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 3cpi_1_H DATA FIRST_RESID 5 DATA SEQUENCE TIDTDYDVIV LGTGITECIL SGLLSVDGKK VLHIDKQDHY GGEAASVTLS DATA SEQUENCE QLYEKFKQNP ISKEERESKF GKDRDWNVDL IPKFLMANGE LTNILIHTDV DATA SEQUENCE TRYVDFKQVS GSYVFKQGKI YKVPANEIEA ISSPLMGIFE KRRMKKFLEW DATA SEQUENCE ISSYKEDDLS THQGLDLDKN TMDEVYYKFG LGNSTKEFIG HAMALWTNDD DATA SEQUENCE YLQQPARPSF ERILLYCQSV ARYGKSPYLY PMYGLGELPQ GFARLSAIYG DATA SEQUENCE GTYMLDTPID EVLYKKDTGK FEGVKTKLGT FKAPLVIADP TYFPEKCKST DATA SEQUENCE GQRVIRAICI LNHPVPNTSN ADSLQIIIPQ SQLGRKSDIY VAIVSDAHNV DATA SEQUENCE CSKGHYLAII STIIETDKPH IELEPAFKLL GPIEEKFMGI AELFEPREDG DATA SEQUENCE SKDNIYLSRS YDASSHFESM TDDVKDIYFR VTGHPLVLK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.741 174.700 0.068 0.000 1.109 5 T CA 0.000 62.124 62.100 0.041 0.000 1.349 5 T CB 0.000 68.895 68.868 0.045 0.000 0.612 6 I N 2.924 123.552 120.570 0.097 0.000 2.603 6 I HA 0.637 4.811 4.170 0.007 0.000 0.300 6 I C -1.045 175.163 176.117 0.153 0.000 1.017 6 I CA -1.261 60.140 61.300 0.168 0.000 1.098 6 I CB 1.226 39.403 38.000 0.295 0.000 1.279 6 I HN 0.051 nan 8.210 nan 0.000 0.437 7 D N 2.861 123.343 120.400 0.137 0.000 2.472 7 D HA 0.056 4.700 4.640 0.007 0.000 0.237 7 D C 1.184 177.505 176.300 0.035 0.000 1.141 7 D CA 0.249 54.238 54.000 -0.018 0.000 0.875 7 D CB 1.041 41.725 40.800 -0.193 0.000 1.192 7 D HN 0.799 nan 8.370 nan 0.000 0.450 8 T N -2.370 112.143 114.554 -0.070 0.000 3.001 8 T HA 0.087 4.441 4.350 0.007 0.000 0.251 8 T C 0.099 174.789 174.700 -0.017 0.000 1.040 8 T CA -0.297 61.822 62.100 0.032 0.000 0.985 8 T CB 0.313 69.127 68.868 -0.089 0.000 1.011 8 T HN 0.075 nan 8.240 nan 0.000 0.509 9 D N 0.933 121.155 120.400 -0.297 0.000 2.391 9 D HA 0.595 5.239 4.640 0.007 0.000 0.245 9 D C -1.296 174.725 176.300 -0.464 0.000 1.069 9 D CA -0.355 53.511 54.000 -0.223 0.000 0.831 9 D CB 1.127 41.856 40.800 -0.118 0.000 1.204 9 D HN 0.292 nan 8.370 nan 0.000 0.503 10 Y N 0.261 120.617 120.300 0.093 0.000 2.605 10 Y HA 0.254 4.807 4.550 0.004 0.000 0.343 10 Y C 1.000 176.938 175.900 0.063 0.000 1.036 10 Y CA -0.960 57.186 58.100 0.075 0.000 1.065 10 Y CB 1.422 39.924 38.460 0.070 0.000 1.288 10 Y HN 0.129 nan 8.280 nan 0.000 0.481 11 D N 0.191 120.721 120.400 0.216 0.000 2.123 11 D HA 0.027 4.671 4.640 0.007 0.000 0.200 11 D C -0.229 176.136 176.300 0.108 0.000 0.976 11 D CA 1.476 55.551 54.000 0.125 0.000 0.831 11 D CB 0.306 41.157 40.800 0.085 0.000 0.974 11 D HN 0.135 nan 8.370 nan 0.000 0.469 12 V N 0.717 120.691 119.914 0.100 0.000 2.841 12 V HA 0.385 4.509 4.120 0.007 0.000 0.310 12 V C -0.390 175.688 176.094 -0.026 0.000 1.090 12 V CA -0.815 61.496 62.300 0.018 0.000 0.930 12 V CB 2.950 34.736 31.823 -0.062 0.000 1.014 12 V HN -0.134 nan 8.190 nan 0.000 0.425 13 I N 3.274 123.804 120.570 -0.066 0.000 2.378 13 I HA 0.538 4.712 4.170 0.007 0.000 0.291 13 I C -0.780 175.148 176.117 -0.315 0.000 0.992 13 I CA -0.787 60.407 61.300 -0.176 0.000 1.154 13 I CB 2.016 40.006 38.000 -0.017 0.000 1.315 13 I HN 0.303 nan 8.210 nan 0.000 0.448 14 V N 7.379 127.021 119.914 -0.453 0.000 2.459 14 V HA 0.457 4.581 4.120 0.007 0.000 0.295 14 V C -0.087 175.591 176.094 -0.694 0.000 1.029 14 V CA -0.610 61.318 62.300 -0.619 0.000 0.874 14 V CB 1.782 33.079 31.823 -0.877 0.000 0.985 14 V HN 0.460 nan 8.190 nan 0.000 0.438 15 L N 4.336 125.194 121.223 -0.608 0.000 2.313 15 L HA 0.895 5.239 4.340 0.007 0.000 0.283 15 L C 0.585 177.075 176.870 -0.634 0.000 1.013 15 L CA -0.335 54.040 54.840 -0.776 0.000 0.816 15 L CB 1.448 42.806 42.059 -1.168 0.000 1.236 15 L HN 0.949 nan 8.230 nan 0.000 0.419 16 G N 1.313 109.922 108.800 -0.318 0.000 2.785 16 G HA2 -0.148 3.816 3.960 0.007 0.000 0.686 16 G HA3 -0.148 3.816 3.960 0.007 0.000 0.686 16 G C 0.040 175.074 174.900 0.224 0.000 1.155 16 G CA -0.248 44.918 45.100 0.110 0.000 0.760 16 G HN 0.792 nan 8.290 nan 0.000 0.624 17 T N -0.187 114.517 114.554 0.251 0.000 3.215 17 T HA 0.588 4.941 4.350 0.007 0.000 0.271 17 T C 1.350 176.194 174.700 0.239 0.000 1.012 17 T CA 0.879 63.136 62.100 0.263 0.000 0.899 17 T CB 0.608 69.661 68.868 0.308 0.000 1.089 17 T HN 1.893 nan 8.240 nan 0.000 0.552 18 G N 1.298 110.248 108.800 0.251 0.000 2.559 18 G HA2 0.325 4.289 3.960 0.007 0.000 0.235 18 G HA3 0.325 4.289 3.960 0.007 0.000 0.235 18 G C 0.924 175.972 174.900 0.247 0.000 1.266 18 G CA -0.496 44.779 45.100 0.291 0.000 0.847 18 G HN 0.295 nan 8.290 nan 0.000 0.583 19 I N 1.336 122.034 120.570 0.214 0.000 2.194 19 I HA -0.208 3.966 4.170 0.007 0.000 0.246 19 I C 2.759 178.947 176.117 0.117 0.000 1.093 19 I CA 2.435 63.817 61.300 0.136 0.000 1.355 19 I CB -0.326 37.720 38.000 0.077 0.000 1.046 19 I HN 0.542 nan 8.210 nan 0.000 0.413 20 T N 0.131 114.834 114.554 0.249 0.000 2.708 20 T HA -0.178 4.176 4.350 0.007 0.000 0.266 20 T C 1.746 176.468 174.700 0.036 0.000 1.037 20 T CA 1.785 63.972 62.100 0.145 0.000 1.146 20 T CB -0.267 68.699 68.868 0.165 0.000 0.865 20 T HN 0.345 nan 8.240 nan 0.000 0.435 21 E N 0.381 120.616 120.200 0.058 0.000 2.077 21 E HA -0.077 4.277 4.350 0.007 0.000 0.193 21 E C 2.445 179.045 176.600 0.000 0.000 0.989 21 E CA 0.855 57.256 56.400 0.001 0.000 0.800 21 E CB -0.694 29.016 29.700 0.016 0.000 0.746 21 E HN 0.466 nan 8.360 nan 0.000 0.452 22 C N 0.034 119.322 119.300 -0.020 0.000 2.413 22 C HA -0.100 4.364 4.460 0.007 0.000 0.276 22 C C 2.533 176.977 174.990 -0.910 0.000 1.248 22 C CA 0.441 59.294 59.018 -0.275 0.000 1.742 22 C CB -0.894 26.711 27.740 -0.225 0.000 2.017 22 C HN 0.387 nan 8.230 nan 0.000 0.481 23 I N 0.362 120.509 120.570 -0.706 0.000 2.202 23 I HA -0.194 3.980 4.170 0.007 0.000 0.242 23 I C 2.360 178.307 176.117 -0.283 0.000 1.091 23 I CA 1.488 62.424 61.300 -0.606 0.000 1.368 23 I CB -0.392 37.499 38.000 -0.183 0.000 1.058 23 I HN 0.294 nan 8.210 nan 0.000 0.410 24 L N -0.343 120.788 121.223 -0.153 0.000 2.046 24 L HA -0.229 4.115 4.340 0.007 0.000 0.208 24 L C 2.731 179.571 176.870 -0.051 0.000 1.077 24 L CA 1.358 56.170 54.840 -0.046 0.000 0.747 24 L CB -0.592 41.444 42.059 -0.039 0.000 0.896 24 L HN 0.210 nan 8.230 nan 0.000 0.432 25 S N -0.136 115.513 115.700 -0.083 0.000 2.359 25 S HA -0.168 4.306 4.470 0.007 0.000 0.224 25 S C 2.052 176.677 174.600 0.042 0.000 1.035 25 S CA 1.505 59.707 58.200 0.005 0.000 1.018 25 S CB -0.536 62.785 63.200 0.203 0.000 0.876 25 S HN 0.550 nan 8.310 nan 0.000 0.448 26 G N 1.373 110.157 108.800 -0.026 0.000 2.446 26 G HA2 -0.134 3.830 3.960 0.007 0.000 0.217 26 G HA3 -0.134 3.830 3.960 0.007 0.000 0.217 26 G C 1.432 176.370 174.900 0.063 0.000 1.168 26 G CA 0.914 46.089 45.100 0.124 0.000 0.771 26 G HN 0.513 nan 8.290 nan 0.000 0.551 27 L N -0.194 121.070 121.223 0.069 0.000 2.046 27 L HA 0.005 4.348 4.340 0.007 0.000 0.208 27 L C 2.904 179.852 176.870 0.130 0.000 1.077 27 L CA 0.555 55.469 54.840 0.123 0.000 0.747 27 L CB -0.306 41.830 42.059 0.129 0.000 0.896 27 L HN 0.195 nan 8.230 nan 0.000 0.432 28 L N -1.387 119.893 121.223 0.095 0.000 2.072 28 L HA -0.151 4.193 4.340 0.007 0.000 0.205 28 L C 2.687 179.564 176.870 0.011 0.000 1.079 28 L CA 0.871 55.746 54.840 0.058 0.000 0.752 28 L CB -0.454 41.608 42.059 0.004 0.000 0.906 28 L HN 0.149 nan 8.230 nan 0.000 0.436 29 S N -0.431 115.256 115.700 -0.022 0.000 2.383 29 S HA -0.149 4.325 4.470 0.007 0.000 0.229 29 S C 1.975 176.373 174.600 -0.337 0.000 1.030 29 S CA 1.174 59.326 58.200 -0.080 0.000 1.002 29 S CB -0.194 62.995 63.200 -0.019 0.000 0.829 29 S HN 0.171 nan 8.310 nan 0.000 0.467 30 V N 1.952 121.604 119.914 -0.437 0.000 2.667 30 V HA -0.097 4.027 4.120 0.007 0.000 0.252 30 V C 1.542 177.560 176.094 -0.127 0.000 1.065 30 V CA 1.378 63.379 62.300 -0.498 0.000 1.083 30 V CB -0.526 31.056 31.823 -0.401 0.000 0.692 30 V HN 0.345 nan 8.190 nan 0.000 0.468 31 D N 0.124 120.523 120.400 -0.003 0.000 2.363 31 D HA 0.125 4.769 4.640 0.007 0.000 0.226 31 D C 1.837 178.178 176.300 0.068 0.000 1.020 31 D CA 1.124 55.174 54.000 0.084 0.000 0.892 31 D CB 0.352 41.234 40.800 0.136 0.000 0.900 31 D HN 0.511 nan 8.370 nan 0.000 0.531 32 G N 0.285 109.117 108.800 0.053 0.000 2.176 32 G HA2 -0.248 3.716 3.960 0.007 0.000 0.232 32 G HA3 -0.248 3.716 3.960 0.007 0.000 0.232 32 G C 0.366 175.319 174.900 0.088 0.000 0.986 32 G CA -0.224 44.930 45.100 0.090 0.000 0.643 32 G HN 0.194 nan 8.290 nan 0.000 0.522 33 K N 0.601 121.042 120.400 0.069 0.000 2.258 33 K HA 0.338 4.662 4.320 0.007 0.000 0.264 33 K C 0.210 176.871 176.600 0.101 0.000 1.007 33 K CA -0.339 55.990 56.287 0.070 0.000 0.941 33 K CB 1.271 33.795 32.500 0.040 0.000 0.966 33 K HN 0.338 nan 8.250 nan 0.000 0.480 34 K N 2.093 122.567 120.400 0.124 0.000 2.281 34 K HA 0.175 4.499 4.320 0.007 0.000 0.272 34 K C -0.688 176.037 176.600 0.208 0.000 1.048 34 K CA -0.508 55.889 56.287 0.184 0.000 0.898 34 K CB 0.855 33.472 32.500 0.195 0.000 1.128 34 K HN 0.454 nan 8.250 nan 0.000 0.460 35 V N 4.365 124.366 119.914 0.144 0.000 2.513 35 V HA 0.533 4.657 4.120 0.007 0.000 0.299 35 V C -1.282 174.714 176.094 -0.164 0.000 1.035 35 V CA -1.049 61.260 62.300 0.014 0.000 0.889 35 V CB 1.472 33.292 31.823 -0.006 0.000 0.988 35 V HN 0.730 nan 8.190 nan 0.000 0.440 36 L N 5.519 126.453 121.223 -0.482 0.000 2.272 36 L HA 0.601 4.945 4.340 0.007 0.000 0.289 36 L C -0.495 176.107 176.870 -0.447 0.000 1.032 36 L CA 0.010 54.423 54.840 -0.712 0.000 0.810 36 L CB 0.978 42.208 42.059 -1.381 0.000 1.205 36 L HN 0.944 nan 8.230 nan 0.000 0.422 37 H N 4.930 123.722 119.070 -0.464 0.000 2.638 37 H HA 0.616 5.175 4.556 0.006 0.000 0.317 37 H C -0.933 174.105 175.328 -0.483 0.000 1.006 37 H CA -0.591 55.133 56.048 -0.541 0.000 1.222 37 H CB 0.841 30.052 29.762 -0.919 0.000 1.419 37 H HN 0.622 nan 8.280 nan 0.000 0.489 38 I N 3.561 123.987 120.570 -0.240 0.000 2.562 38 I HA 0.282 4.456 4.170 0.007 0.000 0.301 38 I C -0.570 175.494 176.117 -0.088 0.000 1.003 38 I CA -0.716 60.480 61.300 -0.173 0.000 1.127 38 I CB 1.884 39.761 38.000 -0.205 0.000 1.304 38 I HN 0.560 nan 8.210 nan 0.000 0.446 39 D N 3.493 123.883 120.400 -0.017 0.000 2.896 39 D HA 0.175 4.819 4.640 0.007 0.000 0.241 39 D C 0.207 176.548 176.300 0.068 0.000 1.188 39 D CA -0.568 53.473 54.000 0.069 0.000 0.879 39 D CB 2.194 43.022 40.800 0.048 0.000 1.553 39 D HN 0.653 nan 8.370 nan 0.000 0.515 40 K N 1.626 122.117 120.400 0.151 0.000 2.439 40 K HA 0.028 4.352 4.320 0.007 0.000 0.197 40 K C 0.393 176.972 176.600 -0.035 0.000 1.041 40 K CA 0.428 56.745 56.287 0.049 0.000 0.970 40 K CB 0.427 32.934 32.500 0.011 0.000 0.773 40 K HN 0.339 nan 8.250 nan 0.000 0.479 41 Q N 1.321 121.070 119.800 -0.084 0.000 2.205 41 Q HA 0.046 4.390 4.340 0.007 0.000 0.249 41 Q C -0.207 175.678 176.000 -0.192 0.000 0.948 41 Q CA -0.324 55.363 55.803 -0.193 0.000 0.895 41 Q CB 1.574 30.053 28.738 -0.431 0.000 1.249 41 Q HN 0.264 nan 8.270 nan 0.000 0.458 42 D N -1.119 119.200 120.400 -0.136 0.000 2.347 42 D HA -0.102 4.542 4.640 0.007 0.000 0.215 42 D C 0.243 176.483 176.300 -0.100 0.000 0.976 42 D CA 0.830 54.786 54.000 -0.073 0.000 0.884 42 D CB 0.122 40.930 40.800 0.013 0.000 0.915 42 D HN 0.520 nan 8.370 nan 0.000 0.526 43 H N -2.390 116.612 119.070 -0.113 0.000 2.771 43 H HA 0.389 4.949 4.556 0.007 0.000 0.367 43 H C -0.934 174.331 175.328 -0.105 0.000 1.172 43 H CA -1.054 54.907 56.048 -0.144 0.000 1.186 43 H CB 0.207 29.945 29.762 -0.040 0.000 1.790 43 H HN -0.179 nan 8.280 nan 0.000 0.556 44 Y N -0.550 119.850 120.300 0.166 0.000 2.314 44 Y HA 0.365 4.918 4.550 0.005 0.000 0.334 44 Y C 1.666 177.681 175.900 0.191 0.000 1.266 44 Y CA 1.499 59.676 58.100 0.128 0.000 1.391 44 Y CB 0.943 39.474 38.460 0.118 0.000 1.306 44 Y HN 1.054 nan 8.280 nan 0.000 0.558 45 G N -0.445 108.562 108.800 0.345 0.000 2.255 45 G HA2 0.047 4.011 3.960 0.007 0.000 0.196 45 G HA3 0.047 4.011 3.960 0.007 0.000 0.196 45 G C 0.852 175.894 174.900 0.236 0.000 0.998 45 G CA 0.234 45.491 45.100 0.262 0.000 0.656 45 G HN 1.588 nan 8.290 nan 0.000 0.490 46 G N 0.566 109.491 108.800 0.208 0.000 2.634 46 G HA2 -0.367 3.596 3.960 0.007 0.000 0.318 46 G HA3 -0.367 3.596 3.960 0.007 0.000 0.318 46 G C 0.760 175.782 174.900 0.205 0.000 1.207 46 G CA 1.107 46.326 45.100 0.198 0.000 0.987 46 G HN 0.958 nan 8.290 nan 0.000 0.547 47 E N 1.675 122.026 120.200 0.251 0.000 2.489 47 E HA 0.395 4.749 4.350 0.007 0.000 0.193 47 E C 1.321 178.063 176.600 0.238 0.000 1.057 47 E CA 0.835 57.377 56.400 0.236 0.000 0.866 47 E CB 0.471 30.321 29.700 0.250 0.000 0.916 47 E HN 1.008 nan 8.360 nan 0.000 0.500 48 A N 0.953 123.897 122.820 0.207 0.000 3.308 48 A HA 0.585 4.909 4.320 0.007 0.000 0.275 48 A C 0.185 177.832 177.584 0.105 0.000 0.950 48 A CA -0.304 51.787 52.037 0.090 0.000 0.987 48 A CB 0.187 19.096 19.000 -0.151 0.000 1.146 48 A HN 0.076 nan 8.150 nan 0.000 0.488 49 A N 0.198 123.111 122.820 0.155 0.000 2.332 49 A HA 0.666 4.990 4.320 0.007 0.000 0.258 49 A C 0.676 178.327 177.584 0.111 0.000 1.087 49 A CA 0.063 52.206 52.037 0.177 0.000 0.802 49 A CB 0.433 19.575 19.000 0.236 0.000 1.042 49 A HN 0.958 nan 8.150 nan 0.000 0.489 50 S N -0.178 115.589 115.700 0.113 0.000 2.499 50 S HA 0.538 5.012 4.470 0.007 0.000 0.279 50 S C -0.232 174.396 174.600 0.047 0.000 1.219 50 S CA -0.079 58.172 58.200 0.086 0.000 1.062 50 S CB 0.003 63.262 63.200 0.099 0.000 0.978 50 S HN 1.685 nan 8.310 nan 0.000 0.489 51 V N 2.576 122.510 119.914 0.033 0.000 2.914 51 V HA 0.846 4.970 4.120 0.007 0.000 0.314 51 V C 0.344 176.454 176.094 0.026 0.000 1.084 51 V CA -0.693 61.602 62.300 -0.007 0.000 0.963 51 V CB 1.100 32.896 31.823 -0.045 0.000 1.025 51 V HN 0.913 nan 8.190 nan 0.000 0.432 52 T N 0.658 115.221 114.554 0.015 0.000 2.788 52 T HA 0.311 4.665 4.350 0.007 0.000 0.287 52 T C 0.942 175.616 174.700 -0.042 0.000 1.007 52 T CA 0.351 62.478 62.100 0.046 0.000 1.005 52 T CB 1.057 69.949 68.868 0.040 0.000 1.012 52 T HN 0.935 nan 8.240 nan 0.000 0.530 53 L N 1.616 122.772 121.223 -0.112 0.000 2.046 53 L HA -0.028 4.316 4.340 0.007 0.000 0.208 53 L C 2.821 179.607 176.870 -0.140 0.000 1.077 53 L CA 2.568 57.200 54.840 -0.346 0.000 0.747 53 L CB -1.375 40.180 42.059 -0.841 0.000 0.896 53 L HN 0.975 nan 8.230 nan 0.000 0.432 54 S N -1.361 114.302 115.700 -0.062 0.000 2.356 54 S HA -0.286 4.188 4.470 0.007 0.000 0.223 54 S C 1.895 176.517 174.600 0.036 0.000 1.032 54 S CA 1.322 59.536 58.200 0.023 0.000 1.005 54 S CB -0.841 62.349 63.200 -0.017 0.000 0.867 54 S HN 0.641 nan 8.310 nan 0.000 0.449 55 Q N 0.449 120.236 119.800 -0.021 0.000 2.096 55 Q HA -0.079 4.265 4.340 0.007 0.000 0.204 55 Q C 2.250 178.222 176.000 -0.047 0.000 0.982 55 Q CA 1.500 57.278 55.803 -0.041 0.000 0.850 55 Q CB -0.446 28.250 28.738 -0.070 0.000 0.901 55 Q HN 0.491 nan 8.270 nan 0.000 0.422 56 L N -0.454 120.705 121.223 -0.107 0.000 2.017 56 L HA -0.212 4.132 4.340 0.007 0.000 0.208 56 L C 1.899 178.725 176.870 -0.073 0.000 1.073 56 L CA 1.778 56.503 54.840 -0.193 0.000 0.745 56 L CB -0.581 41.108 42.059 -0.617 0.000 0.894 56 L HN 0.167 nan 8.230 nan 0.000 0.432 57 Y N -0.009 120.266 120.300 -0.042 0.000 2.097 57 Y HA -0.267 4.286 4.550 0.006 0.000 0.282 57 Y C 2.762 178.738 175.900 0.127 0.000 1.152 57 Y CA 1.984 60.196 58.100 0.185 0.000 1.136 57 Y CB -0.364 38.163 38.460 0.112 0.000 0.975 57 Y HN 0.225 nan 8.280 nan 0.000 0.498 58 E N 0.385 120.698 120.200 0.188 0.000 2.097 58 