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 3mw9_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADREDDPNFF KMVEGFFDRG ASIVEDKLVE DLKTRETEEQ KRNRVRSILR DATA SEQUENCE IIKPCNHVLS LSFPIRRDDG SWEVIEGYRA QHSQHRTPCK GGIRYSTDVS DATA SEQUENCE VDEVKALASL MTYKCAVVDV PFGGAKAGVK INPKNYTDNE LEKITRRFTM DATA SEQUENCE ELAKKGFIGP GVDVPAPDMS TGEREMSWIA DTYASTIGHY DINAHACVTG DATA SEQUENCE KPISQGGIHG RISATGRGVF HGIENFINEA SYMSILGMTP GFGDKTFVVQ DATA SEQUENCE GFGNVGLHSM RYLHRFGAKC ITVGESDGSI WNPDGIDPKE LEDFKLQHGT DATA SEQUENCE ILGFPKAKIY EGSILEVDCD ILIPAASEKQ LTKSNAPRVK AKIIAEGANG DATA SEQUENCE PTTPEADKIF LERNIMVIPD LYLNAGGVTV SYFEWLNNLN HVSYGRLTFK DATA SEQUENCE YERDSNYHLL MSVQESLERK FGKHGGTIPI VPTAEFQDRI SGASEKDIVH DATA SEQUENCE SGLAYTMERS ARQIMRTAMK YNLGLDLRTA AYVNAIEKVF RVYNEAGVTF DATA SEQUENCE T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N 0.853 121.247 120.400 -0.010 0.000 3.213 2 D HA 0.606 5.248 4.640 0.003 0.000 0.229 2 D C 1.599 177.895 176.300 -0.006 0.000 1.179 2 D CA 1.267 55.263 54.000 -0.008 0.000 1.218 2 D CB 0.578 41.371 40.800 -0.012 0.000 0.950 2 D HN 0.545 nan 8.370 nan 0.000 0.232 3 R N -1.676 118.818 120.500 -0.009 0.000 3.602 3 R HA 0.129 4.471 4.340 0.003 0.000 0.030 3 R C 1.369 177.663 176.300 -0.011 0.000 0.816 3 R CA -0.388 55.708 56.100 -0.007 0.000 2.885 3 R CB -0.095 30.202 30.300 -0.005 0.000 1.029 3 R HN 0.024 nan 8.270 nan 0.000 0.515 4 E N 1.445 121.637 120.200 -0.013 0.000 2.409 4 E HA -0.044 4.308 4.350 0.003 0.000 0.198 4 E C -0.587 176.001 176.600 -0.020 0.000 1.024 4 E CA 1.171 57.561 56.400 -0.016 0.000 0.861 4 E CB 0.098 29.788 29.700 -0.018 0.000 0.788 4 E HN 0.282 nan 8.360 nan 0.000 0.521 5 D N 0.108 120.495 120.400 -0.021 0.000 2.826 5 D HA 0.052 4.694 4.640 0.003 0.000 0.239 5 D C -1.676 174.610 176.300 -0.025 0.000 1.329 5 D CA -0.238 53.746 54.000 -0.026 0.000 0.854 5 D CB 0.083 40.864 40.800 -0.032 0.000 1.494 5 D HN -0.213 nan 8.370 nan 0.000 0.540 6 D N 2.588 122.975 120.400 -0.022 0.000 2.613 6 D HA 0.280 4.922 4.640 0.003 0.000 0.312 6 D C -2.226 174.065 176.300 -0.016 0.000 1.202 6 D CA -1.265 52.721 54.000 -0.022 0.000 0.825 6 D CB 0.992 41.783 40.800 -0.015 0.000 1.113 6 D HN 0.143 nan 8.370 nan 0.000 0.502 7 P HA 0.104 nan 4.420 nan 0.000 0.272 7 P C 0.062 177.376 177.300 0.023 0.000 1.223 7 P CA -0.476 62.617 63.100 -0.013 0.000 0.784 7 P CB 0.711 32.388 31.700 -0.039 0.000 0.923 8 N N 1.989 120.713 118.700 0.040 0.000 2.414 8 N HA -0.079 4.663 4.740 0.003 0.000 0.268 8 N C 0.893 176.508 175.510 0.175 0.000 1.286 8 N CA 0.010 53.118 53.050 0.096 0.000 0.896 8 N CB 0.044 38.579 38.487 0.081 0.000 1.093 8 N HN 0.440 nan 8.380 nan 0.000 0.480 9 F N 4.239 124.209 119.950 0.033 0.000 2.120 9 F HA -0.284 4.245 4.527 0.004 0.000 0.300 9 F C 1.705 177.544 175.800 0.066 0.000 1.095 9 F CA 0.900 58.926 58.000 0.042 0.000 1.249 9 F CB -0.071 38.970 39.000 0.068 0.000 0.995 9 F HN 0.606 nan 8.300 nan 0.000 0.480 10 F N 1.382 121.342 119.950 0.017 0.000 2.134 10 F HA -0.210 4.319 4.527 0.003 0.000 0.299 10 F C 2.222 177.989 175.800 -0.054 0.000 1.097 10 F CA 1.735 59.676 58.000 -0.099 0.000 1.264 10 F CB -0.296 38.655 39.000 -0.083 0.000 1.001 10 F HN -0.212 nan 8.300 nan 0.000 0.479 11 K N -0.076 120.240 120.400 -0.140 0.000 2.148 11 K HA -0.189 4.133 4.320 0.003 0.000 0.204 11 K C 2.132 178.562 176.600 -0.284 0.000 1.050 11 K CA 1.531 57.668 56.287 -0.251 0.000 0.942 11 K CB -0.283 32.167 32.500 -0.083 0.000 0.724 11 K HN 0.394 nan 8.250 nan 0.000 0.446 12 M N 0.945 120.421 119.600 -0.207 0.000 2.108 12 M HA -0.204 4.278 4.480 0.003 0.000 0.261 12 M C 1.814 177.749 176.300 -0.608 0.000 1.066 12 M CA 1.660 56.747 55.300 -0.354 0.000 1.107 12 M CB 0.014 32.527 32.600 -0.146 0.000 1.356 12 M HN -0.057 nan 8.290 nan 0.000 0.406 13 V N 0.606 120.328 119.914 -0.320 0.000 2.358 13 V HA -0.230 3.892 4.120 0.003 0.000 0.246 13 V C 2.107 178.091 176.094 -0.183 0.000 1.047 13 V CA 2.006 64.225 62.300 -0.135 0.000 1.035 13 V CB -0.953 30.872 31.823 0.003 0.000 0.658 13 V HN 0.513 nan 8.190 nan 0.000 0.452 14 E N 0.571 120.549 120.200 -0.372 0.000 2.118 14 E HA -0.207 4.145 4.350 0.003 0.000 0.195 14 E C 2.320 178.821 176.600 -0.165 0.000 0.992 14 E CA 1.404 57.622 56.400 -0.303 0.000 0.804 14 E CB -0.464 28.971 29.700 -0.442 0.000 0.741 14 E HN 0.667 nan 8.360 nan 0.000 0.458 15 G N 0.603 109.240 108.800 -0.272 0.000 2.418 15 G HA2 -0.236 3.726 3.960 0.003 0.000 0.217 15 G HA3 -0.236 3.726 3.960 0.003 0.000 0.217 15 G C 1.373 176.154 174.900 -0.199 0.000 1.158 15 G CA 0.424 45.375 45.100 -0.248 0.000 0.771 15 G HN 0.199 nan 8.290 nan 0.000 0.545 16 F N -0.449 119.340 119.950 -0.268 0.000 2.134 16 F HA -0.015 4.514 4.527 0.003 0.000 0.299 16 F C 2.332 177.709 175.800 -0.705 0.000 1.097 16 F CA 0.758 58.417 58.000 -0.568 0.000 1.264 16 F CB -0.280 38.224 39.000 -0.826 0.000 1.001 16 F HN 0.161 nan 8.300 nan 0.000 0.479 17 F N 1.612 121.305 119.950 -0.428 0.000 2.095 17 F HA -0.262 4.267 4.527 0.003 0.000 0.298 17 F C 2.174 177.861 175.800 -0.187 0.000 1.104 17 F CA 1.791 59.625 58.000 -0.277 0.000 1.232 17 F CB -0.451 38.446 39.000 -0.171 0.000 0.987 17 F HN -0.113 nan 8.300 nan 0.000 0.475 18 D N 0.087 120.528 120.400 0.068 0.000 2.123 18 D HA -0.227 4.415 4.640 0.003 0.000 0.196 18 D C 2.208 178.438 176.300 -0.118 0.000 0.992 18 D CA 1.442 55.439 54.000 -0.005 0.000 0.833 18 D CB -0.519 40.286 40.800 0.008 0.000 0.954 18 D HN 0.215 nan 8.370 nan 0.000 0.455 19 R N 1.005 121.429 120.500 -0.128 0.000 2.094 19 R HA -0.112 4.230 4.340 0.003 0.000 0.239 19 R C 2.266 178.451 176.300 -0.191 0.000 1.137 19 R CA 2.245 58.266 56.100 -0.133 0.000 0.943 19 R CB -1.095 29.145 30.300 -0.100 0.000 0.850 19 R HN 0.191 nan 8.270 nan 0.000 0.433 20 G N -0.513 108.132 108.800 -0.258 0.000 2.402 20 G HA2 -0.199 3.763 3.960 0.003 0.000 0.216 20 G HA3 -0.199 3.763 3.960 0.003 0.000 0.216 20 G C 1.619 176.310 174.900 -0.348 0.000 1.162 20 G CA 0.822 45.749 45.100 -0.287 0.000 0.777 20 G HN 0.538 nan 8.290 nan 0.000 0.539 21 A N 1.472 124.041 122.820 -0.419 0.000 1.892 21 A HA -0.134 4.188 4.320 0.003 0.000 0.218 21 A C 2.773 180.222 177.584 -0.226 0.000 1.188 21 A CA 2.976 54.798 52.037 -0.358 0.000 0.631 21 A CB -0.883 17.939 19.000 -0.297 0.000 0.822 21 A HN 0.806 nan 8.150 nan 0.000 0.447 22 S N -0.145 115.448 115.700 -0.178 0.000 2.383 22 S HA -0.083 4.389 4.470 0.003 0.000 0.227 22 S C 1.825 176.335 174.600 -0.151 0.000 1.026 22 S CA 1.229 59.351 58.200 -0.131 0.000 0.981 22 S CB -0.570 62.574 63.200 -0.095 0.000 0.818 22 S HN 0.407 nan 8.310 nan 0.000 0.472 23 I N 2.552 122.997 120.570 -0.209 0.000 2.286 23 I HA -0.089 4.083 4.170 0.003 0.000 0.248 23 I C 2.453 178.370 176.117 -0.334 0.000 1.115 23 I CA 1.444 62.574 61.300 -0.284 0.000 1.392 23 I CB -1.219 36.524 38.000 -0.429 0.000 1.065 23 I HN 0.428 nan 8.210 nan 0.000 0.418 24 V N -2.205 117.518 119.914 -0.318 0.000 3.660 24 V HA 0.093 4.215 4.120 0.003 0.000 0.276 24 V C 2.120 178.106 176.094 -0.180 0.000 1.317 24 V CA 0.515 62.667 62.300 -0.246 0.000 1.097 24 V CB -0.382 31.287 31.823 -0.256 0.000 0.863 24 V HN 0.314 nan 8.190 nan 0.000 0.438 25 E N 1.467 121.561 120.200 -0.176 0.000 2.136 25 E HA -0.350 4.002 4.350 0.003 0.000 0.202 25 E C 1.695 178.223 176.600 -0.120 0.000 1.019 25 E CA 2.358 58.664 56.400 -0.157 0.000 0.819 25 E CB -0.116 29.517 29.700 -0.112 0.000 0.739 25 E HN 0.655 nan 8.360 nan 0.000 0.458 26 D N 0.093 120.450 120.400 -0.072 0.000 2.097 26 D HA -0.174 4.468 4.640 0.003 0.000 0.195 26 D C 1.823 178.100 176.300 -0.038 0.000 0.989 26 D CA 1.233 55.210 54.000 -0.038 0.000 0.827 26 D CB -0.267 40.532 40.800 -0.003 0.000 0.966 26 D HN 0.229 nan 8.370 nan 0.000 0.456 27 K N 0.551 120.935 120.400 -0.027 0.000 2.097 27 K HA -0.089 4.234 4.320 0.003 0.000 0.206 27 K C 2.204 178.759 176.600 -0.075 0.000 1.049 27 K CA 0.656 56.931 56.287 -0.019 0.000 0.933 27 K CB -0.089 32.432 32.500 0.035 0.000 0.717 27 K HN 0.109 nan 8.250 nan 0.000 0.442 28 L N 0.584 121.707 121.223 -0.168 0.000 2.017 28 L HA -0.172 4.170 4.340 0.003 0.000 0.208 28 L C 2.431 179.204 176.870 -0.161 0.000 1.073 28 L CA 0.904 55.570 54.840 -0.291 0.000 0.745 28 L CB -0.527 41.145 42.059 -0.644 0.000 0.894 28 L HN 0.007 nan 8.230 nan 0.000 0.432 29 V N 0.110 119.955 119.914 -0.116 0.000 2.332 29 V HA -0.293 3.829 4.120 0.003 0.000 0.248 29 V C 2.459 178.545 176.094 -0.014 0.000 1.055 29 V CA 1.999 64.275 62.300 -0.039 0.000 1.038 29 V CB -0.547 31.259 31.823 -0.029 0.000 0.651 29 V HN 0.489 nan 8.190 nan 0.000 0.450 30 E N 2.331 122.518 120.200 -0.021 0.000 2.002 30 E HA -0.285 4.067 4.350 0.003 0.000 0.205 30 E C 1.552 178.157 176.600 0.007 0.000 1.020 30 E CA 2.159 58.556 56.400 -0.005 0.000 0.856 30 E CB -0.593 29.103 29.700 -0.006 0.000 0.788 30 E HN 0.752 nan 8.360 nan 0.000 0.477 31 D N 0.084 120.489 120.400 0.008 0.000 2.371 31 D HA -0.075 4.567 4.640 0.003 0.000 0.234 31 D C 0.204 176.532 176.300 0.047 0.000 1.049 31 D CA 0.002 54.018 54.000 0.026 0.000 0.907 31 D CB -0.421 40.395 40.800 0.028 0.000 0.891 31 D HN 0.209 nan 8.370 nan 0.000 0.531 32 L N 1.059 122.312 121.223 0.051 0.000 2.295 32 L HA 0.267 4.609 4.340 0.003 0.000 0.288 32 L C -0.573 176.334 176.870 0.062 0.000 1.079 32 L CA -0.389 54.500 54.840 0.082 0.000 0.830 32 L CB 0.413 42.537 42.059 0.107 0.000 1.200 32 L HN -0.237 nan 8.230 nan 0.000 0.438 33 K N 4.235 124.671 120.400 0.059 0.000 2.234 33 K HA 0.546 4.868 4.320 0.003 0.000 0.277 33 K C -0.578 176.049 176.600 0.045 0.000 1.038 33 K CA -0.227 56.087 56.287 0.045 0.000 0.888 33 K CB 1.248 33.770 32.500 0.038 0.000 1.091 33 K HN 0.608 nan 8.250 nan 0.000 0.467 34 T N 1.705 116.283 114.554 0.039 0.000 2.956 34 T HA 0.223 4.575 4.350 0.003 0.000 0.312 34 T C 1.000 175.718 174.700 0.030 0.000 1.151 34 T CA -0.673 61.450 62.100 0.038 0.000 1.024 34 T CB 2.500 71.395 68.868 0.046 0.000 1.140 34 T HN 0.522 nan 8.240 nan 0.000 0.473 35 R N 1.458 121.975 120.500 0.027 0.000 2.070 35 R HA -0.001 4.341 4.340 0.003 0.000 0.232 35 R C 1.416 177.730 176.300 0.022 0.000 1.138 35 R CA 1.605 57.719 56.100 0.023 0.000 0.936 35 R CB 0.061 30.373 30.300 0.021 0.000 0.839 35 R HN 0.512 nan 8.270 nan 0.000 0.429 36 E N 1.144 121.358 120.200 0.024 0.000 2.405 36 E HA -0.054 4.298 4.350 0.003 0.000 0.194 36 E C -0.133 176.482 176.600 0.025 0.000 1.149 36 E CA 0.220 56.634 56.400 0.023 0.000 0.933 36 E CB -0.551 29.163 29.700 0.024 0.000 1.028 36 E HN 0.301 nan 8.360 nan 0.000 0.487 37 T N 0.993 115.562 114.554 0.025 0.000 2.870 37 T HA -0.152 4.200 4.350 0.003 0.000 0.311 37 T C 0.157 174.870 174.700 0.021 0.000 1.052 37 T CA 1.160 63.275 62.100 0.025 0.000 1.131 37 T CB 0.499 69.380 68.868 0.022 0.000 1.082 37 T HN 0.475 nan 8.240 nan 0.000 0.511 38 E N 1.663 121.875 120.200 0.021 0.000 1.603 38 E HA 0.023 4.375 4.350 0.003 0.000 0.218 38 E C -0.961 175.650 176.600 0.017 0.000 1.976 38 E CA -0.615 55.795 56.400 0.018 0.000 1.158 38 E CB -0.393 29.318 29.700 0.018 0.000 1.354 38 E HN 0.492 nan 8.360 nan 0.000 0.650 39 E N 0.545 120.754 120.200 0.015 0.000 2.451 39 E HA 0.055 4.407 4.350 0.003 0.000 0.194 39 E C 0.613 177.225 176.600 0.019 0.000 1.027 39 E CA 0.171 56.580 56.400 0.015 0.000 0.914 39 E CB 0.568 30.274 29.700 0.010 0.000 1.054 39 E HN 0.267 nan 8.360 nan 0.000 0.461 40 Q N 0.767 120.581 119.800 0.023 0.000 2.403 40 Q HA 0.081 4.423 4.340 0.003 0.000 0.203 40 Q C 1.386 177.409 176.000 0.039 0.000 0.932 40 Q CA 0.729 56.549 55.803 0.028 0.000 0.945 40 Q CB 0.263 29.016 28.738 0.026 0.000 1.045 40 Q HN 0.031 nan 8.270 nan 0.000 0.511 41 K N -0.471 119.952 120.400 0.038 0.000 2.031 41 K HA 0.006 4.328 4.320 0.003 0.000 0.205 41 K C 1.889 178.519 176.600 0.050 0.000 1.049 41 K CA 0.674 56.991 56.287 0.050 0.000 0.939 41 K CB 0.093 32.618 32.500 0.041 0.000 0.717 41 K HN 0.109 nan 8.250 nan 0.000 0.438 42 R N 1.018 121.536 120.500 0.030 0.000 2.103 42 R HA -0.112 4.231 4.340 0.003 0.000 0.242 42 R C 1.706 178.027 176.300 0.036 0.000 1.142 42 R CA 1.282 57.395 56.100 0.021 0.000 0.960 42 R CB -0.605 29.702 30.300 0.011 0.000 0.858 42 R HN 0.267 nan 8.270 nan 0.000 0.439 43 N N 0.292 119.015 118.700 0.038 0.000 2.409 43 N HA -0.076 4.666 4.740 0.003 0.000 0.179 43 N C 1.735 177.279 175.510 0.057 0.000 1.032 43 N CA 0.571 53.645 53.050 0.040 0.000 0.898 43 N CB -0.119 38.386 38.487 