.653 175.900 -0.128 0.000 1.155 342 Y CA -0.983 57.073 58.100 -0.073 0.000 1.046 342 Y CB 1.073 39.490 38.460 -0.071 0.000 1.303 342 Y HN 0.479 nan 8.280 nan 0.000 0.460 343 Q N 0.037 119.833 119.800 -0.006 0.000 2.471 343 Q HA 0.282 4.640 4.340 0.031 0.000 0.241 343 Q C -0.594 175.451 176.000 0.076 0.000 0.886 343 Q CA 0.221 55.975 55.803 -0.083 0.000 0.953 343 Q CB 1.343 30.055 28.738 -0.043 0.000 1.108 343 Q HN 0.668 nan 8.270 nan 0.000 0.575 344 E N 1.761 122.068 120.200 0.180 0.000 2.187 344 E HA 0.311 4.679 4.350 0.031 0.000 0.268 344 E C -2.631 173.987 176.600 0.029 0.000 0.896 344 E CA -2.424 54.041 56.400 0.108 0.000 0.766 344 E CB 1.968 31.694 29.700 0.042 0.000 1.142 344 E HN -0.130 nan 8.360 nan 0.000 0.408 345 P HA -0.156 nan 4.420 nan 0.000 0.259 345 P C -0.551 176.325 177.300 -0.708 0.000 1.155 345 P CA 0.861 63.465 63.100 -0.827 0.000 0.759 345 P CB -0.034 31.217 31.700 -0.749 0.000 0.753 346 F N 0.697 120.427 119.950 -0.366 0.000 2.890 346 F HA -0.281 4.262 4.527 0.026 0.000 0.346 346 F C 0.652 176.375 175.800 -0.129 0.000 0.660 346 F CA 1.005 58.871 58.000 -0.223 0.000 1.091 346 F CB -2.113 36.791 39.000 -0.158 0.000 1.535 346 F HN 0.343 nan 8.300 nan 0.000 0.314 347 K N 1.733 122.122 120.400 -0.018 0.000 2.300 347 K HA 0.303 4.642 4.320 0.031 0.000 0.264 347 K C -0.082 176.575 176.600 0.096 0.000 1.083 347 K CA -0.488 55.819 56.287 0.032 0.000 0.958 347 K CB 0.489 33.010 32.500 0.034 0.000 1.318 347 K HN 0.014 nan 8.250 nan 0.000 0.448 348 N N 2.357 121.124 118.700 0.113 0.000 2.509 348 N HA 0.196 4.955 4.740 0.031 0.000 0.287 348 N C 0.734 176.466 175.510 0.370 0.000 1.121 348 N CA -0.305 52.883 53.050 0.231 0.000 0.977 348 N CB 1.387 40.002 38.487 0.215 0.000 1.167 348 N HN 0.270 nan 8.380 nan 0.000 0.476 349 L N 0.708 122.169 121.223 0.397 0.000 2.269 349 L HA 0.269 4.628 4.340 0.031 0.000 0.200 349 L C 0.835 177.969 176.870 0.440 0.000 1.069 349 L CA 1.005 56.139 54.840 0.490 0.000 0.804 349 L CB 0.029 42.336 42.059 0.413 0.000 0.987 349 L HN 0.477 nan 8.230 nan 0.000 0.468 350 K N -0.934 119.681 120.400 0.359 0.000 2.551 350 K HA 0.507 4.845 4.320 0.031 0.000 0.269 350 K C -1.373 175.299 176.600 0.119 0.000 0.949 350 K CA -0.399 56.040 56.287 0.253 0.000 0.849 350 K CB 2.004 34.667 32.500 0.271 0.000 1.411 350 K HN 0.040 nan 8.250 nan 0.000 0.432 351 T N -1.191 113.337 114.554 -0.043 0.000 2.838 351 T HA 0.925 5.293 4.350 0.031 0.000 0.292 351 T C -0.145 174.188 174.700 -0.612 0.000 1.113 351 T CA -0.543 61.355 62.100 -0.337 0.000 1.008 351 T CB 1.948 70.729 68.868 -0.145 0.000 1.259 351 T HN 0.826 nan 8.240 nan 0.000 0.520 352 G N 0.157 108.400 108.800 -0.928 0.000 2.316 352 G HA2 0.546 4.525 3.960 0.031 0.000 0.296 352 G HA3 0.546 4.525 3.960 0.031 0.000 0.296 352 G C -2.216 172.378 174.900 -0.510 0.000 1.399 352 G CA -0.868 43.830 45.100 -0.669 0.000 0.833 352 G HN 0.999 nan 8.290 nan 0.000 0.565 353 K N -0.831 119.458 120.400 -0.185 0.000 2.502 353 K HA 0.716 5.055 4.320 0.031 0.000 0.257 353 K C -1.894 174.697 176.600 -0.015 0.000 0.938 353 K CA -1.081 55.169 56.287 -0.063 0.000 0.819 353 K CB 2.285 34.794 32.500 0.016 0.000 1.333 353 K HN 0.366 nan 8.250 nan 0.000 0.434 354 Y N 1.075 121.536 120.300 0.268 0.000 2.328 354 Y HA 0.433 5.001 4.550 0.030 0.000 0.337 354 Y C 0.543 176.550 175.900 0.178 0.000 1.008 354 Y CA -0.924 57.296 58.100 0.199 0.000 1.129 354 Y CB 1.686 40.253 38.460 0.179 0.000 1.185 354 Y HN 0.861 nan 8.280 nan 0.000 0.476 355 A N 3.220 126.214 122.820 0.290 0.000 2.507 355 A HA 0.209 4.548 4.320 0.031 0.000 0.235 355 A C 0.475 178.164 177.584 0.174 0.000 1.070 355 A CA -0.538 51.606 52.037 0.179 0.000 0.768 355 A CB -0.009 19.067 19.000 0.128 0.000 1.011 355 A HN 0.815 nan 8.150 nan 0.000 0.502 356 R N 2.211 122.780 120.500 0.116 0.000 2.483 356 R HA 0.038 4.397 4.340 0.031 0.000 0.329 356 R C -0.047 176.311 176.300 0.097 0.000 0.961 356 R CA 0.384 56.541 56.100 0.095 0.000 1.041 356 R CB -0.168 30.161 30.300 0.048 0.000 0.930 356 R HN 0.572 nan 8.270 nan 0.000 0.413 357 M N 6.006 125.677 119.600 0.118 0.000 2.557 357 M HA 0.147 4.645 4.480 0.031 0.000 0.328 357 M C -0.461 175.883 176.300 0.073 0.000 1.423 357 M CA 0.039 55.391 55.300 0.086 0.000 1.418 357 M CB -0.199 32.449 32.600 0.081 0.000 1.381 357 M HN 0.569 nan 8.290 nan 0.000 0.467 358 R N 1.903 122.438 120.500 0.059 0.000 2.316 358 R HA 0.499 4.857 4.340 0.031 0.000 0.314 358 R C 0.389 176.724 176.300 0.057 0.000 1.069 358 R CA 0.051 56.183 56.100 0.053 0.000 0.959 358 R CB 0.499 30.825 30.300 0.042 0.000 0.987 358 R HN 0.857 nan 8.270 nan 0.000 0.446 359 G N 0.426 109.268 108.800 0.069 0.000 2.721 359 G HA2 0.413 4.392 3.960 0.031 0.000 0.296 359 G HA3 0.413 4.392 3.960 0.031 0.000 0.296 359 G C 0.168 175.138 174.900 0.117 0.000 1.383 359 G CA -0.049 45.099 45.100 0.080 0.000 0.788 359 G HN 0.525 nan 8.290 nan 0.000 0.500 360 A N -0.524 122.386 122.820 0.150 0.000 1.859 360 A HA 0.226 4.564 4.320 0.031 0.000 0.218 360 A C 0.959 178.784 177.584 0.403 0.000 1.209 360 A CA 2.501 54.704 52.037 0.277 0.000 0.639 360 A CB -1.063 18.158 19.000 0.368 0.000 0.835 360 A HN 1.856 nan 8.150 nan 0.000 0.450 361 H N -4.446 114.694 119.070 0.116 0.000 3.159 361 H HA 0.552 5.126 4.556 0.030 0.000 0.313 361 H C -0.640 174.788 175.328 0.168 0.000 1.071 361 H CA -0.450 55.682 56.048 0.140 0.000 1.451 361 H CB 0.403 30.261 29.762 0.159 0.000 2.075 361 H HN 0.317 nan 8.280 nan 0.000 0.443 362 T N 0.967 115.621 114.554 0.168 0.000 2.626 362 T HA 0.562 4.930 4.350 0.031 0.000 0.299 362 T C -0.783 174.017 174.700 0.167 0.000 1.181 362 T CA -0.857 61.331 62.100 0.146 0.000 1.053 362 T CB 1.346 70.274 68.868 0.101 0.000 1.566 362 T HN 0.907 nan 8.240 nan 0.000 0.486 363 N N -1.360 117.415 118.700 0.125 0.000 2.610 363 N HA 0.453 5.212 4.740 0.031 0.000 0.264 363 N C -0.391 175.136 175.510 0.028 0.000 1.348 363 N CA -0.729 52.376 53.050 0.092 0.000 0.819 363 N CB 0.904 39.441 38.487 0.085 0.000 1.521 363 N HN 0.364 nan 8.380 nan 0.000 0.497 364 D N 0.044 120.491 120.400 0.079 0.000 2.103 364 D HA -0.146 4.513 4.640 0.031 0.000 0.190 364 D C 1.738 178.006 176.300 -0.054 0.000 0.997 364 D CA 1.673 55.761 54.000 0.148 0.000 0.833 364 D CB -0.404 40.508 40.800 0.188 0.000 0.961 364 D HN 0.380 nan 8.370 nan 0.000 0.447 365 V N 0.758 120.434 119.914 -0.397 0.000 2.282 365 V HA -0.297 3.841 4.120 0.031 0.000 0.249 365 V C 2.325 177.927 176.094 -0.819 0.000 1.057 365 V CA 1.917 63.762 62.300 -0.759 0.000 1.032 365 V CB -0.576 30.401 31.823 -1.409 0.000 0.645 365 V HN 0.120 nan 8.190 nan 0.000 0.447 366 K N 0.355 120.285 120.400 -0.784 0.000 2.026 366 K HA -0.175 4.163 4.320 0.031 0.000 0.208 366 K C 2.209 178.655 176.600 -0.257 0.000 1.048 366 K CA 1.619 57.682 56.287 -0.372 0.000 0.929 366 K CB -0.510 31.944 32.500 -0.076 0.000 0.713 366 K HN 0.495 nan 8.250 nan 0.000 0.439 367 Q N -0.118 119.578 