E HA -0.250 4.104 4.350 0.007 0.000 0.196 58 E C 2.177 178.785 176.600 0.013 0.000 1.000 58 E CA 1.221 57.669 56.400 0.080 0.000 0.804 58 E CB -0.191 29.523 29.700 0.024 0.000 0.740 58 E HN 0.389 nan 8.360 nan 0.000 0.454 59 K N -0.916 119.450 120.400 -0.058 0.000 2.103 59 K HA -0.083 4.241 4.320 0.007 0.000 0.204 59 K C 1.761 178.141 176.600 -0.367 0.000 1.052 59 K CA 0.902 57.022 56.287 -0.278 0.000 0.945 59 K CB 0.059 32.280 32.500 -0.466 0.000 0.722 59 K HN 0.070 nan 8.250 nan 0.000 0.443 60 F N 0.126 120.124 119.950 0.079 0.000 2.712 60 F HA 0.166 4.697 4.527 0.006 0.000 0.297 60 F C 0.440 176.290 175.800 0.082 0.000 1.114 60 F CA -0.326 57.736 58.000 0.103 0.000 1.305 60 F CB 0.690 39.813 39.000 0.204 0.000 1.086 60 F HN -0.365 nan 8.300 nan 0.000 0.599 61 K N 1.392 121.952 120.400 0.266 0.000 2.206 61 K HA 0.179 4.503 4.320 0.007 0.000 0.264 61 K C 0.661 177.338 176.600 0.129 0.000 0.967 61 K CA -0.275 56.126 56.287 0.190 0.000 0.844 61 K CB 1.763 34.427 32.500 0.273 0.000 1.099 61 K HN 0.101 nan 8.250 nan 0.000 0.441 62 Q N 1.890 121.741 119.800 0.084 0.000 2.030 62 Q HA -0.185 4.159 4.340 0.007 0.000 0.204 62 Q C -0.490 175.543 176.000 0.055 0.000 0.986 62 Q CA 1.815 57.651 55.803 0.054 0.000 0.843 62 Q CB 0.221 28.980 28.738 0.034 0.000 0.904 62 Q HN 0.626 nan 8.270 nan 0.000 0.420 63 N N 1.512 120.250 118.700 0.063 0.000 2.776 63 N HA 0.322 5.066 4.740 0.007 0.000 0.245 63 N C -2.699 172.857 175.510 0.078 0.000 1.121 63 N CA -1.371 51.711 53.050 0.054 0.000 0.852 63 N CB 1.211 39.716 38.487 0.030 0.000 1.142 63 N HN 0.046 nan 8.380 nan 0.000 0.514 64 P HA 0.086 nan 4.420 nan 0.000 0.268 64 P C 0.649 177.921 177.300 -0.047 0.000 1.205 64 P CA -0.401 62.765 63.100 0.109 0.000 0.771 64 P CB 0.879 32.653 31.700 0.124 0.000 0.858 65 I N -0.390 120.061 120.570 -0.198 0.000 3.246 65 I HA 0.132 4.306 4.170 0.007 0.000 0.280 65 I C 0.664 176.663 176.117 -0.195 0.000 1.239 65 I CA -0.587 60.587 61.300 -0.209 0.000 1.336 65 I CB -0.051 37.788 38.000 -0.269 0.000 1.383 65 I HN 0.367 nan 8.210 nan 0.000 0.617 66 S N 1.801 117.422 115.700 -0.132 0.000 2.617 66 S HA 0.180 4.654 4.470 0.007 0.000 0.269 66 S C 0.828 175.364 174.600 -0.108 0.000 1.292 66 S CA -0.555 57.587 58.200 -0.097 0.000 1.010 66 S CB 1.563 64.725 63.200 -0.063 0.000 0.944 66 S HN 0.862 nan 8.310 nan 0.000 0.536 67 K N 0.974 121.327 120.400 -0.077 0.000 2.160 67 K HA -0.205 4.119 4.320 0.007 0.000 0.206 67 K C 1.759 178.329 176.600 -0.050 0.000 1.047 67 K CA 1.945 58.195 56.287 -0.061 0.000 0.930 67 K CB -0.256 32.221 32.500 -0.038 0.000 0.720 67 K HN 0.813 nan 8.250 nan 0.000 0.450 68 E N 0.270 120.442 120.200 -0.047 0.000 2.028 68 E HA -0.216 4.138 4.350 0.007 0.000 0.191 68 E C 2.062 178.632 176.600 -0.050 0.000 0.988 68 E CA 1.395 57.772 56.400 -0.038 0.000 0.799 68 E CB -0.067 29.613 29.700 -0.033 0.000 0.755 68 E HN 0.392 nan 8.360 nan 0.000 0.447 69 E N 1.132 121.293 120.200 -0.066 0.000 2.047 69 E HA -0.216 4.138 4.350 0.007 0.000 0.191 69 E C 2.285 178.826 176.600 -0.098 0.000 0.987 69 E CA 0.765 57.117 56.400 -0.081 0.000 0.799 69 E CB 0.066 29.717 29.700 -0.081 0.000 0.752 69 E HN 0.040 nan 8.360 nan 0.000 0.449 70 R N 0.578 121.025 120.500 -0.088 0.000 2.080 70 R HA -0.176 4.168 4.340 0.007 0.000 0.236 70 R C 2.050 178.357 176.300 0.012 0.000 1.137 70 R CA 1.989 58.079 56.100 -0.017 0.000 0.943 70 R CB -0.082 30.157 30.300 -0.101 0.000 0.846 70 R HN 0.209 nan 8.270 nan 0.000 0.431 71 E N -0.302 119.892 120.200 -0.009 0.000 2.274 71 E HA -0.118 4.236 4.350 0.007 0.000 0.194 71 E C 1.869 178.479 176.600 0.017 0.000 0.996 71 E CA 1.237 57.652 56.400 0.025 0.000 0.840 71 E CB 0.155 29.868 29.700 0.022 0.000 0.772 71 E HN 0.453 nan 8.360 nan 0.000 0.491 72 S N 0.530 116.211 115.700 -0.032 0.000 2.425 72 S HA -0.006 4.468 4.470 0.007 0.000 0.225 72 S C 1.798 176.345 174.600 -0.088 0.000 1.024 72 S CA 0.434 58.611 58.200 -0.040 0.000 0.951 72 S CB 0.132 63.304 63.200 -0.047 0.000 0.796 72 S HN 0.047 nan 8.310 nan 0.000 0.498 73 K N -0.416 119.844 120.400 -0.234 0.000 2.137 73 K HA 0.214 4.538 4.320 0.007 0.000 0.202 73 K C 0.479 176.757 176.600 -0.536 0.000 1.052 73 K CA 0.990 56.958 56.287 -0.532 0.000 0.961 73 K CB -0.032 31.849 32.500 -1.032 0.000 0.741 73 K HN 0.479 nan 8.250 nan 0.000 0.452 74 F N -0.692 119.293 119.950 0.058 0.000 2.817 74 F HA 0.282 4.813 4.527 0.007 0.000 0.333 74 F C 0.917 176.848 175.800 0.218 0.000 1.085 74 F CA 0.088 58.073 58.000 -0.025 0.000 1.170 74 F CB 0.923 39.746 39.000 -0.295 0.000 1.066 74 F HN 0.101 nan 8.300 nan 0.000 0.564 75 G N 1.130 110.106 108.800 0.294 0.000 2.615 75 G HA2 -0.228 3.736 3.960 0.007 0.000 0.218 75 G HA3 -0.228 3.736 3.960 0.007 0.000 0.218 75 G C -0.528 174.525 174.900 0.255 0.000 1.339 75 G CA -0.844 44.427 45.100 0.284 0.000 0.884 75 G HN 0.186 nan 8.290 nan 0.000 0.559 76 K N -0.218 120.336 120.400 0.257 0.000 2.143 76 K HA 0.412 4.736 4.320 0.007 0.000 0.272 76 K C 0.813 177.587 176.600 0.290 0.000 1.001 76 K CA -0.268 56.137 56.287 0.198 0.000 0.915 76 K CB 0.898 33.483 32.500 0.142 0.000 1.047 76 K HN 0.413 nan 8.250 nan 0.000 0.458 77 D N 2.255 122.760 120.400 0.176 0.000 2.190 77 D HA -0.201 4.443 4.640 0.007 0.000 0.200 77 D C 1.697 178.143 176.300 0.243 0.000 0.992 77 D CA 1.282 55.390 54.000 0.181 0.000 0.854 77 D CB 0.175 41.019 40.800 0.074 0.000 0.936 77 D HN 0.566 nan 8.370 nan 0.000 0.462 78 R N 0.371 120.982 120.500 0.185 0.000 2.159 78 R HA -0.117 4.226 4.340 0.007 0.000 0.237 78 R C 0.759 177.162 176.300 0.171 0.000 1.131 78 R CA 1.396 57.586 56.100 0.151 0.000 0.982 78 R CB -0.227 30.139 30.300 0.110 0.000 0.868 78 R HN 0.052 nan 8.270 nan 0.000 0.453 79 D N -0.545 119.980 120.400 0.209 0.000 2.349 79 D HA 0.016 4.660 4.640 0.007 0.000 0.215 79 D C -0.562 175.686 176.300 -0.087 0.000 1.016 79 D CA 0.527 54.562 54.000 0.059 0.000 0.870 79 D CB 0.074 40.874 40.800 -0.001 0.000 0.917 79 D HN 0.223 nan 8.370 nan 0.000 0.524 80 W N 1.744 123.068 121.300 0.039 0.000 2.329 80 W HA 0.380 5.044 4.660 0.006 0.000 0.312 80 W C 0.095 176.630 176.519 0.027 0.000 1.054 80 W CA -0.671 56.682 57.345 0.013 0.000 1.245 80 W CB 0.692 30.136 29.460 -0.027 0.000 1.255 80 W HN -0.308 nan 8.180 nan 0.000 0.436 81 N N 3.464 122.271 118.700 0.179 0.000 2.804 81 N HA 0.184 4.928 4.740 0.007 0.000 0.251 81 N C -1.375 174.219 175.510 0.140 0.000 1.250 81 N CA -0.310 52.833 53.050 0.155 0.000 0.820 81 N CB 1.642 40.224 38.487 0.158 0.000 1.156 81 N HN 0.055 nan 8.380 nan 0.000 0.512 82 V N 1.523 121.519 119.914 0.138 0.000 2.353 82 V HA 0.123 4.247 4.120 0.007 0.000 0.264 82 V C 0.297 176.440 176.094 0.081 0.000 1.049 82 V CA -0.680 61.682 62.300 0.104 0.000 0.896 82 V CB 0.703 32.563 31.823 0.061 0.000 1.025 82 V HN 0.326 nan 8.190 nan 0.000 0.475 83 D N 4.189 124.648 120.400 0.099 0.000 2.383 83 D HA 0.154 4.798 4.640 0.007 0.000 0.252 83 D C 1.184 177.516 176.300 0.054 0.000 1.166 83 D CA 0.019 54.071 54.000 0.087 0.000 0.879 83 D CB 1.929 42.801 40.800 0.121 0.000 1.164 83 D HN 0.343 nan 8.370 nan 0.000 0.462 84 L N 2.051 123.313 121.223 0.065 0.000 2.083 84 L HA -0.040 4.304 4.340 0.007 0.000 0.209 84 L C 1.045 177.940 176.870 0.041 0.000 1.083 84 L CA 1.058 55.949 54.840 0.084 0.000 0.752 84 L CB -0.056 42.081 42.059 0.129 0.000 0.899 84 L HN 0.343 nan 8.230 nan 0.000 0.433 85 I N 0.862 121.431 120.570 -0.002 0.000 2.782 85 I HA 0.216 4.390 4.170 0.007 0.000 0.279 85 I C -2.384 173.658 176.117 -0.125 0.000 1.247 85 I CA -1.518 59.741 61.300 -0.069 0.000 1.062 85 I CB 1.183 39.135 38.000 -0.079 0.000 1.421 85 I HN -0.132 nan 8.210 nan 0.000 0.558 86 P HA 0.320 nan 4.420 nan 0.000 0.281 86 P C -0.975 176.073 177.300 -0.420 0.000 1.252 86 P CA -0.269 62.740 63.100 -0.153 0.000 0.778 86 P CB 1.250 32.847 31.700 -0.171 0.000 0.895 87 K N 2.553 122.643 120.400 -0.516 0.000 2.469 87 K HA 0.493 4.817 4.320 0.007 0.000 0.254 87 K C -0.413 175.823 176.600 -0.607 0.000 0.939 87 K CA -0.657 55.097 56.287 -0.888 0.000 0.812 87 K CB 2.011 33.666 32.500 -1.409 0.000 1.301 87 K HN 0.332 nan 8.250 nan 0.000 0.433 88 F N 1.494 121.269 119.950 -0.291 0.000 2.377 88 F HA 0.336 4.867 4.527 0.006 0.000 0.328 88 F C 0.253 176.186 175.800 0.222 0.000 1.094 88 F CA -1.277 56.726 58.000 0.005 0.000 1.093 88 F CB 0.868 39.763 39.000 -0.176 0.000 1.214 88 F HN 0.188 nan 8.300 nan 0.000 0.518 89 L N 3.756 125.364 121.223 0.642 0.000 2.282 89 L HA 0.431 4.775 4.340 0.007 0.000 0.288 89 L C -0.333 176.785 176.870 0.413 0.000 1.033 89 L CA -0.802 54.358 54.840 0.533 0.000 0.807 89 L CB 1.245 43.523 42.059 0.364 0.000 1.209 89 L HN 0.623 nan 8.230 nan 0.000 0.423 90 M N 5.515 125.314 119.600 0.332 0.000 2.307 90 M HA 0.308 4.792 4.480 0.007 0.000 0.346 90 M C 1.143 177.465 176.300 0.036 0.000 1.552 90 M CA 0.867 56.256 55.300 0.149 0.000 1.116 90 M CB 0.785 33.440 32.600 0.092 0.000 1.889 90 M HN 0.820 nan 8.290 nan 0.000 0.460 91 A N 4.938 127.749 122.820 -0.015 0.000 1.892 91 A HA -0.199 4.125 4.320 0.007 0.000 0.218 91 A C 1.641 179.198 177.584 -0.044 0.000 1.188 91 A CA 2.245 54.280 52.037 -0.003 0.000 0.631 91 A CB -0.803 18.230 19.000 0.055 0.000 0.822 91 A HN 0.956 nan 8.150 nan 0.000 0.447 92 N N -0.408 118.243 118.700 -0.082 0.000 2.322 92 N HA 0.137 4.881 4.740 0.007 0.000 0.194 92 N C 0.856 176.328 175.510 -0.063 0.000 1.126 92 N CA 0.041 53.040 53.050 -0.084 0.000 0.845 92 N CB 0.174 38.594 38.487 -0.111 0.000 0.976 92 N HN 0.480 nan 8.380 nan 0.000 0.475 93 G N 0.617 109.392 108.800 -0.042 0.000 2.651 93 G HA2 -0.031 3.933 3.960 0.007 0.000 0.260 93 G HA3 -0.031 3.933 3.960 0.007 0.000 0.260 93 G C 0.645 175.534 174.900 -0.019 0.000 1.216 93 G CA -0.278 44.811 45.100 -0.019 0.000 0.913 93 G HN 0.135 nan 8.290 nan 0.000 0.535 94 E N -0.915 119.280 120.200 -0.009 0.000 2.110 94 E HA -0.159 4.195 4.350 0.007 0.000 0.193 94 E C 2.424 179.012 176.600 -0.020 0.000 0.988 94 E CA 0.627 57.017 56.400 -0.017 0.000 0.804 94 E CB -0.068 29.625 29.700 -0.011 0.000 0.745 94 E HN 0.326 nan 8.360 nan 0.000 0.458 95 L N 0.970 122.189 121.223 -0.005 0.000 2.093 95 L HA -0.162 4.182 4.340 0.007 0.000 0.208 95 L C 2.569 179.407 176.870 -0.053 0.000 1.085 95 L CA 2.237 57.063 54.840 -0.024 0.000 0.755 95 L CB -0.875 41.170 42.059 -0.023 0.000 0.904 95 L HN 0.189 nan 8.230 nan 0.000 0.435 96 T N -2.939 111.571 114.554 -0.074 0.000 2.684 96 T HA -0.234 4.120 4.350 0.007 0.000 0.267 96 T C 1.732 176.391 174.700 -0.068 0.000 1.036 96 T CA 2.009 64.033 62.100 -0.126 0.000 1.148 96 T CB -1.084 67.703 68.868 -0.135 0.000 0.863 96 T HN 0.529 nan 8.240 nan 0.000 0.436 97 N N 1.159 119.833 118.700 -0.042 0.000 2.166 97 N HA 0.048 4.792 4.740 0.007 0.000 0.186 97 N C 1.948 177.465 175.510 0.011 0.000 1.019 97 N CA 1.381 54.420 53.050 -0.018 0.000 0.856 97 N CB -0.426 38.045 38.487 -0.028 0.000 0.993 97 N HN 0.404 nan 8.380 nan 0.000 0.426 98 I N 0.871 121.439 120.570 -0.003 0.000 2.202 98 I HA -0.247 3.927 4.170 0.007 0.000 0.242 98 I C 1.957 178.135 176.117 0.101 0.000 1.091 98 I CA 1.007 62.322 61.300 0.025 0.000 1.368 98 I CB -0.230 37.760 38.000 -0.016 0.000 1.058 98 I HN 0.145 nan 8.210 nan 0.000 0.410 99 L N 0.335 121.597 121.223 0.065 0.000 2.042 99 L HA -0.236 4.108 4.340 0.007 0.000 0.210 99 L C 2.525 179.428 176.870 0.054 0.000 1.076 99 L CA 1.506 56.398 54.840 0.086 0.000 0.749 99 L CB -0.513 41.572 42.059 0.044 0.000 0.893 99 L HN 0.232 nan 8.230 nan 0.000 0.432 100 I N -0.813 119.777 120.570 0.032 0.000 2.179 100 I HA -0.351 3.823 4.170 0.007 0.000 0.242 100 I C 2.632 178.778 176.117 0.048 0.000 1.088 100 I CA 1.504 62.818 61.300 0.023 0.000 1.357 100 I CB -0.489 37.518 38.000 0.011 0.000 1.051 100 I HN 0.318 nan 8.210 nan 0.000 0.409 101 H N 1.270 120.337 119.070 -0.005 0.000 2.353 101 H HA -0.220 4.341 4.556 0.008 0.000 0.298 101 H C 2.326 177.666 175.328 0.020 0.000 1.103 101 H CA 2.575 58.624 56.048 0.001 0.000 1.293 101 H CB -0.241 29.512 29.762 -0.017 0.000 1.372 101 H HN 0.409 nan 8.280 nan 0.000 0.501 102 T N -3.390 111.171 114.554 0.013 0.000 3.035 102 T HA -0.074 4.279 4.350 0.007 0.000 0.268 102 T C 1.105 175.799 174.700 -0.008 0.000 1.109 102 T CA 1.120 63.224 62.100 0.008 0.000 1.119 102 T CB -0.126 68.901 68.868 0.264 0.000 0.900 102 T HN 0.551 nan 8.240 nan 0.000 0.503 103 D N -1.052 119.329 120.400 -0.033 0.000 3.028 103 D HA -0.158 4.486 4.640 0.007 0.000 0.207 103 D C 0.865 177.096 176.300 -0.115 0.000 1.100 103 D CA 0.787 54.752 54.000 -0.058 0.000 0.995 103 D CB -1.754 39.041 40.800 -0.008 0.000 1.108 103 D HN 0.331 nan 8.370 nan 0.000 0.421 104 V N 0.260 120.088 119.914 -0.142 0.000 2.688 104 V HA -0.224 3.900 4.120 0.007 0.000 0.256 104 V C 2.377 178.355 176.094 -0.194 0.000 1.084 104 V CA 2.901 65.034 62.300 -0.277 0.000 1.103 104 V CB -0.599 30.683 31.823 -0.900 0.000 0.688 104 V HN 0.633 nan 8.190 nan 0.000 0.480 105 T N -2.293 112.186 114.554 -0.124 0.000 3.025 105 T HA -0.149 4.205 4.350 0.007 0.000 0.270 105 T C 1.821 176.425 174.700 -0.159 0.000 1.126 105 T CA 0.693 62.767 62.100 -0.043 0.000 1.105 105 T CB -0.476 68.400 68.868 0.013 0.000 0.884 105 T HN 0.452 nan 8.240 nan 0.000 0.522 106 R N 0.032 120.306 120.500 -0.377 0.000 2.280 106 R HA 0.074 4.417 4.340 0.007 0.000 0.207 106 R C 0.740 176.624 176.300 -0.694 0.000 1.043 106 R CA 0.787 56.533 56.100 -0.591 0.000 1.006 106 R CB -0.233 29.566 30.300 -0.835 0.000 0.885 106 R HN 0.640 nan 8.270 nan 0.000 0.467 107 Y N -1.101 119.135 120.300 -0.106 0.000 2.500 107 Y HA 0.259 4.813 4.550 0.007 0.000 0.246 107 Y C 0.268 176.081 175.900 -0.145 0.000 1.146 107 Y CA -0.478 57.545 58.100 -0.128 0.000 1.230 107 Y CB 1.241 39.603 38.460 -0.163 0.000 1.214 107 Y HN -0.324 nan 8.280 nan 0.000 0.526 108 V N 0.843 120.721 119.914 -0.060 0.000 2.638 108 V HA 0.298 4.422 4.120 0.007 0.000 0.306 108 V C -1.164 174.837 176.094 -0.154 0.000 1.052 108 V CA -1.078 61.130 62.300 -0.154 0.000 0.885 108 V CB 2.199 33.873 31.823 -0.248 0.000 0.999 108 V HN -0.025 nan 8.190 nan 0.000 0.424 109 D N 3.530 123.816 120.400 -0.191 0.000 2.303 109 D HA 0.503 5.147 4.640 0.007 0.000 0.236 109 D C -0.810 175.353 176.300 -0.227 0.000 1.068 109 D CA 0.021 53.954 54.000 -0.113 0.000 0.830 109 D CB 1.663 42.435 40.800 -0.046 0.000 1.109 109 D HN 0.261 nan 8.370 nan 0.000 0.496 110 F N 1.557 121.500 119.950 -0.012 0.000 2.408 110 F HA 0.285 4.816 4.527 0.006 0.000 0.344 110 F C 1.008 176.796 175.800 -0.021 0.000 1.112 110 F CA -0.551 57.457 58.000 0.013 0.000 1.096 110 F CB 1.524 40.536 39.000 0.021 0.000 1.129 110 F HN -0.088 nan 8.300 nan 0.000 0.486 111 K N 3.155 123.686 120.400 0.219 0.000 2.207 111 K HA 0.283 4.607 4.320 0.007 0.000 0.255 111 K C -0.622 176.124 176.600 0.244 0.000 0.941 111 K CA -0.837 55.506 56.287 0.093 0.000 0.825 111 K CB 1.537 33.947 32.500 -0.149 0.000 1.119 111 K HN 0.753 nan 8.250 nan 0.000 0.430 112 Q N 2.851 122.665 119.800 0.023 0.000 2.311 112 Q HA 0.093 4.437 4.340 0.007 0.000 0.272 112 Q C -0.876 175.203 176.000 0.132 0.000 1.012 112 Q CA -0.428 55.396 55.803 0.035 0.000 0.891 112 Q CB 0.921 29.614 28.738 -0.074 0.000 1.201 112 Q HN 0.345 nan 8.270 nan 0.000 0.391 113 V N 4.430 124.377 119.914 0.055 0.000 2.637 113 V HA -0.033 4.091 4.120 0.007 0.000 0.296 113 V C 0.928 177.029 176.094 0.012 0.000 1.046 113 V CA 0.326 62.591 62.300 -0.057 0.000 1.066 113 V