0.029 0.000 0.971 43 N HN 0.240 nan 8.380 nan 0.000 0.441 44 R N 0.504 121.048 120.500 0.073 0.000 2.075 44 R HA 0.066 4.408 4.340 0.003 0.000 0.226 44 R C 1.691 178.088 176.300 0.161 0.000 1.114 44 R CA 0.719 56.877 56.100 0.097 0.000 0.972 44 R CB -0.089 30.271 30.300 0.100 0.000 0.869 44 R HN -0.098 nan 8.270 nan 0.000 0.437 45 V N 1.185 121.213 119.914 0.191 0.000 2.427 45 V HA -0.174 3.948 4.120 0.003 0.000 0.248 45 V C 2.230 178.442 176.094 0.196 0.000 1.051 45 V CA 1.738 64.202 62.300 0.274 0.000 1.048 45 V CB -0.435 31.427 31.823 0.064 0.000 0.666 45 V HN 0.353 nan 8.190 nan 0.000 0.456 46 R N -0.748 119.816 120.500 0.106 0.000 2.193 46 R HA -0.007 4.336 4.340 0.003 0.000 0.213 46 R C 2.494 178.841 176.300 0.079 0.000 1.055 46 R CA 1.041 57.190 56.100 0.081 0.000 0.995 46 R CB -0.212 30.116 30.300 0.046 0.000 0.893 46 R HN 0.404 nan 8.270 nan 0.000 0.459 47 S N 1.071 116.816 115.700 0.077 0.000 2.357 47 S HA 0.005 4.477 4.470 0.003 0.000 0.221 47 S C 1.902 176.519 174.600 0.028 0.000 1.031 47 S CA 0.807 59.033 58.200 0.044 0.000 0.982 47 S CB 0.028 63.250 63.200 0.037 0.000 0.853 47 S HN 0.180 nan 8.310 nan 0.000 0.458 48 I N 1.303 121.908 120.570 0.059 0.000 2.394 48 I HA -0.144 4.029 4.170 0.003 0.000 0.251 48 I C 1.875 177.982 176.117 -0.016 0.000 1.136 48 I CA 0.934 62.220 61.300 -0.023 0.000 1.425 48 I CB -0.251 37.717 38.000 -0.054 0.000 1.079 48 I HN 0.229 nan 8.210 nan 0.000 0.425 49 L N 0.127 121.432 121.223 0.136 0.000 2.109 49 L HA -0.155 4.187 4.340 0.003 0.000 0.207 49 L C 2.718 179.633 176.870 0.074 0.000 1.086 49 L CA 1.023 55.987 54.840 0.208 0.000 0.760 49 L CB -0.497 41.735 42.059 0.288 0.000 0.910 49 L HN 0.193 nan 8.230 nan 0.000 0.437 50 R N 0.678 121.198 120.500 0.033 0.000 2.120 50 R HA -0.149 4.193 4.340 0.003 0.000 0.234 50 R C 2.170 178.426 176.300 -0.074 0.000 1.123 50 R CA 1.349 57.441 56.100 -0.013 0.000 0.975 50 R CB -0.127 30.173 30.300 0.001 0.000 0.866 50 R HN 0.339 nan 8.270 nan 0.000 0.446 51 I N 0.093 120.593 120.570 -0.117 0.000 2.500 51 I HA -0.190 3.982 4.170 0.003 0.000 0.252 51 I C 1.955 177.916 176.117 -0.260 0.000 1.142 51 I CA 0.790 61.987 61.300 -0.172 0.000 1.451 51 I CB 0.006 37.890 38.000 -0.193 0.000 1.093 51 I HN 0.194 nan 8.210 nan 0.000 0.430 52 I N 0.630 121.000 120.570 -0.335 0.000 2.439 52 I HA -0.239 3.933 4.170 0.003 0.000 0.251 52 I C 2.394 178.397 176.117 -0.190 0.000 1.139 52 I CA 1.191 62.294 61.300 -0.328 0.000 1.438 52 I CB -0.191 37.692 38.000 -0.194 0.000 1.085 52 I HN 0.118 nan 8.210 nan 0.000 0.427 53 K N 0.742 120.997 120.400 -0.242 0.000 1.985 53 K HA -0.068 4.254 4.320 0.003 0.000 0.210 53 K C -1.610 175.098 176.600 0.180 0.000 1.047 53 K CA 0.854 57.023 56.287 -0.196 0.000 0.932 53 K CB -1.159 31.158 32.500 -0.305 0.000 0.716 53 K HN 0.253 nan 8.250 nan 0.000 0.439 54 P HA 0.080 nan 4.420 nan 0.000 0.277 54 P C -0.571 176.738 177.300 0.015 0.000 1.240 54 P CA -0.244 62.966 63.100 0.185 0.000 0.798 54 P CB 0.814 32.550 31.700 0.059 0.000 0.979 55 C N 2.780 122.114 119.300 0.057 0.000 2.634 55 C HA 0.023 4.485 4.460 0.003 0.000 0.418 55 C C 2.346 177.274 174.990 -0.102 0.000 1.373 55 C CA 0.128 59.143 59.018 -0.006 0.000 1.756 55 C CB -1.823 25.928 27.740 0.017 0.000 2.589 55 C HN 0.628 nan 8.230 nan 0.000 0.602 56 N N 0.574 119.187 118.700 -0.145 0.000 2.106 56 N HA -0.070 4.672 4.740 0.003 0.000 0.188 56 N C -0.298 174.964 175.510 -0.414 0.000 1.029 56 N CA 1.025 53.907 53.050 -0.281 0.000 0.848 56 N CB 0.023 38.341 38.487 -0.282 0.000 1.007 56 N HN 0.754 nan 8.380 nan 0.000 0.423 57 H N -0.938 118.174 119.070 0.069 0.000 2.877 57 H HA 0.440 4.998 4.556 0.004 0.000 0.347 57 H C -1.370 174.098 175.328 0.235 0.000 1.042 57 H CA -0.695 55.451 56.048 0.162 0.000 1.276 57 H CB 1.967 31.843 29.762 0.189 0.000 1.681 57 H HN -0.231 nan 8.280 nan 0.000 0.521 58 V N 3.577 123.665 119.914 0.290 0.000 2.588 58 V HA 0.294 4.416 4.120 0.003 0.000 0.304 58 V C -0.822 175.300 176.094 0.047 0.000 1.042 58 V CA -0.763 61.642 62.300 0.175 0.000 0.877 58 V CB 2.097 33.961 31.823 0.067 0.000 0.996 58 V HN 0.459 nan 8.190 nan 0.000 0.425 59 L N 4.008 125.120 121.223 -0.184 0.000 2.317 59 L HA 0.813 5.155 4.340 0.003 0.000 0.281 59 L C -0.001 176.815 176.870 -0.090 0.000 1.024 59 L CA 0.563 55.180 54.840 -0.371 0.000 0.810 59 L CB 2.133 43.537 42.059 -1.091 0.000 1.240 59 L HN 0.729 nan 8.230 nan 0.000 0.427 60 S N 5.005 120.680 115.700 -0.042 0.000 2.521 60 S HA 0.905 5.377 4.470 0.003 0.000 0.295 60 S C -1.254 173.286 174.600 -0.100 0.000 1.098 60 S CA -0.587 57.602 58.200 -0.019 0.000 0.999 60 S CB 1.625 64.896 63.200 0.119 0.000 1.034 60 S HN 0.562 nan 8.310 nan 0.000 0.483 61 L N -0.648 120.481 121.223 -0.156 0.000 2.540 61 L HA 0.900 5.242 4.340 0.003 0.000 0.256 61 L C -0.696 176.163 176.870 -0.017 0.000 1.001 61 L CA -0.693 54.127 54.840 -0.033 0.000 0.843 61 L CB 1.536 43.623 42.059 0.046 0.000 1.436 61 L HN 0.437 nan 8.230 nan 0.000 0.410 62 S N 1.054 116.779 115.700 0.042 0.000 2.532 62 S HA 0.907 5.379 4.470 0.003 0.000 0.299 62 S C -1.109 173.571 174.600 0.133 0.000 1.105 62 S CA -0.445 57.748 58.200 -0.011 0.000 1.018 62 S CB 1.015 64.179 63.200 -0.059 0.000 1.021 62 S HN 0.669 nan 8.310 nan 0.000 0.483 63 F N 0.888 120.811 119.950 -0.044 0.000 2.588 63 F HA 0.795 5.324 4.527 0.003 0.000 0.310 63 F C -3.149 172.647 175.800 -0.006 0.000 1.082 63 F CA -2.814 55.172 58.000 -0.023 0.000 0.929 63 F CB 1.048 40.051 39.000 0.006 0.000 1.254 63 F HN 0.231 nan 8.300 nan 0.000 0.455 64 P HA 0.329 nan 4.420 nan 0.000 0.279 64 P C -0.997 176.474 177.300 0.285 0.000 1.239 64 P CA -0.104 63.053 63.100 0.096 0.000 0.789 64 P CB 1.940 33.589 31.700 -0.085 0.000 0.933 65 I N 2.650 123.414 120.570 0.324 0.000 2.534 65 I HA 0.301 4.473 4.170 0.003 0.000 0.288 65 I C 0.261 176.548 176.117 0.284 0.000 1.077 65 I CA -0.944 60.530 61.300 0.291 0.000 1.051 65 I CB 2.166 40.238 38.000 0.120 0.000 1.234 65 I HN 0.356 nan 8.210 nan 0.000 0.425 66 R N 6.138 126.687 120.500 0.081 0.000 2.234 66 R HA 0.361 4.703 4.340 0.003 0.000 0.324 66 R C 0.055 176.220 176.300 -0.225 0.000 1.054 66 R CA -0.572 55.268 56.100 -0.432 0.000 0.912 66 R CB 0.756 30.526 30.300 -0.884 0.000 1.030 66 R HN 0.499 nan 8.270 nan 0.000 0.455 67 R N 2.342 122.721 120.500 -0.202 0.000 2.726 67 R HA -0.021 4.321 4.340 0.003 0.000 0.272 67 R C 0.524 176.749 176.300 -0.124 0.000 1.097 67 R CA -0.258 55.780 56.100 -0.104 0.000 1.198 67 R CB 0.469 30.717 30.300 -0.087 0.000 1.114 67 R HN 0.703 nan 8.270 nan 0.000 0.550 68 D N 1.065 121.419 120.400 -0.076 0.000 2.149 68 D HA -0.170 4.472 4.640 0.003 0.000 0.198 68 D C 1.043 177.289 176.300 -0.090 0.000 0.990 68 D CA 1.609 55.565 54.000 -0.074 0.000 0.839 68 D CB -0.186 40.587 40.800 -0.045 0.000 0.948 68 D HN 0.571 nan 8.370 nan 0.000 0.460 69 D N -1.178 119.165 120.400 -0.095 0.000 2.352 69 D HA 0.085 4.727 4.640 0.003 0.000 0.232 69 D C 1.473 177.700 176.300 -0.122 0.000 1.055 69 D CA 0.909 54.853 54.000 -0.093 0.000 0.891 69 D CB -0.256 40.495 40.800 -0.082 0.000 0.897 69 D HN 0.218 nan 8.370 nan 0.000 0.529 70 G N -0.223 108.473 108.800 -0.173 0.000 2.179 70 G HA2 -0.299 3.663 3.960 0.003 0.000 0.260 70 G HA3 -0.299 3.663 3.960 0.003 0.000 0.260 70 G C 0.418 175.122 174.900 -0.326 0.000 0.977 70 G CA 0.477 45.431 45.100 -0.244 0.000 0.641 70 G HN 0.906 nan 8.290 nan 0.000 0.533 71 S N -0.749 114.805 115.700 -0.243 0.000 2.610 71 S HA 0.599 5.072 4.470 0.003 0.000 0.273 71 S C -0.107 174.357 174.600 -0.227 0.000 1.274 71 S CA -0.561 57.524 58.200 -0.192 0.000 1.023 71 S CB 1.120 64.275 63.200 -0.074 0.000 0.962 71 S HN 0.419 nan 8.310 nan 0.000 0.523 72 W N 1.024 122.318 121.300 -0.011 0.000 2.322 72 W HA 0.476 5.138 4.660 0.004 0.000 0.307 72 W C 0.667 177.174 176.519 -0.020 0.000 1.220 72 W CA -0.324 57.014 57.345 -0.012 0.000 1.210 72 W CB 0.735 30.189 29.460 -0.011 0.000 1.223 72 W HN 0.779 nan 8.180 nan 0.000 0.511 73 E N 2.258 122.618 120.200 0.268 0.000 2.238 73 E HA 0.478 4.830 4.350 0.003 0.000 0.267 73 E C -1.573 175.067 176.600 0.066 0.000 0.887 73 E CA -0.737 55.739 56.400 0.127 0.000 0.769 73 E CB 1.892 31.644 29.700 0.087 0.000 1.187 73 E HN 0.184 nan 8.360 nan 0.000 0.416 74 V N 6.107 126.012 119.914 -0.016 0.000 2.350 74 V HA 0.242 4.364 4.120 0.003 0.000 0.276 74 V C 0.218 176.178 176.094 -0.224 0.000 1.028 74 V CA -0.689 61.541 62.300 -0.117 0.000 0.860 74 V CB 0.817 32.586 31.823 -0.089 0.000 0.990 74 V HN 0.506 nan 8.190 nan 0.000 0.453 75 I N 3.290 123.586 120.570 -0.458 0.000 2.437 75 I HA 0.683 4.855 4.170 0.003 0.000 0.298 75 I C -0.037 175.719 176.117 -0.601 0.000 0.984 75 I CA -0.519 60.441 61.300 -0.567 0.000 1.214 75 I CB 1.773 39.332 38.000 -0.736 0.000 1.365 75 I HN 0.834 nan 8.210 nan 0.000 0.469 76 E N 4.555 124.516 120.200 -0.398 0.000 2.183 76 E HA 0.789 5.141 4.350 0.003 0.000 0.271 76 E C -0.627 175.724 176.600 -0.415 0.000 0.919 76 E CA -0.910 55.278 56.400 -0.354 0.000 0.781 76 E CB 2.111 31.654 29.700 -0.263 0.000 1.140 76 E HN 0.932 nan 8.360 nan 0.000 0.402 77 G N 1.853 110.383 108.800 -0.451 0.000 2.694 77 G HA2 0.578 4.540 3.960 0.003 0.000 0.290 77 G HA3 0.578 4.540 3.960 0.003 0.000 0.290 77 G C -1.822 172.754 174.900 -0.540 0.000 1.386 77 G CA -0.743 44.102 45.100 -0.426 0.000 0.872 77 G HN 0.455 nan 8.290 nan 0.000 0.475 78 Y N -1.007 119.396 120.300 0.171 0.000 2.562 78 Y HA 0.805 5.357 4.550 0.003 0.000 0.345 78 Y C 0.126 176.144 175.900 0.198 0.000 1.045 78 Y CA -1.075 57.107 58.100 0.136 0.000 1.028 78 Y CB 2.867 41.366 38.460 0.065 0.000 1.297 78 Y HN 0.686 nan 8.280 nan 0.000 0.463 79 R N 1.229 121.873 120.500 0.240 0.000 2.564 79 R HA 0.881 5.223 4.340 0.003 0.000 0.284 79 R C -1.983 174.434 176.300 0.195 0.000 1.031 79 R CA -0.533 55.692 56.100 0.210 0.000 0.904 79 R CB 1.535 31.943 30.300 0.179 0.000 1.199 79 R HN 0.866 nan 8.270 nan 0.000 0.443 80 A N 3.912 126.852 122.820 0.201 0.000 2.318 80 A HA 0.446 4.768 4.320 0.003 0.000 0.317 80 A C -1.048 176.661 177.584 0.209 0.000 1.159 80 A CA -0.664 51.489 52.037 0.193 0.000 0.799 80 A CB 1.398 20.455 19.000 0.095 0.000 1.194 80 A HN 0.751 nan 8.150 nan 0.000 0.479 81 Q N 1.391 121.347 119.800 0.260 0.000 2.398 81 Q HA 0.219 4.561 4.340 0.003 0.000 0.251 81 Q C 0.244 176.350 176.000 0.176 0.000 0.999 81 Q CA -0.351 55.564 55.803 0.187 0.000 0.874 81 Q CB 1.222 30.047 28.738 0.144 0.000 1.215 81 Q HN 0.974 nan 8.270 nan 0.000 0.470 82 H N 1.626 120.729 119.070 0.055 0.000 2.317 82 H HA 0.114 4.672 4.556 0.004 0.000 0.304 82 H C 0.117 175.489 175.328 0.073 0.000 1.067 82 H CA 1.231 57.302 56.048 0.038 0.000 1.352 82 H CB 0.729 30.485 29.762 -0.009 0.000 1.398 82 H HN 0.431 nan 8.280 nan 0.000 0.510 83 S N -1.228 114.507 115.700 0.059 0.000 2.569 83 S HA 0.364 4.836 4.470 0.003 0.000 0.280 83 S C -0.728 173.930 174.600 0.096 0.000 1.111 83 S CA -0.725 57.528 58.200 0.088 0.000 0.887 83 S CB 1.918 65.316 63.200 0.329 0.000 1.095 83 S HN 0.445 nan 8.310 nan 0.000 0.476 84 Q N 1.250 121.104 119.800 0.089 0.000 2.110 84 Q HA 0.210 4.552 4.340 0.003 0.000 0.232 84 Q C 1.000 176.959 176.000 -0.068 0.000 0.810 84 Q CA -0.357 55.441 55.803 -0.007 0.000 1.083 84 Q CB 0.334 29.086 28.738 0.024 0.000 1.193 84 Q HN 0.820 nan 8.270 nan 0.000 0.471 85 H N -0.948 118.067 119.070 -0.091 0.000 2.456 85 H HA 0.081 4.640 4.556 0.003 0.000 0.296 85 H C 0.069 175.346 175.328 -0.086 0.000 1.079 85 H CA 0.708 56.639 56.048 -0.195 0.000 1.322 85 H CB 0.374 29.996 29.762 -0.232 0.000 1.388 85 H HN -0.078 nan 8.280 nan 0.000 0.538 86 R N 1.183 121.274 120.500 -0.682 0.000 2.803 86 R HA 0.397 4.739 4.340 0.003 0.000 0.276 86 R C -0.267 175.915 176.300 -0.198 0.000 0.978 86 R CA -0.204 55.669 56.100 -0.379 0.000 0.939 86 R CB 1.855 31.896 30.300 -0.432 0.000 1.179 86 R HN 0.475 nan 8.270 nan 0.000 0.472 87 T N -1.148 113.361 114.554 -0.074 0.000 2.916 87 T HA 0.645 4.997 4.350 0.003 0.000 0.305 87 T C -2.477 172.264 174.700 0.068 0.000 1.119 87 T CA -1.527 60.560 62.100 -0.021 0.000 1.008 87 T CB 2.413 71.270 68.868 -0.018 0.000 1.129 87 T HN 0.289 nan 8.240 nan 0.000 0.480 88 P HA 0.451 nan 4.420 nan 0.000 0.289 88 P C -0.275 176.907 177.300 -0.195 0.000 1.299 88 P CA -0.518 62.505 63.100 -0.128 0.000 0.766 88 P CB 0.447 32.009 31.700 -0.230 0.000 1.226 89 C N -0.673 118.494 119.300 -0.221 0.000 2.443 89 C HA 0.547 