119.800 -0.173 0.000 2.170 367 Q HA -0.123 4.236 4.340 0.031 0.000 0.203 367 Q C 2.036 177.711 176.000 -0.542 0.000 0.976 367 Q CA 1.251 56.983 55.803 -0.117 0.000 0.858 367 Q CB -0.084 28.802 28.738 0.247 0.000 0.907 367 Q HN 0.403 nan 8.270 nan 0.000 0.433 368 L N -0.147 120.653 121.223 -0.704 0.000 2.023 368 L HA -0.173 4.186 4.340 0.031 0.000 0.205 368 L C 2.205 178.566 176.870 -0.848 0.000 1.073 368 L CA 1.323 55.447 54.840 -1.193 0.000 0.745 368 L CB -0.485 41.105 42.059 -0.782 0.000 0.900 368 L HN 0.208 nan 8.230 nan 0.000 0.435 369 T N 0.051 114.240 114.554 -0.607 0.000 2.624 369 T HA -0.291 4.078 4.350 0.031 0.000 0.268 369 T C 1.605 176.042 174.700 -0.439 0.000 1.041 369 T CA 2.195 64.010 62.100 -0.475 0.000 1.159 369 T CB -0.193 68.543 68.868 -0.221 0.000 0.863 369 T HN 0.437 nan 8.240 nan 0.000 0.434 370 E N 0.523 120.495 120.200 -0.380 0.000 2.051 370 E HA -0.081 4.288 4.350 0.031 0.000 0.192 370 E C 2.546 178.883 176.600 -0.439 0.000 0.991 370 E CA 1.010 57.206 56.400 -0.339 0.000 0.799 370 E CB -0.273 29.271 29.700 -0.259 0.000 0.748 370 E HN 0.484 nan 8.360 nan 0.000 0.449 371 A N 0.881 123.366 122.820 -0.558 0.000 1.892 371 A HA -0.210 4.128 4.320 0.031 0.000 0.218 371 A C 2.520 179.870 177.584 -0.390 0.000 1.188 371 A CA 1.567 53.314 52.037 -0.484 0.000 0.631 371 A CB -0.906 17.693 19.000 -0.668 0.000 0.822 371 A HN 0.148 nan 8.150 nan 0.000 0.447 372 V N 0.788 120.375 119.914 -0.545 0.000 2.332 372 V HA -0.349 3.790 4.120 0.031 0.000 0.248 372 V C 2.889 178.726 176.094 -0.429 0.000 1.055 372 V CA 2.601 64.511 62.300 -0.650 0.000 1.038 372 V CB -0.929 30.286 31.823 -1.013 0.000 0.651 372 V HN 0.926 nan 8.190 nan 0.000 0.450 373 Q N 0.852 120.429 119.800 -0.370 0.000 2.119 373 Q HA -0.205 4.153 4.340 0.031 0.000 0.201 373 Q C 1.980 177.859 176.000 -0.202 0.000 0.972 373 Q CA 1.961 57.621 55.803 -0.238 0.000 0.847 373 Q CB -0.539 28.081 28.738 -0.197 0.000 0.903 373 Q HN 0.527 nan 8.270 nan 0.000 0.433 374 K N 0.255 120.481 120.400 -0.291 0.000 2.026 374 K HA -0.076 4.263 4.320 0.031 0.000 0.208 374 K C 2.125 178.620 176.600 -0.175 0.000 1.048 374 K CA 1.722 57.811 56.287 -0.330 0.000 0.929 374 K CB -0.281 31.769 32.500 -0.749 0.000 0.713 374 K HN 0.253 nan 8.250 nan 0.000 0.439 375 I N 0.779 121.275 120.570 -0.123 0.000 2.099 375 I HA -0.329 3.860 4.170 0.031 0.000 0.239 375 I C 2.276 178.408 176.117 0.026 0.000 1.066 375 I CA 1.500 62.756 61.300 -0.073 0.000 1.324 375 I CB -0.536 37.457 38.000 -0.012 0.000 1.037 375 I HN 0.208 nan 8.210 nan 0.000 0.401 376 T N -0.080 114.533 114.554 0.098 0.000 2.624 376 T HA -0.251 4.117 4.350 0.031 0.000 0.268 376 T C 1.902 176.617 174.700 0.025 0.000 1.041 376 T CA 2.286 64.451 62.100 0.108 0.000 1.159 376 T CB -0.514 68.410 68.868 0.093 0.000 0.863 376 T HN 0.380 nan 8.240 nan 0.000 0.434 377 T N 1.213 115.752 114.554 -0.026 0.000 2.665 377 T HA -0.152 4.217 4.350 0.031 0.000 0.268 377 T C 1.942 176.602 174.700 -0.065 0.000 1.035 377 T CA 1.619 63.692 62.100 -0.046 0.000 1.151 377 T CB -0.330 68.493 68.868 -0.075 0.000 0.862 377 T HN 0.516 nan 8.240 nan 0.000 0.438 378 E N 0.265 120.416 120.200 -0.082 0.000 2.085 378 E HA -0.132 4.237 4.350 0.031 0.000 0.194 378 E C 2.429 178.927 176.600 -0.171 0.000 0.994 378 E CA 1.285 57.608 56.400 -0.129 0.000 0.801 378 E CB -0.007 29.627 29.700 -0.111 0.000 0.743 378 E HN 0.405 nan 8.360 nan 0.000 0.453 379 S N 0.823 116.491 115.700 -0.053 0.000 2.348 379 S HA -0.165 4.323 4.470 0.031 0.000 0.221 379 S C 1.954 176.566 174.600 0.020 0.000 1.033 379 S CA 0.932 59.171 58.200 0.065 0.000 1.010 379 S CB -0.203 63.121 63.200 0.207 0.000 0.891 379 S HN 0.269 nan 8.310 nan 0.000 0.442 380 I N 1.674 122.252 120.570 0.014 0.000 2.194 380 I HA -0.145 4.043 4.170 0.031 0.000 0.246 380 I C 2.309 178.399 176.117 -0.045 0.000 1.093 380 I CA 1.159 62.466 61.300 0.011 0.000 1.355 380 I CB -1.523 36.483 38.000 0.011 0.000 1.046 380 I HN 0.159 nan 8.210 nan 0.000 0.413 381 V N 0.801 120.651 119.914 -0.107 0.000 2.270 381 V HA -0.226 3.913 4.120 0.031 0.000 0.245 381 V C 2.484 178.435 176.094 -0.238 0.000 1.043 381 V CA 1.301 63.516 62.300 -0.142 0.000 1.014 381 V CB -0.348 31.385 31.823 -0.150 0.000 0.645 381 V HN 0.196 nan 8.190 nan 0.000 0.447 382 I N -1.298 119.001 120.570 -0.451 0.000 2.252 382 I HA -0.163 4.026 4.170 0.031 0.000 0.245 382 I C 1.855 177.491 176.117 -0.802 0.000 1.102 382 I CA 1.728 62.546 61.300 -0.805 0.000 1.385 382 I CB -0.834 36.252 38.000 -1.524 0.000 1.064 382 I HN 0.481 nan 8.210 nan 0.000 0.414 383 W N 0.076 121.275 121.300 -0.168 0.000 2.518 383 W HA 0.412 5.090 4.660 0.030 0.000 0.352 383 W C 1.326 177.795 176.519 -0.082 0.000 0.952 383 W CA 0.333 57.550 57.345 -0.213 0.000 1.624 383 W CB -0.579 28.581 29.460 -0.500 0.000 1.135 383 W HN 0.326 nan 8.180 nan 0.000 0.540 384 G N 2.459 111.320 108.800 0.101 0.000 2.296 384 G HA2 -0.328 3.651 3.960 0.031 0.000 0.282 384 G HA3 -0.328 3.651 3.960 0.031 0.000 0.282 384 G C 0.149 175.115 174.900 0.110 0.000 1.014 384 G CA 0.963 46.116 45.100 0.089 0.000 0.812 384 G HN 0.266 nan 8.290 nan 0.000 0.508 385 K N -1.071 119.409 120.400 0.133 0.000 2.533 385 K HA 0.633 4.972 4.320 0.031 0.000 0.272 385 K C -0.167 176.481 176.600 0.081 0.000 0.985 385 K CA -0.314 56.030 56.287 0.095 0.000 0.876 385 K CB 1.743 34.287 32.500 0.073 0.000 1.452 385 K HN 0.291 nan 8.250 nan 0.000 0.439 386 T N -0.661 113.911 114.554 0.030 0.000 2.859 386 T HA 0.580 4.949 4.350 0.031 0.000 0.281 386 T C -2.640 171.975 174.700 -0.140 0.000 1.005 386 T CA -2.008 60.091 62.100 -0.002 0.000 1.025 386 T CB 1.433 70.338 68.868 0.061 0.000 0.977 386 T HN 0.112 nan 8.240 nan 0.000 0.458 387 P HA 0.338 nan 4.420 nan 0.000 0.276 387 P C -0.686 176.247 177.300 -0.612 0.000 1.244 387 P CA -0.821 61.956 63.100 -0.539 0.000 0.801 387 P CB 0.487 31.753 31.700 -0.723 0.000 1.006 388 K N 1.716 121.859 120.400 -0.428 0.000 2.322 388 K HA 0.292 4.631 4.320 0.031 0.000 0.283 388 K C -0.448 175.951 176.600 -0.334 0.000 1.042 388 K CA -0.002 56.134 56.287 -0.252 0.000 0.958 388 K CB 0.089 32.485 32.500 -0.174 0.000 0.984 388 K HN 0.309 nan 8.250 nan 0.000 0.473 389 F N 1.890 121.815 119.950 -0.041 0.000 2.385 389 F HA 0.252 4.796 4.527 0.028 0.000 0.336 389 F C 0.671 176.514 175.800 0.072 0.000 1.100 389 F CA -0.410 57.582 58.000 -0.014 0.000 1.116 389 F CB 1.226 40.185 39.000 -0.068 0.000 1.166 389 F HN 0.213 nan 8.300 nan 0.000 0.511 390 K N 4.817 125.371 120.400 0.257 0.000 2.449 390 K HA 0.542 4.880 4.320 0.031 0.000 0.257 390 K C -1.398 175.346 176.600 0.240 0.000 0.989 390 K CA -0.344 56.070 56.287 0.212 0.000 0.916 390 K CB 1.034 33.606 32.500 0.119 0.000 1.136 390 K HN 0.525 nan 8.250 nan 0.000 0.439 391 L N 4.677 126.089 121.223 0.316 0.000 2.365 391 L HA 0.451 4.809 4.340 0.031 0.000 0.273 391 L C -2.020 175.061 176.870 0.351 0.000 1.000 391 L CA -2.171 52.797 54.840 0.213 