CB 1.429 32.971 31.823 -0.468 0.000 0.968 113 V HN 1.017 nan 8.190 nan 0.000 0.483 114 S N 2.620 118.352 115.700 0.052 0.000 2.428 114 S HA 0.152 4.626 4.470 0.007 0.000 0.230 114 S C 0.679 175.343 174.600 0.105 0.000 1.014 114 S CA 0.916 59.162 58.200 0.078 0.000 0.957 114 S CB 0.143 63.399 63.200 0.093 0.000 0.784 114 S HN 1.044 nan 8.310 nan 0.000 0.499 115 G N -0.308 108.583 108.800 0.151 0.000 2.684 115 G HA2 0.559 4.523 3.960 0.007 0.000 0.290 115 G HA3 0.559 4.523 3.960 0.007 0.000 0.290 115 G C -1.620 173.448 174.900 0.280 0.000 1.425 115 G CA -0.403 44.837 45.100 0.234 0.000 0.822 115 G HN 0.031 nan 8.290 nan 0.000 0.482 116 S N -0.516 115.298 115.700 0.189 0.000 2.677 116 S HA 0.745 5.219 4.470 0.007 0.000 0.283 116 S C -1.739 172.910 174.600 0.080 0.000 1.159 116 S CA -0.542 57.830 58.200 0.286 0.000 1.001 116 S CB 0.546 63.934 63.200 0.313 0.000 1.032 116 S HN 0.450 nan 8.310 nan 0.000 0.487 117 Y N 1.758 122.176 120.300 0.197 0.000 2.570 117 Y HA 0.775 5.329 4.550 0.006 0.000 0.345 117 Y C -0.162 175.835 175.900 0.162 0.000 1.014 117 Y CA -0.800 57.388 58.100 0.147 0.000 1.063 117 Y CB 1.974 40.501 38.460 0.111 0.000 1.272 117 Y HN 0.460 nan 8.280 nan 0.000 0.477 118 V N 2.872 122.967 119.914 0.300 0.000 2.841 118 V HA 0.495 4.619 4.120 0.007 0.000 0.310 118 V C -1.666 174.618 176.094 0.316 0.000 1.090 118 V CA -1.058 61.398 62.300 0.261 0.000 0.930 118 V CB 1.853 33.780 31.823 0.173 0.000 1.014 118 V HN 0.624 nan 8.190 nan 0.000 0.425 119 F N 6.102 126.132 119.950 0.134 0.000 2.404 119 F HA 0.661 5.192 4.527 0.007 0.000 0.345 119 F C -0.013 175.864 175.800 0.128 0.000 1.110 119 F CA -0.026 58.044 58.000 0.118 0.000 1.130 119 F CB 0.743 39.769 39.000 0.042 0.000 1.129 119 F HN 0.513 nan 8.300 nan 0.000 0.500 120 K N 5.839 126.067 120.400 -0.286 0.000 2.652 120 K HA 0.190 4.514 4.320 0.007 0.000 0.249 120 K C -1.077 175.315 176.600 -0.347 0.000 0.986 120 K CA -0.499 55.692 56.287 -0.160 0.000 0.867 120 K CB 1.092 33.572 32.500 -0.033 0.000 1.201 120 K HN 0.826 nan 8.250 nan 0.000 0.450 121 Q N 2.226 121.849 119.800 -0.294 0.000 2.443 121 Q HA -0.257 4.086 4.340 0.007 0.000 0.337 121 Q C 0.578 176.395 176.000 -0.305 0.000 1.401 121 Q CA 1.170 56.864 55.803 -0.182 0.000 0.943 121 Q CB -1.479 27.218 28.738 -0.068 0.000 1.177 121 Q HN 1.196 nan 8.270 nan 0.000 0.394 122 G N -0.828 107.597 108.800 -0.624 0.000 2.205 122 G HA2 -0.339 3.625 3.960 0.007 0.000 0.261 122 G HA3 -0.339 3.625 3.960 0.007 0.000 0.261 122 G C 0.041 174.694 174.900 -0.413 0.000 0.980 122 G CA 0.631 45.533 45.100 -0.330 0.000 0.632 122 G HN 0.338 nan 8.290 nan 0.000 0.533 123 K N 0.033 120.068 120.400 -0.608 0.000 2.385 123 K HA 0.720 5.044 4.320 0.007 0.000 0.248 123 K C 0.158 176.488 176.600 -0.450 0.000 0.955 123 K CA -0.878 55.147 56.287 -0.438 0.000 0.816 123 K CB 2.125 34.374 32.500 -0.418 0.000 1.250 123 K HN 0.432 nan 8.250 nan 0.000 0.434 124 I N -1.297 119.065 120.570 -0.347 0.000 2.525 124 I HA 0.545 4.719 4.170 0.007 0.000 0.301 124 I C -1.213 174.763 176.117 -0.235 0.000 0.992 124 I CA -0.767 60.468 61.300 -0.107 0.000 1.162 124 I CB 0.805 38.836 38.000 0.051 0.000 1.332 124 I HN 0.426 nan 8.210 nan 0.000 0.458 125 Y N 2.174 122.584 120.300 0.183 0.000 2.524 125 Y HA 0.466 5.020 4.550 0.006 0.000 0.347 125 Y C -0.230 175.617 175.900 -0.088 0.000 1.005 125 Y CA -1.112 57.034 58.100 0.076 0.000 1.025 125 Y CB 1.679 40.079 38.460 -0.101 0.000 1.275 125 Y HN 0.446 nan 8.280 nan 0.000 0.460 126 K N 1.419 121.684 120.400 -0.224 0.000 2.484 126 K HA 0.188 4.512 4.320 0.007 0.000 0.280 126 K C -0.744 175.677 176.600 -0.298 0.000 1.013 126 K CA -0.162 55.782 56.287 -0.573 0.000 1.029 126 K CB 0.472 32.727 32.500 -0.409 0.000 0.902 126 K HN 0.355 nan 8.250 nan 0.000 0.481 127 V N 6.990 126.759 119.914 -0.241 0.000 2.446 127 V HA 0.049 4.173 4.120 0.007 0.000 0.276 127 V C -1.787 174.263 176.094 -0.072 0.000 1.030 127 V CA -1.354 60.860 62.300 -0.143 0.000 1.033 127 V CB 0.160 32.006 31.823 0.037 0.000 0.993 127 V HN 0.705 nan 8.190 nan 0.000 0.477 128 P HA 0.294 nan 4.420 nan 0.000 0.282 128 P C 0.005 177.370 177.300 0.107 0.000 1.274 128 P CA -0.233 62.867 63.100 -0.001 0.000 0.770 128 P CB 1.549 33.241 31.700 -0.013 0.000 0.867 129 A N 3.548 126.431 122.820 0.105 0.000 2.431 129 A HA 0.214 4.538 4.320 0.007 0.000 0.239 129 A C 0.514 178.142 177.584 0.074 0.000 1.230 129 A CA 0.119 52.242 52.037 0.144 0.000 0.928 129 A CB -0.508 18.593 19.000 0.169 0.000 1.006 129 A HN 0.692 nan 8.150 nan 0.000 0.520 130 N N -2.117 116.615 118.700 0.053 0.000 2.972 130 N HA 0.262 5.006 4.740 0.007 0.000 0.262 130 N C 0.027 175.563 175.510 0.044 0.000 1.478 130 N CA -0.442 52.628 53.050 0.034 0.000 0.841 130 N CB 0.214 38.707 38.487 0.011 0.000 1.512 130 N HN -0.068 nan 8.380 nan 0.000 0.548 131 E N -0.267 119.956 120.200 0.038 0.000 2.077 131 E HA -0.019 4.335 4.350 0.007 0.000 0.193 131 E C 1.179 177.803 176.600 0.041 0.000 0.989 131 E CA 1.187 57.616 56.400 0.048 0.000 0.800 131 E CB -0.274 29.453 29.700 0.044 0.000 0.746 131 E HN 0.508 nan 8.360 nan 0.000 0.452 132 I N 1.384 121.971 120.570 0.029 0.000 2.226 132 I HA -0.261 3.913 4.170 0.007 0.000 0.245 132 I C 2.314 178.443 176.117 0.019 0.000 1.100 132 I CA 1.226 62.539 61.300 0.022 0.000 1.374 132 I CB -0.155 37.854 38.000 0.015 0.000 1.057 132 I HN 0.088 nan 8.210 nan 0.000 0.413 133 E N 0.678 120.889 120.200 0.017 0.000 2.106 133 E HA -0.185 4.169 4.350 0.007 0.000 0.192 133 E C 2.374 178.980 176.600 0.011 0.000 0.984 133 E CA 1.169 57.574 56.400 0.007 0.000 0.806 133 E CB -0.138 29.564 29.700 0.003 0.000 0.750 133 E HN 0.520 nan 8.360 nan 0.000 0.458 134 A N 1.610 124.453 122.820 0.038 0.000 1.902 134 A HA -0.164 4.159 4.320 0.007 0.000 0.217 134 A C 2.066 179.674 177.584 0.040 0.000 1.181 134 A CA 1.031 53.102 52.037 0.057 0.000 0.623 134 A CB -0.366 18.692 19.000 0.096 0.000 0.818 134 A HN 0.123 nan 8.150 nan 0.000 0.443 135 I N 0.740 121.333 120.570 0.037 0.000 2.756 135 I HA -0.108 4.066 4.170 0.007 0.000 0.262 135 I C 2.315 178.440 176.117 0.013 0.000 1.225 135 I CA 1.874 63.192 61.300 0.030 0.000 1.472 135 I CB -1.053 36.968 38.000 0.035 0.000 1.094 135 I HN 0.528 nan 8.210 nan 0.000 0.454 136 S N -1.379 114.325 115.700 0.007 0.000 2.540 136 S HA 0.097 4.571 4.470 0.007 0.000 0.218 136 S C 1.038 175.632 174.600 -0.009 0.000 0.977 136 S CA -0.357 57.843 58.200 0.000 0.000 0.918 136 S CB -0.031 63.170 63.200 0.003 0.000 0.806 136 S HN 0.237 nan 8.310 nan 0.000 0.496 137 S N 3.643 119.328 115.700 -0.024 0.000 2.455 137 S HA 0.342 4.816 4.470 0.007 0.000 0.278 137 S C -1.482 173.076 174.600 -0.070 0.000 1.216 137 S CA -1.426 56.740 58.200 -0.056 0.000 1.055 137 S CB 0.927 64.061 63.200 -0.110 0.000 0.939 137 S HN 0.301 nan 8.310 nan 0.000 0.494 138 P HA -0.016 nan 4.420 nan 0.000 0.239 138 P C 1.274 178.411 177.300 -0.271 0.000 1.184 138 P CA 0.428 63.501 63.100 -0.046 0.000 0.760 138 P CB 0.049 31.834 31.700 0.141 0.000 0.884 139 L N -1.974 118.986 121.223 -0.438 0.000 2.265 139 L HA -0.033 4.311 4.340 0.007 0.000 0.215 139 L C 1.433 178.128 176.870 -0.291 0.000 1.117 139 L CA 1.166 55.639 54.840 -0.611 0.000 0.782 139 L CB -0.308 41.364 42.059 -0.644 0.000 0.914 139 L HN 0.049 nan 8.230 nan 0.000 0.441 140 M N -1.927 117.573 119.600 -0.167 0.000 2.518 140 M HA 0.387 4.871 4.480 0.007 0.000 0.300 140 M C 0.349 176.599 176.300 -0.082 0.000 1.175 140 M CA -0.460 54.796 55.300 -0.074 0.000 0.890 140 M CB 1.862 34.464 32.600 0.003 0.000 1.710 140 M HN -0.114 nan 8.290 nan 0.000 0.453 141 G N 0.949 109.700 108.800 -0.081 0.000 2.683 141 G HA2 0.319 4.283 3.960 0.007 0.000 0.260 141 G HA3 0.319 4.283 3.960 0.007 0.000 0.260 141 G C 0.798 175.609 174.900 -0.149 0.000 1.238 141 G CA -0.505 44.520 45.100 -0.125 0.000 0.934 141 G HN 0.836 nan 8.290 nan 0.000 0.534 142 I N -0.785 119.616 120.570 -0.282 0.000 2.163 142 I HA -0.199 3.975 4.170 0.007 0.000 0.243 142 I C 2.379 178.399 176.117 -0.162 0.000 1.085 142 I CA 1.522 62.646 61.300 -0.294 0.000 1.347 142 I CB -0.338 37.391 38.000 -0.452 0.000 1.044 142 I HN 0.458 nan 8.210 nan 0.000 0.408 143 F N 0.371 120.323 119.950 0.002 0.000 2.234 143 F HA -0.083 4.448 4.527 0.007 0.000 0.296 143 F C 2.651 178.458 175.800 0.011 0.000 1.089 143 F CA 0.230 58.233 58.000 0.006 0.000 1.343 143 F CB -0.332 38.667 39.000 -0.001 0.000 1.040 143 F HN -0.043 nan 8.300 nan 0.000 0.498 144 E N 1.397 121.680 120.200 0.139 0.000 2.058 144 E HA -0.196 4.158 4.350 0.007 0.000 0.194 144 E C 1.995 178.644 176.600 0.082 0.000 0.997 144 E CA 1.186 57.636 56.400 0.083 0.000 0.801 144 E CB -0.331 29.390 29.700 0.034 0.000 0.746 144 E HN 0.420 nan 8.360 nan 0.000 0.450 145 K N 0.215 120.653 120.400 0.063 0.000 2.059 145 K HA -0.183 4.141 4.320 0.007 0.000 0.212 145 K C 2.275 178.932 176.600 0.095 0.000 1.050 145 K CA 1.637 57.964 56.287 0.067 0.000 0.927 145 K CB -0.195 32.327 32.500 0.036 0.000 0.714 145 K HN 0.049 nan 8.250 nan 0.000 0.447 146 R N 0.374 120.942 120.500 0.112 0.000 2.092 146 R HA -0.040 4.304 4.340 0.007 0.000 0.231 146 R C 2.380 178.762 176.300 0.137 0.000 1.119 146 R CA 1.016 57.191 56.100 0.124 0.000 0.970 146 R CB -0.160 30.225 30.300 0.142 0.000 0.864 146 R HN 0.175 nan 8.270 nan 0.000 0.440 147 R N 0.092 120.676 120.500 0.140 0.000 2.081 147 R HA -0.097 4.247 4.340 0.007 0.000 0.235 147 R C 2.212 178.607 176.300 0.158 0.000 1.131 147 R CA 1.496 57.691 56.100 0.158 0.000 0.960 147 R CB -0.290 30.085 30.300 0.125 0.000 0.856 147 R HN 0.099 nan 8.270 nan 0.000 0.436 148 M N 1.488 121.166 119.600 0.129 0.000 2.117 148 M HA -0.153 4.331 4.480 0.007 0.000 0.262 148 M C 2.072 178.483 176.300 0.184 0.000 1.065 148 M CA 1.708 57.102 55.300 0.157 0.000 1.114 148 M CB -0.172 32.524 32.600 0.161 0.000 1.361 148 M HN -0.100 nan 8.290 nan 0.000 0.408 149 K N -0.171 120.315 120.400 0.143 0.000 2.044 149 K HA -0.233 4.090 4.320 0.007 0.000 0.210 149 K C 1.943 178.621 176.600 0.129 0.000 1.049 149 K CA 1.828 58.188 56.287 0.122 0.000 0.927 149 K CB -0.126 32.436 32.500 0.103 0.000 0.713 149 K HN 0.372 nan 8.250 nan 0.000 0.443 150 K N -0.318 120.178 120.400 0.159 0.000 2.057 150 K HA -0.156 4.168 4.320 0.007 0.000 0.207 150 K C 2.046 178.713 176.600 0.111 0.000 1.049 150 K CA 1.510 57.917 56.287 0.200 0.000 0.931 150 K CB -0.298 32.378 32.500 0.293 0.000 0.714 150 K HN 0.152 nan 8.250 nan 0.000 0.440 151 F N 1.979 121.774 119.950 -0.258 0.000 2.095 151 F HA -0.201 4.330 4.527 0.007 0.000 0.298 151 F C 1.747 177.479 175.800 -0.114 0.000 1.104 151 F CA 1.460 59.100 58.000 -0.600 0.000 1.232 151 F CB -0.239 38.478 39.000 -0.472 0.000 0.987 151 F HN -0.105 nan 8.300 nan 0.000 0.475 152 L N -0.170 121.001 121.223 -0.086 0.000 2.109 152 L HA -0.158 4.185 4.340 0.007 0.000 0.207 152 L C 2.378 179.196 176.870 -0.086 0.000 1.086 152 L CA 1.347 56.102 54.840 -0.142 0.000 0.760 152 L CB -0.793 41.275 42.059 0.015 0.000 0.910 152 L HN 0.175 nan 8.230 nan 0.000 0.437 153 E N -0.485 119.726 120.200 0.019 0.000 2.070 153 E HA -0.306 4.048 4.350 0.007 0.000 0.197 153 E C 1.870 178.542 176.600 0.120 0.000 1.004 153 E CA 1.978 58.423 56.400 0.075 0.000 0.805 153 E CB -0.254 29.524 29.700 0.129 0.000 0.744 153 E HN 0.512 nan 8.360 nan 0.000 0.451 154 W N 1.336 122.607 121.300 -0.048 0.000 2.355 154 W HA -0.187 4.477 4.660 0.007 0.000 0.309 154 W C 1.761 178.304 176.519 0.040 0.000 1.206 154 W CA 1.065 58.443 57.345 0.056 0.000 1.284 154 W CB -0.173 29.359 29.460 0.120 0.000 1.145 154 W HN -0.026 nan 8.180 nan 0.000 0.502 155 I N 0.476 120.859 120.570 -0.313 0.000 2.194 155 I HA -0.322 3.852 4.170 0.007 0.000 0.246 155 I C 2.312 178.218 176.117 -0.351 0.000 1.093 155 I CA 1.951 62.883 61.300 -0.612 0.000 1.355 155 I CB -1.606 35.963 38.000 -0.718 0.000 1.046 155 I HN 0.003 nan 8.210 nan 0.000 0.413 156 S N 0.381 115.967 115.700 -0.190 0.000 2.425 156 S HA -0.062 4.411 4.470 0.007 0.000 0.225 156 S C 1.978 176.564 174.600 -0.023 0.000 1.024 156 S CA 1.228 59.369 58.200 -0.099 0.000 0.951 156 S CB 0.020 63.179 63.200 -0.070 0.000 0.796 156 S HN 0.623 nan 8.310 nan 0.000 0.498 157 S N -0.221 115.486 115.700 0.010 0.000 2.503 157 S HA 0.134 4.608 4.470 0.007 0.000 0.217 157 S C 0.466 175.098 174.600 0.053 0.000 0.999 157 S CA -0.468 57.760 58.200 0.047 0.000 0.914 157 S CB -0.549 62.705 63.200 0.090 0.000 0.782 157 S HN 0.478 nan 8.310 nan 0.000 0.520 158 Y N 3.226 123.453 120.300 -0.123 0.000 2.717 158 Y HA 0.259 4.813 4.550 0.006 0.000 0.330 158 Y C 0.030 175.877 175.900 -0.087 0.000 1.217 158 Y CA 0.461 58.454 58.100 -0.178 0.000 1.506 158 Y CB 0.305 38.486 38.460 -0.465 0.000 1.268 158 Y HN 0.128 nan 8.280 nan 0.000 0.561 159 K N 5.474 125.614 120.400 -0.434 0.000 2.471 159 K HA 0.111 4.435 4.320 0.007 0.000 0.252 159 K C 0.454 176.807 176.600 -0.411 0.000 0.938 159 K CA -0.903 55.231 56.287 -0.255 0.000 0.796 159 K CB 1.895 34.332 32.500 -0.105 0.000 1.161 159 K HN 0.591 nan 8.250 nan 0.000 0.425 160 E N 1.428 121.519 120.200 -0.182 0.000 2.114 160 E HA -0.219 4.135 4.350 0.007 0.000 0.199 160 E C 0.598 177.245 176.600 0.078 0.000 1.008 160 E CA 1.769 58.158 56.400 -0.019 0.000 0.810 160 E CB 0.189 29.920 29.700 0.051 0.000 0.739 160 E HN 0.545 nan 8.360 nan 0.000 0.456 161 D N 0.246 120.643 120.400 -0.005 0.000 2.347 161 D HA -0.059 4.585 4.640 0.007 0.000 0.213 161 D C -0.044 176.208 176.300 -0.081 0.000 0.985 161 D CA 0.465 54.447 54.000 -0.031 0.000 0.879 161 D CB 0.067 40.850 40.800 -0.027 0.000 0.919 161 D HN -0.004 nan 8.370 nan 0.000 0.526 162 D N 0.547 120.882 120.400 -0.109 0.000 2.472 162 D HA 0.042 4.686 4.640 0.007 0.000 0.234 162 D C 1.133 177.250 176.300 -0.306 0.000 1.088 162 D CA -0.485 53.426 54.000 -0.148 0.000 0.882 162 D CB 0.997 41.742 40.800 -0.093 0.000 1.037 162 D HN -0.143 nan 8.370 nan 0.000 0.520 163 L N 3.632 124.618 121.223 -0.395 0.000 2.043 163 L HA -0.212 4.132 4.340 0.007 0.000 0.212 163 L C 2.165 178.800 176.870 -0.392 0.000 1.075 163 L CA 2.338 56.802 54.840 -0.626 0.000 0.752 163 L CB -0.627 41.225 42.059 -0.345 0.000 0.891 163 L HN 0.450 nan 8.230 nan 0.000 0.432 164 S N -1.823 113.775 115.700 -0.171 0.000 2.370 164 S HA -0.252 4.222 4.470 0.007 0.000 0.226 164 S C 2.006 176.635 174.600 0.048 0.000 1.033 164 S CA 1.606 59.780 58.200 -0.044 0.000 1.011 164 S CB -1.791 61.397 63.200 -0.020 0.000 0.852 164 S HN 0.693 nan 8.310 nan 0.000 0.457 165 T N -0.210 114.370 114.554 0.045 0.000 2.977 165 T HA -0.135 4.219 4.350 0.007 0.000 0.271 165 T C 1.474 176.382 174.700 0.346 0.000 1.105 165 T CA 1.385 63.572 62.100 0.146 0.000 1.116 165 T CB -1.103 67.779 68.868 0.025 0.000 0.878 165 T HN 0.745 nan 8.240 nan 0.000 0.509 166 H N 1.262 120.385 119.070 0.088 0.000 2.495 166 H HA 0.068 4.628 4.556 0.007 0.000 0.287 166 H C 0.776 176.412 175.328 0.514 0.000 1.033 166 H CA 0.393 56.660 56.048 0.365 0.000 1.307 166 H CB -0.119 29.753 29.762 0.184 0.000 1.401 166 H HN 0.470 nan 8.280 nan 0.000 0.555 167 Q N -0.633 119.416 119.800 0.414 0.000 2.453 167 Q HA -0.227 4.117 4.340 0.007 0.000 0.294 167 Q C 1.019 177.076 176.000 0.095 0.000 1.295 167 Q CA 0.215 56.143 55.803 0.209 0.000 0.853 167 Q CB -1.617 27.221 28.738 0.166 0.000 1.193 167 Q HN 0.878 nan 8.270 nan 0.000 0.461 168 G N -0.995 107.883 108.800 0.131 0.000 2.168 168 G HA2 -0.317 3.647 3.960 0.007 0.000 0.263 168 G HA3 -0.317 3.647 3.960 0.007 0.000 0.263 168 G C 0.129 175.086 174.900 0.096 0.000 0.977 168 G CA 0.596 45.743 45.100 0.077 0.000 0.659 168 G HN 0.331 nan 8.290 nan 0.000 0.533 169 L N 0.366 121.698 121.223 0.183 0.000 2.344 169 L HA 0.646 4.990 4.340 0.007 0.000 0.272 169 L C -0.321 176.708 176.870 0.265 0.000 1.035 169 L CA -0.920 54.031 54.840 0.185 0.000 0.807 169 L CB 1.587 43.752 42.059 0.176 0.000 1.237 169 L HN 0.091 nan 8.230 nan 0.000 0.442 170 D N 2.046 122.555 120.400 0.181 0.000 2.471 170 D HA 0.239 4.883 4.640 0.007 0.000 0.245 170 D C 0.635 177.000 176.300 0.107 0.000 1.116 170 D CA -0.373 53.724 54.000 0.162 0.000 0.853 170 D CB 1.797 42.667 40.800 0.117 0.000 1.123 170 D HN 0.408 nan 8.370 nan 0.000 0.540 171 L N 2.335 123.595 121.223 0.062 0.000 2.275 171 L HA -0.091 4.253 4.340 0.007 0.000 0.215 171 L C 1.199 178.081 176.870 0.020 0.000 1.119 171 L CA 0.814 55.650 54.840 -0.007 0.000 0.790 171 L CB 0.071 42.008 42.059 -0.204 0.000 0.919 171 L HN 0.352 nan 8.230 nan 0.000 0.443 172 D N -0.541 119.878 120.400 0.032 0.000 2.277 172 D HA -0.056 4.588 4.640 0.007 0.000 0.209 172 D C 2.021 178.340 176.300 0.032 0.000 0.970 172 D CA 0.701 54.720 54.000 0.032 0.000 0.874 172 D CB 0.316 41.135 40.800 0.032 0.000 0.982 172 D HN 0.055 nan 8.370 nan 0.000 0.504 173 K N 0.454 120.877 120.400 0.038 0.000 2.242 173 K HA 0.154 4.478 4.320 0.007 0.000 0.200 173 K C 0.191 176.804 176.600 0.021 0.000 1.050 173 K CA 0.137 56.441 56.287 0.027 0.000 0.981 173 K CB 0.090 32.608 32.500 0.030 0.000 0.795 173 K HN 0.047 nan 8.250 nan 0.000 0.477 174 N N 0.380 119.100 118.700 0.034 0.000 2.518 174 N HA 0.099 4.843 4.740 0.007 0.000 0.283 174 N C -0.429 175.094 175.510 0.021 0.000 1.119 174 N CA -0.245 52.820 53.050 0.024 0.000 0.983 174 N CB 1.219 39.731 38.487 0.041 0.000 1.139 174 N HN 0.091 nan 8.380 nan 0.000 0.465 175 T N -0.898 113.654 114.554 -0.004 0.000 2.766 175 T HA 0.038 4.392 4.350 0.007 0.000 0.295 175 T C 1.211 175.900 174.700 -0.017 0.000 1.024 175 T CA -0.454 61.635 62.100 -0.019 0.000 1.018 175 T CB 0.574 69.411 68.868 -0.053 0.000 1.002 175 T HN 0.332 nan 8.240 nan 0.000 0.532 176 M N 0.401 119.974 119.600 -0.044 0.000 2.229 176 M HA 0.018 4.502 4.480 0.007 0.000 0.264 176 M C 1.656 177.806 176.300 -0.250 0.000 1.063 176 M CA 1.325 56.548 55.300 -0.127 0.000 1.114 176 M CB -1.281 31.295 32.600 -0.040 0.000 1.387 176 M HN 0.817 nan 8.290 nan 0.000 0.420 177 D N -0.130 120.202 120.400 -0.113 0.000 2.144 177 D HA -0.159 4.485 4.640 0.007 0.000 0.199 177 D C 1.755 178.111 176.300 0.094 0.000 0.984 177 D CA 1.254 55.283 54.000 0.048 0.000 0.834 177 D CB 0.050 40.852 40.800 0.004 0.000 0.955 177 D HN 0.536 nan 8.370 nan 0.000 0.465 178 E N -0.671 119.543 120.200 0.024 0.000 2.106 178 E HA -0.093 4.261 4.350 0.007 0.000 0.192 178 E C 2.257 178.910 176.600 0.088 0.000 0.984 178 E CA 0.454 56.879 56.400 0.042 0.000 0.806 178 E CB 0.242 29.931 29.700 -0.018 0.000 0.750 178 E HN 0.128 nan 8.360 nan 0.000 0.458 179 V N 0.763 120.706 119.914 0.048 0.000 2.295 179 V HA -0.299 3.825 4.120 0.007 0.000 0.246 179 V C 1.899 178.123 176.094 0.217 0.000 1.049 179 V CA 1.822 64.166 62.300 0.074 0.000 1.024 179 V CB -0.727 31.152 31.823 0.094 0.000 0.648 179 V HN 0.356 nan 8.190 nan 0.000 0.447 180 Y N -1.398 118.994 120.300 0.153 0.000 2.128 180 Y HA -0.371 4.183 4.550 0.006 0.000 0.284 180 Y C 2.554 178.505 175.900 0.085 0.000 1.154 180 Y CA 2.202 60.344 58.100 0.071 0.000 1.149 180 Y CB -0.495 37.966 38.460 0.002 0.000 0.976 180 Y HN 0.266 nan 8.280 nan 0.000 0.505 181 Y N 1.458 121.845 120.300 0.145 0.000 2.081 181 Y HA -0.355 4.199 4.550 0.006 0.000 0.280 181 Y C 2.658 178.549 175.900 -0.016 0.000 1.163 181 Y CA 2.057 60.182 58.100 0.042 0.000 1.135 181 Y CB -0.342 38.123 38.460 0.008 0.000 0.970 181 Y HN -0.081 nan 8.280 nan 0.000 0.498 182 K N -0.088 120.356 120.400 0.075 0.000 2.074 182 K HA -0.226 4.098 4.320 0.007 0.000 0.209 182 K C 1.760 178.138 176.600 -0.370 0.000 1.048 182 K CA 2.096 58.261 56.287 -0.202 0.000 0.926 182 K CB -0.695 31.586 32.500 -0.366 0.000 0.713 182 K HN 0.451 nan 8.250 nan 0.000 0.444 183 F N -0.319 119.589 119.950 -0.069 0.000 2.743 183 F HA 0.145 4.676 4.527 0.007 0.000 0.297 183 F C 1.465 177.220 175.800 -0.075 0.000 1.131 183 F CA 0.694 58.667 58.000 -0.046 0.000 1.426 183 F CB 0.404 39.426 39.000 0.038 0.000 1.116 183 F HN 0.344 nan 8.300 nan 0.000 0.583 184 G N 1.183 109.982 108.800 -0.002 0.000 2.142 184 G HA2 -0.266 3.698 3.960 0.007 0.000 0.225 184 G HA3 -0.266 3.698 3.960 0.007 0.000 0.225 184 G C 0.003 174.871 174.900 -0.053 0.000 1.015 184 G CA -0.436 44.611 45.100 -0.089 0.000 0.716 184 G HN 0.216 nan 8.290 nan 0.000 0.508 185 L N 1.099 122.294 121.223 -0.045 0.000 2.360 185 L HA 0.542 4.886 4.340 0.007 0.000 0.276 185 L C 1.526 178.294 176.870 -0.169 0.000 1.121 185 L CA -0.085 54.672 54.840 -0.140 0.000 0.845 185 L CB 0.745 42.633 42.059 -0.285 0.000 1.143 185 L HN 0.241 nan 8.230 nan 0.000 0.452 186 G N 1.713 110.426 108.800 -0.145 0.000 2.606 186 G HA2 -0.008 3.955 3.960 0.007 0.000 0.252 186 G HA3 -0.008 3.955 3.960 0.007 0.000 0.252 186 G C 0.754 175.546 174.900 -0.179 0.000 1.206 186 G CA -0.488 44.540 45.100 -0.121 0.000 0.861 186 G HN 0.718 nan 8.290 nan 0.000 0.561 187 N N -0.087 118.537 118.700 -0.127 0.000 2.205 187 N HA -0.173 4.571 4.740 0.007 0.000 0.186 187 N C 2.634 178.065 175.510 -0.133 0.000 1.015 187 N CA 1.612 54.583 53.050 -0.131 0.000 0.862 187 N CB -0.147 38.299 38.487 -0.068 0.000 0.986 187 N HN 0.547 nan 8.380 nan 0.000 0.429 188 S N -0.740 114.904 115.700 -0.094 0.000 2.406 188 S HA -0.015 4.459 4.470 0.007 0.000 0.228 188 S C 1.942 176.512 174.600 -0.051 0.000 1.020 188 S CA 1.074 59.248 58.200 -0.044 0.000 0.965 188 S CB -0.515 62.675 63.200 -0.016 0.000 0.798 188 S HN 0.154 nan 8.310 nan 0.000 0.488 189 T N 3.339 117.787 114.554 -0.177 0.000 2.737 189 T HA -0.042 4.312 4.350 0.007 0.000 0.265 189 T C 1.858 176.052 174.700 -0.843 0.000 1.038 189 T CA 1.609 63.436 62.100 -0.455 0.000 1.144 189 T CB -0.291 68.367 68.868 -0.350 0.000 0.866 189 T HN 0.759 nan 8.240 nan 0.000 0.434 190 K N 1.516 121.502 120.400 -0.690 0.000 2.211 190 K HA -0.033 4.291 4.320 0.007 0.000 0.203 190 K C 2.116 178.543 176.600 -0.288 0.000 1.050 190 K CA 1.246 57.021 56.287 -0.853 0.000 0.945 190 K CB -0.124 31.496 32.500 -1.466 0.000 0.732 190 K HN 0.393 nan 8.250 nan 0.000 0.451 191 E N 1.380 121.493 120.200 -0.145 0.000 2.051 191 E HA -0.204 4.150 4.350 0.007 0.000 0.192 191 E C 1.938 178.629 176.600 0.151 0.000 0.991 191 E CA 1.469 57.923 56.400 0.090 0.000 0.799 191 E CB -0.206 29.512 29.700 0.031 0.000 0.748 191 E HN 0.502 nan 8.360 nan 0.000 0.449 192 F N 0.214 120.184 119.950 0.033 0.000 2.259 192 F HA 0.031 4.562 4.527 0.006 0.000 0.298 192 F C 1.788 177.600 175.800 0.021 0.000 1.088 192 F CA 0.627 58.647 58.000 0.032 0.000 1.358 192 F CB -0.478 38.514 39.000 -0.013 0.000 1.040 192 F HN -0.036 nan 8.300 nan 0.000 0.505 193 I N 1.328 121.641 120.570 -0.428 0.000 2.202 193 I HA -0.138 4.036 4.170 0.007 0.000 0.242 193 I C 2.867 178.979 176.117 -0.009 0.000 1.091 193 I CA 1.529 62.703 61.300 -0.211 0.000 1.368 193 I CB -1.313 36.532 38.000 -0.259 0.000 1.058 193 I HN 0.373 nan 8.210 nan 0.000 0.410 194 G N -0.240 108.625 108.800 0.109 0.000 2.404 194 G HA2 -0.193 3.771 3.960 0.007 0.000 0.215 194 G HA3 -0.193 3.771 3.960 0.007 0.000 0.215 194 G C 1.565 176.434 174.900 -0.051 0.000 1.174 194 G CA 0.566 45.667 45.100 0.002 0.000 0.780 194 G HN 0.400 nan 8.290 nan 0.000 0.537 195 H N -0.028 119.093 119.070 0.085 0.000 2.448 195 H HA 0.227 4.787 4.556 0.007 0.000 0.292 195 H C 2.546 177.925 175.328 0.086 0.000 1.035 195 H CA 0.967 57.081 56.048 0.111 0.000 1.349 195 H CB 0.416 30.256 29.762 0.130 0.000 1.425 195 H HN 0.444 nan 8.280 nan 0.000 0.539 196 A N -0.339 122.584 122.820 0.173 0.000 2.324 196 A HA 0.205 4.528 4.320 0.007 0.000 0.220 196 A C 1.970 179.459 177.584 -0.159 0.000 1.209 196 A CA -0.077 52.030 52.037 0.118 0.000 0.918 196 A CB 0.288 19.407 19.000 0.198 0.000 0.959 196 A HN 0.134 nan 8.150 nan 0.000 0.507 197 M N -1.543 117.876 119.600 -0.302 0.000 3.058 197 M HA 0.236 4.720 4.480 0.007 0.000 0.242 197 M C 2.266 178.319 176.300 -0.411 0.000 1.512 197 M CA 1.062 55.913 55.300 -0.747 0.000 1.274 197 M CB -0.011 32.249 32.600 -0.566 0.000 1.179 197 M HN 0.266 nan 8.290 nan 0.000 0.573 198 A N 0.399 123.028 122.820 -0.318 0.000 2.066 198 A HA 0.120 4.444 4.320 0.007 0.000 0.218 198 A C 1.465 178.683 177.584 -0.610 0.000 1.157 198 A CA 0.566 52.320 52.037 -0.472 0.000 0.670 198 A CB -0.525 18.147 19.000 -0.546 0.000 0.804 198 A HN 0.594 nan 8.150 nan 0.000 0.453 199 L N -3.277 117.737 121.223 -0.348 0.000 4.089 199 L HA -0.229 4.115 4.340 0.007 0.000 0.408 199 L C -0.363 176.429 176.870 -0.130 0.000 1.184 199 L CA -0.220 54.525 54.840 -0.159 0.000 0.947 199 L CB -2.114 39.838 42.059 -0.178 0.000 2.066 199 L HN 0.628 nan 8.230 nan 0.000 0.851 200 W N -0.085 121.119 121.300 -0.160 0.000 2.137 200 W HA 0.205 4.869 4.660 0.007 0.000 0.344 200 W C 1.858 178.276 176.519 -0.168 0.000 1.286 200 W CA 0.189 57.421 57.345 -0.189 0.000 1.240 200 W CB 0.357 29.584 29.460 -0.388 0.000 1.141 200 W HN 0.195 nan 8.180 nan 0.000 0.579 201 T N -1.810 112.896 114.554 0.255 0.000 3.060 201 T HA 0.107 4.461 4.350 0.007 0.000 0.249 201 T C -0.008 174.803 174.700 0.185 0.000 1.079 201 T CA 0.182 62.417 62.100 0.224 0.000 1.013 201 T CB -0.482 68.542 68.868 0.260 0.000 0.975 201 T HN 0.519 nan 8.240 nan 0.000 0.518 202 N N -0.726 118.039 118.700 0.108 0.000 3.277 202 N HA 0.332 5.076 4.740 0.007 0.000 0.278 202 N C -1.212 174.401 175.510 0.173 0.000 1.544 202 N CA -0.786 52.367 53.050 0.172 0.000 0.869 202 N CB 0.242 38.813 38.487 0.140 0.000 1.584 202 N HN -0.237 nan 8.380 nan 0.000 0.564 203 D N -1.036 119.482 120.400 0.197 0.000 2.342 203 D HA 0.138 4.782 4.640 0.007 0.000 0.221 203 D C -0.048 176.210 176.300 -0.069 0.000 1.101 203 D CA 0.113 54.206 54.000 0.155 0.000 0.837 203 D CB -0.100 40.778 40.800 0.130 0.000 0.938 203 D HN 0.428 nan 8.370 nan 0.000 0.508 204 D N 0.103 120.474 120.400 -0.048 0.000 2.182 204 D HA -0.209 4.435 4.640 0.007 0.000 0.201 204 D C 1.899 178.048 176.300 -0.253 0.000 0.986 204 D CA 0.832 54.749 54.000 -0.138 0.000 0.847 204 D CB -0.383 40.350 40.800 -0.113 0.000 0.942 204 D HN 0.503 nan 8.370 nan 0.000 0.467 205 Y N 0.273 120.289 120.300 -0.472 0.000 2.403 205 Y HA -0.061 4.494 4.550 0.007 0.000 0.291 205 Y C 1.947 177.691 175.900 -0.260 0.000 1.143 205 Y CA 0.520 58.266 58.100 -0.590 0.000 1.257 205 Y CB -0.931 36.830 38.460 -1.166 0.000 0.984 205 Y HN -0.043 nan 8.280 nan 0.000 0.550 206 L N -0.132 120.532 121.223 -0.932 0.000 2.013 206 L HA -0.242 4.102 4.340 0.007 0.000 0.212 206 L C 1.824 178.522 176.870 -0.286 0.000 1.073 206 L CA 1.759 56.221 54.840 -0.630 0.000 0.753 206 L CB -0.486 41.292 42.059 -0.469 0.000 0.890 206 L HN 0.240 nan 8.230 nan 0.000 0.432 207 Q N -0.448 119.218 119.800 -0.223 0.000 2.246 207 Q HA 0.140 4.484 4.340 0.007 0.000 0.202 207 Q C -0.381 175.554 176.000 -0.108 0.000 0.883 207 Q CA 0.225 55.947 55.803 -0.135 0.000 0.952 207 Q CB 0.499 29.172 28.738 -0.109 0.000 1.078 207 Q HN 0.450 nan 8.270 nan 0.000 0.493 208 Q N 0.035 119.762 119.800 -0.121 0.000 2.257 208 Q HA 0.439 4.782 4.340 0.007 0.000 0.262 208 Q C -2.368 173.614 176.000 -0.031 0.000 0.997 208 Q CA -2.454 53.301 55.803 -0.079 0.000 0.873 208 Q CB 1.206 29.875 28.738 -0.116 0.000 1.312 208 Q HN -0.040 nan 8.270 nan 0.000 0.450 209 P HA -0.157 nan 4.420 nan 0.000 0.264 209 P C -0.456 176.887 177.300 0.073 0.000 1.179 209 P CA 0.521 63.639 63.100 0.030 0.000 0.763 209 P CB 0.560 32.280 31.700 0.033 0.000 0.806 210 A N 3.894 126.767 122.820 0.089 0.000 2.014 210 A HA -0.161 4.163 4.320 0.007 0.000 0.218 210 A C 2.241 179.936 177.584 0.186 0.000 1.163 210 A CA 1.139 53.267 52.037 0.151 0.000 0.652 210 A CB -0.820 18.281 19.000 0.168 0.000 0.808 210 A HN 0.513 nan 8.150 nan 0.000 0.449 211 R N 0.137 120.703 120.500 0.110 0.000 2.112 211 R HA -0.178 4.166 4.340 0.007 0.000 0.242 211 R C -0.882 175.522 176.300 0.173 0.000 1.137 211 R CA 2.411 58.559 56.100 0.081 0.000 0.944 211 R CB -1.285 29.028 30.300 0.021 0.000 0.857 211 R HN 0.364 nan 8.270 nan 0.000 0.435 212 P HA -0.089 nan 4.420 nan 0.000 0.215 212 P C 1.067 178.550 177.300 0.304 0.000 1.153 212 P CA 1.660 64.921 63.100 0.268 0.000 0.853 212 P CB 0.010 31.944 31.700 0.389 0.000 0.788 213 S N -1.160 114.803 115.700 0.438 0.000 2.356 213 S HA -0.180 4.294 4.470 0.007 0.000 0.223 213 S C 1.664 176.379 174.600 0.191 0.000 1.032 213 S CA 1.123 59.561 58.200 0.397 0.000 1.005 213 S CB -1.323 62.191 63.200 0.523 0.000 0.867 213 S HN 0.140 nan 8.310 nan 0.000 0.449 214 F N 2.363 122.350 119.950 0.061 0.000 2.095 214 F HA -0.192 4.339 4.527 0.006 0.000 0.298 214 F C 2.213 177.929 175.800 -0.139 0.000 1.104 214 F CA 1.762 59.713 58.000 -0.082 0.000 1.232 214 F CB -0.311 38.551 39.000 -0.229 0.000 0.987 214 F HN 0.206 nan 8.300 nan 0.000 0.475 215 E N 0.100 120.367 120.200 0.111 0.000 2.051 215 E HA -0.227 4.127 4.350 0.007 0.000 0.192 215 E C 2.261 178.783 176.600 -0.130 0.000 0.991 215 E CA 1.528 57.932 56.400 0.007 0.000 0.799 215 E CB -0.180 29.562 29.700 0.070 0.000 0.748 215 E HN 0.500 nan 8.360 nan 0.000 0.449 216 R N 0.444 120.859 120.500 -0.141 0.000 2.092 216 R HA -0.088 4.256 4.340 0.007 0.000 0.231 216 R C 2.357 178.549 176.300 -0.179 0.000 1.119 216 R CA 1.087 57.067 56.100 -0.200 0.000 0.970 216 R CB -0.573 29.508 30.300 -0.365 0.000 0.864 216 R HN 0.221 nan 8.270 nan 0.000 0.440 217 I N 1.380 121.826 120.570 -0.207 0.000 2.252 217 I HA -0.234 3.940 4.170 0.007 0.000 0.245 217 I C 2.634 178.614 176.117 -0.228 0.000 1.102 217 I CA 0.954 62.143 61.300 -0.185 0.000 1.385 217 I CB -0.280 37.635 38.000 -0.142 0.000 1.064 217 I HN 0.106 nan 8.210 nan 0.000 0.414 218 L N 0.585 121.553 121.223 -0.425 0.000 1.989 218 L HA -0.265 4.078 4.340 0.007 0.000 0.211 218 L C 2.591 179.336 176.870 -0.208 0.000 1.071 218 L CA 1.728 56.325 54.840 -0.404 0.000 0.749 218 L CB -0.330 41.418 42.059 -0.519 0.000 0.890 218 L HN 0.329 nan 8.230 nan 0.000 0.431 219 L N -1.156 119.968 121.223 -0.165 0.000 2.013 219 L HA -0.350 3.994 4.340 0.007 0.000 0.212 219 L C 2.568 179.374 176.870 -0.106 0.000 1.073 219 L CA 2.063 56.832 54.840 -0.118 0.000 0.753 219 L CB -0.576 41.422 42.059 -0.100 0.000 0.890 219 L HN 0.333 nan 8.230 nan 0.000 0.432 220 Y N -0.103 120.079 120.300 -0.197 0.000 2.128 220 Y HA -0.341 4.213 4.550 0.007 0.000 0.284 220 Y C 2.761 178.552 175.900 -0.183 0.000 1.154 220 Y CA 2.276 60.258 58.100 -0.198 0.000 1.149 220 Y CB -0.476 37.882 38.460 -0.171 0.000 0.976 220 Y HN 0.288 nan 8.280 nan 0.000 0.505 221 C N 0.257 119.585 119.300 0.047 0.000 2.446 221 C HA -0.184 4.280 4.460 0.007 0.000 0.277 221 C C 2.575 177.489 174.990 -0.127 0.000 1.275 221 C CA 1.328 60.334 59.018 -0.020 0.000 1.727 221 C CB -1.158 26.562 27.740 -0.034 0.000 2.010 221 C HN 0.624 nan 8.230 nan 0.000 0.486 222 Q N 0.462 120.174 119.800 -0.146 0.000 2.119 222 Q HA -0.132 4.212 4.340 0.007 0.000 0.201 222 Q C 2.383 178.268 176.000 -0.193 0.000 0.972 222 Q CA 1.646 57.356 55.803 -0.155 0.000 0.847 222 Q CB -0.166 28.488 28.738 -0.140 0.000 0.903 222 Q HN 0.633 nan 8.270 