5.009 4.460 0.003 0.000 0.369 89 C C 0.613 175.382 174.990 -0.367 0.000 1.241 89 C CA 0.298 59.192 59.018 -0.208 0.000 2.413 89 C CB -0.350 27.320 27.740 -0.117 0.000 2.451 89 C HN 0.523 nan 8.230 nan 0.000 0.595 90 K N 0.391 120.602 120.400 -0.315 0.000 2.468 90 K HA 0.696 5.018 4.320 0.003 0.000 0.252 90 K C -0.586 175.905 176.600 -0.182 0.000 0.932 90 K CA 0.075 56.127 56.287 -0.392 0.000 0.794 90 K CB 1.650 33.813 32.500 -0.562 0.000 1.241 90 K HN 1.093 nan 8.250 nan 0.000 0.428 91 G N 0.856 109.568 108.800 -0.146 0.000 2.411 91 G HA2 0.447 4.409 3.960 0.003 0.000 0.295 91 G HA3 0.447 4.409 3.960 0.003 0.000 0.295 91 G C -0.751 174.128 174.900 -0.036 0.000 1.542 91 G CA -0.401 44.661 45.100 -0.064 0.000 0.814 91 G HN 0.721 nan 8.290 nan 0.000 0.557 92 G N -1.051 107.744 108.800 -0.008 0.000 2.651 92 G HA2 0.545 4.507 3.960 0.003 0.000 0.260 92 G HA3 0.545 4.507 3.960 0.003 0.000 0.260 92 G C -0.122 174.806 174.900 0.047 0.000 1.216 92 G CA -0.615 44.488 45.100 0.006 0.000 0.913 92 G HN 0.693 nan 8.290 nan 0.000 0.535 93 I N 0.140 120.736 120.570 0.043 0.000 2.378 93 I HA 0.364 4.536 4.170 0.003 0.000 0.291 93 I C 0.217 176.356 176.117 0.036 0.000 0.992 93 I CA -0.599 60.758 61.300 0.096 0.000 1.154 93 I CB 1.925 39.997 38.000 0.120 0.000 1.315 93 I HN 0.385 nan 8.210 nan 0.000 0.448 94 R N 5.685 126.263 120.500 0.129 0.000 2.387 94 R HA 0.414 4.756 4.340 0.003 0.000 0.314 94 R C -1.745 174.739 176.300 0.306 0.000 0.958 94 R CA -0.502 55.681 56.100 0.137 0.000 0.846 94 R CB 1.095 31.479 30.300 0.139 0.000 1.147 94 R HN 0.372 nan 8.270 nan 0.000 0.447 95 Y N 2.337 122.655 120.300 0.030 0.000 2.417 95 Y HA 0.425 4.977 4.550 0.003 0.000 0.336 95 Y C -0.114 175.798 175.900 0.021 0.000 0.961 95 Y CA -0.831 57.270 58.100 0.001 0.000 1.215 95 Y CB 1.572 40.029 38.460 -0.005 0.000 1.120 95 Y HN 0.619 nan 8.280 nan 0.000 0.499 96 S N 0.659 116.449 115.700 0.149 0.000 2.558 96 S HA 0.212 4.684 4.470 0.003 0.000 0.277 96 S C 0.461 175.108 174.600 0.077 0.000 1.143 96 S CA -0.171 58.095 58.200 0.111 0.000 0.865 96 S CB 0.683 63.952 63.200 0.115 0.000 1.102 96 S HN 0.598 nan 8.310 nan 0.000 0.454 97 T N 0.092 114.689 114.554 0.071 0.000 3.113 97 T HA 0.087 4.439 4.350 0.003 0.000 0.263 97 T C 0.613 175.351 174.700 0.064 0.000 1.143 97 T CA 1.277 63.413 62.100 0.060 0.000 1.090 97 T CB -0.482 68.422 68.868 0.059 0.000 0.922 97 T HN 0.524 nan 8.240 nan 0.000 0.521 98 D N 1.495 121.938 120.400 0.072 0.000 2.348 98 D HA 0.093 4.735 4.640 0.003 0.000 0.211 98 D C 1.059 177.406 176.300 0.078 0.000 0.998 98 D CA 0.073 54.115 54.000 0.070 0.000 0.873 98 D CB -0.003 40.838 40.800 0.069 0.000 0.925 98 D HN 0.534 nan 8.370 nan 0.000 0.524 99 V N 0.179 120.149 119.914 0.093 0.000 2.673 99 V HA 0.420 4.542 4.120 0.003 0.000 0.303 99 V C 0.149 176.271 176.094 0.047 0.000 1.046 99 V CA -0.271 62.087 62.300 0.095 0.000 1.126 99 V CB 0.929 32.841 31.823 0.149 0.000 0.934 99 V HN 0.131 nan 8.190 nan 0.000 0.487 100 S N 3.130 118.788 115.700 -0.071 0.000 2.651 100 S HA 0.514 4.986 4.470 0.003 0.000 0.279 100 S C 0.349 174.631 174.600 -0.531 0.000 1.148 100 S CA -0.022 58.029 58.200 -0.248 0.000 0.837 100 S CB 1.239 64.377 63.200 -0.103 0.000 1.138 100 S HN 1.170 nan 8.310 nan 0.000 0.478 101 V N 0.800 120.267 119.914 -0.745 0.000 2.490 101 V HA -0.131 3.991 4.120 0.003 0.000 0.250 101 V C 1.679 177.587 176.094 -0.310 0.000 1.061 101 V CA 2.516 64.430 62.300 -0.643 0.000 1.064 101 V CB -0.992 30.555 31.823 -0.459 0.000 0.670 101 V HN 0.965 nan 8.190 nan 0.000 0.461 102 D N -0.772 119.507 120.400 -0.202 0.000 2.149 102 D HA -0.149 4.493 4.640 0.003 0.000 0.201 102 D C 2.212 178.488 176.300 -0.040 0.000 0.972 102 D CA 1.214 55.152 54.000 -0.103 0.000 0.835 102 D CB -0.023 40.773 40.800 -0.007 0.000 0.966 102 D HN 0.544 nan 8.370 nan 0.000 0.476 103 E N 0.024 120.223 120.200 -0.001 0.000 2.077 103 E HA -0.148 4.204 4.350 0.003 0.000 0.193 103 E C 1.979 178.570 176.600 -0.015 0.000 0.989 103 E CA 0.755 57.215 56.400 0.100 0.000 0.800 103 E CB 0.193 29.989 29.700 0.161 0.000 0.746 103 E HN 0.085 nan 8.360 nan 0.000 0.452 104 V N 1.426 121.306 119.914 -0.056 0.000 2.295 104 V HA -0.276 3.847 4.120 0.003 0.000 0.246 104 V C 2.255 178.313 176.094 -0.061 0.000 1.049 104 V CA 2.105 64.385 62.300 -0.034 0.000 1.024 104 V CB -0.448 31.358 31.823 -0.027 0.000 0.648 104 V HN 0.221 nan 8.190 nan 0.000 0.447 105 K N 0.524 120.852 120.400 -0.119 0.000 2.032 105 K HA -0.171 4.151 4.320 0.003 0.000 0.209 105 K C 2.338 178.915 176.600 -0.039 0.000 1.048 105 K CA 1.635 57.836 56.287 -0.144 0.000 0.927 105 K CB -0.570 31.679 32.500 -0.418 0.000 0.712 105 K HN 0.468 nan 8.250 nan 0.000 0.441 106 A N 1.432 124.218 122.820 -0.057 0.000 1.865 106 A HA -0.188 4.134 4.320 0.003 0.000 0.217 106 A C 2.066 179.466 177.584 -0.306 0.000 1.191 106 A CA 1.417 53.329 52.037 -0.207 0.000 0.623 106 A CB -0.651 17.823 19.000 -0.878 0.000 0.826 106 A HN 0.108 nan 8.150 nan 0.000 0.444 107 L N -0.478 120.572 121.223 -0.289 0.000 2.042 107 L HA -0.181 4.162 4.340 0.003 0.000 0.210 107 L C 3.013 179.830 176.870 -0.088 0.000 1.076 107 L CA 1.998 56.765 54.840 -0.122 0.000 0.749 107 L CB -1.678 40.374 42.059 -0.011 0.000 0.893 107 L HN 0.463 nan 8.230 nan 0.000 0.432 108 A N -0.442 122.330 122.820 -0.079 0.000 1.902 108 A HA -0.219 4.103 4.320 0.003 0.000 0.217 108 A C 2.520 179.961 177.584 -0.238 0.000 1.181 108 A CA 2.165 54.160 52.037 -0.070 0.000 0.623 108 A CB -0.714 18.296 19.000 0.017 0.000 0.818 108 A HN 0.573 nan 8.150 nan 0.000 0.443 109 S N 0.006 115.465 115.700 -0.402 0.000 2.368 109 S HA -0.071 4.402 4.470 0.003 0.000 0.224 109 S C 1.905 176.113 174.600 -0.654 0.000 1.029 109 S CA 1.282 58.913 58.200 -0.948 0.000 0.988 109 S CB -0.793 62.024 63.200 -0.637 0.000 0.838 109 S HN 0.430 nan 8.310 nan 0.000 0.462 110 L N 0.303 121.406 121.223 -0.201 0.000 2.081 110 L HA -0.122 4.220 4.340 0.003 0.000 0.212 110 L C 2.960 179.781 176.870 -0.082 0.000 1.080 110 L CA 1.372 56.213 54.840 0.002 0.000 0.754 110 L CB -0.548 41.552 42.059 0.069 0.000 0.893 110 L HN 0.357 nan 8.230 nan 0.000 0.433 111 M N -0.963 118.559 119.600 -0.131 0.000 2.132 111 M HA -0.174 4.308 4.480 0.003 0.000 0.263 111 M C 2.545 178.790 176.300 -0.091 0.000 1.065 111 M CA 2.289 57.541 55.300 -0.080 0.000 1.122 111 M CB -1.334 31.231 32.600 -0.059 0.000 1.365 111 M HN 0.372 nan 8.290 nan 0.000 0.411 112 T N -0.675 113.759 114.554 -0.201 0.000 2.867 112 T HA -0.140 4.212 4.350 0.003 0.000 0.268 112 T C 1.723 176.406 174.700 -0.027 0.000 1.057 112 T CA 1.123 63.176 62.100 -0.079 0.000 1.136 112 T CB -0.333 68.583 68.868 0.080 0.000 0.874 112 T HN 0.441 nan 8.240 nan 0.000 0.466 113 Y N 1.205 121.545 120.300 0.068 0.000 2.243 113 Y HA 0.131 4.683 4.550 0.003 0.000 0.293 113 Y C 2.774 178.643 175.900 -0.050 0.000 1.124 113 Y CA 0.957 59.057 58.100 -0.001 0.000 1.159 113 Y CB -0.211 38.189 38.460 -0.101 0.000 1.008 113 Y HN 0.169 nan 8.280 nan 0.000 0.527 114 K N 0.539 120.985 120.400 0.077 0.000 2.020 114 K HA -0.238 4.084 4.320 0.003 0.000 0.212 114 K C 2.014 178.628 176.600 0.023 0.000 1.050 114 K CA 2.183 58.486 56.287 0.027 0.000 0.929 114 K CB -0.649 31.856 32.500 0.009 0.000 0.714 114 K HN 0.338 nan 8.250 nan 0.000 0.443 115 C N 0.490 119.805 119.300 0.025 0.000 2.425 115 C HA -0.045 4.417 4.460 0.003 0.000 0.277 115 C C 2.953 177.951 174.990 0.014 0.000 1.280 115 C CA 0.861 59.880 59.018 0.001 0.000 1.744 115 C CB -1.075 26.674 27.740 0.014 0.000 1.989 115 C HN 0.694 nan 8.230 nan 0.000 0.491 116 A N -0.025 122.846 122.820 0.084 0.000 1.969 116 A HA -0.062 4.260 4.320 0.003 0.000 0.218 116 A C 2.273 179.893 177.584 0.061 0.000 1.169 116 A CA 1.753 53.852 52.037 0.103 0.000 0.635 116 A CB -0.605 18.502 19.000 0.179 0.000 0.810 116 A HN 0.371 nan 8.150 nan 0.000 0.445 117 V N 0.161 120.105 119.914 0.051 0.000 2.343 117 V HA -0.200 3.923 4.120 0.003 0.000 0.247 117 V C 2.324 178.447 176.094 0.049 0.000 1.051 117 V CA 2.057 64.383 62.300 0.044 0.000 1.036 117 V CB -0.348 31.504 31.823 0.050 0.000 0.654 117 V HN 0.642 nan 8.190 nan 0.000 0.451 118 V N -3.215 116.716 119.914 0.028 0.000 3.514 118 V HA 0.271 4.393 4.120 0.003 0.000 0.301 118 V C 0.565 176.649 176.094 -0.017 0.000 1.346 118 V CA 0.275 62.583 62.300 0.013 0.000 1.156 118 V CB -0.395 31.424 31.823 -0.007 0.000 1.029 118 V HN 0.570 nan 8.190 nan 0.000 0.428 119 D N -0.640 119.744 120.400 -0.026 0.000 3.041 119 D HA -0.148 4.494 4.640 0.003 0.000 0.220 119 D C 0.231 176.425 176.300 -0.178 0.000 1.157 119 D CA 1.070 55.041 54.000 -0.049 0.000 0.876 119 D CB -1.502 39.303 40.800 0.007 0.000 1.107 119 D HN 0.519 nan 8.370 nan 0.000 0.422 120 V N 2.106 121.853 119.914 -0.278 0.000 2.427 120 V HA 0.151 4.273 4.120 0.003 0.000 0.268 120 V C -1.378 174.314 176.094 -0.670 0.000 1.046 120 V CA -0.782 61.133 62.300 -0.641 0.000 0.970 120 V CB 1.123 32.635 31.823 -0.518 0.000 1.001 120 V HN -0.055 nan 8.190 nan 0.000 0.476 121 P HA 0.200 nan 4.420 nan 0.000 0.231 121 P C -0.699 176.218 177.300 -0.639 0.000 1.756 121 P CA 0.414 63.151 63.100 -0.606 0.000 0.990 121 P CB -0.517 30.906 31.700 -0.461 0.000 1.973 122 F N -0.183 119.585 119.950 -0.305 0.000 2.576 122 F HA 0.559 5.088 4.527 0.003 0.000 0.313 122 F C 1.288 176.926 175.800 -0.271 0.000 1.078 122 F CA -1.323 56.491 58.000 -0.310 0.000 0.921 122 F CB 2.177 40.984 39.000 -0.321 0.000 1.232 122 F HN 0.002 nan 8.300 nan 0.000 0.459 123 G N 0.425 109.188 108.800 -0.062 0.000 2.562 123 G HA2 0.477 4.439 3.960 0.003 0.000 0.275 123 G HA3 0.477 4.439 3.960 0.003 0.000 0.275 123 G C -0.279 174.627 174.900 0.009 0.000 1.196 123 G CA -0.464 44.598 45.100 -0.063 0.000 0.908 123 G HN 0.861 nan 8.290 nan 0.000 0.524 124 G N -1.384 107.455 108.800 0.064 0.000 2.425 124 G HA2 0.756 4.718 3.960 0.003 0.000 0.302 124 G HA3 0.756 4.718 3.960 0.003 0.000 0.302 124 G C -0.372 174.550 174.900 0.037 0.000 1.159 124 G CA 0.398 45.509 45.100 0.019 0.000 0.865 124 G HN 1.315 nan 8.290 nan 0.000 0.515 125 A N 0.789 123.610 122.820 0.002 0.000 2.599 125 A HA 0.919 5.241 4.320 0.003 0.000 0.290 125 A C -1.013 176.587 177.584 0.027 0.000 1.101 125 A CA -0.745 51.312 52.037 0.034 0.000 0.674 125 A CB 2.326 21.338 19.000 0.020 0.000 1.277 125 A HN 0.823 nan 8.150 nan 0.000 0.419 126 K N -1.082 119.359 120.400 0.068 0.000 2.578 126 K HA 0.769 5.091 4.320 0.003 0.000 0.269 126 K C -1.211 175.471 176.600 0.137 0.000 0.941 126 K CA 0.531 56.865 56.287 0.078 0.000 0.847 126 K CB 2.033 34.566 32.500 0.055 0.000 1.397 126 K HN 1.790 nan 8.250 nan 0.000 0.422 127 A N 0.877 123.800 122.820 0.171 0.000 2.479 127 A HA 0.935 5.257 4.320 0.003 0.000 0.296 127 A C -0.869 176.871 177.584 0.261 0.000 1.121 127 A CA -0.397 51.803 52.037 0.272 0.000 0.743 127 A CB 1.908 21.133 19.000 0.375 0.000 1.323 127 A HN 0.769 nan 8.150 nan 0.000 0.415 128 G N -0.522 108.457 108.800 0.298 0.000 2.739 128 G HA2 0.566 4.528 3.960 0.003 0.000 0.292 128 G HA3 0.566 4.528 3.960 0.003 0.000 0.292 128 G C -1.681 173.283 174.900 0.106 0.000 1.444 128 G CA -0.304 44.936 45.100 0.233 0.000 1.144 128 G HN 0.982 nan 8.290 nan 0.000 0.550 129 V N 1.946 121.856 119.914 -0.007 0.000 2.384 129 V HA 0.401 4.523 4.120 0.003 0.000 0.287 129 V C 0.508 176.488 176.094 -0.190 0.000 1.020 129 V CA -0.905 61.210 62.300 -0.308 0.000 0.850 129 V CB 1.740 33.123 31.823 -0.734 0.000 0.987 129 V HN 0.743 nan 8.190 nan 0.000 0.436 130 K N 6.554 126.864 120.400 -0.150 0.000 2.278 130 K HA 0.428 4.750 4.320 0.003 0.000 0.237 130 K C -0.461 176.074 176.600 -0.108 0.000 1.229 130 K CA -0.007 56.247 56.287 -0.054 0.000 1.155 130 K CB -0.270 32.244 32.500 0.022 0.000 1.590 130 K HN 0.777 nan 8.250 nan 0.000 0.290 131 I N -1.524 118.969 120.570 -0.129 0.000 2.994 131 I HA 0.363 4.535 4.170 0.003 0.000 0.306 131 I C -1.389 174.736 176.117 0.014 0.000 1.195 131 I CA -1.245 59.994 61.300 -0.102 0.000 1.001 131 I CB 2.100 39.861 38.000 -0.398 0.000 1.244 131 I HN 0.113 nan 8.210 nan 0.000 0.437 132 N N 3.974 122.760 118.700 0.144 0.000 2.426 132 N HA 0.408 5.150 4.740 0.003 0.000 0.257 132 N C -2.005 173.662 175.510 0.261 0.000 1.002 132 N CA -1.828 51.324 53.050 0.170 0.000 0.942 132 N CB 1.459 40.037 38.487 0.151 0.000 1.112 132 N HN 0.411 nan 8.380 nan 0.000 0.499 133 P HA -0.117 nan 4.420 nan 0.000 0.220 133 P C 0.402 177.863 177.300 