0.000 0.819 391 L CB 2.023 44.019 42.059 -0.105 0.000 1.284 391 L HN 0.398 nan 8.230 nan 0.000 0.418 392 P HA 0.172 nan 4.420 nan 0.000 0.226 392 P C -0.643 176.865 177.300 0.346 0.000 1.783 392 P CA 0.425 63.736 63.100 0.352 0.000 0.980 392 P CB 0.190 32.026 31.700 0.227 0.000 1.967 393 I N -0.818 120.011 120.570 0.432 0.000 2.731 393 I HA 0.194 4.383 4.170 0.031 0.000 0.289 393 I C -0.862 175.219 176.117 -0.059 0.000 1.399 393 I CA -0.810 60.548 61.300 0.096 0.000 1.048 393 I CB 2.543 40.527 38.000 -0.027 0.000 1.345 393 I HN -0.122 nan 8.210 nan 0.000 0.425 394 Q N 5.455 124.992 119.800 -0.439 0.000 2.392 394 Q HA 0.151 4.509 4.340 0.031 0.000 0.262 394 Q C 0.591 176.626 176.000 0.059 0.000 1.003 394 Q CA 0.021 55.487 55.803 -0.561 0.000 0.888 394 Q CB 1.355 29.831 28.738 -0.437 0.000 1.260 394 Q HN 0.585 nan 8.270 nan 0.000 0.435 395 K N 1.884 122.356 120.400 0.121 0.000 2.211 395 K HA -0.182 4.157 4.320 0.031 0.000 0.203 395 K C 1.372 178.161 176.600 0.315 0.000 1.050 395 K CA 0.986 57.482 56.287 0.349 0.000 0.945 395 K CB 0.242 32.784 32.500 0.069 0.000 0.732 395 K HN 0.470 nan 8.250 nan 0.000 0.451 396 E N 0.125 120.404 120.200 0.131 0.000 2.150 396 E HA -0.096 4.272 4.350 0.031 0.000 0.193 396 E C 1.731 178.399 176.600 0.113 0.000 0.985 396 E CA 1.324 57.782 56.400 0.096 0.000 0.814 396 E CB -0.119 29.594 29.700 0.022 0.000 0.752 396 E HN 0.217 nan 8.360 nan 0.000 0.466 397 T N -0.118 114.507 114.554 0.118 0.000 2.812 397 T HA -0.126 4.243 4.350 0.031 0.000 0.264 397 T C 1.457 176.302 174.700 0.241 0.000 1.042 397 T CA 0.914 63.082 62.100 0.113 0.000 1.140 397 T CB -0.471 68.420 68.868 0.039 0.000 0.870 397 T HN 0.409 nan 8.240 nan 0.000 0.445 398 W N 2.201 123.595 121.300 0.157 0.000 2.332 398 W HA -0.206 4.471 4.660 0.028 0.000 0.321 398 W C 2.134 178.898 176.519 0.409 0.000 1.219 398 W CA 1.675 59.186 57.345 0.275 0.000 1.277 398 W CB -0.235 29.436 29.460 0.351 0.000 1.161 398 W HN 0.232 nan 8.180 nan 0.000 0.476 399 E N 0.017 120.393 120.200 0.293 0.000 2.160 399 E HA -0.192 4.176 4.350 0.031 0.000 0.195 399 E C 2.122 178.606 176.600 -0.193 0.000 0.991 399 E CA 2.606 59.030 56.400 0.040 0.000 0.810 399 E CB -0.461 29.329 29.700 0.151 0.000 0.742 399 E HN 0.089 nan 8.360 nan 0.000 0.466 400 T N -0.734 113.794 114.554 -0.043 0.000 2.770 400 T HA -0.118 4.251 4.350 0.031 0.000 0.263 400 T C 1.116 175.777 174.700 -0.065 0.000 1.039 400 T CA 1.166 63.229 62.100 -0.062 0.000 1.142 400 T CB -0.444 68.433 68.868 0.016 0.000 0.868 400 T HN 0.391 nan 8.240 nan 0.000 0.435 401 W N 1.897 123.081 121.300 -0.193 0.000 2.376 401 W HA -0.066 4.616 4.660 0.037 0.000 0.324 401 W C 2.374 178.728 176.519 -0.274 0.000 1.191 401 W CA 1.246 58.474 57.345 -0.195 0.000 1.282 401 W CB -0.796 28.568 29.460 -0.161 0.000 1.185 401 W HN 0.429 nan 8.180 nan 0.000 0.458 402 W N 0.788 121.841 121.300 -0.413 0.000 2.304 402 W HA -0.293 4.384 4.660 0.028 0.000 0.315 402 W C 1.564 177.794 176.519 -0.482 0.000 1.233 402 W CA 2.027 58.945 57.345 -0.712 0.000 1.261 402 W CB -1.651 27.120 29.460 -1.149 0.000 1.150 402 W HN -0.057 nan 8.180 nan 0.000 0.494 403 T N 0.905 114.624 114.554 -1.391 0.000 3.025 403 T HA -0.183 4.186 4.350 0.031 0.000 0.270 403 T C 1.133 175.429 174.700 -0.673 0.000 1.126 403 T CA 2.109 63.352 62.100 -1.429 0.000 1.105 403 T CB -0.170 67.983 68.868 -1.191 0.000 0.884 403 T HN 0.167 nan 8.240 nan 0.000 0.522 404 E N -1.180 118.729 120.200 -0.485 0.000 2.508 404 E HA 0.264 4.632 4.350 0.031 0.000 0.217 404 E C -0.367 176.087 176.600 -0.243 0.000 0.896 404 E CA -0.333 55.887 56.400 -0.299 0.000 1.118 404 E CB 0.189 29.760 29.700 -0.215 0.000 1.133 404 E HN 0.458 nan 8.360 nan 0.000 0.526 405 Y N 1.335 121.291 120.300 -0.574 0.000 2.578 405 Y HA -0.118 4.452 4.550 0.034 0.000 0.339 405 Y C 1.320 177.008 175.900 -0.353 0.000 1.231 405 Y CA 0.102 57.831 58.100 -0.619 0.000 1.461 405 Y CB 0.429 38.149 38.460 -1.232 0.000 1.323 405 Y HN 0.221 nan 8.280 nan 0.000 0.590 406 W N 4.198 125.060 121.300 -0.730 0.000 2.465 406 W HA -0.039 4.639 4.660 0.030 0.000 0.268 406 W C -0.419 175.854 176.519 -0.411 0.000 1.242 406 W CA 0.488 57.524 57.345 -0.515 0.000 1.248 406 W CB -0.275 28.879 29.460 -0.509 0.000 1.118 406 W HN 0.571 nan 8.180 nan 0.000 0.587 407 Q N 1.328 120.158 119.800 -1.617 0.000 2.274 407 Q HA 0.534 4.892 4.340 0.031 0.000 0.260 407 Q C -0.389 175.355 176.000 -0.426 0.000 0.974 407 Q CA -0.516 54.518 55.803 -1.281 0.000 0.876 407 Q CB 2.003 29.658 28.738 -1.805 0.000 1.297 407 Q HN 0.039 nan 8.270 nan 0.000 0.446 408 A N 2.699 125.361 122.820 -0.262 0.000 2.492 408 A HA 0.397 4.735 4.320 0.031 0.000 0.254 408 A C -0.189 177.376 177.584 -0.032 0.000 1.091 408 A CA 0.368 52.354 52.037 -0.085 0.000 0.768 408 A CB 0.570 19.529 19.000 -0.068 0.000 1.028 408 A HN 0.649 nan 8.150 nan 0.000 0.498 409 T N 1.647 116.235 114.554 0.057 0.000 2.868 409 T HA 0.595 4.964 4.350 0.031 0.000 0.306 409 T C -1.861 172.991 174.700 0.253 0.000 1.224 409 T CA -0.279 61.915 62.100 0.158 0.000 1.012 409 T CB 0.846 69.869 68.868 0.257 0.000 1.221 409 T HN 1.004 nan 8.240 nan 0.000 0.499 410 W N 3.459 124.784 121.300 0.042 0.000 3.146 410 W HA 0.748 5.429 4.660 0.034 0.000 0.319 410 W C -2.512 173.931 176.519 -0.127 0.000 1.258 410 W CA -0.955 56.388 57.345 -0.004 0.000 1.189 410 W CB 1.040 30.427 29.460 -0.122 0.000 1.412 410 W HN 0.650 nan 8.180 nan 0.000 0.567 411 I N 5.198 125.142 120.570 -1.043 0.000 2.512 411 I HA 0.264 4.453 4.170 0.031 0.000 0.287 411 I C -1.947 173.123 176.117 -1.744 0.000 1.069 411 I CA -2.013 58.482 61.300 -1.342 0.000 1.056 411 I CB 2.113 39.169 38.000 -1.574 0.000 1.229 411 I HN 0.089 nan 8.210 nan 0.000 0.429 412 P HA -0.086 nan 4.420 nan 0.000 0.278 412 P C -0.207 176.888 177.300 -0.342 0.000 1.268 412 P CA -0.242 62.218 63.100 -1.066 0.000 0.813 412 P CB 0.366 31.849 31.700 -0.361 0.000 1.180 413 E N 0.856 121.036 120.200 -0.033 0.000 2.465 413 E HA -0.028 4.341 4.350 0.031 0.000 0.260 413 E C -0.893 175.827 176.600 0.200 0.000 0.980 413 E CA 0.430 56.878 56.400 0.080 0.000 0.927 413 E CB 0.083 29.821 29.700 0.062 0.000 0.934 413 E HN 0.384 nan 8.360 nan 0.000 0.459 414 W N 3.450 124.700 121.300 -0.083 0.000 2.988 414 W HA 0.628 5.302 4.660 0.024 0.000 0.355 414 W C -1.492 175.011 176.519 -0.027 0.000 1.233 414 W CA -0.908 56.407 57.345 -0.050 0.000 1.176 414 W CB 0.661 30.026 29.460 -0.159 0.000 1.477 414 W HN 0.526 nan 8.180 nan 0.000 0.582 415 E N 1.315 121.568 120.200 0.090 0.000 2.321 415 E HA 0.358 4.727 4.350 0.031 0.000 0.278 415 E C -2.016 174.693 176.600 0.182 0.000 0.902 415 E CA -0.710 55.608 56.400 -0.137 0.000 0.758 415 E CB 2.727 32.392 29.700 -0.058 0.000 1.213 415 E HN 0.289 nan 8.360 nan 0.000 0.426 416 F N 4.559 124.456 119.950 -0.088 0.000 2.443 416 F HA 0.449 4.983 4.527 0.011 0.000 0.353 416 F C -1.140 174.726 175.800 0.110 0.000 1.101 416 F CA -0.264 57.838 58.000 0.170 0.000 1.226 416 F CB 1.184 40.246 39.000 0.103 0.000 1.140 416 F HN 0.152 nan 8.300 nan 0.000 0.557 417 V N 7.101 126.661 119.914 -0.590 0.000 2.577 417 V HA 0.323 4.461 4.120 0.031 0.000 0.303 417 V C -0.923 174.650 176.094 -0.869 0.000 1.042 417 V CA -0.844 61.057 62.300 -0.665 0.000 0.872 417 V CB 1.480 33.192 31.823 -0.185 0.000 0.998 417 V HN 0.841 nan 8.190 nan 0.000 0.423 418 N N 4.291 122.472 118.700 -0.866 0.000 2.739 418 N HA 0.239 4.998 4.740 0.031 0.000 0.266 418 N C -0.459 175.009 175.510 -0.069 0.000 1.168 418 N CA 0.123 52.994 53.050 -0.298 0.000 1.055 418 N CB 0.279 38.718 38.487 -0.080 0.000 1.393 418 N HN 0.727 nan 8.380 nan 0.000 0.514 419 T N 4.077 118.634 114.554 0.005 0.000 3.241 419 T HA 0.306 4.675 4.350 0.031 0.000 0.387 419 T C -2.462 172.278 174.700 0.068 0.000 1.451 419 T CA -1.027 61.092 62.100 0.032 0.000 1.363 419 T CB 1.169 70.055 68.868 0.030 0.000 1.074 419 T HN 0.292 nan 8.240 nan 0.000 0.598 420 P HA 0.072 nan 4.420 nan 0.000 0.267 420 P C -2.190 175.137 177.300 0.044 0.000 1.195 420 P CA -0.826 62.312 63.100 0.063 0.000 0.773 420 P CB -0.115 31.616 31.700 0.052 0.000 0.837 421 P HA 0.100 nan 4.420 nan 0.000 0.271 421 P C -0.600 176.724 177.300 0.040 0.000 1.220 421 P CA 0.295 63.412 63.100 0.027 0.000 0.768 421 P CB 0.582 32.290 31.700 0.012 0.000 0.848 422 L N 3.314 124.561 121.223 0.040 0.000 2.371 422 L HA 0.232 4.590 4.340 0.031 0.000 0.272 422 L C 0.984 177.839 176.870 -0.025 0.000 1.124 422 L CA -0.930 53.946 54.840 0.060 0.000 0.816 422 L CB 1.420 43.518 42.059 0.066 0.000 1.129 422 L HN 0.284 nan 8.230 nan 0.000 0.448 423 V N 1.642 121.557 119.914 0.001 0.000 2.546 423 V HA 0.558 4.697 4.120 0.031 0.000 0.284 423 V C -0.241 175.760 176.094 -0.155 0.000 1.050 423 V CA -0.413 61.855 62.300 -0.054 0.000 0.981 423 V CB 1.166 33.038 31.823 0.082 0.000 0.990 423 V HN 0.954 nan 8.190 nan 0.000 0.474 424 K N 4.329 124.540 120.400 -0.315 0.000 2.367 424 K HA 0.683 5.021 4.320 0.031 0.000 0.272 424 K C -1.364 174.987 176.600 -0.415 0.000 1.046 424 K CA -1.169 54.918 56.287 -0.333 0.000 0.895 424 K CB 1.785 34.066 32.500 -0.365 0.000 1.512 424 K HN 0.559 nan 8.250 nan 0.000 0.433 425 L N 2.244 123.297 121.223 -0.284 0.000 2.283 425 L HA 0.234 4.592 4.340 0.031 0.000 0.287 425 L C 0.074 176.823 176.870 -0.202 0.000 1.073 425 L CA -0.603 54.120 54.840 -0.195 0.000 0.822 425 L CB 0.129 42.149 42.059 -0.065 0.000 1.186 425 L HN 0.669 nan 8.230 nan 0.000 0.436 426 W N 3.539 124.782 121.300 -0.097 0.000 2.424 426 W HA -0.135 4.544 4.660 0.033 0.000 0.264 426 W C 0.396 176.986 176.519 0.119 0.000 1.229 426 W CA 0.405 57.751 57.345 0.001 0.000 1.208 426 W CB -0.287 29.196 29.460 0.038 0.000 1.127 426 W HN 0.561 nan 8.180 nan 0.000 0.588 427 Y N -3.907 116.533 120.300 0.234 0.000 2.852 427 Y HA 0.503 5.071 4.550 0.030 0.000 0.350 427 Y C -1.389 174.598 175.900 0.145 0.000 1.272 427 Y CA -2.505 55.694 58.100 0.165 0.000 1.086 427 Y CB 0.324 38.882 38.460 0.163 0.000 1.408 427 Y HN -0.141 nan 8.280 nan 0.000 0.447 428 Q N 1.760 121.823 119.800 0.437 0.000 2.334 428 Q HA 0.484 4.842 4.340 0.031 0.000 0.249 428 Q C -1.658 174.532 176.000 0.317 0.000 0.909 428 Q CA -0.636 55.347 55.803 0.300 0.000 0.823 428 Q CB 2.662 31.497 28.738 0.161 0.000 1.353 428 Q HN 0.699 nan 8.270 nan 0.000 0.433 429 L N 2.568 123.988 121.223 0.329 0.000 2.490 429 L HA 0.071 4.430 4.340 0.031 0.000 0.274 429 L C 0.730 177.717 176.870 0.195 0.000 1.201 429 L CA -0.099 54.869 54.840 0.214 0.000 0.869 429 L CB 0.287 42.441 42.059 0.160 0.000 1.123 429 L HN 0.457 nan 8.230 nan 0.000 0.484 430 E N 2.355 122.690 120.200 0.225 0.000 2.467 430 E HA -0.103 4.265 4.350 0.031 0.000 0.264 430 E C 0.500 177.275 176.600 0.291 0.000 1.020 430 E CA 0.125 56.672 56.400 0.245 0.000 0.945 430 E CB 0.599 30.453 29.700 0.257 0.000 0.942 430 E HN 0.320 nan 8.360 nan 0.000 0.449 431 K N 0.931 121.432 120.400 0.169 0.000 2.167 431 K HA -0.010 4.328 4.320 0.031 0.000 0.203 431 K C 0.247 176.932 176.600 0.143 0.000 1.052 431 K CA 1.091 57.464 56.287 0.144 0.000 0.956 431 K CB 0.433 32.972 32.500 0.064 0.000 0.735 431 K HN 0.315 nan 8.250 nan 0.000 0.451 432 E N -0.683 119.500 120.200 -0.029 0.000 2.369 432 E HA 0.340 4.708 4.350 0.031 0.000 0.270 432 E C -2.683 173.413 176.600 -0.840 0.000 0.909 432 E CA -2.613 53.587 56.400 -0.333 0.000 0.775 432 E CB 1.369 30.959 29.700 -0.184 0.000 1.270 432 E HN -0.239 nan 8.360 nan 0.000 0.445 433 P HA 0.074 nan 4.420 nan 0.000 0.267 433 P C -0.324 176.745 177.300 -0.384 0.000 1.200 433 P CA 0.334 62.803 63.100 -1.051 0.000 0.772 433 P CB 0.337 31.701 31.700 -0.559 0.000 0.855 434 I N 1.989 122.456 120.570 -0.173 0.000 2.371 434 I HA 0.095 4.283 4.170 0.031 0.000 0.290 434 I C 0.164 176.260 176.117 -0.035 0.000 1.028 434 I CA -0.654 60.608 61.300 -0.063 0.000 1.345 434 I CB 0.752 38.756 38.000 0.006 0.000 1.407 434 I HN 0.004 nan 8.210 nan 0.000 0.501 435 V N 6.802 126.697 119.914 -0.032 0.000 2.508 435 V HA 0.388 4.527 4.120 0.031 0.000 0.281 435 V C 1.141 177.239 176.094 0.008 0.000 1.041 435 V CA 1.124 63.416 62.300 -0.013 0.000 1.016 435 V CB 0.269 32.083 31.823 -0.015 0.000 0.984 435 V HN 1.174 nan 8.190 nan 0.000 0.478 436 G N 4.118 112.930 108.800 0.019 0.000 2.659 436 G HA2 -0.156 3.823 3.960 0.031 0.000 0.212 436 G HA3 -0.156 3.823 3.960 0.031 0.000 0.212 436 G C 0.659 175.586 174.900 0.045 0.000 1.226 436 G CA 0.165 45.283 45.100 0.029 0.000 0.739 436 G HN 1.537 nan 8.290 nan 0.000 0.528 437 A N 1.050 123.900 122.820 0.049 0.000 2.547 437 A HA 0.476 4.815 4.320 0.031 0.000 0.233 437 A C 0.578 178.227 177.584 0.109 0.000 1.067 437 A CA 1.322 53.403 52.037 0.073 0.000 0.763 437 A CB 0.034 19.073 19.000 0.065 0.000 1.007 437 A HN 0.914 nan 8.150 nan 0.000 0.506 438 E N -0.417 119.881 120.200 0.162 0.000 2.408 438 E HA 0.278 4.647 4.350 0.031 0.000 0.259 438 E C -0.652 176.128 176.600 0.301 0.000 1.110 438 E CA 0.253 56.793 56.400 0.234 0.000 0.929 438 E CB 0.446 30.366 29.700 0.368 0.000 0.971 438 E HN 0.550 nan 8.360 nan 0.000 0.438 439 T N 3.868 118.590 114.554 0.281 0.000 2.864 439 T HA 0.310 4.678 4.350 0.031 0.000 0.310 439 T C -1.191 173.715 174.700 0.344 0.000 1.040 439 T CA -0.501 61.768 62.100 0.281 0.000 0.977 439 T CB -0.073 68.921 68.868 0.210 0.000 0.976 439 T HN 0.204 nan 8.240 nan 0.000 0.459 440 F N 2.667 122.632 119.950 0.025 0.000 2.404 440 F HA 0.383 4.930 4.527 0.032 0.000 0.358 440 F C 0.061 175.889 175.800 0.046 0.000 1.120 440 F CA -1.761 56.292 58.000 0.090 0.000 1.144 440 F CB 0.283 39.252 39.000 -0.051 0.000 1.133 440 F HN 0.503 nan 8.300 nan 0.000 0.495 441 Y N 3.263 123.689 120.300 0.211 0.000 2.600 441 Y HA 0.386 4.955 4.550 0.031 0.000 0.351 441 Y C 0.331 176.330 175.900 0.165 0.000 1.042 441 Y CA -0.932 57.249 58.100 0.134 0.000 1.333 441 Y CB 0.462 38.963 38.460 0.068 0.000 1.172 441 Y HN 0.392 nan 8.280 