nan 0.000 0.433 223 S N 0.065 115.624 115.700 -0.234 0.000 2.383 223 S HA -0.101 4.373 4.470 0.007 0.000 0.227 223 S C 2.090 176.518 174.600 -0.287 0.000 1.026 223 S CA 0.932 58.971 58.200 -0.269 0.000 0.981 223 S CB -0.106 62.899 63.200 -0.324 0.000 0.818 223 S HN 0.141 nan 8.310 nan 0.000 0.472 224 V N 2.039 121.748 119.914 -0.342 0.000 2.295 224 V HA -0.178 3.946 4.120 0.007 0.000 0.246 224 V C 2.643 178.640 176.094 -0.162 0.000 1.049 224 V CA 1.730 63.870 62.300 -0.266 0.000 1.024 224 V CB -1.147 30.521 31.823 -0.258 0.000 0.648 224 V HN 0.542 nan 8.190 nan 0.000 0.447 225 A N -0.183 122.543 122.820 -0.157 0.000 2.019 225 A HA -0.231 4.093 4.320 0.007 0.000 0.219 225 A C 2.345 179.832 177.584 -0.163 0.000 1.164 225 A CA 1.837 53.798 52.037 -0.127 0.000 0.644 225 A CB -0.571 18.361 19.000 -0.113 0.000 0.805 225 A HN 0.513 nan 8.150 nan 0.000 0.449 226 R N -1.564 118.791 120.500 -0.242 0.000 2.097 226 R HA -0.202 4.142 4.340 0.007 0.000 0.236 226 R C 1.450 177.460 176.300 -0.484 0.000 1.135 226 R CA 2.515 58.359 56.100 -0.427 0.000 0.934 226 R CB -0.348 29.601 30.300 -0.586 0.000 0.846 226 R HN 0.631 nan 8.270 nan 0.000 0.431 227 Y N -2.656 117.601 120.300 -0.071 0.000 2.444 227 Y HA 0.302 4.856 4.550 0.006 0.000 0.252 227 Y C 1.508 177.378 175.900 -0.049 0.000 1.091 227 Y CA 0.044 58.113 58.100 -0.051 0.000 1.276 227 Y CB 1.631 40.066 38.460 -0.041 0.000 1.170 227 Y HN 0.483 nan 8.280 nan 0.000 0.517 228 G N -0.035 108.794 108.800 0.048 0.000 2.313 228 G HA2 -0.246 3.718 3.960 0.007 0.000 0.215 228 G HA3 -0.246 3.718 3.960 0.007 0.000 0.215 228 G C 1.330 176.230 174.900 -0.000 0.000 1.023 228 G CA 0.350 45.457 45.100 0.011 0.000 0.626 228 G HN 0.208 nan 8.290 nan 0.000 0.503 229 K N 0.425 120.835 120.400 0.015 0.000 2.141 229 K HA 0.344 4.668 4.320 0.007 0.000 0.202 229 K C 1.264 177.850 176.600 -0.024 0.000 1.045 229 K CA 1.476 57.767 56.287 0.006 0.000 0.971 229 K CB 0.400 32.916 32.500 0.027 0.000 0.795 229 K HN 0.903 nan 8.250 nan 0.000 0.459 230 S N -0.605 115.060 115.700 -0.057 0.000 2.643 230 S HA 0.296 4.770 4.470 0.007 0.000 0.270 230 S C -2.730 171.694 174.600 -0.292 0.000 1.166 230 S CA -1.025 57.086 58.200 -0.148 0.000 0.815 230 S CB 2.062 65.245 63.200 -0.028 0.000 1.139 230 S HN -0.172 nan 8.310 nan 0.000 0.472 231 P HA 0.240 nan 4.420 nan 0.000 0.255 231 P C -0.829 176.138 177.300 -0.556 0.000 1.248 231 P CA 0.289 62.947 63.100 -0.737 0.000 0.807 231 P CB -0.399 30.534 31.700 -1.278 0.000 1.150 232 Y N 0.120 120.359 120.300 -0.102 0.000 2.387 232 Y HA 0.481 5.035 4.550 0.006 0.000 0.336 232 Y C 0.804 176.683 175.900 -0.035 0.000 1.067 232 Y CA -1.066 56.998 58.100 -0.060 0.000 1.114 232 Y CB 1.249 39.612 38.460 -0.162 0.000 1.208 232 Y HN -0.269 nan 8.280 nan 0.000 0.458 233 L N 3.002 124.383 121.223 0.263 0.000 2.341 233 L HA 0.584 4.928 4.340 0.007 0.000 0.267 233 L C -1.432 175.737 176.870 0.498 0.000 1.009 233 L CA -1.197 53.819 54.840 0.294 0.000 0.819 233 L CB 2.232 44.427 42.059 0.227 0.000 1.323 233 L HN 0.583 nan 8.230 nan 0.000 0.425 234 Y N 2.198 122.708 120.300 0.350 0.000 2.513 234 Y HA 0.491 5.046 4.550 0.008 0.000 0.340 234 Y C -2.758 173.301 175.900 0.265 0.000 1.055 234 Y CA -2.181 56.101 58.100 0.304 0.000 1.020 234 Y CB 2.662 41.102 38.460 -0.035 0.000 1.301 234 Y HN 0.276 nan 8.280 nan 0.000 0.453 235 P HA 0.162 nan 4.420 nan 0.000 0.275 235 P C -0.594 176.580 177.300 -0.209 0.000 1.228 235 P CA -0.266 62.519 63.100 -0.525 0.000 0.786 235 P CB 0.522 31.785 31.700 -0.728 0.000 0.927 236 M N 3.184 122.726 119.600 -0.095 0.000 2.284 236 M HA 0.009 4.493 4.480 0.007 0.000 0.351 236 M C 0.417 176.748 176.300 0.051 0.000 1.443 236 M CA 0.811 56.080 55.300 -0.051 0.000 1.031 236 M CB -1.442 31.137 32.600 -0.035 0.000 1.893 236 M HN 0.531 nan 8.290 nan 0.000 0.456 237 Y N -0.040 120.239 120.300 -0.034 0.000 4.936 237 Y HA -0.184 4.371 4.550 0.008 0.000 0.260 237 Y C 1.139 176.999 175.900 -0.068 0.000 0.928 237 Y CA 1.417 59.493 58.100 -0.041 0.000 1.869 237 Y CB -2.108 36.318 38.460 -0.057 0.000 1.344 237 Y HN 1.106 nan 8.280 nan 0.000 0.521 238 G N -0.300 108.448 108.800 -0.086 0.000 2.760 238 G HA2 -0.231 3.733 3.960 0.007 0.000 0.246 238 G HA3 -0.231 3.733 3.960 0.007 0.000 0.246 238 G C 0.466 175.215 174.900 -0.252 0.000 1.359 238 G CA -0.387 44.552 45.100 -0.268 0.000 0.861 238 G HN 0.425 nan 8.290 nan 0.000 0.541 239 L N 1.251 122.370 121.223 -0.174 0.000 2.362 239 L HA 0.096 4.440 4.340 0.007 0.000 0.219 239 L C 3.034 179.900 176.870 -0.006 0.000 1.134 239 L CA 1.373 56.179 54.840 -0.056 0.000 0.807 239 L CB -0.601 41.514 42.059 0.092 0.000 0.927 239 L HN 0.852 nan 8.230 nan 0.000 0.447 240 G N -0.434 108.374 108.800 0.014 0.000 2.498 240 G HA2 -0.198 3.766 3.960 0.007 0.000 0.219 240 G HA3 -0.198 3.766 3.960 0.007 0.000 0.219 240 G C 1.427 176.316 174.900 -0.018 0.000 1.119 240 G CA 0.264 45.388 45.100 0.041 0.000 0.766 240 G HN 0.299 nan 8.290 nan 0.000 0.552 241 E N 0.108 120.269 120.200 -0.065 0.000 2.274 241 E HA 0.034 4.388 4.350 0.007 0.000 0.194 241 E C 2.523 179.037 176.600 -0.144 0.000 0.996 241 E CA 0.156 56.487 56.400 -0.116 0.000 0.840 241 E CB -0.048 29.568 29.700 -0.140 0.000 0.772 241 E HN 0.455 nan 8.360 nan 0.000 0.491 242 L N 0.659 121.823 121.223 -0.098 0.000 2.023 242 L HA -0.102 4.242 4.340 0.007 0.000 0.205 242 L C -0.550 176.333 176.870 0.021 0.000 1.073 242 L CA 1.217 56.031 54.840 -0.044 0.000 0.745 242 L CB -1.388 40.727 42.059 0.095 0.000 0.900 242 L HN 0.077 nan 8.230 nan 0.000 0.435 243 P HA -0.204 nan 4.420 nan 0.000 0.215 243 P C 1.427 178.345 177.300 -0.635 0.000 1.153 243 P CA 1.369 64.324 63.100 -0.243 0.000 0.853 243 P CB -0.010 31.481 31.700 -0.348 0.000 0.788 244 Q N -1.003 118.433 119.800 -0.606 0.000 2.096 244 Q HA -0.114 4.230 4.340 0.007 0.000 0.204 244 Q C 2.421 178.182 176.000 -0.398 0.000 0.982 244 Q CA 1.743 57.251 55.803 -0.492 0.000 0.850 244 Q CB -1.099 27.499 28.738 -0.234 0.000 0.901 244 Q HN 0.286 nan 8.270 nan 0.000 0.422 245 G N -0.076 108.534 108.800 -0.317 0.000 2.408 245 G HA2 -0.218 3.746 3.960 0.007 0.000 0.217 245 G HA3 -0.218 3.746 3.960 0.007 0.000 0.217 245 G C 1.008 175.699 174.900 -0.348 0.000 1.150 245 G CA 0.425 45.344 45.100 -0.303 0.000 0.776 245 G HN 0.194 nan 8.290 nan 0.000 0.542 246 F N 1.687 121.494 119.950 -0.239 0.000 2.206 246 F HA 0.157 4.687 4.527 0.005 0.000 0.298 246 F C 2.961 178.433 175.800 -0.546 0.000 1.090 246 F CA 0.604 58.467 58.000 -0.229 0.000 1.323 246 F CB -0.391 38.548 39.000 -0.101 0.000 1.028 246 F HN 0.234 nan 8.300 nan 0.000 0.492 247 A N -0.134 122.239 122.820 -0.745 0.000 1.902 247 A HA -0.211 4.113 4.320 0.007 0.000 0.217 247 A C 2.343 179.572 177.584 -0.592 0.000 1.181 247 A CA 1.732 53.047 52.037 -1.203 0.000 0.623 247 A CB -0.724 17.772 19.000 -0.840 0.000 0.818 247 A HN 0.316 nan 8.150 nan 0.000 0.443 248 R N -1.123 119.095 120.500 -0.470 0.000 2.115 248 R HA -0.021 4.323 4.340 0.007 0.000 0.226 248 R C 1.933 178.035 176.300 -0.331 0.000 1.100 248 R CA 1.109 56.944 56.100 -0.441 0.000 0.980 248 R CB -0.273 29.619 30.300 -0.681 0.000 0.875 248 R HN 0.441 nan 8.270 nan 0.000 0.445 249 L N 0.248 121.343 121.223 -0.213 0.000 2.141 249 L HA -0.067 4.277 4.340 0.007 0.000 0.209 249 L C 2.194 179.182 176.870 0.196 0.000 1.094 249 L CA 1.558 56.453 54.840 0.091 0.000 0.763 249 L CB -0.465 41.718 42.059 0.207 0.000 0.908 249 L HN 0.049 nan 8.230 nan 0.000 0.437 250 S N -0.880 114.872 115.700 0.087 0.000 2.370 250 S HA -0.209 4.265 4.470 0.007 0.000 0.226 250 S C 2.176 176.867 174.600 0.153 0.000 1.033 250 S CA 1.220 59.529 58.200 0.181 0.000 1.011 250 S CB -0.379 62.927 63.200 0.177 0.000 0.852 250 S HN 0.638 nan 8.310 nan 0.000 0.457 251 A N 1.391 124.235 122.820 0.040 0.000 1.908 251 A HA -0.070 4.254 4.320 0.007 0.000 0.218 251 A C 2.023 179.608 177.584 0.000 0.000 1.181 251 A CA 1.596 53.643 52.037 0.017 0.000 0.627 251 A CB -0.776 18.200 19.000 -0.039 0.000 0.818 251 A HN 0.641 nan 8.150 nan 0.000 0.445 252 I N -2.391 118.154 120.570 -0.042 0.000 2.493 252 I HA -0.212 3.962 4.170 0.007 0.000 0.254 252 I C 1.177 177.087 176.117 -0.345 0.000 1.160 252 I CA 1.158 62.332 61.300 -0.209 0.000 1.445 252 I CB -0.223 37.595 38.000 -0.302 0.000 1.086 252 I HN 0.406 nan 8.210 nan 0.000 0.433 253 Y N 0.355 120.690 120.300 0.058 0.000 2.607 253 Y HA 0.359 4.916 4.550 0.011 0.000 0.266 253 Y C 1.608 177.555 175.900 0.079 0.000 1.178 253 Y CA 0.086 58.227 58.100 0.069 0.000 1.226 253 Y CB 0.381 38.890 38.460 0.081 0.000 1.144 253 Y HN 0.203 nan 8.280 nan 0.000 0.528 254 G N 0.165 109.060 108.800 0.158 0.000 2.155 254 G HA2 -0.259 3.705 3.960 0.007 0.000 0.257 254 G HA3 -0.259 3.705 3.960 0.007 0.000 0.257 254 G C 0.726 175.735 174.900 0.182 0.000 0.983 254 G CA 0.065 45.252 45.100 0.145 0.000 0.676 254 G HN 0.727 nan 8.290 nan 0.000 0.528 255 G N -1.327 107.594 108.800 0.202 0.000 2.562 255 G HA2 0.614 4.578 3.960 0.007 0.000 0.275 255 G HA3 0.614 4.578 3.960 0.007 0.000 0.275 255 G C -0.248 174.760 174.900 0.179 0.000 1.196 255 G CA 0.534 45.753 45.100 0.199 0.000 0.908 255 G HN 0.689 nan 8.290 nan 0.000 0.524 256 T N 0.389 115.029 114.554 0.143 0.000 2.937 256 T HA 0.337 4.691 4.350 0.007 0.000 0.297 256 T C -1.177 173.609 174.700 0.142 0.000 0.991 256 T CA -0.127 62.043 62.100 0.118 0.000 0.990 256 T CB 0.846 69.736 68.868 0.036 0.000 0.991 256 T HN 0.371 nan 8.240 nan 0.000 0.440 257 Y N 2.489 122.780 120.300 -0.013 0.000 2.308 257 Y HA 0.595 5.148 4.550 0.005 0.000 0.329 257 Y C 0.442 176.327 175.900 -0.025 0.000 1.111 257 Y CA -0.885 57.208 58.100 -0.011 0.000 1.179 257 Y CB 1.413 39.875 38.460 0.004 0.000 1.201 257 Y HN 0.418 nan 8.280 nan 0.000 0.483 258 M N 5.478 125.091 119.600 0.020 0.000 2.060 258 M HA 0.323 4.807 4.480 0.007 0.000 0.275 258 M C -1.409 174.876 176.300 -0.024 0.000 0.919 258 M CA -0.059 55.229 55.300 -0.019 0.000 0.970 258 M CB 0.900 33.438 32.600 -0.105 0.000 1.670 258 M HN 0.465 nan 8.290 nan 0.000 0.440 259 L N 0.979 122.191 121.223 -0.019 0.000 2.488 259 L HA 0.392 4.736 4.340 0.007 0.000 0.249 259 L C 0.786 177.628 176.870 -0.045 0.000 1.151 259 L CA -0.404 54.399 54.840 -0.061 0.000 0.806 259 L CB 0.478 42.449 42.059 -0.146 0.000 1.261 259 L HN 0.668 nan 8.230 nan 0.000 0.484 260 D N 0.093 120.459 120.400 -0.056 0.000 2.737 260 D HA -0.167 4.477 4.640 0.007 0.000 0.233 260 D C -0.596 175.699 176.300 -0.009 0.000 1.155 260 D CA 0.874 54.854 54.000 -0.033 0.000 0.667 260 D CB -0.642 40.142 40.800 -0.027 0.000 1.060 260 D HN 0.590 nan 8.370 nan 0.000 0.427 261 T N 1.034 115.587 114.554 -0.002 0.000 3.150 261 T HA 0.434 4.788 4.350 0.007 0.000 0.383 261 T C -2.526 172.195 174.700 0.034 0.000 1.313 261 T CA -1.230 60.881 62.100 0.019 0.000 1.235 261 T CB 1.822 70.700 68.868 0.016 0.000 1.088 261 T HN -0.053 nan 8.240 nan 0.000 0.556 262 P HA 0.138 nan 4.420 nan 0.000 0.265 262 P C -0.194 177.134 177.300 0.047 0.000 1.193 262 P CA -0.509 62.609 63.100 0.029 0.000 0.765 262 P CB 0.414 32.116 31.700 0.004 0.000 0.823 263 I N 4.043 124.651 120.570 0.064 0.000 2.347 263 I HA 0.019 4.193 4.170 0.007 0.000 0.294 263 I C 1.215 177.341 176.117 0.016 0.000 1.090 263 I CA 0.424 61.756 61.300 0.054 0.000 1.314 263 I CB 0.174 38.217 38.000 0.072 0.000 1.423 263 I HN 0.373 nan 8.210 nan 0.000 0.503 264 D N 4.450 124.861 120.400 0.019 0.000 2.123 264 D HA -0.057 4.587 4.640 0.007 0.000 0.200 264 D C 0.738 177.035 176.300 -0.004 0.000 0.976 264 D CA 1.290 55.292 54.000 0.004 0.000 0.831 264 D CB 0.716 41.522 40.800 0.010 0.000 0.974 264 D HN 0.613 nan 8.370 nan 0.000 0.469 265 E N 0.146 120.344 120.200 -0.003 0.000 2.291 265 E HA 0.289 4.643 4.350 0.007 0.000 0.276 265 E C -1.516 175.064 176.600 -0.033 0.000 0.896 265 E CA -0.426 55.966 56.400 -0.013 0.000 0.774 265 E CB 2.263 31.958 29.700 -0.007 0.000 1.227 265 E HN -0.312 nan 8.360 nan 0.000 0.413 266 V N 5.435 125.311 119.914 -0.063 0.000 2.432 266 V HA 0.247 4.371 4.120 0.007 0.000 0.271 266 V C 0.235 176.118 176.094 -0.352 0.000 1.046 266 V CA -0.362 61.849 62.300 -0.148 0.000 0.945 266 V CB 0.642 32.390 31.823 -0.124 0.000 0.992 266 V HN 0.589 nan 8.190 nan 0.000 0.471 267 L N 6.181 127.171 121.223 -0.388 0.000 2.292 267 L HA 0.522 4.866 4.340 0.007 0.000 0.284 267 L C -0.802 175.728 176.870 -0.566 0.000 1.065 267 L CA -0.337 54.278 54.840 -0.375 0.000 0.806 267 L CB 0.561 42.463 42.059 -0.261 0.000 1.175 267 L HN 0.536 nan 8.230 nan 0.000 0.431 268 Y N 1.265 121.533 120.300 -0.054 0.000 2.468 268 Y HA 0.361 4.915 4.550 0.008 0.000 0.342 268 Y C 0.094 175.962 175.900 -0.052 0.000 1.021 268 Y CA -1.120 56.956 58.100 -0.040 0.000 1.079 268 Y CB 1.484 39.959 38.460 0.024 0.000 1.226 268 Y HN 0.390 nan 8.280 nan 0.000 0.460 269 K N 2.028 122.493 120.400 0.109 0.000 2.416 269 K HA -0.019 4.305 4.320 0.007 0.000 0.283 269 K C 1.010 177.646 176.600 0.061 0.000 1.037 269 K CA -0.060 56.258 56.287 0.051 0.000 0.995 269 K CB 0.848 33.368 32.500 0.033 0.000 0.938 269 K HN 0.685 nan 8.250 nan 0.000 0.475 270 K N 3.370 123.792 120.400 0.038 0.000 2.074 270 K HA -0.234 4.090 4.320 0.007 0.000 0.209 270 K C 1.183 177.794 176.600 0.018 0.000 1.048 270 K CA 2.251 58.555 56.287 0.029 0.000 0.926 270 K CB 0.105 32.615 32.500 0.017 0.000 0.713 270 K HN 0.698 nan 8.250 nan 0.000 0.444 271 D N -0.460 119.948 120.400 0.014 0.000 2.084 271 D HA -0.167 4.477 4.640 0.007 0.000 0.194 271 D C 1.736 178.041 176.300 0.008 0.000 0.990 271 D CA 2.198 56.203 54.000 0.009 0.000 0.826 271 D CB -0.646 40.158 40.800 0.007 0.000 0.971 271 D HN 0.443 nan 8.370 nan 0.000 0.453 272 T N -4.901 109.662 114.554 0.015 0.000 2.990 272 T HA 0.425 4.779 4.350 0.007 0.000 0.250 272 T C 1.757 176.462 174.700 0.008 0.000 1.041 272 T CA 0.562 62.669 62.100 0.012 0.000 1.010 272 T CB 0.506 69.384 68.868 0.018 0.000 1.003 272 T HN 0.423 nan 8.240 nan 0.000 0.499 273 G N 2.005 110.818 108.800 0.021 0.000 2.155 273 G HA2 -0.277 3.687 3.960 0.007 0.000 0.257 273 G HA3 -0.277 3.687 3.960 0.007 0.000 0.257 273 G C 0.051 174.990 174.900 0.064 0.000 0.983 273 G CA 0.458 45.556 45.100 -0.004 0.000 0.676 273 G HN 0.652 nan 8.290 nan 0.000 0.528 274 K N -0.964 119.502 120.400 0.111 0.000 2.120 274 K HA 0.503 4.827 4.320 0.007 0.000 0.245 274 K C 0.301 177.074 176.600 0.289 0.000 1.024 274 K CA -0.834 55.547 56.287 0.155 0.000 0.906 274 K CB 0.614 33.171 32.500 0.094 0.000 1.051 274 K HN 0.103 nan 8.250 nan 0.000 0.491 275 F N 1.537 121.559 119.950 0.119 0.000 2.529 275 F HA -0.051 4.479 4.527 0.005 0.000 0.365 275 F C 1.256 177.077 175.800 0.035 0.000 1.102 275 F CA 0.568 58.609 58.000 0.068 0.000 1.271 275 F CB 0.703 39.703 39.000 -0.000 0.000 1.120 275 F HN 0.656 nan 8.300 nan 0.000 0.579 276 E N 3.103 122.806 120.200 -0.829 0.000 2.279 276 E HA 0.420 4.774 4.350 0.007 0.000 0.199 276 E C 0.524 176.571 176.600 -0.923 0.000 0.893 276 E CA 0.557 56.581 56.400 -0.627 0.000 0.978 276 E CB 0.515 30.017 29.700 -0.331 0.000 0.964 276 E HN 0.880 nan 8.360 nan 0.000 0.486 277 G N -0.196 107.827 108.800 -1.295 0.000 2.325 277 G HA2 0.362 4.326 3.960 0.007 0.000 0.295 277 G HA3 0.362 4.326 3.960 0.007 0.000 0.295 277 G C -1.478 173.246 174.900 -0.293 0.000 1.274 277 G CA -0.297 44.398 45.100 -0.675 0.000 0.857 277 G HN 0.489 nan 8.290 nan 0.000 0.499 278 V N -2.685 117.249 119.914 0.032 0.000 2.876 278 V