0.268 0.000 1.148 133 P CA 1.165 64.412 63.100 0.244 0.000 0.803 133 P CB 0.249 32.090 31.700 0.234 0.000 0.782 134 K N -0.723 119.795 120.400 0.196 0.000 2.360 134 K HA -0.043 4.279 4.320 0.003 0.000 0.201 134 K C 0.872 177.538 176.600 0.111 0.000 1.046 134 K CA 0.785 57.154 56.287 0.138 0.000 0.945 134 K CB -0.386 32.174 32.500 0.099 0.000 0.750 134 K HN 0.121 nan 8.250 nan 0.000 0.464 135 N N -0.063 118.715 118.700 0.129 0.000 2.313 135 N HA 0.033 4.775 4.740 0.003 0.000 0.207 135 N C -1.035 174.302 175.510 -0.288 0.000 1.141 135 N CA 0.375 53.377 53.050 -0.081 0.000 0.830 135 N CB 0.372 38.747 38.487 -0.185 0.000 1.008 135 N HN 0.095 nan 8.380 nan 0.000 0.481 136 Y N -0.438 119.879 120.300 0.028 0.000 2.442 136 Y HA 0.230 4.782 4.550 0.004 0.000 0.344 136 Y C 0.668 176.592 175.900 0.040 0.000 0.976 136 Y CA -1.456 56.658 58.100 0.023 0.000 1.040 136 Y CB 1.164 39.636 38.460 0.021 0.000 1.228 136 Y HN -0.169 nan 8.280 nan 0.000 0.451 137 T N -1.746 112.897 114.554 0.149 0.000 2.926 137 T HA 0.044 4.396 4.350 0.003 0.000 0.307 137 T C 0.771 175.552 174.700 0.134 0.000 1.059 137 T CA -0.481 61.683 62.100 0.106 0.000 1.122 137 T CB 0.755 69.656 68.868 0.054 0.000 0.972 137 T HN 0.608 nan 8.240 nan 0.000 0.545 138 D N 1.758 122.239 120.400 0.135 0.000 2.170 138 D HA -0.189 4.453 4.640 0.003 0.000 0.193 138 D C 1.860 178.207 176.300 0.079 0.000 1.004 138 D CA 1.721 55.827 54.000 0.176 0.000 0.860 138 D CB -0.450 40.463 40.800 0.188 0.000 0.931 138 D HN 0.793 nan 8.370 nan 0.000 0.448 139 N N 0.663 119.381 118.700 0.029 0.000 2.084 139 N HA -0.157 4.585 4.740 0.003 0.000 0.190 139 N C 1.494 176.962 175.510 -0.070 0.000 1.030 139 N CA 1.344 54.366 53.050 -0.047 0.000 0.849 139 N CB 0.042 38.513 38.487 -0.026 0.000 1.012 139 N HN 0.220 nan 8.380 nan 0.000 0.423 140 E N -0.071 120.135 120.200 0.010 0.000 2.077 140 E HA -0.138 4.214 4.350 0.003 0.000 0.193 140 E C 2.003 178.606 176.600 0.004 0.000 0.989 140 E CA 0.853 57.278 56.400 0.042 0.000 0.800 140 E CB -0.158 29.644 29.700 0.171 0.000 0.746 140 E HN 0.400 nan 8.360 nan 0.000 0.452 141 L N 0.871 122.117 121.223 0.038 0.000 2.131 141 L HA -0.208 4.134 4.340 0.003 0.000 0.210 141 L C 2.640 179.467 176.870 -0.072 0.000 1.092 141 L CA 1.220 56.103 54.840 0.071 0.000 0.759 141 L CB -0.285 41.944 42.059 0.283 0.000 0.903 141 L HN 0.216 nan 8.230 nan 0.000 0.435 142 E N 0.391 120.298 120.200 -0.487 0.000 2.152 142 E HA -0.195 4.157 4.350 0.003 0.000 0.192 142 E C 2.093 178.430 176.600 -0.438 0.000 0.983 142 E CA 0.751 56.511 56.400 -1.067 0.000 0.818 142 E CB 0.213 29.001 29.700 -1.519 0.000 0.758 142 E HN 0.382 nan 8.360 nan 0.000 0.467 143 K N 0.366 120.629 120.400 -0.229 0.000 2.057 143 K HA -0.111 4.211 4.320 0.003 0.000 0.207 143 K C 2.199 178.817 176.600 0.030 0.000 1.049 143 K CA 1.449 57.690 56.287 -0.078 0.000 0.931 143 K CB -0.096 32.391 32.500 -0.021 0.000 0.714 143 K HN 0.226 nan 8.250 nan 0.000 0.440 144 I N 0.776 121.376 120.570 0.050 0.000 2.179 144 I HA -0.284 3.888 4.170 0.003 0.000 0.242 144 I C 2.842 179.091 176.117 0.220 0.000 1.088 144 I CA 1.637 63.031 61.300 0.156 0.000 1.357 144 I CB -0.584 37.387 38.000 -0.048 0.000 1.051 144 I HN 0.335 nan 8.210 nan 0.000 0.409 145 T N -0.023 114.673 114.554 0.236 0.000 2.857 145 T HA -0.124 4.228 4.350 0.003 0.000 0.266 145 T C 2.051 176.923 174.700 0.286 0.000 1.048 145 T CA 0.977 63.317 62.100 0.401 0.000 1.139 145 T CB -0.152 69.079 68.868 0.605 0.000 0.874 145 T HN 0.258 nan 8.240 nan 0.000 0.455 146 R N 0.121 120.709 120.500 0.147 0.000 2.075 146 R HA 0.053 4.395 4.340 0.003 0.000 0.232 146 R C 2.784 179.092 176.300 0.014 0.000 1.126 146 R CA 1.491 57.636 56.100 0.074 0.000 0.963 146 R CB -0.329 29.967 30.300 -0.006 0.000 0.858 146 R HN 0.283 nan 8.270 nan 0.000 0.435 147 R N 0.730 121.218 120.500 -0.020 0.000 2.075 147 R HA -0.132 4.210 4.340 0.003 0.000 0.232 147 R C 1.887 177.965 176.300 -0.371 0.000 1.126 147 R CA 1.332 57.324 56.100 -0.181 0.000 0.963 147 R CB -0.786 29.414 30.300 -0.167 0.000 0.858 147 R HN 0.135 nan 8.270 nan 0.000 0.435 148 F N 0.869 120.544 119.950 -0.459 0.000 2.134 148 F HA -0.158 4.371 4.527 0.003 0.000 0.299 148 F C 1.809 177.499 175.800 -0.183 0.000 1.097 148 F CA 2.150 59.904 58.000 -0.410 0.000 1.264 148 F CB -0.868 38.107 39.000 -0.041 0.000 1.001 148 F HN 0.039 nan 8.300 nan 0.000 0.479 149 T N 1.091 115.576 114.554 -0.115 0.000 2.720 149 T HA -0.215 4.138 4.350 0.003 0.000 0.268 149 T C 2.129 176.753 174.700 -0.127 0.000 1.037 149 T CA 1.700 63.725 62.100 -0.124 0.000 1.144 149 T CB -0.215 68.677 68.868 0.040 0.000 0.864 149 T HN 0.162 nan 8.240 nan 0.000 0.444 150 M N 1.048 120.573 119.600 -0.125 0.000 2.086 150 M HA -0.040 4.443 4.480 0.003 0.000 0.261 150 M C 2.269 178.483 176.300 -0.144 0.000 1.067 150 M CA 1.412 56.644 55.300 -0.114 0.000 1.116 150 M CB -0.896 31.637 32.600 -0.112 0.000 1.348 150 M HN 0.182 nan 8.290 nan 0.000 0.407 151 E N 0.329 120.392 120.200 -0.228 0.000 2.204 151 E HA -0.034 4.319 4.350 0.003 0.000 0.194 151 E C 2.230 178.719 176.600 -0.186 0.000 0.989 151 E CA 0.828 57.105 56.400 -0.205 0.000 0.824 151 E CB -0.322 29.224 29.700 -0.256 0.000 0.756 151 E HN 0.524 nan 8.360 nan 0.000 0.477 152 L N 0.283 121.343 121.223 -0.271 0.000 2.044 152 L HA -0.056 4.287 4.340 0.003 0.000 0.205 152 L C 2.566 179.434 176.870 -0.003 0.000 1.075 152 L CA 1.024 55.754 54.840 -0.183 0.000 0.747 152 L CB -0.613 41.255 42.059 -0.318 0.000 0.903 152 L HN 0.030 nan 8.230 nan 0.000 0.435 153 A N 0.509 123.322 122.820 -0.010 0.000 1.908 153 A HA -0.224 4.098 4.320 0.003 0.000 0.218 153 A C 2.301 179.906 177.584 0.036 0.000 1.181 153 A CA 1.696 53.770 52.037 0.061 0.000 0.627 153 A CB -0.417 18.624 19.000 0.068 0.000 0.818 153 A HN 0.335 nan 8.150 nan 0.000 0.445 154 K N -0.631 119.769 120.400 0.000 0.000 2.160 154 K HA -0.135 4.187 4.320 0.003 0.000 0.206 154 K C 0.810 177.434 176.600 0.040 0.000 1.047 154 K CA 1.260 57.549 56.287 0.004 0.000 0.930 154 K CB -0.087 32.403 32.500 -0.017 0.000 0.720 154 K HN 0.206 nan 8.250 nan 0.000 0.450 155 K N -0.531 119.924 120.400 0.091 0.000 2.399 155 K HA 0.109 4.431 4.320 0.003 0.000 0.204 155 K C 0.497 177.234 176.600 0.227 0.000 1.023 155 K CA 0.337 56.729 56.287 0.175 0.000 1.127 155 K CB 0.977 33.606 32.500 0.215 0.000 0.856 155 K HN 0.338 nan 8.250 nan 0.000 0.514 156 G N 1.610 110.479 108.800 0.115 0.000 2.225 156 G HA2 -0.259 3.703 3.960 0.003 0.000 0.264 156 G HA3 -0.259 3.703 3.960 0.003 0.000 0.264 156 G C 0.072 174.850 174.900 -0.203 0.000 1.060 156 G CA -0.179 44.899 45.100 -0.037 0.000 0.833 156 G HN 0.296 nan 8.290 nan 0.000 0.498 157 F N -0.382 119.524 119.950 -0.073 0.000 2.668 157 F HA 0.590 5.119 4.527 0.003 0.000 0.301 157 F C 0.863 176.603 175.800 -0.100 0.000 1.106 157 F CA -0.339 57.609 58.000 -0.087 0.000 1.289 157 F CB 0.648 39.596 39.000 -0.087 0.000 1.006 157 F HN 0.308 nan 8.300 nan 0.000 0.535 158 I N -0.357 120.228 120.570 0.024 0.000 2.785 158 I HA 0.667 4.839 4.170 0.003 0.000 0.293 158 I C -0.983 175.099 176.117 -0.059 0.000 1.446 158 I CA -0.288 60.981 61.300 -0.052 0.000 1.028 158 I CB 1.902 39.863 38.000 -0.064 0.000 1.349 158 I HN 0.066 nan 8.210 nan 0.000 0.438 159 G N 5.418 114.097 108.800 -0.201 0.000 2.386 159 G HA2 0.231 4.193 3.960 0.003 0.000 0.302 159 G HA3 0.231 4.193 3.960 0.003 0.000 0.302 159 G C -3.162 171.661 174.900 -0.129 0.000 1.629 159 G CA -0.550 44.442 45.100 -0.181 0.000 0.917 159 G HN 0.348 nan 8.290 nan 0.000 0.676 160 P HA 0.044 nan 4.420 nan 0.000 0.221 160 P C 1.606 179.049 177.300 0.237 0.000 1.145 160 P CA 1.821 65.003 63.100 0.138 0.000 0.795 160 P CB 0.338 32.113 31.700 0.125 0.000 0.775 161 G N -1.960 106.917 108.800 0.128 0.000 3.192 161 G HA2 0.172 4.134 3.960 0.003 0.000 0.239 161 G HA3 0.172 4.134 3.960 0.003 0.000 0.239 161 G C 0.945 175.861 174.900 0.026 0.000 1.084 161 G CA 0.075 45.249 45.100 0.123 0.000 0.784 161 G HN 0.179 nan 8.290 nan 0.000 0.540 162 V N -1.454 118.439 119.914 -0.035 0.000 2.950 162 V HA 0.351 4.474 4.120 0.003 0.000 0.231 162 V C -0.140 175.863 176.094 -0.151 0.000 1.205 162 V CA 0.335 62.572 62.300 -0.104 0.000 1.239 162 V CB 0.819 32.557 31.823 -0.141 0.000 1.050 162 V HN 0.080 nan 8.190 nan 0.000 0.498 163 D N -0.041 120.262 120.400 -0.162 0.000 2.861 163 D HA 0.413 5.056 4.640 0.003 0.000 0.216 163 D C -1.679 174.498 176.300 -0.206 0.000 1.323 163 D CA 0.000 53.887 54.000 -0.188 0.000 0.917 163 D CB 2.437 43.155 40.800 -0.136 0.000 1.582 163 D HN 0.012 nan 8.370 nan 0.000 0.576 164 V N 5.798 125.537 119.914 -0.291 0.000 2.304 164 V HA 0.396 4.518 4.120 0.003 0.000 0.278 164 V C -1.971 173.983 176.094 -0.232 0.000 1.018 164 V CA -1.389 60.742 62.300 -0.281 0.000 0.814 164 V CB 1.453 33.019 31.823 -0.427 0.000 1.021 164 V HN 0.400 nan 8.190 nan 0.000 0.440 165 P HA 0.662 nan 4.420 nan 0.000 0.293 165 P C -0.407 176.848 177.300 -0.076 0.000 1.298 165 P CA -0.057 62.995 63.100 -0.079 0.000 0.757 165 P CB 0.734 32.422 31.700 -0.020 0.000 1.262 166 A N -2.140 120.654 122.820 -0.043 0.000 2.452 166 A HA 0.560 4.882 4.320 0.003 0.000 0.294 166 A C -3.008 174.552 177.584 -0.041 0.000 1.010 166 A CA -0.876 51.135 52.037 -0.044 0.000 0.613 166 A CB 0.168 19.136 19.000 -0.053 0.000 1.363 166 A HN 0.287 nan 8.150 nan 0.000 0.463 167 P HA 0.598 nan 4.420 nan 0.000 0.278 167 P C -0.705 176.570 177.300 -0.042 0.000 1.258 167 P CA 0.441 63.501 63.100 -0.066 0.000 0.811 167 P CB 1.568 33.222 31.700 -0.075 0.000 1.063 168 D N -0.892 119.481 120.400 -0.046 0.000 3.561 168 D HA 0.300 4.942 4.640 0.003 0.000 0.302 168 D C -0.407 175.885 176.300 -0.012 0.000 1.417 168 D CA -0.559 53.435 54.000 -0.010 0.000 0.994 168 D CB 0.403 41.214 40.800 0.019 0.000 1.358 168 D HN 0.139 nan 8.370 nan 0.000 0.626 169 M N 1.044 120.657 119.600 0.021 0.000 2.356 169 M HA 0.135 4.617 4.480 0.003 0.000 0.348 169 M C -0.066 176.247 176.300 0.022 0.000 1.595 169 M CA 0.824 56.145 55.300 0.035 0.000 1.095 169 M CB 0.375 33.015 32.600 0.067 0.000 1.963 169 M HN 0.473 nan 8.290 nan 0.000 0.459 170 S N -0.161 115.545 115.700 0.010 0.000 2.931 170 S HA -0.117 4.355 4.470 0.003 0.000 0.271 170 S C 0.177 174.736 174.600 -0.068 0.000 1.309 170 S CA 1.253 59.465 58.200 0.021 0.000 1.181 170 S CB -1.371 61.893 63.200 0.106 0.000 1.435 170 S HN 0.955 nan 8.310 nan 0.000 0.670 171 T N -1.396 113.065 114.554 -0.155 0.000 2.901 171 T HA 0.855 5.207 4.350 0.003 0.000 0.293 171 T C 0.150 174.754 174.700 -0.159 0.000 1.084 171 T CA -0.058 61.891 62.100 -0.251 0.000 1.008 171 T CB 2.332 70.934 68.868 -0.443 0.000 1.170 171 T HN 0.925 nan 8.240 nan 0.000 0.509 172 G N -0.195 108.503 108.800 -0.169 0.000 2.578 172 G HA2 0.408 4.370 3.960 0.003 0.000 0.302 172 G HA3 0.408 4.370 3.960 0.003 0.000 0.302 172 G C 0.171 174.975 174.900 -0.160 0.000 1.243 172 G CA -0.392 44.629 45.100 -0.132 0.000 0.843 172 G HN 0.681 nan 8.290 nan 0.000 0.486 173 E N -0.468 119.650 120.200 -0.137 0.000 2.113 173 E HA -0.308 4.044 4.350 0.003 0.000 0.210 173 E C 2.409 178.863 176.600 -0.243 0.000 1.040 173 E CA 1.991 58.303 56.400 -0.147 0.000 0.847 173 E CB -0.031 29.598 29.700 -0.118 0.000 0.755 173 E HN 0.419 nan 8.360 nan 0.000 0.459 174 R N 0.542 120.843 120.500 -0.331 0.000 2.082 174 R HA -0.188 4.154 4.340 0.003 0.000 0.234 174 R C 2.266 178.003 176.300 -0.939 0.000 1.136 174 R CA 2.043 57.777 56.100 -0.609 0.000 0.935 174 R CB -0.163 29.778 30.300 -0.599 0.000 0.842 174 R HN 0.166 nan 8.270 nan 0.000 0.430 175 E N 0.502 120.295 120.200 -0.679 0.000 2.110 175 E HA -0.222 4.130 4.350 0.003 0.000 0.193 175 E C 2.012 178.522 176.600 -0.150 0.000 0.988 175 E CA 1.048 57.225 56.400 -0.372 0.000 0.804 175 E CB -0.356 29.263 29.700 -0.135 0.000 0.745 175 E HN 0.402 nan 8.360 nan 0.000 0.458 176 M N 1.145 120.646 119.600 -0.164 0.000 2.213 176 M HA -0.048 4.434 4.480 0.003 0.000 0.263 176 M C 2.382 178.660 176.300 -0.036 0.000 1.062 176 M CA 0.991 56.252 55.300 -0.064 0.000 1.105 176 M CB -1.205 31.356 32.600 -0.065 0.000 1.385 176 M HN 0.077 nan 8.290 nan 0.000 0.417 177 S N -0.426 115.192 115.700 -0.137 0.000 2.356 177 S HA -0.138 4.334 4.470 0.003 0.000 0.223 177 S C 1.678 176.338 174.600 0.101 0.000 1.032 177 S CA 0.999 59.161 58.200 -0.063 0.000 1.005 177 S CB -0.150 62.950 63.200 -0.166 0.000 0.867 177 S HN 0.510 nan 8.310 nan 0.000 0.449 178 W