nan 0.000 0.517 442 V N 0.260 120.306 119.914 0.221 0.000 2.644 442 V HA 0.679 4.818 4.120 0.031 0.000 0.295 442 V C -0.494 175.683 176.094 0.139 0.000 1.053 442 V CA -0.447 61.980 62.300 0.212 0.000 0.987 442 V CB 2.000 33.929 31.823 0.176 0.000 1.006 442 V HN 0.549 nan 8.190 nan 0.000 0.472 443 D N 1.772 122.252 120.400 0.134 0.000 2.837 443 D HA 0.690 5.348 4.640 0.031 0.000 0.220 443 D C -0.549 175.798 176.300 0.079 0.000 1.236 443 D CA 0.135 54.188 54.000 0.089 0.000 0.838 443 D CB 2.314 43.160 40.800 0.077 0.000 1.647 443 D HN 1.148 nan 8.370 nan 0.000 0.486 444 G N 0.120 108.957 108.800 0.063 0.000 2.662 444 G HA2 0.738 4.717 3.960 0.031 0.000 0.302 444 G HA3 0.738 4.717 3.960 0.031 0.000 0.302 444 G C -1.505 173.423 174.900 0.046 0.000 1.389 444 G CA -0.564 44.568 45.100 0.053 0.000 0.998 444 G HN 0.465 nan 8.290 nan 0.000 0.502 445 A N 0.383 123.227 122.820 0.039 0.000 2.408 445 A HA 0.966 5.305 4.320 0.031 0.000 0.295 445 A C -0.373 177.228 177.584 0.029 0.000 1.040 445 A CA -0.077 51.983 52.037 0.038 0.000 0.707 445 A CB 1.632 20.655 19.000 0.038 0.000 1.235 445 A HN 2.202 nan 8.150 nan 0.000 0.418 446 A N 2.169 125.006 122.820 0.028 0.000 2.455 446 A HA 0.681 5.020 4.320 0.031 0.000 0.300 446 A C -0.716 176.880 177.584 0.021 0.000 1.040 446 A CA -0.691 51.359 52.037 0.022 0.000 0.697 446 A CB 1.107 20.118 19.000 0.019 0.000 1.265 446 A HN 0.807 nan 8.150 nan 0.000 0.407 447 N N 1.816 120.526 118.700 0.017 0.000 2.402 447 N HA 0.027 4.785 4.740 0.031 0.000 0.259 447 N C 0.890 176.409 175.510 0.015 0.000 1.167 447 N CA -0.276 52.783 53.050 0.016 0.000 0.949 447 N CB 0.493 38.987 38.487 0.012 0.000 1.212 447 N HN 0.592 nan 8.380 nan 0.000 0.493 448 R N 2.628 123.138 120.500 0.017 0.000 2.170 448 R HA -0.148 4.210 4.340 0.031 0.000 0.242 448 R C 0.912 177.220 176.300 0.014 0.000 1.145 448 R CA 1.250 57.360 56.100 0.016 0.000 0.984 448 R CB 0.097 30.409 30.300 0.019 0.000 0.869 448 R HN 0.716 nan 8.270 nan 0.000 0.455 449 E N -0.873 119.334 120.200 0.013 0.000 2.102 449 E HA -0.059 4.309 4.350 0.031 0.000 0.190 449 E C 1.745 178.351 176.600 0.009 0.000 0.971 449 E CA 1.476 57.883 56.400 0.011 0.000 0.821 449 E CB 0.014 29.721 29.700 0.010 0.000 0.777 449 E HN 0.432 nan 8.360 nan 0.000 0.460 450 T N -1.282 113.277 114.554 0.009 0.000 3.054 450 T HA 0.059 4.428 4.350 0.031 0.000 0.259 450 T C 0.840 175.545 174.700 0.008 0.000 1.092 450 T CA 0.123 62.228 62.100 0.008 0.000 1.121 450 T CB -0.036 68.837 68.868 0.007 0.000 0.912 450 T HN 0.019 nan 8.240 nan 0.000 0.489 451 K N 0.426 120.832 120.400 0.009 0.000 3.230 451 K HA -0.095 4.243 4.320 0.031 0.000 0.285 451 K C -0.591 176.015 176.600 0.010 0.000 1.196 451 K CA 0.101 56.393 56.287 0.009 0.000 0.838 451 K CB -1.611 30.894 32.500 0.008 0.000 1.262 451 K HN 0.352 nan 8.250 nan 0.000 0.492 452 L N 0.483 121.712 121.223 0.010 0.000 2.331 452 L HA 0.755 5.113 4.340 0.031 0.000 0.275 452 L C 0.693 177.570 176.870 0.012 0.000 1.022 452 L CA 0.446 55.292 54.840 0.010 0.000 0.812 452 L CB 1.607 43.671 42.059 0.008 0.000 1.257 452 L HN 0.331 nan 8.230 nan 0.000 0.435 453 G N 3.420 112.228 108.800 0.013 0.000 2.606 453 G HA2 0.549 4.528 3.960 0.031 0.000 0.300 453 G HA3 0.549 4.528 3.960 0.031 0.000 0.300 453 G C -1.678 173.232 174.900 0.017 0.000 1.360 453 G CA -0.495 44.615 45.100 0.016 0.000 0.783 453 G HN 0.475 nan 8.290 nan 0.000 0.484 454 K N -1.329 119.083 120.400 0.020 0.000 2.495 454 K HA 0.829 5.168 4.320 0.031 0.000 0.268 454 K C -1.124 175.495 176.600 0.032 0.000 1.008 454 K CA -0.642 55.658 56.287 0.021 0.000 0.882 454 K CB 2.743 35.251 32.500 0.013 0.000 1.443 454 K HN 1.188 nan 8.250 nan 0.000 0.447 455 A N 0.155 122.998 122.820 0.039 0.000 2.594 455 A HA 0.820 5.158 4.320 0.031 0.000 0.296 455 A C -1.084 176.544 177.584 0.073 0.000 1.056 455 A CA -0.038 52.036 52.037 0.061 0.000 0.693 455 A CB 1.827 20.869 19.000 0.070 0.000 1.278 455 A HN 0.818 nan 8.150 nan 0.000 0.408 456 G N -0.576 108.288 108.800 0.107 0.000 2.427 456 G HA2 0.751 4.729 3.960 0.031 0.000 0.306 456 G HA3 0.751 4.729 3.960 0.031 0.000 0.306 456 G C -1.360 173.675 174.900 0.225 0.000 1.280 456 G CA 0.429 45.603 45.100 0.123 0.000 0.837 456 G HN 2.218 nan 8.290 nan 0.000 0.482 457 Y N -2.764 117.583 120.300 0.079 0.000 2.705 457 Y HA 0.837 5.406 4.550 0.032 0.000 0.332 457 Y C -1.113 174.807 175.900 0.033 0.000 1.221 457 Y CA -1.683 56.479 58.100 0.105 0.000 1.059 457 Y CB 1.493 40.084 38.460 0.218 0.000 1.298 457 Y HN 0.729 nan 8.280 nan 0.000 0.459 458 V N 1.436 121.435 119.914 0.140 0.000 2.711 458 V HA 0.555 4.693 4.120 0.031 0.000 0.304 458 V C -0.316 175.825 176.094 0.078 0.000 1.097 458 V CA -0.188 62.100 62.300 -0.019 0.000 0.906 458 V CB 1.583 33.380 31.823 -0.043 0.000 1.015 458 V HN 1.141 nan 8.190 nan 0.000 0.427 459 T N 0.154 114.670 114.554 -0.064 0.000 2.912 459 T HA 0.282 4.650 4.350 0.031 0.000 0.280 459 T C 1.126 175.806 174.700 -0.034 0.000 0.989 459 T CA -0.211 61.807 62.100 -0.136 0.000 0.995 459 T CB 1.289 69.848 68.868 -0.515 0.000 1.077 459 T HN 0.705 nan 8.240 nan 0.000 0.531 460 N N 1.019 119.743 118.700 0.040 0.000 2.459 460 N HA -0.105 4.653 4.740 0.031 0.000 0.181 460 N C 1.268 176.776 175.510 -0.004 0.000 1.046 460 N CA 0.519 53.592 53.050 0.038 0.000 0.904 460 N CB -0.290 38.263 38.487 0.110 0.000 0.964 460 N HN 0.657 nan 8.380 nan 0.000 0.444 461 R N -0.563 119.921 120.500 -0.027 0.000 2.317 461 R HA 0.193 4.551 4.340 0.031 0.000 0.208 461 R C 0.943 177.218 176.300 -0.042 0.000 0.914 461 R CA 0.456 56.541 56.100 -0.026 0.000 1.060 461 R CB 0.297 30.588 30.300 -0.016 0.000 1.015 461 R HN 0.436 nan 8.270 nan 0.000 0.498 462 G N 1.457 110.220 108.800 -0.061 0.000 2.345 462 G HA2 -0.336 3.642 3.960 0.031 0.000 0.218 462 G HA3 -0.336 3.642 3.960 0.031 0.000 0.218 462 G C 0.255 175.105 174.900 -0.082 0.000 1.058 462 G CA -0.117 44.945 45.100 -0.065 0.000 0.632 462 G HN 0.364 nan 8.290 nan 0.000 0.508 463 R N 2.104 122.558 120.500 -0.077 0.000 2.566 463 R HA 0.316 4.674 4.340 0.031 0.000 0.273 463 R C 0.497 176.706 176.300 -0.151 0.000 0.981 463 R CA 1.538 57.602 56.100 -0.059 0.000 1.091 463 R CB -0.016 30.292 30.300 0.014 0.000 0.924 463 R HN 0.706 nan 8.270 nan 0.000 0.411 464 Q N 2.364 122.002 119.800 -0.271 0.000 2.626 464 Q HA 0.560 4.919 4.340 0.031 0.000 0.300 464 Q C -1.587 174.038 176.000 -0.625 0.000 0.988 464 Q CA -1.304 54.171 55.803 -0.547 0.000 0.761 464 Q CB 2.231 30.789 28.738 -0.300 0.000 1.494 464 Q HN 0.564 nan 8.270 nan 0.000 0.439 465 K N -0.264 119.727 120.400 -0.681 0.000 2.736 465 K HA 0.581 4.919 4.320 0.031 0.000 0.290 465 K C -2.193 174.258 176.600 -0.247 0.000 1.033 465 K CA -0.510 55.542 56.287 -0.390 0.000 0.852 465 K CB 2.230 34.547 32.500 -0.304 0.000 1.494 465 K HN 0.523 nan 8.250 nan 0.000 0.378 466 V N 1.020 120.871 119.914 -0.106 0.000 3.178 466 V HA 0.691 4.830 4.120 0.031 0.000 