HA 0.853 4.977 4.120 0.007 0.000 0.312 278 V C -0.635 175.515 176.094 0.093 0.000 1.085 278 V CA -1.292 61.067 62.300 0.098 0.000 0.945 278 V CB 1.970 33.905 31.823 0.187 0.000 1.017 278 V HN 0.743 nan 8.190 nan 0.000 0.428 279 K N 2.502 122.934 120.400 0.052 0.000 2.240 279 K HA 0.686 5.010 4.320 0.007 0.000 0.271 279 K C -0.134 176.511 176.600 0.075 0.000 1.018 279 K CA -0.125 56.184 56.287 0.038 0.000 0.874 279 K CB 1.695 34.196 32.500 0.001 0.000 1.098 279 K HN 1.138 nan 8.250 nan 0.000 0.458 280 T N -1.011 113.607 114.554 0.107 0.000 2.888 280 T HA 0.330 4.684 4.350 0.007 0.000 0.288 280 T C 0.698 175.448 174.700 0.084 0.000 1.063 280 T CA -0.945 61.230 62.100 0.126 0.000 1.010 280 T CB 1.267 70.274 68.868 0.232 0.000 1.214 280 T HN 0.224 nan 8.240 nan 0.000 0.533 281 K N 0.272 120.719 120.400 0.079 0.000 2.504 281 K HA 0.223 4.547 4.320 0.007 0.000 0.195 281 K C 1.332 177.974 176.600 0.070 0.000 1.036 281 K CA 0.454 56.774 56.287 0.055 0.000 0.984 281 K CB -0.551 31.975 32.500 0.042 0.000 0.788 281 K HN 0.549 nan 8.250 nan 0.000 0.488 282 L N -0.320 120.983 121.223 0.134 0.000 2.628 282 L HA 0.139 4.483 4.340 0.007 0.000 0.229 282 L C 0.790 177.695 176.870 0.058 0.000 1.137 282 L CA -0.089 54.851 54.840 0.167 0.000 0.909 282 L CB 0.205 42.448 42.059 0.305 0.000 1.137 282 L HN 0.267 nan 8.230 nan 0.000 0.470 283 G N -0.582 108.193 108.800 -0.042 0.000 2.409 283 G HA2 -0.177 3.787 3.960 0.007 0.000 0.421 283 G HA3 -0.177 3.787 3.960 0.007 0.000 0.421 283 G C -0.592 174.100 174.900 -0.346 0.000 1.259 283 G CA -0.438 44.519 45.100 -0.239 0.000 1.011 283 G HN -0.124 nan 8.290 nan 0.000 0.497 284 T N 0.526 114.817 114.554 -0.437 0.000 2.758 284 T HA 0.693 5.047 4.350 0.007 0.000 0.285 284 T C -0.722 173.718 174.700 -0.433 0.000 0.981 284 T CA -0.281 61.638 62.100 -0.303 0.000 0.965 284 T CB -0.007 68.769 68.868 -0.154 0.000 0.927 284 T HN 0.520 nan 8.240 nan 0.000 0.448 285 F N 3.257 123.238 119.950 0.051 0.000 2.507 285 F HA 0.641 5.169 4.527 0.003 0.000 0.327 285 F C 0.717 176.565 175.800 0.081 0.000 1.068 285 F CA -0.994 57.079 58.000 0.121 0.000 0.965 285 F CB 1.795 40.906 39.000 0.184 0.000 1.192 285 F HN 0.192 nan 8.300 nan 0.000 0.476 286 K N 1.613 122.201 120.400 0.313 0.000 2.422 286 K HA 0.903 5.227 4.320 0.007 0.000 0.251 286 K C -1.431 175.310 176.600 0.235 0.000 0.933 286 K CA -1.064 55.309 56.287 0.143 0.000 0.798 286 K CB 2.656 35.176 32.500 0.033 0.000 1.238 286 K HN 0.741 nan 8.250 nan 0.000 0.428 287 A N 2.217 125.154 122.820 0.196 0.000 2.605 287 A HA 0.488 4.812 4.320 0.007 0.000 0.294 287 A C -2.642 175.101 177.584 0.266 0.000 1.062 287 A CA -1.063 51.134 52.037 0.266 0.000 0.682 287 A CB 1.299 20.508 19.000 0.349 0.000 1.278 287 A HN 0.421 nan 8.150 nan 0.000 0.410 288 P HA 0.141 nan 4.420 nan 0.000 0.229 288 P C -0.232 177.248 177.300 0.300 0.000 1.160 288 P CA 0.908 64.127 63.100 0.199 0.000 0.777 288 P CB -0.041 31.729 31.700 0.116 0.000 0.814 289 L N -1.903 119.492 121.223 0.285 0.000 2.388 289 L HA 0.617 4.961 4.340 0.007 0.000 0.264 289 L C -0.629 176.159 176.870 -0.137 0.000 0.998 289 L CA -1.134 53.801 54.840 0.160 0.000 0.817 289 L CB 2.803 44.917 42.059 0.092 0.000 1.338 289 L HN -0.428 nan 8.230 nan 0.000 0.414 290 V N 3.311 122.918 119.914 -0.511 0.000 2.604 290 V HA 0.589 4.713 4.120 0.007 0.000 0.305 290 V C -0.702 175.195 176.094 -0.329 0.000 1.043 290 V CA -0.342 61.523 62.300 -0.724 0.000 0.888 290 V CB 2.121 33.024 31.823 -1.533 0.000 0.995 290 V HN 0.575 nan 8.190 nan 0.000 0.429 291 I N 6.324 126.729 120.570 -0.275 0.000 2.378 291 I HA 0.841 5.015 4.170 0.007 0.000 0.291 291 I C 0.106 176.091 176.117 -0.220 0.000 0.992 291 I CA -0.225 60.964 61.300 -0.184 0.000 1.154 291 I CB 1.668 39.559 38.000 -0.182 0.000 1.315 291 I HN 0.787 nan 8.210 nan 0.000 0.448 292 A N 4.394 127.138 122.820 -0.128 0.000 2.602 292 A HA 0.709 5.033 4.320 0.007 0.000 0.290 292 A C -1.663 175.949 177.584 0.047 0.000 1.114 292 A CA -0.729 51.263 52.037 -0.076 0.000 0.683 292 A CB 1.587 20.627 19.000 0.066 0.000 1.281 292 A HN 0.713 nan 8.150 nan 0.000 0.416 293 D N -0.422 120.067 120.400 0.149 0.000 2.332 293 D HA 0.560 5.204 4.640 0.007 0.000 0.252 293 D C -2.260 174.158 176.300 0.197 0.000 1.050 293 D CA -1.740 52.355 54.000 0.159 0.000 0.970 293 D CB 0.562 41.458 40.800 0.160 0.000 1.141 293 D HN 0.063 nan 8.370 nan 0.000 0.485 294 P HA -0.169 nan 4.420 nan 0.000 0.218 294 P C 1.213 178.494 177.300 -0.031 0.000 1.146 294 P CA 2.016 65.132 63.100 0.026 0.000 0.813 294 P CB -0.179 31.488 31.700 -0.055 0.000 0.778 295 T N -5.299 109.224 114.554 -0.051 0.000 3.035 295 T HA -0.144 4.210 4.350 0.007 0.000 0.268 295 T C 1.470 176.001 174.700 -0.282 0.000 1.109 295 T CA 0.950 62.931 62.100 -0.199 0.000 1.119 295 T CB -1.093 67.623 68.868 -0.253 0.000 0.900 295 T HN 0.108 nan 8.240 nan 0.000 0.503 296 Y N -0.052 120.191 120.300 -0.095 0.000 2.490 296 Y HA 0.423 4.977 4.550 0.007 0.000 0.285 296 Y C 0.527 176.127 175.900 -0.499 0.000 1.117 296 Y CA -0.311 57.637 58.100 -0.253 0.000 1.262 296 Y CB 0.365 38.708 38.460 -0.196 0.000 1.043 296 Y HN 0.238 nan 8.280 nan 0.000 0.553 297 F N -0.198 119.797 119.950 0.075 0.000 2.566 297 F HA 0.318 4.849 4.527 0.006 0.000 0.352 297 F C -1.975 173.814 175.800 -0.019 0.000 1.534 297 F CA -1.946 56.080 58.000 0.042 0.000 1.097 297 F CB 0.859 39.889 39.000 0.050 0.000 1.488 297 F HN -0.162 nan 8.300 nan 0.000 0.562 298 P HA -0.170 nan 4.420 nan 0.000 0.221 298 P C 0.725 178.024 177.300 -0.000 0.000 1.145 298 P CA 1.437 64.500 63.100 -0.062 0.000 0.795 298 P CB 0.319 31.931 31.700 -0.147 0.000 0.775 299 E N 0.164 120.398 120.200 0.057 0.000 2.274 299 E HA -0.073 4.281 4.350 0.007 0.000 0.194 299 E C 1.576 178.216 176.600 0.068 0.000 0.996 299 E CA 0.849 57.285 56.400 0.059 0.000 0.840 299 E CB -0.513 29.228 29.700 0.069 0.000 0.772 299 E HN 0.282 nan 8.360 nan 0.000 0.491 300 K N -0.192 120.267 120.400 0.098 0.000 2.387 300 K HA 0.205 4.529 4.320 0.007 0.000 0.198 300 K C -0.220 176.409 176.600 0.048 0.000 1.022 300 K CA 0.040 56.362 56.287 0.058 0.000 1.128 300 K CB 0.299 32.823 32.500 0.040 0.000 0.853 300 K HN 0.108 nan 8.250 nan 0.000 0.523 301 C N 1.193 120.531 119.300 0.064 0.000 2.779 301 C HA 0.513 4.977 4.460 0.007 0.000 0.314 301 C C -0.431 174.648 174.990 0.149 0.000 1.231 301 C CA -0.970 58.103 59.018 0.092 0.000 1.652 301 C CB 1.806 29.588 27.740 0.070 0.000 2.198 301 C HN 0.390 nan 8.230 nan 0.000 0.483 302 K N 0.134 120.668 120.400 0.222 0.000 2.502 302 K HA 0.653 4.977 4.320 0.007 0.000 0.257 302 K C -0.763 175.996 176.600 0.265 0.000 0.938 302 K CA -0.176 56.251 56.287 0.234 0.000 0.819 302 K CB 1.623 34.192 32.500 0.114 0.000 1.333 302 K HN 0.492 nan 8.250 nan 0.000 0.434 303 S N 0.415 116.200 115.700 0.143 0.000 2.562 303 S HA -0.000 4.474 4.470 0.007 0.000 0.281 303 S C 1.020 175.546 174.600 -0.123 0.000 1.333 303 S CA 0.128 58.197 58.200 -0.217 0.000 1.052 303 S CB 0.393 63.447 63.200 -0.244 0.000 0.884 303 S HN 0.722 nan 8.310 nan 0.000 0.506 304 T N 1.501 115.948 114.554 -0.180 0.000 3.088 304 T HA 0.296 4.650 4.350 0.007 0.000 0.259 304 T C 1.485 176.135 174.700 -0.082 0.000 1.122 304 T CA 0.703 62.750 62.100 -0.090 0.000 1.095 304 T CB -0.372 68.451 68.868 -0.075 0.000 0.930 304 T HN 1.543 nan 8.240 nan 0.000 0.508 305 G N 0.762 109.489 108.800 -0.122 0.000 2.195 305 G HA2 -0.226 3.738 3.960 0.007 0.000 0.246 305 G HA3 -0.226 3.738 3.960 0.007 0.000 0.246 305 G C -0.142 174.708 174.900 -0.084 0.000 0.984 305 G CA -0.062 44.986 45.100 -0.087 0.000 0.633 305 G HN 0.656 nan 8.290 nan 0.000 0.525 306 Q N 0.117 119.854 119.800 -0.106 0.000 2.241 306 Q HA 0.679 5.023 4.340 0.007 0.000 0.254 306 Q C 0.199 176.147 176.000 -0.087 0.000 0.917 306 Q CA -0.325 55.434 55.803 -0.073 0.000 0.919 306 Q CB 1.153 29.860 28.738 -0.051 0.000 1.237 306 Q HN 0.385 nan 8.270 nan 0.000 0.434 307 R N 1.002 121.475 120.500 -0.043 0.000 2.562 307 R HA 0.547 4.891 4.340 0.007 0.000 0.298 307 R C -1.158 175.146 176.300 0.006 0.000 0.961 307 R CA -0.627 55.460 56.100 -0.022 0.000 0.881 307 R CB 1.824 32.120 30.300 -0.007 0.000 1.159 307 R HN 0.318 nan 8.270 nan 0.000 0.450 308 V N 4.465 124.392 119.914 0.022 0.000 2.398 308 V HA 0.375 4.499 4.120 0.007 0.000 0.286 308 V C -0.009 176.115 176.094 0.050 0.000 1.026 308 V CA -0.757 61.564 62.300 0.035 0.000 0.868 308 V CB 1.647 33.492 31.823 0.037 0.000 0.982 308 V HN 0.656 nan 8.190 nan 0.000 0.443 309 I N 5.805 126.401 120.570 0.044 0.000 2.342 309 I HA 0.487 4.661 4.170 0.007 0.000 0.291 309 I C 0.059 176.200 176.117 0.039 0.000 1.010 309 I CA -0.163 61.169 61.300 0.054 0.000 1.308 309 I CB 0.318 38.350 38.000 0.055 0.000 1.400 309 I HN 0.591 nan 8.210 nan 0.000 0.488 310 R N 6.378 126.907 120.500 0.049 0.000 2.480 310 R HA 0.692 5.036 4.340 0.007 0.000 0.306 310 R C -1.150 175.152 176.300 0.004 0.000 0.958 310 R CA -0.869 55.243 56.100 0.021 0.000 0.861 310 R CB 1.958 32.272 30.300 0.024 0.000 1.171 310 R HN 0.664 nan 8.270 nan 0.000 0.445 311 A N 4.866 127.692 122.820 0.009 0.000 2.293 311 A HA 0.429 4.753 4.320 0.007 0.000 0.312 311 A C -0.133 177.459 177.584 0.013 0.000 1.309 311 A CA -0.681 51.376 52.037 0.033 0.000 0.839 311 A CB 0.305 19.432 19.000 0.212 0.000 1.155 311 A HN 0.718 nan 8.150 nan 0.000 0.501 312 I N 2.502 123.039 120.570 -0.055 0.000 2.379 312 I HA 0.170 4.343 4.170 0.007 0.000 0.290 312 I C -0.273 175.891 176.117 0.079 0.000 1.063 312 I CA 0.017 61.310 61.300 -0.011 0.000 1.351 312 I CB 0.516 38.467 38.000 -0.081 0.000 1.410 312 I HN 0.527 nan 8.210 nan 0.000 0.505 313 C N 7.211 126.563 119.300 0.087 0.000 2.382 313 C HA 0.576 5.040 4.460 0.007 0.000 0.327 313 C C 0.281 175.345 174.990 0.123 0.000 1.250 313 C CA -0.866 58.206 59.018 0.091 0.000 1.707 313 C CB 0.515 28.313 27.740 0.098 0.000 2.272 313 C HN 0.556 nan 8.230 nan 0.000 0.506 314 I N 3.716 124.369 120.570 0.138 0.000 2.336 314 I HA 0.475 4.649 4.170 0.007 0.000 0.292 314 I C -0.280 175.964 176.117 0.211 0.000 0.991 314 I CA -0.012 61.412 61.300 0.206 0.000 1.227 314 I CB 0.679 38.775 38.000 0.161 0.000 1.366 314 I HN 0.438 nan 8.210 nan 0.000 0.466 315 L N 5.460 126.813 121.223 0.217 0.000 2.323 315 L HA 0.494 4.837 4.340 0.007 0.000 0.265 315 L C 0.131 177.132 176.870 0.218 0.000 1.012 315 L CA -0.836 54.044 54.840 0.068 0.000 0.820 315 L CB 1.557 43.441 42.059 -0.292 0.000 1.334 315 L HN 0.603 nan 8.230 nan 0.000 0.427 316 N N -0.110 118.663 118.700 0.121 0.000 2.275 316 N HA 0.111 4.855 4.740 0.007 0.000 0.236 316 N C -0.538 175.063 175.510 0.152 0.000 1.154 316 N CA -0.424 52.694 53.050 0.113 0.000 0.866 316 N CB -0.130 38.404 38.487 0.078 0.000 1.093 316 N HN 0.829 nan 8.380 nan 0.000 0.515 317 H N -4.125 114.989 119.070 0.074 0.000 3.042 317 H HA 0.682 5.243 4.556 0.007 0.000 0.346 317 H C -3.261 171.733 175.328 -0.557 0.000 1.294 317 H CA -1.812 54.189 56.048 -0.079 0.000 1.141 317 H CB 0.455 30.173 29.762 -0.073 0.000 1.872 317 H HN -0.224 nan 8.280 nan 0.000 0.541 318 P HA 0.021 nan 4.420 nan 0.000 0.271 318 P C -0.200 176.840 177.300 -0.434 0.000 1.233 318 P CA -0.518 62.045 63.100 -0.895 0.000 0.789 318 P CB 0.559 32.080 31.700 -0.299 0.000 0.951 319 V N 3.755 123.426 119.914 -0.405 0.000 2.585 319 V HA 0.080 4.204 4.120 0.007 0.000 0.296 319 V C -1.867 174.145 176.094 -0.136 0.000 1.035 319 V CA -1.101 61.078 62.300 -0.201 0.000 1.084 319 V CB -0.183 31.524 31.823 -0.193 0.000 0.953 319 V HN 0.576 nan 8.190 nan 0.000 0.483 320 P HA 0.063 nan 4.420 nan 0.000 0.265 320 P C 0.303 177.528 177.300 -0.125 0.000 1.187 320 P CA 0.310 63.364 63.100 -0.078 0.000 0.766 320 P CB 0.131 31.799 31.700 -0.054 0.000 0.820 321 N N -0.255 118.379 118.700 -0.109 0.000 2.776 321 N HA -0.131 4.613 4.740 0.007 0.000 0.249 321 N C 0.141 175.568 175.510 -0.139 0.000 1.111 321 N CA 1.571 54.554 53.050 -0.111 0.000 0.711 321 N CB -1.947 36.456 38.487 -0.139 0.000 1.065 321 N HN 0.615 nan 8.380 nan 0.000 0.556 322 T N -4.452 110.010 114.554 -0.154 0.000 3.252 322 T HA 0.306 4.660 4.350 0.007 0.000 0.286 322 T C 0.413 175.130 174.700 0.029 0.000 1.013 322 T CA 0.457 62.454 62.100 -0.172 0.000 0.914 322 T CB 0.223 68.877 68.868 -0.357 0.000 1.131 322 T HN 0.146 nan 8.240 nan 0.000 0.529 323 S N 3.119 118.840 115.700 0.036 0.000 3.559 323 S HA -0.206 4.268 4.470 0.007 0.000 0.369 323 S C 0.407 175.034 174.600 0.044 0.000 0.987 323 S CA 0.597 58.826 58.200 0.048 0.000 1.187 323 S CB -2.108 61.139 63.200 0.079 0.000 0.914 323 S HN 0.857 nan 8.310 nan 0.000 0.480 324 N N -2.477 116.234 118.700 0.019 0.000 2.735 324 N HA -0.232 4.512 4.740 0.007 0.000 0.248 324 N C 0.182 175.744 175.510 0.087 0.000 1.083 324 N CA 1.078 54.151 53.050 0.038 0.000 0.703 324 N CB -1.676 36.844 38.487 0.054 0.000 1.005 324 N HN 1.054 nan 8.380 nan 0.000 0.550 325 A N 0.623 123.489 122.820 0.075 0.000 2.498 325 A HA 0.177 4.501 4.320 0.007 0.000 0.239 325 A C 1.362 179.069 177.584 0.204 0.000 1.068 325 A CA 0.589 52.698 52.037 0.120 0.000 0.766 325 A CB 0.248 19.319 19.000 0.119 0.000 1.003 325 A HN 0.399 nan 8.150 nan 0.000 0.497 326 D N 0.320 120.829 120.400 0.182 0.000 2.323 326 D HA 0.080 4.724 4.640 0.007 0.000 0.209 326 D C 0.421 176.830 176.300 0.181 0.000 0.973 326 D CA 0.948 55.059 54.000 0.186 0.000 0.874 326 D CB -0.019 40.816 40.800 0.058 0.000 0.930 326 D HN 0.548 nan 8.370 nan 0.000 0.521 327 S N -0.635 115.157 115.700 0.153 0.000 2.543 327 S HA 0.653 5.127 4.470 0.007 0.000 0.274 327 S C -1.054 173.588 174.600 0.070 0.000 1.149 327 S CA -1.073 57.186 58.200 0.098 0.000 0.866 327 S CB 1.497 64.733 63.200 0.060 0.000 1.111 327 S HN 0.599 nan 8.310 nan 0.000 0.457 328 L N -1.384 119.879 121.223 0.067 0.000 2.866 328 L HA 0.651 4.995 4.340 0.007 0.000 0.262 328 L C -1.465 175.562 176.870 0.262 0.000 0.986 328 L CA -0.967 53.954 54.840 0.135 0.000 0.925 328 L CB 1.761 43.940 42.059 0.200 0.000 1.484 328 L HN 0.840 nan 8.230 nan 0.000 0.414 329 Q N 1.409 121.400 119.800 0.319 0.000 2.282 329 Q HA 0.734 5.078 4.340 0.007 0.000 0.260 329 Q C -1.504 174.685 176.000 0.316 0.000 0.964 329 Q CA -0.771 55.247 55.803 0.359 0.000 0.880 329 Q CB 1.950 30.856 28.738 0.280 0.000 1.286 329 Q HN 0.695 nan 8.270 nan 0.000 0.445 330 I N 4.142 124.851 120.570 0.232 0.000 2.404 330 I HA 0.349 4.523 4.170 0.007 0.000 0.293 330 I C -0.497 175.724 176.117 0.174 0.000 0.992 330 I CA -0.876 60.555 61.300 0.219 0.000 1.149 330 I CB 1.514 39.598 38.000 0.141 0.000 1.315 330 I HN 0.479 nan 8.210 nan 0.000 0.446 331 I N 7.050 127.733 120.570 0.187 0.000 2.339 331 I HA 0.381 4.555 4.170 0.007 0.000 0.290 331 I C -0.024 176.126 176.117 0.056 0.000 0.994 331 I CA -0.414 60.940 61.300 0.088 0.000 1.191 331 I CB 1.468 39.565 38.000 0.162 0.000 1.343 331 I HN 0.441 nan 8.210 nan 0.000 0.458 332 I N 8.268 128.775 120.570 -0.105 0.000 2.388 332 I HA 0.260 4.433 4.170 0.007 0.000 0.281 332 I C -2.320 173.695 176.117 -0.170 0.000 1.046 332 I CA -1.817 59.398 61.300 -0.140 0.000 1.187 332 I CB 1.289 39.052 38.000 -0.395 0.000 1.351 332 I HN 0.179 nan 8.210 nan 0.000 0.472 333 P HA 0.022 nan 4.420 nan 0.000 0.271 333 P C 0.648 177.831 177.300 -0.195 0.000 1.216 333 P CA -0.323 62.634 63.100 -0.238 0.000 0.771 333 P CB 0.591 32.086 31.700 -0.341 0.000 0.864 334 Q N 2.231 121.926 119.800 -0.175 0.000 2.133 334 Q HA -0.264 4.080 4.340 