N 1.535 122.876 121.300 0.069 0.000 2.358 178 W HA 0.018 4.680 4.660 0.003 0.000 0.303 178 W C 2.133 178.700 176.519 0.080 0.000 1.208 178 W CA 0.041 57.432 57.345 0.076 0.000 1.274 178 W CB -1.381 28.131 29.460 0.086 0.000 1.138 178 W HN 0.362 nan 8.180 nan 0.000 0.515 179 I N 0.331 121.072 120.570 0.284 0.000 2.179 179 I HA -0.285 3.887 4.170 0.003 0.000 0.242 179 I C 2.578 178.792 176.117 0.163 0.000 1.088 179 I CA 1.709 63.128 61.300 0.198 0.000 1.357 179 I CB -0.926 37.157 38.000 0.138 0.000 1.051 179 I HN -0.153 nan 8.210 nan 0.000 0.409 180 A N 0.198 123.099 122.820 0.136 0.000 1.930 180 A HA -0.272 4.050 4.320 0.003 0.000 0.217 180 A C 1.970 179.623 177.584 0.115 0.000 1.175 180 A CA 2.189 54.294 52.037 0.114 0.000 0.627 180 A CB -0.643 18.436 19.000 0.131 0.000 0.815 180 A HN 0.470 nan 8.150 nan 0.000 0.443 181 D N -0.985 119.509 120.400 0.157 0.000 2.123 181 D HA -0.148 4.494 4.640 0.003 0.000 0.200 181 D C 2.102 178.464 176.300 0.103 0.000 0.976 181 D CA 2.158 56.245 54.000 0.144 0.000 0.831 181 D CB -0.146 40.765 40.800 0.185 0.000 0.974 181 D HN 0.395 nan 8.370 nan 0.000 0.469 182 T N -2.111 112.515 114.554 0.120 0.000 2.951 182 T HA -0.187 4.165 4.350 0.003 0.000 0.268 182 T C 1.978 176.703 174.700 0.041 0.000 1.073 182 T CA 0.934 63.075 62.100 0.068 0.000 1.134 182 T CB -0.743 68.163 68.868 0.064 0.000 0.884 182 T HN 0.313 nan 8.240 nan 0.000 0.479 183 Y N 1.809 122.097 120.300 -0.020 0.000 2.114 183 Y HA 0.103 4.655 4.550 0.003 0.000 0.284 183 Y C 2.737 178.593 175.900 -0.074 0.000 1.143 183 Y CA 1.470 59.543 58.100 -0.045 0.000 1.135 183 Y CB -0.824 37.608 38.460 -0.047 0.000 0.980 183 Y HN 0.305 nan 8.280 nan 0.000 0.499 184 A N -1.017 121.818 122.820 0.024 0.000 1.933 184 A HA -0.151 4.171 4.320 0.003 0.000 0.218 184 A C 2.217 179.755 177.584 -0.076 0.000 1.175 184 A CA 1.936 53.908 52.037 -0.109 0.000 0.628 184 A CB -0.954 17.827 19.000 -0.366 0.000 0.814 184 A HN 0.444 nan 8.150 nan 0.000 0.444 185 S N -1.162 114.510 115.700 -0.046 0.000 2.603 185 S HA 0.122 4.594 4.470 0.003 0.000 0.220 185 S C 0.986 175.521 174.600 -0.109 0.000 0.967 185 S CA 0.866 59.045 58.200 -0.035 0.000 0.920 185 S CB 0.052 63.243 63.200 -0.014 0.000 0.773 185 S HN 0.656 nan 8.310 nan 0.000 0.529 186 T N 1.352 115.813 114.554 -0.155 0.000 1.832 186 T HA 0.277 4.629 4.350 0.003 0.000 0.171 186 T C 1.566 176.125 174.700 -0.235 0.000 0.718 186 T CA -0.442 61.548 62.100 -0.184 0.000 0.980 186 T CB -0.282 68.489 68.868 -0.162 0.000 3.173 186 T HN -0.010 nan 8.240 nan 0.000 0.399 187 I N 1.555 121.921 120.570 -0.340 0.000 2.181 187 I HA -0.120 4.052 4.170 0.003 0.000 0.247 187 I C 2.229 178.137 176.117 -0.349 0.000 1.081 187 I CA 2.016 63.101 61.300 -0.358 0.000 1.340 187 I CB -1.840 35.850 38.000 -0.516 0.000 1.036 187 I HN 0.579 nan 8.210 nan 0.000 0.417 188 G N -0.612 107.865 108.800 -0.538 0.000 3.448 188 G HA2 -0.070 3.892 3.960 0.003 0.000 0.261 188 G HA3 -0.070 3.892 3.960 0.003 0.000 0.261 188 G C 1.319 176.152 174.900 -0.112 0.000 1.173 188 G CA -0.200 44.753 45.100 -0.245 0.000 0.835 188 G HN 0.485 nan 8.290 nan 0.000 0.534 189 H N -0.290 118.618 119.070 -0.269 0.000 2.489 189 H HA -0.054 4.504 4.556 0.003 0.000 0.293 189 H C 0.625 175.679 175.328 -0.456 0.000 1.066 189 H CA 0.997 56.815 56.048 -0.382 0.000 1.305 189 H CB 0.307 29.749 29.762 -0.534 0.000 1.386 189 H HN 0.557 nan 8.280 nan 0.000 0.551 190 Y N -0.205 120.053 120.300 -0.071 0.000 2.507 190 Y HA 0.113 4.665 4.550 0.003 0.000 0.254 190 Y C 0.192 176.059 175.900 -0.054 0.000 1.171 190 Y CA -0.531 57.510 58.100 -0.099 0.000 1.238 190 Y CB 0.749 39.192 38.460 -0.028 0.000 1.148 190 Y HN 0.059 nan 8.280 nan 0.000 0.525 191 D N 1.313 121.754 120.400 0.069 0.000 2.359 191 D HA 0.061 4.703 4.640 0.003 0.000 0.230 191 D C 1.050 177.396 176.300 0.076 0.000 1.118 191 D CA 0.006 54.058 54.000 0.088 0.000 0.844 191 D CB 0.841 41.714 40.800 0.122 0.000 1.059 191 D HN 0.325 nan 8.370 nan 0.000 0.493 192 I N 3.596 124.202 120.570 0.059 0.000 2.502 192 I HA -0.252 3.920 4.170 0.003 0.000 0.258 192 I C 0.583 176.795 176.117 0.158 0.000 1.172 192 I CA 0.940 62.269 61.300 0.048 0.000 1.430 192 I CB 0.202 38.190 38.000 -0.019 0.000 1.086 192 I HN 0.260 nan 8.210 nan 0.000 0.440 193 N N 0.532 119.318 118.700 0.143 0.000 2.321 193 N HA 0.228 4.970 4.740 0.003 0.000 0.242 193 N C 1.309 176.894 175.510 0.126 0.000 1.141 193 N CA 0.641 53.772 53.050 0.136 0.000 0.864 193 N CB 0.695 39.213 38.487 0.052 0.000 1.100 193 N HN 0.303 nan 8.380 nan 0.000 0.510 194 A N 0.063 122.975 122.820 0.153 0.000 1.940 194 A HA -0.192 4.130 4.320 0.003 0.000 0.219 194 A C 1.500 179.106 177.584 0.036 0.000 1.176 194 A CA 1.443 53.570 52.037 0.151 0.000 0.631 194 A CB -0.605 18.442 19.000 0.079 0.000 0.814 194 A HN 0.359 nan 8.150 nan 0.000 0.446 195 H N -1.070 118.057 119.070 0.095 0.000 2.555 195 H HA 0.352 4.910 4.556 0.004 0.000 0.269 195 H C 1.730 177.068 175.328 0.018 0.000 0.988 195 H CA 0.658 56.741 56.048 0.059 0.000 1.178 195 H CB 0.081 29.872 29.762 0.049 0.000 1.373 195 H HN 0.500 nan 8.280 nan 0.000 0.588 196 A N 0.456 123.326 122.820 0.083 0.000 2.411 196 A HA 0.056 4.379 4.320 0.003 0.000 0.251 196 A C 1.835 179.492 177.584 0.121 0.000 1.317 196 A CA 0.320 52.400 52.037 0.071 0.000 0.904 196 A CB -1.107 17.832 19.000 -0.102 0.000 0.993 196 A HN 0.710 nan 8.150 nan 0.000 0.504 197 C N -2.479 116.794 119.300 -0.044 0.000 2.618 197 C HA 0.532 4.994 4.460 0.003 0.000 0.264 197 C C 0.663 175.553 174.990 -0.168 0.000 1.334 197 C CA 0.067 58.937 59.018 -0.247 0.000 1.731 197 C CB -1.506 25.770 27.740 -0.774 0.000 1.852 197 C HN 0.385 nan 8.230 nan 0.000 0.566 198 V N 0.770 120.656 119.914 -0.046 0.000 3.178 198 V HA 0.719 4.841 4.120 0.003 0.000 0.302 198 V C -0.429 175.680 176.094 0.025 0.000 1.262 198 V CA 0.649 62.929 62.300 -0.033 0.000 1.030 198 V CB 2.507 34.313 31.823 -0.028 0.000 1.074 198 V HN 0.611 nan 8.190 nan 0.000 0.438 199 T N 0.315 114.872 114.554 0.006 0.000 2.888 199 T HA 0.750 5.102 4.350 0.003 0.000 0.288 199 T C 0.734 175.437 174.700 0.005 0.000 1.063 199 T CA -0.078 62.043 62.100 0.034 0.000 1.010 199 T CB 1.454 70.354 68.868 0.053 0.000 1.214 199 T HN 2.499 nan 8.240 nan 0.000 0.533 200 G N 0.664 109.470 108.800 0.011 0.000 2.147 200 G HA2 -0.214 3.748 3.960 0.003 0.000 0.244 200 G HA3 -0.214 3.748 3.960 0.003 0.000 0.244 200 G C -0.102 174.783 174.900 -0.024 0.000 1.005 200 G CA 0.226 45.318 45.100 -0.014 0.000 0.713 200 G HN 0.892 nan 8.290 nan 0.000 0.515 201 K N 0.631 121.030 120.400 -0.002 0.000 2.258 201 K HA 0.387 4.710 4.320 0.003 0.000 0.264 201 K C -2.086 174.505 176.600 -0.015 0.000 1.007 201 K CA -1.550 54.734 56.287 -0.005 0.000 0.941 201 K CB 0.572 33.090 32.500 0.030 0.000 0.966 201 K HN 0.069 nan 8.250 nan 0.000 0.480 202 P HA -0.031 nan 4.420 nan 0.000 0.270 202 P C 0.754 178.050 177.300 -0.006 0.000 1.223 202 P CA -0.164 62.920 63.100 -0.026 0.000 0.785 202 P CB 0.375 32.056 31.700 -0.033 0.000 0.923 203 I N 0.730 121.299 120.570 -0.002 0.000 2.335 203 I HA -0.207 3.965 4.170 0.003 0.000 0.251 203 I C 1.987 178.108 176.117 0.007 0.000 1.129 203 I CA 2.130 63.437 61.300 0.011 0.000 1.402 203 I CB -1.782 36.232 38.000 0.024 0.000 1.069 203 I HN 0.390 nan 8.210 nan 0.000 0.424 204 S N 0.799 116.501 115.700 0.004 0.000 2.474 204 S HA -0.130 4.342 4.470 0.003 0.000 0.235 204 S C 1.504 176.099 174.600 -0.009 0.000 0.997 204 S CA 0.650 58.851 58.200 0.001 0.000 0.949 204 S CB -0.197 63.007 63.200 0.007 0.000 0.766 204 S HN 0.531 nan 8.310 nan 0.000 0.517 205 Q N 0.312 120.110 119.800 -0.003 0.000 2.179 205 Q HA 0.363 4.705 4.340 0.003 0.000 0.213 205 Q C 1.031 177.026 176.000 -0.009 0.000 0.833 205 Q CA 0.528 56.331 55.803 0.001 0.000 0.990 205 Q CB 0.860 29.625 28.738 0.045 0.000 1.132 205 Q HN 0.755 nan 8.270 nan 0.000 0.493 206 G N 0.232 109.022 108.800 -0.018 0.000 2.159 206 G HA2 -0.164 3.798 3.960 0.003 0.000 0.170 206 G HA3 -0.164 3.798 3.960 0.003 0.000 0.170 206 G C 0.438 175.347 174.900 0.016 0.000 1.007 206 G CA -0.406 44.685 45.100 -0.015 0.000 0.672 206 G HN 0.516 nan 8.290 nan 0.000 0.507 207 G N -0.692 108.120 108.800 0.020 0.000 2.621 207 G HA2 0.593 4.555 3.960 0.003 0.000 0.271 207 G HA3 0.593 4.555 3.960 0.003 0.000 0.271 207 G C -0.073 174.853 174.900 0.044 0.000 1.236 207 G CA -0.067 45.051 45.100 0.030 0.000 0.958 207 G HN 0.885 nan 8.290 nan 0.000 0.512 208 I N -1.478 119.126 120.570 0.058 0.000 2.740 208 I HA 0.338 4.511 4.170 0.003 0.000 0.303 208 I C -0.054 176.118 176.117 0.092 0.000 1.044 208 I CA -1.165 60.188 61.300 0.090 0.000 1.064 208 I CB 2.058 40.132 38.000 0.123 0.000 1.249 208 I HN 0.687 nan 8.210 nan 0.000 0.433 209 H N 5.463 124.551 119.070 0.030 0.000 3.157 209 H HA 0.198 4.756 4.556 0.003 0.000 0.299 209 H C 1.001 176.359 175.328 0.050 0.000 0.961 209 H CA 1.613 57.676 56.048 0.025 0.000 1.428 209 H CB 0.340 30.097 29.762 -0.010 0.000 1.459 209 H HN 0.805 nan 8.280 nan 0.000 0.566 210 G N 3.974 112.520 108.800 -0.422 0.000 2.179 210 G HA2 -0.409 3.553 3.960 0.003 0.000 0.260 210 G HA3 -0.409 3.553 3.960 0.003 0.000 0.260 210 G C 1.481 176.340 174.900 -0.069 0.000 0.977 210 G CA 0.750 45.715 45.100 -0.225 0.000 0.641 210 G HN 0.719 nan 8.290 nan 0.000 0.533 211 R N 0.838 121.313 120.500 -0.042 0.000 2.091 211 R HA 0.091 4.433 4.340 0.003 0.000 0.238 211 R C 2.431 178.691 176.300 -0.067 0.000 1.136 211 R CA 2.333 58.420 56.100 -0.021 0.000 0.959 211 R CB -0.678 29.622 30.300 -0.000 0.000 0.856 211 R HN 0.738 nan 8.270 nan 0.000 0.437 212 I N 0.234 120.743 120.570 -0.101 0.000 2.264 212 I HA -0.256 3.916 4.170 0.003 0.000 0.248 212 I C 1.256 177.233 176.117 -0.233 0.000 1.111 212 I CA 2.069 63.294 61.300 -0.125 0.000 1.382 212 I CB -0.132 37.803 38.000 -0.108 0.000 1.060 212 I HN 0.435 nan 8.210 nan 0.000 0.418 213 S N -0.025 115.461 115.700 -0.356 0.000 2.557 213 S HA 0.361 4.833 4.470 0.003 0.000 0.223 213 S C 1.761 176.272 174.600 -0.149 0.000 0.969 213 S CA 0.064 57.918 58.200 -0.576 0.000 0.927 213 S CB 0.294 63.060 63.200 -0.723 0.000 0.806 213 S HN 0.426 nan 8.310 nan 0.000 0.489 214 A N 2.190 124.957 122.820 -0.089 0.000 1.933 214 A HA -0.049 4.274 4.320 0.003 0.000 0.218 214 A C 2.391 179.957 177.584 -0.029 0.000 1.175 214 A CA 2.034 54.053 52.037 -0.031 0.000 0.628 214 A CB -1.529 17.462 19.000 -0.015 0.000 0.814 214 A HN 0.643 nan 8.150 nan 0.000 0.444 215 T N -1.516 113.025 114.554 -0.022 0.000 2.942 215 T HA 0.097 4.450 4.350 0.003 0.000 0.265 215 T C 1.882 176.592 174.700 0.017 0.000 1.062 215 T CA 1.751 63.843 62.100 -0.013 0.000 1.139 215 T CB -0.589 68.272 68.868 -0.011 0.000 0.883 215 T HN 0.394 nan 8.240 nan 0.000 0.468 216 G N 1.335 110.179 108.800 0.074 0.000 2.459 216 G HA2 -0.260 3.702 3.960 0.003 0.000 0.217 216 G HA3 -0.260 3.702 3.960 0.003 0.000 0.217 216 G C 1.776 176.732 174.900 0.094 0.000 1.183 216 G CA 0.878 46.080 45.100 0.169 0.000 0.776 216 G HN 0.558 nan 8.290 nan 0.000 0.552 217 R N 0.457 120.904 120.500 -0.089 0.000 2.159 217 R HA -0.039 4.303 4.340 0.003 0.000 0.237 217 R C 2.612 178.856 176.300 -0.094 0.000 1.131 217 R CA 1.458 57.272 56.100 -0.476 0.000 0.982 217 R CB -0.503 29.448 30.300 -0.581 0.000 0.868 217 R HN 0.363 nan 8.270 nan 0.000 0.453 218 G N -0.513 108.279 108.800 -0.014 0.000 2.453 218 G HA2 -0.111 3.851 3.960 0.003 0.000 0.215 218 G HA3 -0.111 3.851 3.960 0.003 0.000 0.215 218 G C 1.337 176.222 174.900 -0.025 0.000 1.147 218 G CA 0.282 45.389 45.100 0.012 0.000 0.802 218 G HN 0.177 nan 8.290 nan 0.000 0.535 219 V N 0.669 120.573 119.914 -0.017 0.000 2.343 219 V HA -0.153 3.969 4.120 0.003 0.000 0.247 219 V C 2.315 178.416 176.094 0.012 0.000 1.051 219 V CA 1.908 64.199 62.300 -0.015 0.000 1.036 219 V CB -0.586 31.245 31.823 0.013 0.000 0.654 219 V HN 0.422 nan 8.190 nan 0.000 0.451 220 F N 1.027 120.900 119.950 -0.129 0.000 2.102 220 F HA -0.224 4.305 4.527 0.004 0.000 0.298 220 F C 2.308 178.019 175.800 -0.148 0.000 1.105 220 F CA 2.288 60.168 58.000 -0.200 0.000 1.239 220 F CB -0.608 38.169 39.000 -0.371 0.000 0.991 220 F HN 0.273 nan 8.300 nan 0.000 0.474 221 H N -0.601 118.302 119.070 -0.280 0.000 2.421 221 H HA -0.002 4.556 4.556 0.004 0.000 0.298 221 H C 2.473 177.686 175.328 -0.192 0.000 1.087 221 H CA 1.171 57.018 56.048 -0.335 0.000 1.330 221 H CB -0.686 29.005 29.762 -0.117 0.000 1.388 