0.302 466 V C -1.422 174.666 176.094 -0.010 0.000 1.262 466 V CA -0.848 61.425 62.300 -0.044 0.000 1.030 466 V CB 2.276 34.072 31.823 -0.045 0.000 1.074 466 V HN 0.527 nan 8.190 nan 0.000 0.438 467 V N 0.726 120.646 119.914 0.010 0.000 2.752 467 V HA 0.431 4.569 4.120 0.031 0.000 0.302 467 V C -0.285 175.819 176.094 0.017 0.000 1.133 467 V CA -0.417 61.893 62.300 0.017 0.000 0.919 467 V CB 2.431 34.273 31.823 0.031 0.000 1.026 467 V HN 0.964 nan 8.190 nan 0.000 0.429 468 T N 6.286 120.847 114.554 0.011 0.000 2.889 468 T HA 0.705 5.074 4.350 0.031 0.000 0.291 468 T C -0.365 174.344 174.700 0.015 0.000 0.995 468 T CA -0.168 61.939 62.100 0.011 0.000 1.092 468 T CB 0.612 69.483 68.868 0.006 0.000 0.954 468 T HN 0.397 nan 8.240 nan 0.000 0.506 469 L N 3.063 124.296 121.223 0.016 0.000 2.385 469 L HA 0.574 4.932 4.340 0.031 0.000 0.273 469 L C 0.462 177.340 176.870 0.013 0.000 0.990 469 L CA -1.074 53.776 54.840 0.017 0.000 0.821 469 L CB 2.124 44.196 42.059 0.021 0.000 1.279 469 L HN 0.695 nan 8.230 nan 0.000 0.412 470 T N -2.314 112.247 114.554 0.012 0.000 2.859 470 T HA 0.428 4.796 4.350 0.031 0.000 0.281 470 T C -0.149 174.556 174.700 0.009 0.000 1.005 470 T CA -0.531 61.575 62.100 0.010 0.000 1.025 470 T CB 1.626 70.499 68.868 0.008 0.000 0.977 470 T HN 0.662 nan 8.240 nan 0.000 0.458 471 D N 0.286 120.691 120.400 0.008 0.000 2.990 471 D HA -0.156 4.503 4.640 0.031 0.000 0.245 471 D C -0.292 176.012 176.300 0.006 0.000 1.120 471 D CA 1.643 55.647 54.000 0.007 0.000 0.838 471 D CB -1.060 39.744 40.800 0.007 0.000 1.000 471 D HN 0.979 nan 8.370 nan 0.000 0.420 472 T N -0.671 113.887 114.554 0.007 0.000 2.838 472 T HA 0.825 5.194 4.350 0.031 0.000 0.292 472 T C -0.483 174.220 174.700 0.005 0.000 1.113 472 T CA 0.272 62.375 62.100 0.005 0.000 1.008 472 T CB 1.601 70.474 68.868 0.008 0.000 1.259 472 T HN 0.287 nan 8.240 nan 0.000 0.520 473 T N -0.230 114.324 114.554 0.001 0.000 2.924 473 T HA 0.425 4.793 4.350 0.031 0.000 0.291 473 T C 0.931 175.634 174.700 0.005 0.000 1.045 473 T CA -0.754 61.349 62.100 0.004 0.000 1.015 473 T CB 1.415 70.283 68.868 -0.000 0.000 1.103 473 T HN 0.609 nan 8.240 nan 0.000 0.496 474 N N 0.342 119.049 118.700 0.013 0.000 2.223 474 N HA -0.201 4.557 4.740 0.031 0.000 0.185 474 N C 2.051 177.567 175.510 0.010 0.000 1.016 474 N CA 1.794 54.856 53.050 0.019 0.000 0.863 474 N CB -0.160 38.346 38.487 0.031 0.000 0.983 474 N HN 0.807 nan 8.380 nan 0.000 0.429 475 Q N 0.750 120.550 119.800 0.000 0.000 2.020 475 Q HA -0.157 4.201 4.340 0.031 0.000 0.202 475 Q C 1.662 177.620 176.000 -0.070 0.000 0.982 475 Q CA 1.383 57.169 55.803 -0.028 0.000 0.838 475 Q CB -0.254 28.465 28.738 -0.032 0.000 0.899 475 Q HN 0.175 nan 8.270 nan 0.000 0.423 476 K N 0.548 120.911 120.400 -0.062 0.000 2.020 476 K HA -0.184 4.154 4.320 0.031 0.000 0.212 476 K C 2.461 179.043 176.600 -0.032 0.000 1.050 476 K CA 2.224 58.472 56.287 -0.064 0.000 0.929 476 K CB -0.642 31.835 32.500 -0.039 0.000 0.714 476 K HN 0.616 nan 8.250 nan 0.000 0.443 477 T N -0.067 114.484 114.554 -0.005 0.000 2.635 477 T HA -0.222 4.146 4.350 0.031 0.000 0.267 477 T C 1.736 176.451 174.700 0.024 0.000 1.040 477 T CA 1.622 63.733 62.100 0.018 0.000 1.156 477 T CB -0.544 68.339 68.868 0.025 0.000 0.863 477 T HN 0.314 nan 8.240 nan 0.000 0.430 478 E N 1.306 121.516 120.200 0.015 0.000 2.097 478 E HA -0.091 4.278 4.350 0.031 0.000 0.196 478 E C 2.260 178.867 176.600 0.012 0.000 1.000 478 E CA 1.383 57.797 56.400 0.025 0.000 0.804 478 E CB -0.481 29.236 29.700 0.027 0.000 0.740 478 E HN 0.505 nan 8.360 nan 0.000 0.454 479 L N 0.359 121.563 121.223 -0.032 0.000 2.109 479 L HA -0.177 4.181 4.340 0.031 0.000 0.207 479 L C 2.648 179.525 176.870 0.011 0.000 1.086 479 L CA 0.838 55.643 54.840 -0.057 0.000 0.760 479 L CB -0.213 41.749 42.059 -0.161 0.000 0.910 479 L HN 0.095 nan 8.230 nan 0.000 0.437 480 Q N 0.538 120.362 119.800 0.040 0.000 2.167 480 Q HA -0.114 4.245 4.340 0.031 0.000 0.202 480 Q C 2.151 178.228 176.000 0.128 0.000 0.970 480 Q CA 1.683 57.555 55.803 0.115 0.000 0.855 480 Q CB -0.175 28.620 28.738 0.095 0.000 0.911 480 Q HN 0.409 nan 8.270 nan 0.000 0.438 481 A N 0.380 123.259 122.820 0.098 0.000 1.883 481 A HA -0.169 4.170 4.320 0.031 0.000 0.217 481 A C 2.070 179.717 177.584 0.106 0.000 1.186 481 A CA 1.709 53.820 52.037 0.123 0.000 0.624 481 A CB -0.768 18.298 19.000 0.110 0.000 0.822 481 A HN 0.484 nan 8.150 nan 0.000 0.444 482 I N -2.146 118.466 120.570 0.069 0.000 2.394 482 I HA -0.196 3.993 4.170 0.031 0.000 0.251 482 I C 2.463 178.610 176.117 0.050 0.000 1.136 482 I CA 1.195 62.509 61.300 0.025 0.000 1.425 482 I CB -0.456 37.548 38.000 0.006 0.000 1.079 482 I HN 0.450 nan 8.210 nan 0.000 0.425 483 Y N 2.162 122.423 120.300 -0.065 0.000 2.089 483 Y HA -0.209 4.359 4.550 0.030 0.000 0.282 483 Y C 2.324 178.178 175.900 -0.076 0.000 1.139 483 Y CA 1.429 59.486 58.100 -0.072 0.000 1.123 483 Y CB -0.767 37.665 38.460 -0.047 0.000 0.980 483 Y HN 0.010 nan 8.280 nan 0.000 0.493 484 L N -0.202 120.959 121.223 -0.103 0.000 2.081 484 L HA -0.281 4.078 4.340 0.031 0.000 0.212 484 L C 2.759 179.501 176.870 -0.213 0.000 1.080 484 L CA 1.272 56.014 54.840 -0.162 0.000 0.754 484 L CB -1.120 40.971 42.059 0.055 0.000 0.893 484 L HN 0.287 nan 8.230 nan 0.000 0.433 485 A N 0.416 123.095 122.820 -0.235 0.000 1.865 485 A HA -0.206 4.133 4.320 0.031 0.000 0.217 485 A C 2.229 179.427 177.584 -0.644 0.000 1.191 485 A CA 1.812 53.532 52.037 -0.528 0.000 0.623 485 A CB -0.792 17.992 19.000 -0.360 0.000 0.826 485 A HN 0.380 nan 8.150 nan 0.000 0.444 486 L N -0.919 120.079 121.223 -0.375 0.000 2.156 486 L HA -0.199 4.159 4.340 0.031 0.000 0.208 486 L C 2.847 179.576 176.870 -0.235 0.000 1.095 486 L CA 1.238 55.902 54.840 -0.293 0.000 0.770 486 L CB -0.526 41.458 42.059 -0.125 0.000 0.914 486 L HN 0.464 nan 8.230 nan 0.000 0.439 487 Q N 0.011 119.659 119.800 -0.252 0.000 2.050 487 Q HA -0.206 4.153 4.340 0.031 0.000 0.202 487 Q C 1.477 177.389 176.000 -0.147 0.000 0.980 487 Q CA 1.661 57.324 55.803 -0.232 0.000 0.840 487 Q CB -0.076 28.441 28.738 -0.368 0.000 0.898 487 Q HN 0.564 nan 8.270 nan 0.000 0.424 488 D N 0.349 120.667 120.400 -0.137 0.000 2.333 488 D HA -0.015 4.643 4.640 0.031 0.000 0.208 488 D C 0.715 177.027 176.300 0.019 0.000 0.984 488 D CA 0.334 54.326 54.000 -0.013 0.000 0.873 488 D CB 0.085 40.950 40.800 0.109 0.000 0.935 488 D HN 0.125 nan 8.370 nan 0.000 0.521 489 S N 0.255 115.862 115.700 -0.155 0.000 2.593 489 S HA 0.453 4.942 4.470 0.031 0.000 0.269 489 S C 0.991 175.559 174.600 -0.053 0.000 1.334 489 S CA -0.523 57.597 58.200 -0.133 0.000 1.015 489 S CB 1.728 64.569 63.200 -0.599 0.000 0.912 489 S HN 0.133 nan 8.310 nan 0.000 0.541 490 G N 0.184 108.991 108.800 0.012 0.000 2.481 490 G HA2 0.290 4.268 3.960 0.031 0.000 0.251 490 G HA3 0.290 4.268 3.960 0.031 0.000 0.251 490 G C 0.468 175.360 174.900 -0.013 