0.007 0.000 0.208 334 Q C 1.541 177.497 176.000 -0.072 0.000 0.991 334 Q CA 2.554 58.300 55.803 -0.095 0.000 0.867 334 Q CB -1.130 27.598 28.738 -0.017 0.000 0.911 334 Q HN 0.468 nan 8.270 nan 0.000 0.417 335 S N -0.137 115.517 115.700 -0.076 0.000 2.481 335 S HA -0.065 4.409 4.470 0.007 0.000 0.231 335 S C 1.831 176.431 174.600 -0.001 0.000 0.996 335 S CA 0.470 58.652 58.200 -0.030 0.000 0.942 335 S CB 0.074 63.259 63.200 -0.025 0.000 0.768 335 S HN 0.321 nan 8.310 nan 0.000 0.520 336 Q N 0.671 120.482 119.800 0.018 0.000 2.291 336 Q HA 0.198 4.542 4.340 0.007 0.000 0.205 336 Q C 1.468 177.528 176.000 0.099 0.000 0.970 336 Q CA 0.911 56.786 55.803 0.120 0.000 0.876 336 Q CB -0.213 28.706 28.738 0.301 0.000 0.935 336 Q HN 0.622 nan 8.270 nan 0.000 0.455 337 L N -1.303 119.920 121.223 -0.001 0.000 2.959 337 L HA 0.300 4.644 4.340 0.007 0.000 0.259 337 L C 0.725 177.578 176.870 -0.028 0.000 1.185 337 L CA 0.060 54.880 54.840 -0.033 0.000 0.998 337 L CB 0.490 42.473 42.059 -0.127 0.000 1.337 337 L HN 0.162 nan 8.230 nan 0.000 0.555 338 G N 1.494 110.286 108.800 -0.014 0.000 2.273 338 G HA2 -0.282 3.682 3.960 0.007 0.000 0.280 338 G HA3 -0.282 3.682 3.960 0.007 0.000 0.280 338 G C 0.280 175.170 174.900 -0.018 0.000 1.047 338 G CA 0.282 45.375 45.100 -0.011 0.000 0.869 338 G HN 0.393 nan 8.290 nan 0.000 0.502 339 R N -1.291 119.192 120.500 -0.027 0.000 2.797 339 R HA 0.601 4.945 4.340 0.007 0.000 0.251 339 R C 1.034 177.330 176.300 -0.005 0.000 1.107 339 R CA -0.747 55.337 56.100 -0.027 0.000 1.084 339 R CB 0.820 31.089 30.300 -0.051 0.000 1.205 339 R HN 0.130 nan 8.270 nan 0.000 0.515 340 K N -0.148 120.254 120.400 0.004 0.000 2.358 340 K HA 0.212 4.536 4.320 0.007 0.000 0.197 340 K C -0.514 176.112 176.600 0.044 0.000 1.025 340 K CA 0.224 56.526 56.287 0.025 0.000 1.104 340 K CB 0.892 33.405 32.500 0.022 0.000 0.855 340 K HN 0.299 nan 8.250 nan 0.000 0.531 341 S N 0.697 116.415 115.700 0.030 0.000 2.533 341 S HA 0.201 4.675 4.470 0.007 0.000 0.271 341 S C -1.367 173.230 174.600 -0.005 0.000 1.143 341 S CA -1.143 57.087 58.200 0.050 0.000 0.891 341 S CB 1.954 65.190 63.200 0.059 0.000 1.105 341 S HN 0.034 nan 8.310 nan 0.000 0.468 342 D N 1.567 121.959 120.400 -0.014 0.000 2.400 342 D HA 0.291 4.935 4.640 0.007 0.000 0.238 342 D C -0.027 176.086 176.300 -0.312 0.000 1.157 342 D CA 0.280 54.159 54.000 -0.201 0.000 0.889 342 D CB 0.412 41.027 40.800 -0.308 0.000 1.199 342 D HN 0.355 nan 8.370 nan 0.000 0.436 343 I N 1.474 121.819 120.570 -0.374 0.000 2.392 343 I HA 0.237 4.411 4.170 0.007 0.000 0.295 343 I C -0.573 175.297 176.117 -0.412 0.000 0.985 343 I CA -0.787 60.329 61.300 -0.307 0.000 1.221 343 I CB 0.726 38.569 38.000 -0.263 0.000 1.366 343 I HN 0.172 nan 8.210 nan 0.000 0.467 344 Y N 4.356 124.614 120.300 -0.070 0.000 2.409 344 Y HA 0.629 5.183 4.550 0.007 0.000 0.339 344 Y C -0.178 175.671 175.900 -0.085 0.000 1.033 344 Y CA -0.954 57.112 58.100 -0.056 0.000 1.094 344 Y CB 1.959 40.373 38.460 -0.076 0.000 1.210 344 Y HN 0.129 nan 8.280 nan 0.000 0.456 345 V N 2.029 121.994 119.914 0.085 0.000 2.569 345 V HA 0.766 4.889 4.120 0.007 0.000 0.301 345 V C -0.628 175.472 176.094 0.009 0.000 1.044 345 V CA -1.097 61.214 62.300 0.018 0.000 0.874 345 V CB 1.468 33.297 31.823 0.010 0.000 1.002 345 V HN 0.875 nan 8.190 nan 0.000 0.424 346 A N 5.916 128.678 122.820 -0.097 0.000 2.271 346 A HA 0.920 5.244 4.320 0.007 0.000 0.317 346 A C -0.796 176.762 177.584 -0.043 0.000 1.245 346 A CA -0.384 51.545 52.037 -0.179 0.000 0.857 346 A CB 0.514 19.107 19.000 -0.679 0.000 1.175 346 A HN 0.788 nan 8.150 nan 0.000 0.512 347 I N 3.331 123.973 120.570 0.120 0.000 2.389 347 I HA 0.520 4.694 4.170 0.007 0.000 0.288 347 I C -0.176 175.998 176.117 0.096 0.000 0.999 347 I CA -0.591 60.764 61.300 0.092 0.000 1.129 347 I CB 1.961 40.017 38.000 0.092 0.000 1.288 347 I HN 0.543 nan 8.210 nan 0.000 0.444 348 V N 2.383 122.308 119.914 0.018 0.000 3.102 348 V HA 0.977 5.101 4.120 0.007 0.000 0.312 348 V C -0.268 175.813 176.094 -0.022 0.000 1.135 348 V CA -0.434 61.841 62.300 -0.043 0.000 1.022 348 V CB 1.658 33.328 31.823 -0.255 0.000 1.056 348 V HN 0.797 nan 8.190 nan 0.000 0.436 349 S N -0.564 115.098 115.700 -0.063 0.000 2.929 349 S HA 0.363 4.837 4.470 0.007 0.000 0.311 349 S C 0.530 175.001 174.600 -0.216 0.000 1.213 349 S CA 0.154 58.207 58.200 -0.245 0.000 0.908 349 S CB 1.047 63.876 63.200 -0.617 0.000 1.287 349 S HN 1.085 nan 8.310 nan 0.000 0.594 350 D N 0.903 121.120 120.400 -0.305 0.000 2.309 350 D HA -0.055 4.589 4.640 0.007 0.000 0.212 350 D C 1.826 177.998 176.300 -0.212 0.000 0.968 350 D CA 1.204 55.049 54.000 -0.258 0.000 0.882 350 D CB -0.571 40.081 40.800 -0.247 0.000 0.918 350 D HN 0.644 nan 8.370 nan 0.000 0.503 351 A N 0.602 123.311 122.820 -0.185 0.000 1.978 351 A HA -0.212 4.112 4.320 0.007 0.000 0.220 351 A C 1.393 178.797 177.584 -0.301 0.000 1.170 351 A CA 1.434 53.349 52.037 -0.203 0.000 0.636 351 A CB -0.873 18.034 19.000 -0.156 0.000 0.810 351 A HN 0.374 nan 8.150 nan 0.000 0.448 352 H N -1.761 117.235 119.070 -0.123 0.000 2.542 352 H HA 0.240 4.800 4.556 0.006 0.000 0.283 352 H C -0.158 175.032 175.328 -0.231 0.000 1.059 352 H CA 0.055 56.050 56.048 -0.088 0.000 1.162 352 H CB -0.046 29.802 29.762 0.144 0.000 1.539 352 H HN 0.614 nan 8.280 nan 0.000 0.543 353 N N -0.296 118.258 118.700 -0.244 0.000 2.738 353 N HA -0.171 4.573 4.740 0.007 0.000 0.249 353 N C 0.454 175.811 175.510 -0.254 0.000 1.047 353 N CA 0.707 53.521 53.050 -0.394 0.000 0.707 353 N CB -0.845 37.096 38.487 -0.910 0.000 0.937 353 N HN 0.336 nan 8.380 nan 0.000 0.545 354 V N -4.544 115.269 119.914 -0.169 0.000 3.604 354 V HA 0.418 4.542 4.120 0.007 0.000 0.277 354 V C 0.953 176.858 176.094 -0.315 0.000 1.399 354 V CA 0.648 62.887 62.300 -0.100 0.000 1.034 354 V CB -0.141 31.714 31.823 0.054 0.000 0.824 354 V HN 0.565 nan 8.190 nan 0.000 0.439 355 C N -0.264 118.690 119.300 -0.576 0.000 3.323 355 C HA 0.881 5.345 4.460 0.007 0.000 0.324 355 C C 0.364 174.788 174.990 -0.944 0.000 1.428 355 C CA -0.091 58.135 59.018 -1.320 0.000 1.368 355 C CB 1.157 28.059 27.740 -1.396 0.000 1.731 355 C HN 0.673 nan 8.230 nan 0.000 0.455 356 S N 0.506 115.599 115.700 -1.011 0.000 2.592 356 S HA 0.326 4.800 4.470 0.007 0.000 0.271 356 S C -0.210 174.355 174.600 -0.059 0.000 1.326 356 S CA -0.351 57.694 58.200 -0.259 0.000 1.024 356 S CB 0.476 63.756 63.200 0.133 0.000 0.921 356 S HN 1.067 nan 8.310 nan 0.000 0.527 357 K N 0.416 120.804 120.400 -0.020 0.000 2.550 357 K HA 0.223 4.547 4.320 0.007 0.000 0.280 357 K C 1.428 178.036 176.600 0.014 0.000 0.987 357 K CA 1.249 57.517 56.287 -0.031 0.000 1.048 357 K CB -0.608 31.883 32.500 -0.015 0.000 0.879 357 K HN 1.198 nan 8.250 nan 0.000 0.491 358 G N 2.645 111.399 108.800 -0.076 0.000 2.241 358 G HA2 -0.254 3.710 3.960 0.007 0.000 0.244 358 G HA3 -0.254 3.710 3.960 0.007 0.000 0.244 358 G C -0.289 174.509 174.900 -0.169 0.000 0.998 358 G CA 0.430 45.466 45.100 -0.106 0.000 0.621 358 G HN 0.791 nan 8.290 nan 0.000 0.519 359 H N -1.089 117.985 119.070 0.007 0.000 2.525 359 H HA 0.756 5.316 4.556 0.007 0.000 0.340 359 H C -0.795 174.458 175.328 -0.124 0.000 1.168 359 H CA -0.337 55.774 56.048 0.105 0.000 1.247 359 H CB 1.094 30.994 29.762 0.230 0.000 1.568 359 H HN 0.234 nan 8.280 nan 0.000 0.536 360 Y N 0.192 120.566 120.300 0.123 0.000 2.492 360 Y HA 0.340 4.894 4.550 0.007 0.000 0.346 360 Y C -0.866 175.064 175.900 0.049 0.000 0.997 360 Y CA -0.849 57.266 58.100 0.024 0.000 1.025 360 Y CB 1.381 39.821 38.460 -0.033 0.000 1.263 360 Y HN 0.300 nan 8.280 nan 0.000 0.454 361 L N 3.199 124.510 121.223 0.146 0.000 2.275 361 L HA 0.820 5.164 4.340 0.007 0.000 0.288 361 L C -0.220 176.698 176.870 0.080 0.000 1.046 361 L CA -0.832 54.072 54.840 0.107 0.000 0.805 361 L CB 1.269 43.358 42.059 0.051 0.000 1.193 361 L HN 0.771 nan 8.230 nan 0.000 0.426 362 A N 5.173 128.034 122.820 0.069 0.000 2.363 362 A HA 0.739 5.063 4.320 0.007 0.000 0.296 362 A C -0.814 176.784 177.584 0.023 0.000 1.237 362 A CA -0.386 51.675 52.037 0.040 0.000 0.773 362 A CB 0.388 19.415 19.000 0.045 0.000 1.153 362 A HN 0.550 nan 8.150 nan 0.000 0.473 363 I N 3.354 123.909 120.570 -0.024 0.000 2.312 363 I HA 0.375 4.549 4.170 0.007 0.000 0.290 363 I C -0.261 175.826 176.117 -0.049 0.000 1.008 363 I CA 0.039 61.312 61.300 -0.045 0.000 1.226 363 I CB 1.244 39.186 38.000 -0.097 0.000 1.371 363 I HN 0.492 nan 8.210 nan 0.000 0.468 364 I N 5.919 126.470 120.570 -0.031 0.000 2.377 364 I HA 0.559 4.733 4.170 0.007 0.000 0.293 364 I C -0.183 175.907 176.117 -0.044 0.000 0.987 364 I CA -0.230 61.037 61.300 -0.056 0.000 1.185 364 I CB 1.491 39.413 38.000 -0.129 0.000 1.341 364 I HN 0.651 nan 8.210 nan 0.000 0.455 365 S N 3.106 118.800 115.700 -0.011 0.000 2.540 365 S HA 0.811 5.285 4.470 0.007 0.000 0.275 365 S C -0.682 173.973 174.600 0.092 0.000 1.123 365 S CA -0.698 57.514 58.200 0.020 0.000 0.907 365 S CB 2.396 65.592 63.200 -0.007 0.000 1.081 365 S HN 0.639 nan 8.310 nan 0.000 0.476 366 T N 1.327 115.919 114.554 0.063 0.000 2.802 366 T HA 0.460 4.814 4.350 0.007 0.000 0.311 366 T C -1.468 173.265 174.700 0.056 0.000 1.405 366 T CA -0.712 61.438 62.100 0.083 0.000 1.016 366 T CB 0.879 69.745 68.868 -0.003 0.000 1.352 366 T HN 0.663 nan 8.240 nan 0.000 0.498 367 I N 3.270 123.879 120.570 0.065 0.000 2.496 367 I HA 0.297 4.471 4.170 0.007 0.000 0.285 367 I C 0.716 176.845 176.117 0.019 0.000 1.080 367 I CA -0.295 61.029 61.300 0.040 0.000 1.404 367 I CB 0.598 38.627 38.000 0.049 0.000 1.403 367 I HN 0.619 nan 8.210 nan 0.000 0.539 368 I N 6.168 126.746 120.570 0.013 0.000 2.648 368 I HA -0.032 4.142 4.170 0.007 0.000 0.284 368 I C 1.281 177.399 176.117 0.002 0.000 1.153 368 I CA 0.607 61.912 61.300 0.007 0.000 1.426 368 I CB 0.592 38.602 38.000 0.016 0.000 1.381 368 I HN 0.689 nan 8.210 nan 0.000 0.571 369 E N 2.660 122.857 120.200 -0.005 0.000 2.536 369 E HA 0.060 4.414 4.350 0.007 0.000 0.220 369 E C 0.013 176.608 176.600 -0.008 0.000 0.876 369 E CA 0.107 56.503 56.400 -0.007 0.000 1.190 369 E CB 0.739 30.430 29.700 -0.014 0.000 1.191 369 E HN 0.824 nan 8.360 nan 0.000 0.557 370 T N -1.807 112.741 114.554 -0.010 0.000 2.838 370 T HA 0.189 4.543 4.350 0.007 0.000 0.292 370 T C 0.019 174.720 174.700 0.003 0.000 1.113 370 T CA -0.352 61.742 62.100 -0.010 0.000 1.008 370 T CB 1.311 70.163 68.868 -0.027 0.000 1.259 370 T HN -0.019 nan 8.240 nan 0.000 0.520 371 D N -0.773 119.631 120.400 0.007 0.000 2.328 371 D HA 0.130 4.774 4.640 0.007 0.000 0.226 371 D C 0.261 176.588 176.300 0.044 0.000 1.066 371 D CA -0.027 53.989 54.000 0.027 0.000 0.861 371 D CB -0.086 40.730 40.800 0.027 0.000 0.912 371 D HN 0.534 nan 8.370 nan 0.000 0.521 372 K N 0.439 120.840 120.400 0.001 0.000 2.762 372 K HA 0.216 4.540 4.320 0.007 0.000 0.180 372 K C -2.133 174.384 176.600 -0.137 0.000 1.067 372 K CA -1.698 54.550 56.287 -0.064 0.000 0.973 372 K CB 1.846 34.239 32.500 -0.178 0.000 1.290 372 K HN -0.115 nan 8.250 nan 0.000 0.604 373 P HA -0.244 nan 4.420 nan 0.000 0.215 373 P C 1.120 178.441 177.300 0.035 0.000 1.153 373 P CA 1.330 64.457 63.100 0.045 0.000 0.853 373 P CB 0.024 31.789 31.700 0.110 0.000 0.788 374 H N -0.804 118.300 119.070 0.056 0.000 2.422 374 H HA -0.056 4.504 4.556 0.007 0.000 0.298 374 H C 1.888 177.292 175.328 0.127 0.000 1.098 374 H CA 1.125 57.239 56.048 0.112 0.000 1.315 374 H CB -1.498 28.332 29.762 0.115 0.000 1.382 374 H HN 0.183 nan 8.280 nan 0.000 0.523 375 I N 1.370 121.689 120.570 -0.419 0.000 2.617 375 I HA -0.154 4.020 4.170 0.007 0.000 0.256 375 I C 2.302 178.339 176.117 -0.134 0.000 1.167 375 I CA 0.770 61.928 61.300 -0.238 0.000 1.469 375 I CB -0.150 37.659 38.000 -0.318 0.000 1.098 375 I HN 0.194 nan 8.210 nan 0.000 0.436 376 E N 0.524 120.640 120.200 -0.140 0.000 2.209 376 E HA -0.186 4.168 4.350 0.007 0.000 0.196 376 E C 1.959 178.448 176.600 -0.184 0.000 0.993 376 E CA 1.007 57.330 56.400 -0.128 0.000 0.819 376 E CB -0.043 29.597 29.700 -0.100 0.000 0.745 376 E HN 0.523 nan 8.360 nan 0.000 0.477 377 L N 0.661 121.741 121.223 -0.239 0.000 2.558 377 L HA -0.009 4.335 4.340 0.007 0.000 0.225 377 L C 2.093 178.571 176.870 -0.654 0.000 1.128 377 L CA 0.007 54.535 54.840 -0.520 0.000 0.868 377 L CB -0.086 41.530 42.059 -0.739 0.000 1.006 377 L HN 0.008 nan 8.230 nan 0.000 0.454 378 E N 1.076 121.146 120.200 -0.217 0.000 2.065 378 E HA -0.221 4.133 4.350 0.007 0.000 0.201 378 E C -0.335 176.245 176.600 -0.033 0.000 1.016 378 E CA 1.807 58.231 56.400 0.040 0.000 0.818 378 E CB -1.372 28.375 29.700 0.078 0.000 0.749 378 E HN 0.363 nan 8.360 nan 0.000 0.453 379 P HA -0.108 nan 4.420 nan 0.000 0.218 379 P C 1.059 178.285 177.300 -0.123 0.000 1.148 379 P CA 2.042 65.089 63.100 -0.089 0.000 0.822 379 P CB -0.087 31.504 31.700 -0.182 0.000 0.784 380 A N -1.370 121.292 122.820 -0.263 0.000 1.897 380 A HA -0.134 4.190 4.320 0.007 0.000 0.215 380 A C 1.858 179.378 177.584 -0.106 0.000 1.181 380 A CA 1.106 52.994 52.037 -0.248 0.000 0.620 380 A CB -1.652 17.129 19.000 -0.365 0.000 0.821 380 A HN 0.010 nan 8.150 nan 0.000 0.443 381 F N 0.707 120.644 119.950 -0.022 0.000 2.091 381 F HA -0.174 4.357 4.527 0.006 0.000 0.299 381 F C 2.172 177.978 175.800 0.010 0.000 1.103 381 F CA 1.657 59.653 58.000 -0.006 0.000 1.228 381 F CB -0.783 38.214 39.000 -0.005 0.000 0.984 381 F HN 0.157 nan 8.300 nan 0.000 0.477 382 K N 0.112 120.634 120.400 0.204 0.000 2.211 382 K HA -0.154 4.170 4.320 0.007 0.000 0.204 382 K C 1.973 178.635 176.600 0.104 0.000 1.047 382 K CA 1.015 57.382 56.287 0.133 0.000 0.935 382 K CB -0.436 32.130 32.500 0.110 0.000 0.728 382 K HN 0.302 nan 8.250 nan 0.000 0.452 383 L N 0.527 121.811 121.223 0.102 0.000 2.291 383 L HA -0.091 4.253 4.340 0.007 0.000 0.214 383 L C 1.750 178.650 176.870 0.050 0.000 1.120 383 L CA 0.652 55.538 54.840 0.075 0.000 0.799 383 L CB -0.125 41.984 42.059 0.084 0.000 0.925 383 L HN 0.187 nan 8.230 nan 0.000 0.446 384 L N -0.939 120.333 121.223 0.080 0.000 2.558 384 L HA 0.233 4.577 4.340 0.007 0.000 0.225 384 L C 1.367 178.327 176.870 0.149 0.000 1.128 384 L CA 0.223 55.107 54.840 0.074 0.000 0.868 384 L CB -0.699 41.414 42.059 0.090 0.000 1.006 384 L HN 0.368 nan 8.230 nan 0.000 0.454 385 G N 0.746 109.628 108.800 0.136 0.000 2.645 385 G HA2 -0.243 3.721 3.960 0.007 0.000 0.246 385 G HA3 -0.243 3.721 3.960 0.007 0.000 0.246 385 G C -2.487 172.521 174.900 0.179 0.000 1.322 385 G CA -0.901 44.284 45.100 0.142 0.000 0.898 385 G HN 0.112 nan 8.290 nan 0.000 0.573 386 P HA 0.406 nan 4.420 nan 0.000 0.264 386 P C -0.052 177.392 177.300 0.241 0.000 1.193 386 P CA 0.252 63.459 63.100 0.179 0.000 0.763 386 P CB 0.316 32.089 31.700 0.121 0.000 0.810 387 I N 2.919 123.556 120.570 0.111 0.000 2.404 387 I HA 0.166 4.340 4.170 0.007 0.000 0.293 387 I C 1.509 177.677 176.117 0.086 0.000 0.992 387 I CA -0.541 60.804 61.300 0.075 0.000 1.149 387 I CB 1.738 39.730 38.000 -0.012 0.000 1.315 387 I HN 0.335 nan 8.210 nan 0.000 0.446 388 E N 3.316 123.610 120.200 0.157 0.000 2.028 388 E HA -0.078 4.276 4.350 0.007 0.000 0.190 388 E C 0.115 176.802 176.600 0.144 0.000 0.984 388 E CA 1.306 57.844 56.400 0.230 0.000 0.800 388 E CB 0.254 30.236 29.700 0.469 0.000 0.758 388 E HN 0.552 nan 8.360 nan 0.000 0.448 389 E N -0.255 119.972 120.200 0.046 0.000 2.343 389 E HA 