221 H HN 0.447 nan 8.280 nan 0.000 0.526 222 G N 0.594 109.410 108.800 0.026 0.000 2.464 222 G HA2 -0.216 3.746 3.960 0.003 0.000 0.214 222 G HA3 -0.216 3.746 3.960 0.003 0.000 0.214 222 G C 1.640 176.685 174.900 0.241 0.000 1.218 222 G CA 0.965 46.181 45.100 0.194 0.000 0.794 222 G HN 0.294 nan 8.290 nan 0.000 0.542 223 I N 0.825 121.453 120.570 0.096 0.000 2.113 223 I HA -0.284 3.888 4.170 0.003 0.000 0.242 223 I C 2.709 178.822 176.117 -0.007 0.000 1.064 223 I CA 1.922 63.271 61.300 0.082 0.000 1.320 223 I CB -0.304 37.762 38.000 0.110 0.000 1.028 223 I HN 0.358 nan 8.210 nan 0.000 0.406 224 E N 1.146 121.257 120.200 -0.148 0.000 2.118 224 E HA -0.264 4.088 4.350 0.003 0.000 0.195 224 E C 1.864 178.338 176.600 -0.211 0.000 0.992 224 E CA 1.377 57.604 56.400 -0.289 0.000 0.804 224 E CB -0.051 29.309 29.700 -0.566 0.000 0.741 224 E HN 0.501 nan 8.360 nan 0.000 0.458 225 N N -0.723 117.896 118.700 -0.135 0.000 2.309 225 N HA -0.114 4.628 4.740 0.003 0.000 0.182 225 N C 1.368 176.641 175.510 -0.395 0.000 1.018 225 N CA 0.987 53.894 53.050 -0.238 0.000 0.876 225 N CB -0.052 38.282 38.487 -0.256 0.000 0.972 225 N HN 0.218 nan 8.380 nan 0.000 0.434 226 F N 0.428 120.287 119.950 -0.152 0.000 2.315 226 F HA 0.194 4.723 4.527 0.003 0.000 0.284 226 F C 2.103 177.816 175.800 -0.145 0.000 1.049 226 F CA -0.329 57.570 58.000 -0.169 0.000 1.323 226 F CB -0.443 38.416 39.000 -0.236 0.000 1.113 226 F HN -0.186 nan 8.300 nan 0.000 0.544 227 I N 0.661 121.209 120.570 -0.038 0.000 2.597 227 I HA -0.313 3.859 4.170 0.003 0.000 0.262 227 I C 1.141 177.144 176.117 -0.190 0.000 1.194 227 I CA 1.412 62.599 61.300 -0.187 0.000 1.437 227 I CB -0.341 37.353 38.000 -0.511 0.000 1.096 227 I HN 0.119 nan 8.210 nan 0.000 0.451 228 N N 0.350 118.954 118.700 -0.161 0.000 2.275 228 N HA 0.076 4.818 4.740 0.003 0.000 0.236 228 N C -0.368 175.101 175.510 -0.070 0.000 1.154 228 N CA 0.101 53.075 53.050 -0.126 0.000 0.866 228 N CB 0.350 38.754 38.487 -0.138 0.000 1.093 228 N HN 0.208 nan 8.380 nan 0.000 0.515 229 E N 0.295 120.480 120.200 -0.025 0.000 2.346 229 E HA 0.498 4.851 4.350 0.003 0.000 0.239 229 E C 0.676 177.306 176.600 0.049 0.000 0.943 229 E CA -0.496 55.914 56.400 0.017 0.000 0.751 229 E CB 0.633 30.370 29.700 0.062 0.000 1.241 229 E HN 0.119 nan 8.360 nan 0.000 0.423 230 A N 3.168 125.988 122.820 0.000 0.000 1.909 230 A HA -0.339 3.983 4.320 0.003 0.000 0.221 230 A C 2.164 179.733 177.584 -0.026 0.000 1.223 230 A CA 2.811 54.842 52.037 -0.011 0.000 0.658 230 A CB -1.228 17.758 19.000 -0.024 0.000 0.831 230 A HN 0.769 nan 8.150 nan 0.000 0.462 231 S N -1.232 114.418 115.700 -0.083 0.000 2.380 231 S HA -0.288 4.184 4.470 0.003 0.000 0.229 231 S C 1.877 176.351 174.600 -0.209 0.000 1.043 231 S CA 1.934 60.022 58.200 -0.185 0.000 1.038 231 S CB -0.948 62.068 63.200 -0.306 0.000 0.872 231 S HN 0.588 nan 8.310 nan 0.000 0.456 232 Y N 1.277 121.586 120.300 0.014 0.000 2.200 232 Y HA 0.141 4.693 4.550 0.003 0.000 0.290 232 Y C 2.826 178.736 175.900 0.016 0.000 1.137 232 Y CA 1.033 59.154 58.100 0.036 0.000 1.163 232 Y CB -0.502 38.020 38.460 0.103 0.000 0.988 232 Y HN 0.207 nan 8.280 nan 0.000 0.518 233 M N -0.701 118.982 119.600 0.140 0.000 2.358 233 M HA -0.165 4.317 4.480 0.003 0.000 0.264 233 M C 2.047 178.371 176.300 0.039 0.000 1.064 233 M CA 1.060 56.402 55.300 0.070 0.000 1.093 233 M CB -1.270 31.352 32.600 0.036 0.000 1.401 233 M HN 0.154 nan 8.290 nan 0.000 0.440 234 S N 1.185 116.896 115.700 0.019 0.000 2.335 234 S HA -0.061 4.411 4.470 0.003 0.000 0.216 234 S C 1.909 176.516 174.600 0.011 0.000 1.032 234 S CA 1.010 59.212 58.200 0.002 0.000 1.000 234 S CB -0.226 62.960 63.200 -0.023 0.000 0.928 234 S HN 0.323 nan 8.310 nan 0.000 0.434 235 I N 1.877 122.453 120.570 0.010 0.000 2.290 235 I HA -0.194 3.978 4.170 0.003 0.000 0.253 235 I C 1.900 178.039 176.117 0.036 0.000 1.112 235 I CA 1.425 62.738 61.300 0.023 0.000 1.377 235 I CB -1.586 36.437 38.000 0.039 0.000 1.060 235 I HN 0.279 nan 8.210 nan 0.000 0.428 236 L N -0.038 121.211 121.223 0.044 0.000 2.477 236 L HA 0.204 4.546 4.340 0.003 0.000 0.220 236 L C 1.335 178.223 176.870 0.030 0.000 1.106 236 L CA 0.533 55.396 54.840 0.039 0.000 0.851 236 L CB -0.445 41.640 42.059 0.042 0.000 0.994 236 L HN 0.452 nan 8.230 nan 0.000 0.462 237 G N 1.466 110.282 108.800 0.026 0.000 2.351 237 G HA2 -0.275 3.687 3.960 0.003 0.000 0.297 237 G HA3 -0.275 3.687 3.960 0.003 0.000 0.297 237 G C -0.209 174.705 174.900 0.023 0.000 1.054 237 G CA 0.273 45.386 45.100 0.022 0.000 1.123 237 G HN 0.246 nan 8.290 nan 0.000 0.512 238 M N -0.648 118.966 119.600 0.022 0.000 2.691 238 M HA 0.574 5.057 4.480 0.003 0.000 0.293 238 M C 0.208 176.517 176.300 0.015 0.000 1.259 238 M CA -0.811 54.502 55.300 0.021 0.000 0.827 238 M CB 2.392 35.004 32.600 0.021 0.000 1.753 238 M HN 0.219 nan 8.290 nan 0.000 0.465 239 T N 1.668 116.230 114.554 0.014 0.000 2.767 239 T HA 0.491 4.843 4.350 0.003 0.000 0.284 239 T C -2.578 172.117 174.700 -0.008 0.000 0.973 239 T CA -1.723 60.382 62.100 0.008 0.000 0.996 239 T CB 0.793 69.670 68.868 0.016 0.000 0.927 239 T HN 0.200 nan 8.240 nan 0.000 0.456 240 P HA 0.390 nan 4.420 nan 0.000 0.267 240 P C 0.363 177.627 177.300 -0.060 0.000 1.195 240 P CA 0.926 63.997 63.100 -0.048 0.000 0.773 240 P CB 0.148 31.828 31.700 -0.033 0.000 0.837 241 G N 0.538 109.253 108.800 -0.141 0.000 2.619 241 G HA2 -0.180 3.783 3.960 0.003 0.000 0.686 241 G HA3 -0.180 3.783 3.960 0.003 0.000 0.686 241 G C -0.182 174.629 174.900 -0.150 0.000 1.256 241 G CA -0.817 44.208 45.100 -0.125 0.000 0.826 241 G HN 0.271 nan 8.290 nan 0.000 0.619 242 F N 1.732 121.749 119.950 0.113 0.000 2.754 242 F HA 0.251 4.780 4.527 0.003 0.000 0.297 242 F C 2.688 178.564 175.800 0.126 0.000 1.122 242 F CA 1.278 59.360 58.000 0.136 0.000 1.400 242 F CB 0.025 39.151 39.000 0.211 0.000 1.117 242 F HN 0.731 nan 8.300 nan 0.000 0.587 243 G N 0.615 109.568 108.800 0.255 0.000 2.505 243 G HA2 -0.308 3.654 3.960 0.003 0.000 0.220 243 G HA3 -0.308 3.654 3.960 0.003 0.000 0.220 243 G C 1.320 176.303 174.900 0.138 0.000 1.145 243 G CA 1.614 46.818 45.100 0.174 0.000 0.761 243 G HN 0.464 nan 8.290 nan 0.000 0.571 244 D N -0.700 119.776 120.400 0.126 0.000 2.398 244 D HA 0.148 4.790 4.640 0.003 0.000 0.210 244 D C 0.528 176.901 176.300 0.121 0.000 1.094 244 D CA -0.086 53.974 54.000 0.100 0.000 0.839 244 D CB 0.287 41.130 40.800 0.072 0.000 0.963 244 D HN 0.037 nan 8.370 nan 0.000 0.506 245 K N 0.327 120.832 120.400 0.175 0.000 2.126 245 K HA 0.456 4.778 4.320 0.003 0.000 0.257 245 K C -0.154 176.585 176.600 0.232 0.000 1.007 245 K CA -0.166 56.242 56.287 0.201 0.000 0.928 245 K CB 1.493 34.139 32.500 0.244 0.000 1.013 245 K HN -0.131 nan 8.250 nan 0.000 0.473 246 T N 1.476 116.162 114.554 0.221 0.000 2.893 246 T HA 0.758 5.110 4.350 0.003 0.000 0.291 246 T C -1.662 173.207 174.700 0.282 0.000 1.028 246 T CA -0.707 61.506 62.100 0.187 0.000 0.995 246 T CB 0.235 69.158 68.868 0.092 0.000 1.051 246 T HN 0.406 nan 8.240 nan 0.000 0.470 247 F N 2.249 122.247 119.950 0.081 0.000 2.686 247 F HA 0.863 5.392 4.527 0.004 0.000 0.311 247 F C -1.578 174.255 175.800 0.056 0.000 1.128 247 F CA -1.165 56.881 58.000 0.076 0.000 0.946 247 F CB 0.912 39.973 39.000 0.101 0.000 1.336 247 F HN 0.485 nan 8.300 nan 0.000 0.457 248 V N 2.090 122.107 119.914 0.172 0.000 3.040 248 V HA 0.923 5.045 4.120 0.003 0.000 0.312 248 V C -1.891 174.346 176.094 0.239 0.000 1.115 248 V CA -0.475 61.858 62.300 0.056 0.000 0.998 248 V CB 2.043 33.880 31.823 0.022 0.000 1.042 248 V HN 1.459 nan 8.190 nan 0.000 0.433 249 V N 4.888 124.900 119.914 0.163 0.000 2.686 249 V HA 0.587 4.709 4.120 0.003 0.000 0.306 249 V C -0.902 175.268 176.094 0.128 0.000 1.065 249 V CA -0.354 62.062 62.300 0.194 0.000 0.894 249 V CB 1.792 33.783 31.823 0.280 0.000 1.004 249 V HN 1.139 nan 8.190 nan 0.000 0.424 250 Q N 4.476 124.346 119.800 0.117 0.000 2.331 250 Q HA 0.633 4.975 4.340 0.003 0.000 0.257 250 Q C -0.053 176.015 176.000 0.114 0.000 0.957 250 Q CA 0.403 56.266 55.803 0.100 0.000 0.923 250 Q CB 1.162 29.950 28.738 0.083 0.000 1.212 250 Q HN 1.975 nan 8.270 nan 0.000 0.443 251 G N 3.511 112.388 108.800 0.128 0.000 3.338 251 G HA2 -0.225 3.738 3.960 0.003 0.000 0.686 251 G HA3 -0.225 3.738 3.960 0.003 0.000 0.686 251 G C -1.162 173.865 174.900 0.211 0.000 1.053 251 G CA -0.615 44.570 45.100 0.141 0.000 0.852 251 G HN 0.608 nan 8.290 nan 0.000 0.545 252 F N 3.960 123.923 119.950 0.022 0.000 2.893 252 F HA 0.561 5.090 4.527 0.004 0.000 0.340 252 F C 1.125 176.926 175.800 0.000 0.000 1.300 252 F CA 0.040 58.041 58.000 0.000 0.000 1.227 252 F CB 0.070 39.058 39.000 -0.020 0.000 1.044 252 F HN 0.747 nan 8.300 nan 0.000 0.512 253 G N 0.692 109.462 108.800 -0.050 0.000 2.630 253 G HA2 0.009 3.971 3.960 0.003 0.000 0.223 253 G HA3 0.009 3.971 3.960 0.003 0.000 0.223 253 G C 0.737 175.549 174.900 -0.147 0.000 1.434 253 G CA -0.376 44.672 45.100 -0.086 0.000 1.057 253 G HN 0.356 nan 8.290 nan 0.000 0.570 254 N N -1.056 117.614 118.700 -0.049 0.000 2.309 254 N HA -0.095 4.647 4.740 0.003 0.000 0.182 254 N C 2.056 177.624 175.510 0.097 0.000 1.018 254 N CA 0.992 54.061 53.050 0.031 0.000 0.876 254 N CB 0.159 38.673 38.487 0.044 0.000 0.972 254 N HN 0.207 nan 8.380 nan 0.000 0.434 255 V N -0.568 119.373 119.914 0.045 0.000 2.992 255 V HA 0.250 4.372 4.120 0.003 0.000 0.250 255 V C 1.836 177.966 176.094 0.060 0.000 1.090 255 V CA 1.394 63.735 62.300 0.069 0.000 1.101 255 V CB -0.499 31.356 31.823 0.053 0.000 0.743 255 V HN 0.219 nan 8.190 nan 0.000 0.468 256 G N 0.868 109.681 108.800 0.021 0.000 2.434 256 G HA2 -0.242 3.720 3.960 0.003 0.000 0.214 256 G HA3 -0.242 3.720 3.960 0.003 0.000 0.214 256 G C 1.473 176.348 174.900 -0.041 0.000 1.202 256 G CA 1.256 46.385 45.100 0.048 0.000 0.788 256 G HN 0.550 nan 8.290 nan 0.000 0.539 257 L N 0.191 121.178 121.223 -0.392 0.000 2.081 257 L HA -0.097 4.246 4.340 0.003 0.000 0.212 257 L C 2.428 179.061 176.870 -0.395 0.000 1.080 257 L CA 2.283 56.698 54.840 -0.708 0.000 0.754 257 L CB -0.860 40.508 42.059 -1.151 0.000 0.893 257 L HN 0.404 nan 8.230 nan 0.000 0.433 258 H N -1.896 117.111 119.070 -0.105 0.000 2.547 258 H HA 0.148 4.706 4.556 0.004 0.000 0.272 258 H C 2.224 177.617 175.328 0.109 0.000 0.971 258 H CA 0.803 56.832 56.048 -0.032 0.000 1.245 258 H CB 0.206 30.003 29.762 0.059 0.000 1.440 258 H HN 0.315 nan 8.280 nan 0.000 0.540 259 S N 0.512 116.331 115.700 0.198 0.000 2.368 259 S HA -0.207 4.265 4.470 0.003 0.000 0.225 259 S C 2.113 176.778 174.600 0.108 0.000 1.030 259 S CA 1.273 59.567 58.200 0.157 0.000 0.999 259 S CB -0.161 63.095 63.200 0.095 0.000 0.844 259 S HN 0.404 nan 8.310 nan 0.000 0.459 260 M N 1.545 121.247 119.600 0.169 0.000 2.080 260 M HA -0.172 4.310 4.480 0.003 0.000 0.260 260 M C 2.187 178.589 176.300 0.169 0.000 1.068 260 M CA 1.532 57.014 55.300 0.305 0.000 1.109 260 M CB -0.143 32.650 32.600 0.322 0.000 1.342 260 M HN 0.141 nan 8.290 nan 0.000 0.405 261 R N -0.885 119.606 120.500 -0.016 0.000 2.083 261 R HA -0.198 4.144 4.340 0.003 0.000 0.237 261 R C 1.950 178.140 176.300 -0.183 0.000 1.137 261 R CA 2.280 58.280 56.100 -0.168 0.000 0.951 261 R CB -0.718 29.354 30.300 -0.381 0.000 0.851 261 R HN 0.513 nan 8.270 nan 0.000 0.434 262 Y N 0.410 120.676 120.300 -0.056 0.000 2.314 262 Y HA -0.080 4.472 4.550 0.004 0.000 0.293 262 Y C 2.212 177.914 175.900 -0.330 0.000 1.129 262 Y CA 0.634 58.584 58.100 -0.249 0.000 1.201 262 Y CB -0.082 38.134 38.460 -0.406 0.000 0.999 262 Y HN -0.023 nan 8.280 nan 0.000 0.541 263 L N -1.025 120.146 121.223 -0.086 0.000 2.044 263 L HA -0.230 4.112 4.340 0.003 0.000 0.205 263 L C 2.613 179.502 176.870 0.032 0.000 1.075 263 L CA 1.367 56.091 54.840 -0.194 0.000 0.747 263 L CB -0.710 41.094 42.059 -0.425 0.000 0.903 263 L HN 0.375 nan 8.230 nan 0.000 0.435 264 H N 0.837 119.968 119.070 0.103 0.000 2.387 264 H HA -0.221 4.337 4.556 0.003 0.000 0.299 264 H C 2.319 177.660 175.328 0.021 0.000 1.099 264 H CA 1.764 57.878 56.048 0.111 0.000 1.315 264 H CB 0.168 29.983 29.762 0.089 0.000 1.380 264 H HN 0.214 nan 8.280 nan 0.000 0.513 265 R N -0.641 119.898 120.500 0.066 0.000 2.189 265 R HA -0.095 4.247 4.340 0.003 0.000 0.223 265 R C 0.797 176.965 176.300 -0.220 0.000 1.092 265 R CA 0.960 57.020 56.100 -0.067 0.000 0.989 265 R CB -0.041 30.227 