0.000 1.492 490 G CA -0.535 44.573 45.100 0.014 0.000 1.060 490 G HN 0.556 nan 8.290 nan 0.000 0.553 491 L N -0.127 121.098 121.223 0.004 0.000 2.478 491 L HA 0.256 4.614 4.340 0.031 0.000 0.223 491 L C 1.041 177.913 176.870 0.002 0.000 1.140 491 L CA 0.873 55.715 54.840 0.004 0.000 0.842 491 L CB -0.557 41.513 42.059 0.017 0.000 0.953 491 L HN 0.448 nan 8.230 nan 0.000 0.452 492 E N -1.302 118.901 120.200 0.005 0.000 2.256 492 E HA 0.621 4.989 4.350 0.031 0.000 0.268 492 E C -1.339 175.262 176.600 0.002 0.000 0.877 492 E CA -0.420 55.987 56.400 0.012 0.000 0.757 492 E CB 2.732 32.449 29.700 0.029 0.000 1.183 492 E HN -0.233 nan 8.360 nan 0.000 0.418 493 V N 1.929 121.833 119.914 -0.017 0.000 2.925 493 V HA 0.463 4.601 4.120 0.031 0.000 0.311 493 V C -0.658 175.448 176.094 0.019 0.000 1.104 493 V CA -1.165 61.104 62.300 -0.052 0.000 0.954 493 V CB 2.287 33.968 31.823 -0.237 0.000 1.022 493 V HN 0.604 nan 8.190 nan 0.000 0.427 494 N N 2.664 121.404 118.700 0.067 0.000 2.354 494 N HA 0.754 5.512 4.740 0.031 0.000 0.287 494 N C -1.318 174.231 175.510 0.065 0.000 1.016 494 N CA -0.263 52.866 53.050 0.132 0.000 0.871 494 N CB 2.415 40.997 38.487 0.157 0.000 1.299 494 N HN 0.648 nan 8.380 nan 0.000 0.482 495 I N 1.225 121.794 120.570 -0.001 0.000 2.569 495 I HA 0.337 4.526 4.170 0.031 0.000 0.290 495 I C -0.202 175.853 176.117 -0.102 0.000 1.088 495 I CA -1.236 60.032 61.300 -0.053 0.000 1.047 495 I CB 2.289 40.228 38.000 -0.101 0.000 1.237 495 I HN 0.117 nan 8.210 nan 0.000 0.421 496 V N 2.525 122.344 119.914 -0.158 0.000 2.581 496 V HA 0.903 5.041 4.120 0.031 0.000 0.303 496 V C -0.584 175.444 176.094 -0.110 0.000 1.041 496 V CA 0.098 62.285 62.300 -0.187 0.000 0.907 496 V CB 1.821 33.425 31.823 -0.365 0.000 0.994 496 V HN 0.891 nan 8.190 nan 0.000 0.442 497 T N 2.110 116.605 114.554 -0.098 0.000 2.889 497 T HA 0.457 4.826 4.350 0.031 0.000 0.315 497 T C -0.244 174.313 174.700 -0.237 0.000 1.291 497 T CA 0.312 62.367 62.100 -0.075 0.000 1.028 497 T CB 1.914 70.797 68.868 0.025 0.000 1.235 497 T HN 1.075 nan 8.240 nan 0.000 0.491 498 D N 0.925 121.185 120.400 -0.232 0.000 2.369 498 D HA 0.242 4.901 4.640 0.031 0.000 0.211 498 D C 0.538 176.892 176.300 0.090 0.000 1.077 498 D CA -0.248 53.496 54.000 -0.426 0.000 0.842 498 D CB 0.389 40.996 40.800 -0.321 0.000 0.947 498 D HN 0.296 nan 8.370 nan 0.000 0.509 499 S N 0.492 116.320 115.700 0.214 0.000 2.498 499 S HA -0.027 4.462 4.470 0.031 0.000 0.281 499 S C 1.289 176.139 174.600 0.417 0.000 1.265 499 S CA -0.444 57.924 58.200 0.280 0.000 1.071 499 S CB 0.667 63.974 63.200 0.179 0.000 0.894 499 S HN 0.152 nan 8.310 nan 0.000 0.491 500 Q N 3.516 123.494 119.800 0.297 0.000 2.124 500 Q HA -0.152 4.207 4.340 0.031 0.000 0.202 500 Q C 1.265 177.262 176.000 -0.004 0.000 0.977 500 Q CA 1.618 57.468 55.803 0.078 0.000 0.850 500 Q CB -0.366 28.393 28.738 0.035 0.000 0.901 500 Q HN 0.973 nan 8.270 nan 0.000 0.429 501 Y N 0.848 121.129 120.300 -0.031 0.000 2.293 501 Y HA -0.115 4.453 4.550 0.030 0.000 0.291 501 Y C 2.121 177.986 175.900 -0.059 0.000 1.137 501 Y CA 1.054 59.112 58.100 -0.070 0.000 1.202 501 Y CB -0.289 38.135 38.460 -0.060 0.000 0.990 501 Y HN 0.096 nan 8.280 nan 0.000 0.537 502 A N -0.734 122.232 122.820 0.245 0.000 2.067 502 A HA -0.123 4.216 4.320 0.031 0.000 0.219 502 A C 2.078 179.698 177.584 0.060 0.000 1.158 502 A CA 1.370 53.511 52.037 0.173 0.000 0.661 502 A CB -0.898 18.208 19.000 0.178 0.000 0.801 502 A HN 0.465 nan 8.150 nan 0.000 0.452 503 L N -0.089 121.098 121.223 -0.060 0.000 2.072 503 L HA 0.053 4.411 4.340 0.031 0.000 0.205 503 L C 2.418 179.160 176.870 -0.212 0.000 1.079 503 L CA 2.003 56.696 54.840 -0.246 0.000 0.752 503 L CB -1.063 40.647 42.059 -0.580 0.000 0.906 503 L HN 0.305 nan 8.230 nan 0.000 0.436 504 G N -0.368 108.296 108.800 -0.227 0.000 2.442 504 G HA2 -0.255 3.724 3.960 0.031 0.000 0.219 504 G HA3 -0.255 3.724 3.960 0.031 0.000 0.219 504 G C 1.601 176.446 174.900 -0.092 0.000 1.141 504 G CA 1.216 46.161 45.100 -0.258 0.000 0.763 504 G HN 0.479 nan 8.290 nan 0.000 0.554 505 I N 0.304 120.880 120.570 0.010 0.000 2.439 505 I HA -0.015 4.174 4.170 0.031 0.000 0.251 505 I C 2.447 178.633 176.117 0.116 0.000 1.139 505 I CA 0.444 61.820 61.300 0.128 0.000 1.438 505 I CB -0.092 38.007 38.000 0.164 0.000 1.085 505 I HN 0.133 nan 8.210 nan 0.000 0.427 506 I N 0.211 120.801 120.570 0.034 0.000 2.315 506 I HA -0.273 3.915 4.170 0.031 0.000 0.248 506 I C 2.647 178.779 176.117 0.025 0.000 1.117 506 I CA 1.365 62.676 61.300 0.019 0.000 1.404 506 I CB -0.313 37.660 38.000 -0.046 0.000 1.071 506 I HN 0.297 nan 8.210 nan 0.000 0.419 507 Q N 0.697 120.477 119.800 -0.035 0.000 2.096 507 Q HA -0.088 4.270 4.340 0.031 0.000 0.197 507 Q C 2.159 178.202 176.000 0.072 0.000 0.964 507 Q CA 1.510 57.278 55.803 -0.059 0.000 0.838 507 Q CB 0.072 28.660 28.738 -0.248 0.000 0.906 507 Q HN 0.530 nan 8.270 nan 0.000 0.444 508 A N -0.315 122.589 122.820 0.140 0.000 2.115 508 A HA 0.045 4.383 4.320 0.031 0.000 0.211 508 A C 0.355 178.204 177.584 0.441 0.000 1.169 508 A CA 0.075 52.343 52.037 0.386 0.000 0.787 508 A CB 0.202 19.436 19.000 0.390 0.000 0.858 508 A HN 0.478 nan 8.150 nan 0.000 0.474 509 Q N -0.104 119.897 119.800 0.336 0.000 2.406 509 Q HA -0.136 4.222 4.340 0.031 0.000 0.339 509 Q C -2.150 174.040 176.000 0.317 0.000 1.337 509 Q CA 0.414 56.434 55.803 0.361 0.000 0.985 509 Q CB -1.647 27.262 28.738 0.285 0.000 1.216 509 Q HN 0.597 nan 8.270 nan 0.000 0.415 510 P HA -0.040 nan 4.420 nan 0.000 0.269 510 P C -0.160 177.302 177.300 0.270 0.000 1.209 510 P CA 0.428 63.717 63.100 0.314 0.000 0.776 510 P CB 0.665 32.583 31.700 0.363 0.000 0.876 511 D N 0.032 120.542 120.400 0.184 0.000 2.538 511 D HA 0.085 4.744 4.640 0.031 0.000 0.231 511 D C 0.072 176.377 176.300 0.009 0.000 1.229 511 D CA -0.214 53.851 54.000 0.109 0.000 0.828 511 D CB 0.115 40.977 40.800 0.104 0.000 1.035 511 D HN 0.494 nan 8.370 nan 0.000 0.495 512 Q N -1.961 117.885 119.800 0.077 0.000 2.503 512 Q HA 0.556 4.915 4.340 0.031 0.000 0.268 512 Q C -1.569 174.497 176.000 0.111 0.000 0.982 512 Q CA -0.958 54.871 55.803 0.044 0.000 0.907 512 Q CB 1.415 30.170 28.738 0.029 0.000 1.467 512 Q HN -0.024 nan 8.270 nan 0.000 0.394 513 S N -0.515 115.235 115.700 0.083 0.000 2.625 513 S HA 0.234 4.722 4.470 0.031 0.000 0.271 513 S C -0.009 174.636 174.600 0.075 0.000 1.161 513 S CA 0.066 58.339 58.200 0.122 0.000 0.820 513 S CB 1.717 64.988 63.200 0.118 0.000 1.137 513 S HN 0.815 nan 8.310 nan 0.000 0.470 514 E N 0.607 120.861 120.200 0.091 0.000 2.158 514 E HA 0.048 4.417 4.350 0.031 0.000 0.191 514 E C 0.626 177.241 176.600 0.024 0.000 0.982 514 E CA 0.796 57.232 56.400 0.059 0.000 0.823 514 E CB -0.160 29.586 29.700 0.077 0.000 0.766 514 E HN 0.413 nan 8.360 nan 0.000 0.468 515 S N 0.497 116.203 115.700 0.010 0.000 2.452 515 S HA 0.120 4.608 4.470 0.031 0.000 