0.289 4.643 4.350 0.007 0.000 0.278 389 E C -1.675 174.721 176.600 -0.340 0.000 0.910 389 E CA -0.404 55.877 56.400 -0.200 0.000 0.757 389 E CB 1.677 31.217 29.700 -0.267 0.000 1.218 389 E HN -0.223 nan 8.360 nan 0.000 0.435 390 K N 2.257 122.336 120.400 -0.534 0.000 2.221 390 K HA 0.556 4.880 4.320 0.007 0.000 0.258 390 K C -1.175 174.949 176.600 -0.793 0.000 0.944 390 K CA -0.502 55.508 56.287 -0.461 0.000 0.823 390 K CB 1.193 33.491 32.500 -0.335 0.000 1.113 390 K HN 0.301 nan 8.250 nan 0.000 0.431 391 F N 3.224 122.957 119.950 -0.362 0.000 2.430 391 F HA 0.426 4.957 4.527 0.007 0.000 0.362 391 F C -0.250 175.081 175.800 -0.780 0.000 1.103 391 F CA -0.691 56.932 58.000 -0.629 0.000 1.045 391 F CB 0.952 39.471 39.000 -0.802 0.000 1.276 391 F HN 0.146 nan 8.300 nan 0.000 0.444 392 M N 2.533 121.909 119.600 -0.375 0.000 2.364 392 M HA 0.776 5.260 4.480 0.007 0.000 0.334 392 M C 0.143 176.494 176.300 0.085 0.000 1.107 392 M CA -0.559 54.656 55.300 -0.142 0.000 0.988 392 M CB 2.335 34.927 32.600 -0.013 0.000 1.673 392 M HN 0.711 nan 8.290 nan 0.000 0.441 393 G N 2.385 111.280 108.800 0.158 0.000 2.690 393 G HA2 0.834 4.798 3.960 0.007 0.000 0.291 393 G HA3 0.834 4.798 3.960 0.007 0.000 0.291 393 G C -1.708 173.299 174.900 0.178 0.000 1.403 393 G CA -0.606 44.676 45.100 0.302 0.000 0.864 393 G HN 0.669 nan 8.290 nan 0.000 0.480 394 I N 0.567 121.232 120.570 0.157 0.000 2.533 394 I HA 0.631 4.805 4.170 0.007 0.000 0.290 394 I C -0.008 176.176 176.117 0.112 0.000 1.056 394 I CA -0.897 60.471 61.300 0.114 0.000 1.057 394 I CB 2.220 40.276 38.000 0.093 0.000 1.240 394 I HN 0.669 nan 8.210 nan 0.000 0.423 395 A N 4.970 127.851 122.820 0.101 0.000 2.371 395 A HA 0.605 4.929 4.320 0.007 0.000 0.311 395 A C -0.825 176.800 177.584 0.068 0.000 1.068 395 A CA -0.563 51.541 52.037 0.111 0.000 0.744 395 A CB 1.626 20.707 19.000 0.135 0.000 1.239 395 A HN 0.751 nan 8.150 nan 0.000 0.435 396 E N 1.774 122.015 120.200 0.068 0.000 2.283 396 E HA 0.506 4.860 4.350 0.007 0.000 0.278 396 E C -1.082 175.405 176.600 -0.187 0.000 1.027 396 E CA -0.398 55.937 56.400 -0.108 0.000 0.843 396 E CB 0.674 30.260 29.700 -0.190 0.000 1.062 396 E HN 0.610 nan 8.360 nan 0.000 0.401 397 L N 5.128 126.178 121.223 -0.287 0.000 2.276 397 L HA 0.389 4.733 4.340 0.007 0.000 0.286 397 L C -0.635 176.000 176.870 -0.393 0.000 1.061 397 L CA -0.477 54.250 54.840 -0.189 0.000 0.807 397 L CB 0.337 42.345 42.059 -0.086 0.000 1.177 397 L HN 0.518 nan 8.230 nan 0.000 0.429 398 F N 1.266 121.217 119.950 0.002 0.000 2.556 398 F HA 0.512 5.044 4.527 0.007 0.000 0.327 398 F C 0.329 176.126 175.800 -0.005 0.000 1.059 398 F CA -0.648 57.355 58.000 0.004 0.000 0.953 398 F CB 1.901 40.907 39.000 0.010 0.000 1.227 398 F HN 0.476 nan 8.300 nan 0.000 0.478 399 E N 1.129 121.444 120.200 0.191 0.000 2.416 399 E HA 0.554 4.908 4.350 0.007 0.000 0.273 399 E C -3.147 173.515 176.600 0.104 0.000 0.935 399 E CA -2.584 53.881 56.400 0.108 0.000 0.784 399 E CB 2.237 31.974 29.700 0.062 0.000 1.301 399 E HN 0.098 nan 8.360 nan 0.000 0.454 400 P HA 0.097 nan 4.420 nan 0.000 0.271 400 P C -0.217 177.103 177.300 0.034 0.000 1.218 400 P CA -0.265 62.858 63.100 0.039 0.000 0.780 400 P CB 1.102 32.806 31.700 0.008 0.000 0.901 401 R N 0.434 120.949 120.500 0.024 0.000 2.115 401 R HA 0.038 4.382 4.340 0.007 0.000 0.226 401 R C 0.809 177.109 176.300 -0.001 0.000 1.100 401 R CA 1.076 57.187 56.100 0.018 0.000 0.980 401 R CB 0.178 30.489 30.300 0.018 0.000 0.875 401 R HN 0.607 nan 8.270 nan 0.000 0.445 402 E N -0.119 120.067 120.200 -0.023 0.000 2.410 402 E HA 0.028 4.382 4.350 0.007 0.000 0.269 402 E C -0.614 175.959 176.600 -0.045 0.000 0.937 402 E CA -0.357 56.021 56.400 -0.036 0.000 0.793 402 E CB 1.353 31.017 29.700 -0.061 0.000 1.314 402 E HN 0.029 nan 8.360 nan 0.000 0.447 403 D N -0.546 119.836 120.400 -0.030 0.000 2.349 403 D HA 0.068 4.711 4.640 0.007 0.000 0.224 403 D C 1.168 177.438 176.300 -0.049 0.000 1.029 403 D CA 0.829 54.832 54.000 0.006 0.000 0.879 403 D CB 0.259 41.096 40.800 0.061 0.000 0.906 403 D HN 0.766 nan 8.370 nan 0.000 0.528 404 G N 0.311 108.974 108.800 -0.229 0.000 2.254 404 G HA2 -0.375 3.589 3.960 0.007 0.000 0.225 404 G HA3 -0.375 3.589 3.960 0.007 0.000 0.225 404 G C 1.305 175.881 174.900 -0.540 0.000 1.003 404 G CA 0.780 45.494 45.100 -0.643 0.000 0.622 404 G HN 0.658 nan 8.290 nan 0.000 0.507 405 S N 0.407 116.003 115.700 -0.173 0.000 2.419 405 S HA -0.029 4.445 4.470 0.007 0.000 0.235 405 S C 2.027 176.585 174.600 -0.070 0.000 1.019 405 S CA 1.739 59.910 58.200 -0.049 0.000 0.982 405 S CB -0.134 63.074 63.200 0.014 0.000 0.789 405 S HN 0.479 nan 8.310 nan 0.000 0.490 406 K N 1.474 121.814 120.400 -0.101 0.000 2.211 406 K HA 0.050 4.374 4.320 0.007 0.000 0.201 406 K C 0.912 177.468 176.600 -0.074 0.000 1.052 406 K CA 1.369 57.613 56.287 -0.071 0.000 0.973 406 K CB -0.209 32.252 32.500 -0.065 0.000 0.766 406 K HN 0.756 nan 8.250 nan 0.000 0.466 407 D N -1.615 118.708 120.400 -0.129 0.000 2.520 407 D HA 0.017 4.661 4.640 0.007 0.000 0.223 407 D C -0.114 176.127 176.300 -0.099 0.000 1.186 407 D CA -0.248 53.702 54.000 -0.084 0.000 0.821 407 D CB -0.108 40.636 40.800 -0.092 0.000 1.072 407 D HN -0.145 nan 8.370 nan 0.000 0.518 408 N N 0.302 118.847 118.700 -0.258 0.000 2.741 408 N HA -0.167 4.577 4.740 0.007 0.000 0.250 408 N C -0.774 174.446 175.510 -0.483 0.000 1.115 408 N CA 0.597 53.463 53.050 -0.306 0.000 0.724 408 N CB -1.512 37.018 38.487 0.072 0.000 1.090 408 N HN 0.504 nan 8.380 nan 0.000 0.558 409 I N 1.233 121.393 120.570 -0.683 0.000 2.371 409 I HA 0.169 4.343 4.170 0.007 0.000 0.282 409 I C -0.368 175.327 176.117 -0.705 0.000 1.031 409 I CA -0.619 60.271 61.300 -0.683 0.000 1.180 409 I CB 0.274 37.844 38.000 -0.717 0.000 1.336 409 I HN -0.077 nan 8.210 nan 0.000 0.467 410 Y N 6.735 126.851 120.300 -0.306 0.000 2.434 410 Y HA 0.506 5.060 4.550 0.006 0.000 0.341 410 Y C -0.031 175.759 175.900 -0.183 0.000 0.965 410 Y CA -0.547 57.429 58.100 -0.206 0.000 1.205 410 Y CB 0.809 39.163 38.460 -0.177 0.000 1.121 410 Y HN 0.382 nan 8.280 nan 0.000 0.507 411 L N 3.101 124.303 121.223 -0.035 0.000 2.344 411 L HA 0.605 4.949 4.340 0.007 0.000 0.272 411 L C 0.312 177.190 176.870 0.014 0.000 1.035 411 L CA -0.722 54.106 54.840 -0.019 0.000 0.807 411 L CB 1.725 43.768 42.059 -0.027 0.000 1.237 411 L HN 0.606 nan 8.230 nan 0.000 0.442 412 S N 1.030 116.735 115.700 0.009 0.000 2.713 412 S HA 0.654 5.128 4.470 0.007 0.000 0.283 412 S C -0.239 174.349 174.600 -0.020 0.000 1.161 412 S CA -1.021 57.173 58.200 -0.009 0.000 0.999 412 S CB 1.396 64.576 63.200 -0.034 0.000 1.039 412 S HN 0.509 nan 8.310 nan 0.000 0.548 413 R N 0.505 120.974 120.500 -0.051 0.000 2.532 413 R HA 0.523 4.867 4.340 0.007 0.000 0.272 413 R C -0.060 176.135 176.300 -0.174 0.000 1.032 413 R CA -0.558 55.511 56.100 -0.051 0.000 1.089 413 R CB 0.864 31.149 30.300 -0.025 0.000 1.098 413 R HN 0.674 nan 8.270 nan 0.000 0.526 414 S N 1.111 116.760 115.700 -0.086 0.000 2.573 414 S HA 0.044 4.518 4.470 0.007 0.000 0.277 414 S C -0.502 173.985 174.600 -0.189 0.000 1.346 414 S CA -0.249 57.872 58.200 -0.131 0.000 1.034 414 S CB 0.122 63.371 63.200 0.081 0.000 0.879 414 S HN 0.253 nan 8.310 nan 0.000 0.528 415 Y N 2.178 122.531 120.300 0.089 0.000 2.465 415 Y HA 0.176 4.730 4.550 0.006 0.000 0.331 415 Y C 1.022 176.930 175.900 0.013 0.000 1.102 415 Y CA -0.930 57.204 58.100 0.055 0.000 1.358 415 Y CB -0.003 38.497 38.460 0.066 0.000 1.213 415 Y HN 0.648 nan 8.280 nan 0.000 0.525 416 D N 1.222 121.686 120.400 0.107 0.000 2.478 416 D HA 0.326 4.970 4.640 0.007 0.000 0.274 416 D C 0.963 177.228 176.300 -0.059 0.000 1.234 416 D CA -0.260 53.748 54.000 0.012 0.000 1.069 416 D CB 0.424 41.214 40.800 -0.017 0.000 1.113 416 D HN 0.442 nan 8.370 nan 0.000 0.571 417 A N -0.695 122.064 122.820 -0.102 0.000 2.119 417 A HA 0.065 4.389 4.320 0.007 0.000 0.217 417 A C 1.357 178.649 177.584 -0.487 0.000 1.153 417 A CA 0.508 52.456 52.037 -0.149 0.000 0.692 417 A CB -0.715 18.289 19.000 0.007 0.000 0.799 417 A HN 0.472 nan 8.150 nan 0.000 0.458 418 S N 0.665 115.932 115.700 -0.722 0.000 2.552 418 S HA 0.146 4.620 4.470 0.007 0.000 0.289 418 S C 1.327 175.389 174.600 -0.897 0.000 1.304 418 S CA 0.312 57.740 58.200 -1.286 0.000 1.063 418 S CB 0.359 62.988 63.200 -0.950 0.000 0.848 418 S HN 0.685 nan 8.310 nan 0.000 0.499 419 S N 2.921 118.113 115.700 -0.847 0.000 2.671 419 S HA 0.179 4.653 4.470 0.007 0.000 0.220 419 S C 0.126 174.425 174.600 -0.501 0.000 0.951 419 S CA -0.101 57.778 58.200 -0.536 0.000 0.932 419 S CB -0.619 62.395 63.200 -0.310 0.000 0.777 419 S HN 0.953 nan 8.310 nan 0.000 0.508 420 H N -3.213 115.623 119.070 -0.389 0.000 2.946 420 H HA 0.632 5.192 4.556 0.006 0.000 0.365 420 H C -0.689 174.544 175.328 -0.159 0.000 1.197 420 H CA -1.395 54.504 56.048 -0.248 0.000 1.131 420 H CB -0.091 29.651 29.762 -0.034 0.000 1.849 420 H HN -0.078 nan 8.280 nan 0.000 0.555 421 F N 0.357 120.440 119.950 0.220 0.000 2.731 421 F HA 0.131 4.662 4.527 0.007 0.000 0.304 421 F C 2.037 177.933 175.800 0.159 0.000 1.133 421 F CA 0.351 58.438 58.000 0.144 0.000 1.380 421 F CB -0.281 38.813 39.000 0.157 0.000 1.079 421 F HN 0.805 nan 8.300 nan 0.000 0.550 422 E N 0.399 120.839 120.200 0.400 0.000 2.023 422 E HA -0.235 4.119 4.350 0.007 0.000 0.196 422 E C 2.316 179.027 176.600 0.184 0.000 1.003 422 E CA 2.035 58.606 56.400 0.286 0.000 0.809 422 E CB 0.051 29.949 29.700 0.330 0.000 0.755 422 E HN 0.393 nan 8.360 nan 0.000 0.449 423 S N 0.453 116.234 115.700 0.135 0.000 2.402 423 S HA -0.150 4.324 4.470 0.007 0.000 0.229 423 S C 2.068 176.749 174.600 0.135 0.000 1.021 423 S CA 0.971 59.237 58.200 0.109 0.000 0.974 423 S CB -0.183 63.055 63.200 0.063 0.000 0.800 423 S HN 0.255 nan 8.310 nan 0.000 0.484 424 M N 2.410 122.132 119.600 0.204 0.000 2.117 424 M HA -0.096 4.388 4.480 0.007 0.000 0.262 424 M C 1.852 178.253 176.300 0.168 0.000 1.065 424 M CA 1.893 57.344 55.300 0.252 0.000 1.114 424 M CB -1.703 31.161 32.600 0.440 0.000 1.361 424 M HN 0.428 nan 8.290 nan 0.000 0.408 425 T N 0.803 115.450 114.554 0.155 0.000 2.746 425 T HA -0.136 4.218 4.350 0.007 0.000 0.267 425 T C 1.324 176.067 174.700 0.072 0.000 1.039 425 T CA 1.616 63.771 62.100 0.091 0.000 1.142 425 T CB -0.461 68.463 68.868 0.092 0.000 0.866 425 T HN 0.364 nan 8.240 nan 0.000 0.444 426 D N 1.004 121.454 120.400 0.083 0.000 2.123 426 D HA -0.110 4.534 4.640 0.007 0.000 0.196 426 D C 1.986 178.324 176.300 0.064 0.000 0.992 426 D CA 1.062 55.102 54.000 0.067 0.000 0.833 426 D CB -0.470 40.375 40.800 0.074 0.000 0.954 426 D HN 0.297 nan 8.370 nan 0.000 0.455 427 D N 0.003 120.447 120.400 0.073 0.000 2.097 427 D HA -0.111 4.533 4.640 0.007 0.000 0.195 427 D C 2.159 178.499 176.300 0.066 0.000 0.989 427 D CA 0.536 54.575 54.000 0.065 0.000 0.827 427 D CB -0.108 40.727 40.800 0.058 0.000 0.966 427 D HN -0.050 nan 8.370 nan 0.000 0.456 428 V N 0.631 120.584 119.914 0.065 0.000 2.252 428 V HA -0.299 3.825 4.120 0.007 0.000 0.249 428 V C 2.476 178.615 176.094 0.076 0.000 1.056 428 V CA 2.096 64.429 62.300 0.056 0.000 1.022 428 V CB -0.449 31.392 31.823 0.030 0.000 0.641 428 V HN 0.231 nan 8.190 nan 0.000 0.445 429 K N -0.467 119.967 120.400 0.058 0.000 2.063 429 K HA -0.241 4.083 4.320 0.007 0.000 0.208 429 K C 1.971 178.654 176.600 0.138 0.000 1.048 429 K CA 1.905 58.234 56.287 0.069 0.000 0.928 429 K CB -0.311 32.206 32.500 0.028 0.000 0.713 429 K HN 0.529 nan 8.250 nan 0.000 0.442 430 D N 0.709 121.173 120.400 0.106 0.000 2.084 430 D HA -0.101 4.543 4.640 0.007 0.000 0.196 430 D C 1.695 178.092 176.300 0.162 0.000 0.985 430 D CA 1.081 55.155 54.000 0.123 0.000 0.826 430 D CB 0.029 40.877 40.800 0.081 0.000 0.978 430 D HN 0.085 nan 8.370 nan 0.000 0.456 431 I N -0.342 120.295 120.570 0.113 0.000 2.208 431 I HA -0.253 3.921 4.170 0.007 0.000 0.245 431 I C 2.106 178.219 176.117 -0.005 0.000 1.097 431 I CA 1.007 62.344 61.300 0.062 0.000 1.363 431 I CB -0.455 37.568 38.000 0.037 0.000 1.051 431 I HN 0.115 nan 8.210 nan 0.000 0.413 432 Y N 0.840 121.105 120.300 -0.058 0.000 2.181 432 Y HA -0.332 4.222 4.550 0.006 0.000 0.288 432 Y C 2.371 178.186 175.900 -0.142 0.000 1.146 432 Y CA 1.626 59.656 58.100 -0.116 0.000 1.164 432 Y CB -0.351 38.070 38.460 -0.066 0.000 0.982 432 Y HN 0.123 nan 8.280 nan 0.000 0.515 433 F N 0.695 120.638 119.950 -0.011 0.000 2.134 433 F HA -0.154 4.377 4.527 0.007 0.000 0.299 433 F C 2.324 178.019 175.800 -0.175 0.000 1.097 433 F CA 1.792 59.742 58.000 -0.083 0.000 1.264 433 F CB -0.375 38.635 39.000 0.017 0.000 1.001 433 F HN -0.128 nan 8.300 nan 0.000 0.479 434 R N -0.350 120.127 120.500 -0.039 0.000 2.081 434 R HA -0.132 4.212 4.340 0.007 0.000 0.235 434 R C 2.154 178.188 176.300 -0.443 0.000 1.131 434 R CA 1.667 57.711 56.100 -0.092 0.000 0.960 434 R CB -0.764 29.630 30.300 0.156 0.000 0.856 434 R HN 0.240 nan 8.270 nan 0.000 0.436 435 V N 0.155 119.604 119.914 -0.776 0.000 2.379 435 V HA -0.204 3.920 4.120 0.007 0.000 0.245 435 V C 2.318 177.981 176.094 -0.717 0.000 1.044 435 V CA 2.262 63.911 62.300 -1.085 0.000 1.036 435 V CB -0.400 30.868 31.823 -0.925 0.000 0.664 435 V HN 0.593 nan 8.190 nan 0.000 0.453 436 T N -3.622 110.470 114.554 -0.769 0.000 3.037 436 T HA 0.319 4.673 4.350 0.007 0.000 0.252 436 T C 1.598 175.933 174.700 -0.608 0.000 1.073 436 T CA 1.079 62.731 62.100 -0.747 0.000 1.091 436 T CB 0.826 68.974 68.868 -1.201 0.000 0.935 436 T HN 0.941 nan 8.240 nan 0.000 0.488 437 G N 1.900 110.285 108.800 -0.691 0.000 2.176 437 G HA2 -0.187 3.777 3.960 0.007 0.000 0.253 437 G HA3 -0.187 3.777 3.960 0.007 0.000 0.253 437 G C -0.030 174.493 174.900 -0.628 0.000 0.979 437 G CA 0.420 45.136 45.100 -0.640 0.000 0.641 437 G HN 1.190 nan 8.290 nan 0.000 0.530 438 H N -1.317 117.485 119.070 -0.447 0.000 2.895 438 H HA 0.777 5.337 4.556 0.006 0.000 0.373 438 H C -2.811 172.700 175.328 0.304 0.000 1.174 438 H CA -2.066 53.946 56.048 -0.060 0.000 1.144 438 H CB 1.418 31.195 29.762 0.025 0.000 1.793 438 H HN 0.131 nan 8.280 nan 0.000 0.551 439 P HA -0.008 nan 4.420 nan 0.000 0.270 439 P C -0.244 177.320 177.300 0.440 0.000 1.223 439 P CA -0.587 62.831 63.100 0.531 0.000 0.785 439 P CB 1.053 32.934 31.700 0.301 0.000 0.923 440 L N 3.170 124.509 121.223 0.194 0.000 2.477 440 L HA 0.140 4.484 4.340 0.007 0.000 0.272 440 L C -0.636 176.166 176.870 -0.113 0.000 1.157 440 L CA 0.171 54.886 54.840 -0.209 0.000 0.889 440 L CB -0.103 41.630 42.059 -0.543 0.000 1.158 440 L HN 0.050 nan 8.230 nan 0.000 0.473 441 V N 6.877 126.731 119.914 -0.100 0.000 2.495 441 V HA 0.420 4.544 4.120 0.007 0.000 0.298 441 V C -0.021 175.929 176.094 -0.240 0.000 1.031 441 V CA -0.688 61.553 62.300 -0.098 0.000 0.871 441 V CB 1.812 33.631 31.823 -0.007 0.000 0.988 441 V HN 0.590 nan 8.190 nan 0.000 0.432 442 L N 5.754 126.834 121.223 -0.239 0.000 2.282 442 L HA 0.573 4.917 4.340 0.007 0.000 0.288 442 L C 0.274 177.103 176.870 -0.069 0.000 1.033 442 L CA -0.660 53.974 54.840 -0.343 0.000 0.807 442 L CB 1.111 43.023 42.059 -0.245 0.000 1.209 442 L HN 0.703 nan 8.230 nan 0.000 0.423 443 K N 0.000 120.479 120.400 0.131 0.000 2.780 443 K HA 0.000 4.324 4.320 0.007 0.000 0.191 443 K CA 0.000 56.407 56.287 0.199 0.000 0.838 443 K CB 0.000 32.595 32.500 0.159 0.000 1.064 443 K HN 0.000 nan 8.250 nan 0.000 0.543