30.300 -0.053 0.000 0.876 265 R HN 0.175 nan 8.270 nan 0.000 0.457 266 F N -1.108 118.721 119.950 -0.202 0.000 2.654 266 F HA 0.338 4.867 4.527 0.004 0.000 0.303 266 F C 1.199 176.991 175.800 -0.013 0.000 1.099 266 F CA 0.524 58.452 58.000 -0.120 0.000 1.270 266 F CB 1.623 40.528 39.000 -0.158 0.000 1.024 266 F HN 0.230 nan 8.300 nan 0.000 0.548 267 G N -0.015 108.818 108.800 0.056 0.000 2.184 267 G HA2 -0.069 3.893 3.960 0.003 0.000 0.206 267 G HA3 -0.069 3.893 3.960 0.003 0.000 0.206 267 G C 0.444 175.427 174.900 0.139 0.000 0.995 267 G CA -0.252 44.891 45.100 0.073 0.000 0.651 267 G HN 0.561 nan 8.290 nan 0.000 0.511 268 A N -0.131 122.805 122.820 0.194 0.000 2.280 268 A HA 0.760 5.082 4.320 0.003 0.000 0.268 268 A C 0.443 178.198 177.584 0.285 0.000 1.111 268 A CA 0.767 53.002 52.037 0.329 0.000 0.814 268 A CB 0.679 19.945 19.000 0.443 0.000 1.093 268 A HN 0.834 nan 8.150 nan 0.000 0.498 269 K N 0.038 120.604 120.400 0.277 0.000 2.578 269 K HA 0.394 4.716 4.320 0.003 0.000 0.250 269 K C -1.462 174.976 176.600 -0.271 0.000 0.955 269 K CA -0.467 55.852 56.287 0.052 0.000 0.825 269 K CB 1.353 33.864 32.500 0.019 0.000 1.151 269 K HN 0.765 nan 8.250 nan 0.000 0.432 270 C N 7.589 126.604 119.300 -0.476 0.000 2.464 270 C HA 0.340 4.802 4.460 0.003 0.000 0.370 270 C C 1.604 176.330 174.990 -0.439 0.000 1.267 270 C CA -0.633 57.867 59.018 -0.863 0.000 1.781 270 C CB -1.407 25.900 27.740 -0.722 0.000 2.431 270 C HN 0.933 nan 8.230 nan 0.000 0.556 271 I N 3.962 124.300 120.570 -0.387 0.000 3.854 271 I HA 0.301 4.473 4.170 0.003 0.000 0.312 271 I C 0.533 176.501 176.117 -0.247 0.000 1.273 271 I CA 0.398 61.521 61.300 -0.294 0.000 1.298 271 I CB -0.153 37.725 38.000 -0.203 0.000 1.071 271 I HN 0.683 nan 8.210 nan 0.000 0.428 272 T N -0.390 114.048 114.554 -0.193 0.000 2.957 272 T HA 0.597 4.949 4.350 0.003 0.000 0.336 272 T C -1.246 173.375 174.700 -0.132 0.000 1.462 272 T CA -0.510 61.517 62.100 -0.122 0.000 1.073 272 T CB 2.167 70.995 68.868 -0.067 0.000 1.319 272 T HN -0.086 nan 8.240 nan 0.000 0.485 273 V N 2.270 122.113 119.914 -0.118 0.000 2.532 273 V HA 0.745 4.867 4.120 0.003 0.000 0.294 273 V C 0.757 176.817 176.094 -0.056 0.000 1.036 273 V CA -0.286 61.951 62.300 -0.105 0.000 0.876 273 V CB 1.434 33.108 31.823 -0.249 0.000 1.012 273 V HN 1.340 nan 8.190 nan 0.000 0.432 274 G N 2.983 111.787 108.800 0.006 0.000 2.412 274 G HA2 0.748 4.710 3.960 0.003 0.000 0.318 274 G HA3 0.748 4.710 3.960 0.003 0.000 0.318 274 G C -0.836 174.103 174.900 0.065 0.000 1.146 274 G CA -0.105 45.020 45.100 0.042 0.000 0.882 274 G HN 0.500 nan 8.290 nan 0.000 0.501 275 E N -0.691 119.551 120.200 0.071 0.000 2.456 275 E HA 0.247 4.599 4.350 0.003 0.000 0.276 275 E C 1.451 178.098 176.600 0.079 0.000 0.981 275 E CA -0.219 56.232 56.400 0.085 0.000 0.814 275 E CB 1.707 31.458 29.700 0.086 0.000 1.382 275 E HN 0.446 nan 8.360 nan 0.000 0.459 276 S N 0.382 116.130 115.700 0.080 0.000 2.374 276 S HA -0.247 4.225 4.470 0.003 0.000 0.227 276 S C 1.042 175.681 174.600 0.064 0.000 1.037 276 S CA 2.290 60.532 58.200 0.070 0.000 1.024 276 S CB -0.372 62.870 63.200 0.070 0.000 0.861 276 S HN 0.545 nan 8.310 nan 0.000 0.456 277 D N 1.066 121.506 120.400 0.067 0.000 2.213 277 D HA 0.415 5.057 4.640 0.003 0.000 0.205 277 D C 1.094 177.431 176.300 0.063 0.000 0.961 277 D CA 0.884 54.921 54.000 0.062 0.000 0.853 277 D CB -0.601 40.238 40.800 0.064 0.000 0.967 277 D HN 0.677 nan 8.370 nan 0.000 0.496 278 G N -1.497 107.346 108.800 0.071 0.000 2.342 278 G HA2 0.473 4.435 3.960 0.003 0.000 0.297 278 G HA3 0.473 4.435 3.960 0.003 0.000 0.297 278 G C -1.453 173.500 174.900 0.089 0.000 1.313 278 G CA -0.468 44.680 45.100 0.079 0.000 0.830 278 G HN 0.125 nan 8.290 nan 0.000 0.506 279 S N -0.965 114.808 115.700 0.122 0.000 2.689 279 S HA 0.843 5.315 4.470 0.003 0.000 0.306 279 S C -0.234 174.460 174.600 0.156 0.000 1.104 279 S CA -0.634 57.645 58.200 0.131 0.000 0.973 279 S CB 1.627 64.939 63.200 0.186 0.000 1.121 279 S HN 1.244 nan 8.310 nan 0.000 0.523 280 I N -1.684 118.954 120.570 0.112 0.000 2.730 280 I HA 0.844 5.016 4.170 0.003 0.000 0.298 280 I C -1.793 174.426 176.117 0.170 0.000 1.089 280 I CA -0.843 60.545 61.300 0.147 0.000 1.041 280 I CB 1.826 39.860 38.000 0.057 0.000 1.235 280 I HN 0.765 nan 8.210 nan 0.000 0.423 281 W N 5.184 126.497 121.300 0.022 0.000 2.936 281 W HA 0.655 5.317 4.660 0.003 0.000 0.338 281 W C -1.639 174.877 176.519 -0.006 0.000 1.121 281 W CA -0.720 56.599 57.345 -0.043 0.000 1.209 281 W CB 1.833 31.331 29.460 0.064 0.000 1.420 281 W HN 0.800 nan 8.180 nan 0.000 0.516 282 N N 5.105 123.291 118.700 -0.857 0.000 3.193 282 N HA 0.142 4.884 4.740 0.003 0.000 0.234 282 N C -2.467 172.557 175.510 -0.810 0.000 1.267 282 N CA -0.821 51.726 53.050 -0.839 0.000 0.875 282 N CB 1.880 40.154 38.487 -0.354 0.000 1.592 282 N HN 0.004 nan 8.380 nan 0.000 0.648 283 P HA -0.040 nan 4.420 nan 0.000 0.225 283 P C 0.239 177.374 177.300 -0.274 0.000 1.148 283 P CA 0.778 63.583 63.100 -0.492 0.000 0.779 283 P CB 0.284 31.760 31.700 -0.373 0.000 0.780 284 D N -0.828 119.412 120.400 -0.267 0.000 2.234 284 D HA 0.135 4.777 4.640 0.003 0.000 0.205 284 D C 1.234 177.462 176.300 -0.120 0.000 0.962 284 D CA 1.265 55.172 54.000 -0.155 0.000 0.855 284 D CB -0.008 40.711 40.800 -0.134 0.000 0.951 284 D HN 0.131 nan 8.370 nan 0.000 0.500 285 G N -0.016 108.691 108.800 -0.155 0.000 2.453 285 G HA2 0.039 4.001 3.960 0.003 0.000 0.665 285 G HA3 0.039 4.001 3.960 0.003 0.000 0.665 285 G C -1.082 173.769 174.900 -0.081 0.000 1.411 285 G CA -0.888 44.150 45.100 -0.104 0.000 0.889 285 G HN 0.049 nan 8.290 nan 0.000 0.651 286 I N 0.533 121.048 120.570 -0.093 0.000 2.493 286 I HA 0.456 4.629 4.170 0.003 0.000 0.298 286 I C -0.440 175.615 176.117 -0.104 0.000 0.998 286 I CA -0.776 60.476 61.300 -0.080 0.000 1.137 286 I CB 2.232 40.127 38.000 -0.176 0.000 1.310 286 I HN 0.568 nan 8.210 nan 0.000 0.445 287 D N 6.270 126.618 120.400 -0.086 0.000 2.329 287 D HA 0.315 4.957 4.640 0.003 0.000 0.232 287 D C -1.877 174.294 176.300 -0.216 0.000 1.088 287 D CA -1.771 52.109 54.000 -0.199 0.000 0.835 287 D CB 1.943 42.700 40.800 -0.072 0.000 1.078 287 D HN 0.171 nan 8.370 nan 0.000 0.495 288 P HA -0.149 nan 4.420 nan 0.000 0.217 288 P C 1.092 178.359 177.300 -0.055 0.000 1.150 288 P CA 0.795 63.823 63.100 -0.120 0.000 0.832 288 P CB 0.279 31.900 31.700 -0.132 0.000 0.787 289 K N 0.821 121.166 120.400 -0.091 0.000 2.025 289 K HA -0.144 4.179 4.320 0.003 0.000 0.207 289 K C 1.940 178.557 176.600 0.028 0.000 1.049 289 K CA 1.680 57.948 56.287 -0.031 0.000 0.933 289 K CB -0.884 31.596 32.500 -0.035 0.000 0.714 289 K HN 0.104 nan 8.250 nan 0.000 0.438 290 E N 0.157 120.386 120.200 0.048 0.000 2.077 290 E HA -0.174 4.178 4.350 0.003 0.000 0.193 290 E C 2.044 178.749 176.600 0.174 0.000 0.989 290 E CA 1.118 57.617 56.400 0.165 0.000 0.800 290 E CB -0.180 29.674 29.700 0.257 0.000 0.746 290 E HN 0.230 nan 8.360 nan 0.000 0.452 291 L N 1.105 122.262 121.223 -0.110 0.000 2.056 291 L HA -0.188 4.154 4.340 0.003 0.000 0.207 291 L C 2.590 179.442 176.870 -0.031 0.000 1.078 291 L CA 1.378 55.942 54.840 -0.460 0.000 0.749 291 L CB -0.200 41.368 42.059 -0.819 0.000 0.901 291 L HN 0.218 nan 8.230 nan 0.000 0.433 292 E N 0.005 120.299 120.200 0.157 0.000 2.038 292 E HA -0.286 4.066 4.350 0.003 0.000 0.195 292 E C 1.665 178.361 176.600 0.160 0.000 1.000 292 E CA 1.854 58.405 56.400 0.252 0.000 0.803 292 E CB 0.039 29.799 29.700 0.101 0.000 0.750 292 E HN 0.488 nan 8.360 nan 0.000 0.448 293 D N 0.036 120.513 120.400 0.129 0.000 2.116 293 D HA -0.205 4.437 4.640 0.003 0.000 0.193 293 D C 1.738 178.133 176.300 0.159 0.000 0.998 293 D CA 1.036 55.107 54.000 0.117 0.000 0.836 293 D CB -0.595 40.276 40.800 0.118 0.000 0.951 293 D HN 0.231 nan 8.370 nan 0.000 0.449 294 F N 1.522 121.549 119.950 0.128 0.000 2.126 294 F HA -0.242 4.287 4.527 0.003 0.000 0.299 294 F C 2.240 178.157 175.800 0.195 0.000 1.096 294 F CA 1.468 59.603 58.000 0.225 0.000 1.255 294 F CB 0.112 39.324 39.000 0.352 0.000 0.997 294 F HN -0.191 nan 8.300 nan 0.000 0.479 295 K N 0.803 121.330 120.400 0.211 0.000 2.097 295 K HA -0.086 4.236 4.320 0.003 0.000 0.205 295 K C 1.811 178.423 176.600 0.021 0.000 1.050 295 K CA 1.701 58.066 56.287 0.130 0.000 0.938 295 K CB -0.641 32.012 32.500 0.255 0.000 0.718 295 K HN 0.436 nan 8.250 nan 0.000 0.442 296 L N 0.388 121.617 121.223 0.010 0.000 2.217 296 L HA -0.093 4.249 4.340 0.003 0.000 0.211 296 L C 2.550 179.348 176.870 -0.120 0.000 1.107 296 L CA 1.120 55.939 54.840 -0.035 0.000 0.783 296 L CB -0.405 41.644 42.059 -0.017 0.000 0.919 296 L HN 0.317 nan 8.230 nan 0.000 0.442 297 Q N 0.140 119.801 119.800 -0.232 0.000 2.049 297 Q HA -0.161 4.181 4.340 0.003 0.000 0.198 297 Q C 1.634 177.274 176.000 -0.600 0.000 0.971 297 Q CA 1.849 57.371 55.803 -0.469 0.000 0.833 297 Q CB 0.046 28.370 28.738 -0.690 0.000 0.896 297 Q HN 0.569 nan 8.270 nan 0.000 0.434 298 H N -2.225 116.663 119.070 -0.304 0.000 2.874 298 H HA 0.435 4.993 4.556 0.003 0.000 0.264 298 H C 0.638 175.874 175.328 -0.153 0.000 1.007 298 H CA 0.310 56.190 56.048 -0.279 0.000 1.207 298 H CB 1.221 30.684 29.762 -0.498 0.000 1.487 298 H HN 0.371 nan 8.280 nan 0.000 0.505 299 G N 0.944 109.725 108.800 -0.032 0.000 2.160 299 G HA2 -0.254 3.708 3.960 0.003 0.000 0.244 299 G HA3 -0.254 3.708 3.960 0.003 0.000 0.244 299 G C 0.228 175.161 174.900 0.055 0.000 1.022 299 G CA 0.690 45.801 45.100 0.018 0.000 0.741 299 G HN 0.644 nan 8.290 nan 0.000 0.508 300 T N -1.853 112.742 114.554 0.068 0.000 2.770 300 T HA 0.484 4.836 4.350 0.003 0.000 0.323 300 T C 1.111 175.948 174.700 0.228 0.000 1.683 300 T CA 0.111 62.285 62.100 0.124 0.000 1.024 300 T CB 0.703 69.640 68.868 0.115 0.000 1.557 300 T HN 1.093 nan 8.240 nan 0.000 0.494 301 I N 0.757 121.461 120.570 0.222 0.000 3.645 301 I HA 0.488 4.660 4.170 0.003 0.000 0.300 301 I C 0.360 176.635 176.117 0.263 0.000 1.260 301 I CA -0.160 61.281 61.300 0.236 0.000 1.365 301 I CB 0.029 37.999 38.000 -0.049 0.000 1.077 301 I HN 0.333 nan 8.210 nan 0.000 0.439 302 L N 3.822 125.184 121.223 0.232 0.000 2.513 302 L HA 0.302 4.644 4.340 0.003 0.000 0.272 302 L C 1.198 178.210 176.870 0.238 0.000 1.187 302 L CA 0.900 55.846 54.840 0.177 0.000 0.895 302 L CB 0.173 42.308 42.059 0.126 0.000 1.147 302 L HN 0.603 nan 8.230 nan 0.000 0.483 303 G N 2.976 111.845 108.800 0.114 0.000 2.134 303 G HA2 -0.297 3.665 3.960 0.003 0.000 0.209 303 G HA3 -0.297 3.665 3.960 0.003 0.000 0.209 303 G C -0.081 174.682 174.900 -0.228 0.000 0.993 303 G CA -0.612 44.521 45.100 0.055 0.000 0.669 303 G HN 0.486 nan 8.290 nan 0.000 0.519 304 F N 1.945 121.523 119.950 -0.621 0.000 2.543 304 F HA 0.490 5.019 4.527 0.004 0.000 0.375 304 F C -0.271 175.201 175.800 -0.547 0.000 1.075 304 F CA -1.655 55.703 58.000 -1.069 0.000 1.225 304 F CB 1.044 39.619 39.000 -0.709 0.000 1.099 304 F HN -0.062 nan 8.300 nan 0.000 0.561 305 P HA -0.197 nan 4.420 nan 0.000 0.216 305 P C 0.388 177.278 177.300 -0.682 0.000 1.150 305 P CA 1.749 64.440 63.100 -0.682 0.000 0.843 305 P CB 0.132 31.480 31.700 -0.586 0.000 0.787 306 K N -1.258 118.464 120.400 -1.130 0.000 2.493 306 K HA 0.547 4.869 4.320 0.003 0.000 0.207 306 K C 0.337 176.790 176.600 -0.245 0.000 1.033 306 K CA -0.105 55.819 56.287 -0.605 0.000 1.161 306 K CB 0.655 32.834 32.500 -0.535 0.000 0.873 306 K HN 0.041 nan 8.250 nan 0.000 0.491 307 A N 0.767 123.492 122.820 -0.159 0.000 2.612 307 A HA 0.583 4.905 4.320 0.003 0.000 0.293 307 A C -1.509 176.092 177.584 0.027 0.000 1.075 307 A CA -0.951 51.086 52.037 0.001 0.000 0.680 307 A CB 1.088 20.165 19.000 0.129 0.000 1.279 307 A HN 0.068 nan 8.150 nan 0.000 0.411 308 K N 1.219 121.679 120.400 0.101 0.000 2.172 308 K HA 0.509 4.831 4.320 0.003 0.000 0.276 308 K C -0.155 176.561 176.600 0.194 0.000 1.013 308 K CA -0.496 55.877 56.287 0.143 0.000 0.913 308 K CB 0.782 33.410 32.500 0.212 0.000 1.055 308 K HN 0.480 nan 8.250 nan 0.000 0.461 309 I N 4.194 124.840 120.570 0.127 0.000 2.886 309 I HA -0.126 4.047 4.170 0.003 0.000 0.293 309 I C 0.070 176.276 176.117 0.149 0.000 1.157 309 I CA 0.228 61.603 61.300 0.125 0.000 1.472 309 I CB -1.595 36.447 38.000 0.070 0.000 1.492 309 I HN 0.552 nan 8.210 nan 0.000 0.652 310 Y N 5.610 125.964 120.300 0.089 0.000 2.511 310 Y HA 0.118 4.670 4.550 0.003 