0.284 515 S C 0.710 175.275 174.600 -0.058 0.000 1.171 515 S CA -0.516 57.665 58.200 -0.032 0.000 1.064 515 S CB 1.806 64.966 63.200 -0.065 0.000 0.967 515 S HN 0.253 nan 8.310 nan 0.000 0.484 516 E N 3.489 123.651 120.200 -0.062 0.000 2.130 516 E HA -0.173 4.196 4.350 0.031 0.000 0.196 516 E C 1.611 178.128 176.600 -0.139 0.000 0.998 516 E CA 1.582 57.932 56.400 -0.083 0.000 0.806 516 E CB -0.258 29.403 29.700 -0.066 0.000 0.738 516 E HN 0.845 nan 8.360 nan 0.000 0.459 517 L N -0.354 120.781 121.223 -0.146 0.000 1.971 517 L HA -0.234 4.124 4.340 0.031 0.000 0.215 517 L C 2.270 178.991 176.870 -0.249 0.000 1.072 517 L CA 1.655 56.370 54.840 -0.209 0.000 0.758 517 L CB -0.391 41.570 42.059 -0.164 0.000 0.889 517 L HN 0.150 nan 8.230 nan 0.000 0.433 518 V N 0.530 120.332 119.914 -0.188 0.000 2.332 518 V HA -0.329 3.809 4.120 0.031 0.000 0.248 518 V C 2.298 178.318 176.094 -0.124 0.000 1.055 518 V CA 2.068 64.279 62.300 -0.149 0.000 1.038 518 V CB -0.991 30.781 31.823 -0.085 0.000 0.651 518 V HN 0.541 nan 8.190 nan 0.000 0.450 519 N N 0.336 118.967 118.700 -0.116 0.000 2.036 519 N HA -0.235 4.523 4.740 0.031 0.000 0.195 519 N C 1.909 177.318 175.510 -0.169 0.000 1.037 519 N CA 1.800 54.785 53.050 -0.110 0.000 0.855 519 N CB -0.527 37.901 38.487 -0.100 0.000 1.033 519 N HN 0.615 nan 8.380 nan 0.000 0.423 520 Q N 0.317 119.953 119.800 -0.273 0.000 2.112 520 Q HA -0.096 4.262 4.340 0.031 0.000 0.206 520 Q C 2.216 177.970 176.000 -0.411 0.000 0.987 520 Q CA 1.137 56.686 55.803 -0.424 0.000 0.858 520 Q CB -0.245 28.001 28.738 -0.819 0.000 0.905 520 Q HN 0.451 nan 8.270 nan 0.000 0.420 521 I N 0.478 120.813 120.570 -0.392 0.000 2.226 521 I HA -0.293 3.895 4.170 0.031 0.000 0.245 521 I C 2.230 178.270 176.117 -0.129 0.000 1.100 521 I CA 1.154 62.327 61.300 -0.212 0.000 1.374 521 I CB -0.390 37.514 38.000 -0.160 0.000 1.057 521 I HN 0.209 nan 8.210 nan 0.000 0.413 522 I N 0.473 120.985 120.570 -0.096 0.000 2.208 522 I HA -0.265 3.924 4.170 0.031 0.000 0.245 522 I C 2.598 178.694 176.117 -0.035 0.000 1.097 522 I CA 1.234 62.522 61.300 -0.021 0.000 1.363 522 I CB -0.559 37.470 38.000 0.047 0.000 1.051 522 I HN 0.238 nan 8.210 nan 0.000 0.413 523 E N 0.795 120.956 120.200 -0.066 0.000 2.070 523 E HA -0.243 4.125 4.350 0.031 0.000 0.197 523 E C 2.197 178.795 176.600 -0.003 0.000 1.004 523 E CA 1.273 57.649 56.400 -0.041 0.000 0.805 523 E CB -0.416 29.252 29.700 -0.053 0.000 0.744 523 E HN 0.562 nan 8.360 nan 0.000 0.451 524 Q N 0.197 119.998 119.800 0.002 0.000 2.119 524 Q HA -0.037 4.322 4.340 0.031 0.000 0.201 524 Q C 2.632 178.601 176.000 -0.051 0.000 0.972 524 Q CA 0.584 56.398 55.803 0.019 0.000 0.847 524 Q CB -0.307 28.484 28.738 0.089 0.000 0.903 524 Q HN 0.330 nan 8.270 nan 0.000 0.433 525 L N 0.327 121.470 121.223 -0.134 0.000 2.012 525 L HA -0.213 4.145 4.340 0.031 0.000 0.210 525 L C 2.411 179.188 176.870 -0.155 0.000 1.073 525 L CA 1.140 55.801 54.840 -0.299 0.000 0.748 525 L CB -0.488 41.160 42.059 -0.685 0.000 0.891 525 L HN 0.170 nan 8.230 nan 0.000 0.431 526 I N -0.534 120.049 120.570 0.021 0.000 2.361 526 I HA -0.287 3.901 4.170 0.031 0.000 0.251 526 I C 2.434 178.633 176.117 0.138 0.000 1.133 526 I CA 1.266 62.694 61.300 0.214 0.000 1.413 526 I CB -0.289 37.876 38.000 0.275 0.000 1.073 526 I HN 0.230 nan 8.210 nan 0.000 0.424 527 K N 0.692 121.132 120.400 0.068 0.000 2.097 527 K HA -0.059 4.280 4.320 0.031 0.000 0.205 527 K C 0.610 177.232 176.600 0.038 0.000 1.050 527 K CA 0.690 57.009 56.287 0.053 0.000 0.938 527 K CB 0.026 32.546 32.500 0.033 0.000 0.718 527 K HN 0.135 nan 8.250 nan 0.000 0.442 528 K N 1.389 121.795 120.400 0.011 0.000 2.319 528 K HA 0.000 4.339 4.320 0.031 0.000 0.265 528 K C 0.769 177.390 176.600 0.035 0.000 1.000 528 K CA 0.429 56.718 56.287 0.003 0.000 0.943 528 K CB 0.668 33.146 32.500 -0.037 0.000 0.950 528 K HN 0.145 nan 8.250 nan 0.000 0.485 529 E N 1.044 121.263 120.200 0.032 0.000 2.230 529 E HA -0.035 4.334 4.350 0.031 0.000 0.192 529 E C -0.328 176.303 176.600 0.052 0.000 0.987 529 E CA 0.936 57.363 56.400 0.045 0.000 0.841 529 E CB 0.360 30.083 29.700 0.037 0.000 0.783 529 E HN 0.313 nan 8.360 nan 0.000 0.481 530 K N 0.391 120.815 120.400 0.041 0.000 2.571 530 K HA 0.367 4.706 4.320 0.031 0.000 0.252 530 K C -1.689 174.935 176.600 0.040 0.000 0.956 530 K CA -0.324 55.995 56.287 0.053 0.000 0.822 530 K CB 2.919 35.449 32.500 0.051 0.000 1.286 530 K HN -0.207 nan 8.250 nan 0.000 0.439 531 V N 3.206 123.153 119.914 0.055 0.000 2.638 531 V HA 0.348 4.486 4.120 0.031 0.000 0.306 531 V C -1.568 174.593 176.094 0.112 0.000 1.052 531 V CA -0.862 61.456 62.300 0.031 0.000 0.885 531 V CB 1.708 33.496 31.823 -0.058 0.000 0.999 531 V HN 0.686 nan 8.190 nan 0.000 0.424 532 Y N 5.469 125.755 120.300 -0.023 0.000 2.328 532 Y HA 0.749 5.317 4.550 0.030 0.000 0.337 532 Y C -0.992 174.901 175.900 -0.011 0.000 0.966 532 Y CA -1.017 57.081 58.100 -0.003 0.000 1.136 532 Y CB 1.637 40.098 38.460 0.002 0.000 1.170 532 Y HN 0.559 nan 8.280 nan 0.000 0.470 533 L N 5.527 126.385 121.223 -0.608 0.000 2.317 533 L HA 0.884 5.242 4.340 0.031 0.000 0.281 533 L C -0.955 175.477 176.870 -0.731 0.000 1.024 533 L CA -0.516 54.049 54.840 -0.457 0.000 0.810 533 L CB 1.429 43.355 42.059 -0.222 0.000 1.240 533 L HN 0.773 nan 8.230 nan 0.000 0.427 534 A N 3.955 126.542 122.820 -0.388 0.000 2.427 534 A HA 0.583 4.921 4.320 0.031 0.000 0.298 534 A C -1.993 175.599 177.584 0.013 0.000 1.036 534 A CA -0.525 51.386 52.037 -0.210 0.000 0.701 534 A CB 0.699 19.650 19.000 -0.082 0.000 1.250 534 A HN 0.751 nan 8.150 nan 0.000 0.412 535 W N 3.014 124.248 121.300 -0.111 0.000 2.639 535 W HA 0.670 5.348 4.660 0.030 0.000 0.347 535 W C -0.881 175.614 176.519 -0.041 0.000 1.067 535 W CA -0.440 56.863 57.345 -0.071 0.000 1.218 535 W CB 1.858 31.277 29.460 -0.067 0.000 1.393 535 W HN 0.976 nan 8.180 nan 0.000 0.557 536 V N 2.866 122.218 119.914 -0.937 0.000 2.971 536 V HA 0.653 4.792 4.120 0.031 0.000 0.309 536 V C -2.534 172.498 176.094 -1.771 0.000 1.130 536 V CA -2.778 58.949 62.300 -0.954 0.000 0.964 536 V CB 1.480 33.046 31.823 -0.429 0.000 1.029 536 V HN 0.561 nan 8.190 nan 0.000 0.427 537 P HA 0.222 nan 4.420 nan 0.000 0.268 537 P C 0.038 177.023 177.300 -0.525 0.000 1.208 537 P CA 0.487 63.103 63.100 -0.806 0.000 0.777 537 P CB 0.727 32.288 31.700 -0.233 0.000 0.875 538 A N 2.889 125.475 122.820 -0.390 0.000 2.366 538 A HA 0.392 4.731 4.320 0.031 0.000 0.249 538 A C 0.091 177.478 177.584 -0.328 0.000 1.084 538 A CA 0.316 52.109 52.037 -0.407 0.000 0.794 538 A CB -0.683 17.989 19.000 -0.547 0.000 1.034 538 A HN 0.798 nan 8.150 nan 0.000 0.491 539 H N 0.000 119.036 119.070 -0.056 0.000 2.539 539 H HA 0.000 4.575 4.556 0.031 0.000 0.296 539 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 539 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 539 H HN 0.000 nan 8.280 nan 0.000 0.496