0.000 0.332 310 Y C 0.613 176.512 175.900 -0.002 0.000 1.177 310 Y CA 0.194 58.325 58.100 0.052 0.000 1.422 310 Y CB 0.584 39.102 38.460 0.096 0.000 1.271 310 Y HN 0.532 nan 8.280 nan 0.000 0.550 311 E N 3.659 123.500 120.200 -0.599 0.000 2.176 311 E HA 0.615 4.967 4.350 0.003 0.000 0.267 311 E C -0.541 175.746 176.600 -0.521 0.000 0.893 311 E CA 0.076 56.245 56.400 -0.385 0.000 0.761 311 E CB 1.321 30.860 29.700 -0.268 0.000 1.133 311 E HN 0.975 nan 8.360 nan 0.000 0.409 312 G N 2.332 111.015 108.800 -0.195 0.000 2.650 312 G HA2 -0.092 3.870 3.960 0.003 0.000 0.686 312 G HA3 -0.092 3.870 3.960 0.003 0.000 0.686 312 G C -0.381 174.591 174.900 0.120 0.000 1.205 312 G CA -0.490 44.556 45.100 -0.090 0.000 0.781 312 G HN 0.698 nan 8.290 nan 0.000 0.648 313 S N -0.384 115.380 115.700 0.106 0.000 2.702 313 S HA 0.025 4.497 4.470 0.003 0.000 0.314 313 S C 1.868 176.580 174.600 0.186 0.000 1.244 313 S CA 0.549 58.826 58.200 0.129 0.000 1.058 313 S CB 0.136 63.388 63.200 0.085 0.000 0.783 313 S HN 1.758 nan 8.310 nan 0.000 0.503 314 I N 5.860 126.515 120.570 0.141 0.000 2.567 314 I HA -0.105 4.067 4.170 0.003 0.000 0.257 314 I C 1.543 177.682 176.117 0.036 0.000 1.184 314 I CA 1.556 62.888 61.300 0.054 0.000 1.451 314 I CB -0.098 37.927 38.000 0.043 0.000 1.089 314 I HN 0.811 nan 8.210 nan 0.000 0.441 315 L N -0.276 120.988 121.223 0.069 0.000 2.395 315 L HA -0.005 4.337 4.340 0.003 0.000 0.218 315 L C 1.823 178.738 176.870 0.075 0.000 1.130 315 L CA 0.721 55.604 54.840 0.072 0.000 0.826 315 L CB -0.436 41.675 42.059 0.087 0.000 0.941 315 L HN 0.258 nan 8.230 nan 0.000 0.451 316 E N -0.820 119.427 120.200 0.078 0.000 2.476 316 E HA 0.090 4.442 4.350 0.003 0.000 0.199 316 E C 0.482 177.120 176.600 0.064 0.000 1.021 316 E CA -0.252 56.195 56.400 0.078 0.000 0.907 316 E CB 0.670 30.418 29.700 0.080 0.000 0.974 316 E HN 0.080 nan 8.360 nan 0.000 0.489 317 V N 2.679 122.611 119.914 0.030 0.000 2.975 317 V HA -0.181 3.942 4.120 0.003 0.000 0.300 317 V C 0.275 176.385 176.094 0.027 0.000 1.186 317 V CA 0.837 63.115 62.300 -0.038 0.000 1.311 317 V CB 0.230 31.963 31.823 -0.149 0.000 0.917 317 V HN 0.210 nan 8.190 nan 0.000 0.512 318 D N 3.456 123.889 120.400 0.055 0.000 2.313 318 D HA 0.535 5.177 4.640 0.003 0.000 0.239 318 D C -0.271 176.092 176.300 0.105 0.000 1.142 318 D CA -0.148 53.904 54.000 0.087 0.000 0.847 318 D CB 0.419 41.280 40.800 0.102 0.000 1.082 318 D HN 0.892 nan 8.370 nan 0.000 0.480 319 C N 1.917 121.268 119.300 0.086 0.000 3.284 319 C HA 0.480 4.943 4.460 0.003 0.000 0.348 319 C C 0.650 175.693 174.990 0.089 0.000 1.448 319 C CA -0.715 58.358 59.018 0.093 0.000 1.223 319 C CB 1.116 28.913 27.740 0.094 0.000 1.588 319 C HN 0.524 nan 8.230 nan 0.000 0.451 320 D N 0.417 120.884 120.400 0.111 0.000 2.201 320 D HA 0.199 4.841 4.640 0.003 0.000 0.209 320 D C 0.290 176.646 176.300 0.094 0.000 0.961 320 D CA 1.463 55.522 54.000 0.099 0.000 0.861 320 D CB 0.272 41.142 40.800 0.117 0.000 0.997 320 D HN 0.613 nan 8.370 nan 0.000 0.486 321 I N 1.450 122.111 120.570 0.152 0.000 2.436 321 I HA 0.219 4.391 4.170 0.003 0.000 0.289 321 I C -1.033 175.181 176.117 0.162 0.000 1.010 321 I CA -0.995 60.388 61.300 0.137 0.000 1.098 321 I CB 2.594 40.692 38.000 0.163 0.000 1.266 321 I HN -0.193 nan 8.210 nan 0.000 0.434 322 L N 8.033 129.302 121.223 0.077 0.000 2.296 322 L HA 0.563 4.905 4.340 0.003 0.000 0.286 322 L C -0.663 176.248 176.870 0.068 0.000 1.023 322 L CA -0.043 54.843 54.840 0.077 0.000 0.812 322 L CB 1.112 43.182 42.059 0.019 0.000 1.223 322 L HN 0.459 nan 8.230 nan 0.000 0.421 323 I N 7.867 128.506 120.570 0.116 0.000 2.557 323 I HA 0.276 4.448 4.170 0.003 0.000 0.277 323 I C -2.152 174.020 176.117 0.092 0.000 1.106 323 I CA -1.643 59.715 61.300 0.096 0.000 1.180 323 I CB 1.022 39.100 38.000 0.129 0.000 1.392 323 I HN 0.452 nan 8.210 nan 0.000 0.506 324 P HA 0.074 nan 4.420 nan 0.000 0.270 324 P C 0.129 177.473 177.300 0.072 0.000 1.242 324 P CA 0.085 63.228 63.100 0.072 0.000 0.768 324 P CB 1.258 32.997 31.700 0.065 0.000 0.820 325 A N 2.806 125.675 122.820 0.082 0.000 2.643 325 A HA 0.594 4.916 4.320 0.003 0.000 0.295 325 A C 0.828 178.458 177.584 0.076 0.000 1.065 325 A CA 0.247 52.331 52.037 0.079 0.000 0.986 325 A CB 0.107 19.160 19.000 0.089 0.000 1.212 325 A HN 0.497 nan 8.150 nan 0.000 0.516 326 A N -0.442 122.421 122.820 0.073 0.000 2.939 326 A HA 0.817 5.139 4.320 0.003 0.000 0.207 326 A C 0.890 178.512 177.584 0.063 0.000 1.881 326 A CA 0.596 52.675 52.037 0.069 0.000 1.796 326 A CB -0.269 18.773 19.000 0.070 0.000 1.411 326 A HN 0.344 nan 8.150 nan 0.000 0.422 327 S N 0.092 115.823 115.700 0.052 0.000 2.647 327 S HA 0.518 4.990 4.470 0.003 0.000 0.284 327 S C -0.628 173.976 174.600 0.006 0.000 1.134 327 S CA -0.539 57.684 58.200 0.038 0.000 1.027 327 S CB 0.362 63.578 63.200 0.027 0.000 1.180 327 S HN 0.539 nan 8.310 nan 0.000 0.521 328 E N 0.720 120.882 120.200 -0.064 0.000 2.283 328 E HA 0.472 4.824 4.350 0.003 0.000 0.267 328 E C -0.875 175.618 176.600 -0.178 0.000 1.045 328 E CA -0.804 55.482 56.400 -0.191 0.000 0.884 328 E CB 0.183 29.526 29.700 -0.596 0.000 1.106 328 E HN 0.460 nan 8.360 nan 0.000 0.408 329 K N 0.847 121.152 120.400 -0.160 0.000 3.162 329 K HA -0.224 4.098 4.320 0.003 0.000 0.268 329 K C 0.293 176.871 176.600 -0.038 0.000 1.062 329 K CA 0.117 56.341 56.287 -0.106 0.000 0.769 329 K CB -0.947 31.449 32.500 -0.173 0.000 1.274 329 K HN 0.453 nan 8.250 nan 0.000 0.478 330 Q N -0.235 119.567 119.800 0.003 0.000 2.297 330 Q HA 0.073 4.415 4.340 0.003 0.000 0.203 330 Q C 0.391 176.425 176.000 0.057 0.000 0.931 330 Q CA 0.696 56.517 55.803 0.031 0.000 0.885 330 Q CB 0.314 29.079 28.738 0.045 0.000 0.991 330 Q HN 0.248 nan 8.270 nan 0.000 0.498 331 L N 2.059 123.333 121.223 0.085 0.000 2.255 331 L HA 0.312 4.654 4.340 0.003 0.000 0.289 331 L C 0.496 177.399 176.870 0.056 0.000 1.046 331 L CA 0.012 54.925 54.840 0.122 0.000 0.816 331 L CB 0.864 43.080 42.059 0.261 0.000 1.197 331 L HN 0.071 nan 8.230 nan 0.000 0.427 332 T N -0.879 113.681 114.554 0.010 0.000 2.742 332 T HA 0.371 4.723 4.350 0.003 0.000 0.282 332 T C 1.046 175.704 174.700 -0.069 0.000 1.025 332 T CA -0.675 61.408 62.100 -0.028 0.000 1.020 332 T CB 1.385 70.242 68.868 -0.017 0.000 1.317 332 T HN 0.446 nan 8.240 nan 0.000 0.538 333 K N 0.190 120.548 120.400 -0.069 0.000 2.113 333 K HA -0.120 4.202 4.320 0.003 0.000 0.208 333 K C 2.310 178.868 176.600 -0.070 0.000 1.047 333 K CA 1.858 58.094 56.287 -0.084 0.000 0.928 333 K CB -0.552 31.911 32.500 -0.061 0.000 0.716 333 K HN 0.575 nan 8.250 nan 0.000 0.446 334 S N 1.565 117.239 115.700 -0.043 0.000 2.343 334 S HA -0.160 4.312 4.470 0.003 0.000 0.219 334 S C 1.448 176.037 174.600 -0.019 0.000 1.033 334 S CA 1.776 59.960 58.200 -0.026 0.000 1.014 334 S CB -0.429 62.763 63.200 -0.013 0.000 0.915 334 S HN 0.555 nan 8.310 nan 0.000 0.435 335 N N 1.746 120.441 118.700 -0.008 0.000 2.353 335 N HA 0.242 4.984 4.740 0.003 0.000 0.185 335 N C 1.375 176.904 175.510 0.031 0.000 1.098 335 N CA 0.816 53.879 53.050 0.021 0.000 0.872 335 N CB -0.456 38.057 38.487 0.044 0.000 0.970 335 N HN 0.306 nan 8.380 nan 0.000 0.467 336 A N 2.013 124.806 122.820 -0.045 0.000 1.917 336 A HA -0.054 4.268 4.320 0.003 0.000 0.219 336 A C -0.175 177.390 177.584 -0.032 0.000 1.182 336 A CA 1.344 53.290 52.037 -0.153 0.000 0.633 336 A CB -1.572 17.109 19.000 -0.532 0.000 0.819 336 A HN 0.307 nan 8.150 nan 0.000 0.448 337 P HA -0.123 nan 4.420 nan 0.000 0.223 337 P C 0.598 177.934 177.300 0.060 0.000 1.144 337 P CA 1.341 64.444 63.100 0.006 0.000 0.783 337 P CB -0.052 31.641 31.700 -0.011 0.000 0.771 338 R N -0.935 119.613 120.500 0.079 0.000 2.834 338 R HA 0.251 4.593 4.340 0.003 0.000 0.362 338 R C 0.529 176.894 176.300 0.108 0.000 1.147 338 R CA -0.115 56.034 56.100 0.081 0.000 1.125 338 R CB -0.367 29.963 30.300 0.052 0.000 1.361 338 R HN 0.020 nan 8.270 nan 0.000 0.598 339 V N -0.824 119.187 119.914 0.163 0.000 3.174 339 V HA 0.019 4.141 4.120 0.003 0.000 0.254 339 V C 1.244 177.392 176.094 0.089 0.000 1.120 339 V CA 1.082 63.471 62.300 0.148 0.000 1.114 339 V CB -0.365 31.587 31.823 0.216 0.000 0.756 339 V HN 0.718 nan 8.190 nan 0.000 0.467 340 K N 0.123 120.576 120.400 0.087 0.000 3.377 340 K HA -0.270 4.052 4.320 0.003 0.000 0.314 340 K C 0.398 177.025 176.600 0.045 0.000 1.246 340 K CA 1.342 57.666 56.287 0.063 0.000 0.961 340 K CB -2.766 29.770 32.500 0.059 0.000 1.233 340 K HN 1.187 nan 8.250 nan 0.000 0.428 341 A N 0.859 123.694 122.820 0.024 0.000 2.286 341 A HA 0.424 4.746 4.320 0.003 0.000 0.286 341 A C 0.880 178.449 177.584 -0.025 0.000 1.097 341 A CA -0.435 51.604 52.037 0.003 0.000 0.821 341 A CB 0.904 19.895 19.000 -0.015 0.000 1.076 341 A HN 0.196 nan 8.150 nan 0.000 0.490 342 K N -0.054 120.337 120.400 -0.016 0.000 2.308 342 K HA 0.339 4.661 4.320 0.003 0.000 0.197 342 K C -0.259 176.302 176.600 -0.064 0.000 1.049 342 K CA 0.907 57.180 56.287 -0.024 0.000 0.991 342 K CB 0.115 32.619 32.500 0.007 0.000 0.836 342 K HN 0.694 nan 8.250 nan 0.000 0.500 343 I N 1.670 122.199 120.570 -0.068 0.000 2.447 343 I HA 0.313 4.485 4.170 0.003 0.000 0.287 343 I C -0.622 175.421 176.117 -0.123 0.000 1.023 343 I CA -0.588 60.653 61.300 -0.099 0.000 1.083 343 I CB 2.057 40.024 38.000 -0.056 0.000 1.245 343 I HN -0.217 nan 8.210 nan 0.000 0.434 344 I N 5.900 126.352 120.570 -0.197 0.000 2.330 344 I HA 0.418 4.590 4.170 0.003 0.000 0.286 344 I C 0.349 176.391 176.117 -0.126 0.000 1.025 344 I CA -0.388 60.802 61.300 -0.183 0.000 1.197 344 I CB 1.456 39.266 38.000 -0.316 0.000 1.358 344 I HN 0.596 nan 8.210 nan 0.000 0.467 345 A N 6.335 129.114 122.820 -0.068 0.000 2.294 345 A HA 0.360 4.682 4.320 0.003 0.000 0.316 345 A C 0.067 177.639 177.584 -0.021 0.000 1.359 345 A CA -0.525 51.482 52.037 -0.049 0.000 0.956 345 A CB -0.065 18.918 19.000 -0.028 0.000 1.155 345 A HN 0.720 nan 8.150 nan 0.000 0.544 346 E N 2.300 122.488 120.200 -0.020 0.000 2.159 346 E HA 0.225 4.577 4.350 0.003 0.000 0.272 346 E C 1.252 177.860 176.600 0.013 0.000 1.138 346 E CA 0.196 56.602 56.400 0.010 0.000 0.915 346 E CB 0.910 30.623 29.700 0.022 0.000 1.028 346 E HN 0.779 nan 8.360 nan 0.000 0.423 347 G N 3.169 111.985 108.800 0.027 0.000 2.411 347 G HA2 -0.001 3.961 3.960 0.003 0.000 0.213 347 G HA3 -0.001 3.961 3.960 0.003 0.000 0.213 347 G C 0.718 175.643 174.900 0.042 0.000 1.166 347 G CA 0.391 45.508 45.100 0.029 0.000 0.802 347 G HN 0.579 nan 8.290 nan 0.000 0.533 348 A N 0.336 123.191 122.820 0.058 0.000 2.313 348 A HA 0.483 4.805 4.320 0.003 0.000 0.261 348 A C 0.053 177.695 177.584 0.096 0.000 1.090 348 A CA -0.490 51.591 52.037 0.074 0.000 0.807 348 A CB 0.233 19.278 19.000 0.075 0.000 1.055 348 A HN 0.257 nan 8.150 nan 0.000 0.492 349 N N 0.465 119.243 118.700 0.130 0.000 2.458 349 N HA 0.356 5.098 4.740 0.003 0.000 0.270 349 N C 0.756 176.424 175.510 0.264 0.000 1.102 349 N CA 1.246 54.415 53.050 0.198 0.000 0.967 349 N CB 1.054 39.673 38.487 0.219 0.000 1.078 349 N HN 1.216 nan 8.380 nan 0.000 0.471 350 G N 3.498 112.482 108.800 0.307 0.000 2.371 350 G HA2 -0.177 3.785 3.960 0.003 0.000 0.299 350 G HA3 -0.177 3.785 3.960 0.003 0.000 0.299 350 G C -1.452 173.508 174.900 0.099 0.000 1.014 350 G CA -0.342 44.943 45.100 0.307 0.000 1.097 350 G HN 0.512 nan 8.290 nan 0.000 0.512 351 P HA 0.067 nan 4.420 nan 0.000 0.235 351 P C 0.842 178.196 177.300 0.090 0.000 1.177 351 P CA 1.620 64.760 63.100 0.066 0.000 0.785 351 P CB 0.493 32.239 31.700 0.076 0.000 0.885 352 T N -1.410 113.231 114.554 0.145 0.000 2.812 352 T HA 0.430 4.782 4.350 0.003 0.000 0.282 352 T C 0.149 174.984 174.700 0.225 0.000 0.990 352 T CA -0.413 61.796 62.100 0.182 0.000 0.960 352 T CB 1.197 70.217 68.868 0.253 0.000 0.948 352 T HN -0.010 nan 8.240 nan 0.000 0.438 353 T N 2.592 117.231 114.554 0.142 0.000 2.802 353 T HA 0.322 4.674 4.350 0.003 0.000 0.305 353 T C -1.377 173.436 174.700 0.188 0.000 1.053 353 T CA -1.221 60.953 62.100 0.122 0.000 1.058 353 T CB 0.376 69.257 68.868 0.021 0.000 0.988 353 T HN 0.456 nan 8.240 nan 0.000 0.539 354 P HA 0.010 nan 4.420 nan 0.000 0.221 354 P C 1.221 178.558 177.300 0.061 0.000 1.150 354 P CA 0.788 64.000 63.100 0.187 0.000 0.800 354 P CB 0.146 31.866 31.700 0.033 0.000 0.787 355 E N 0.416 120.614 120.200 -0.002 0.000 2.106 355 E HA -0.069 4.283 4.350 0.003 0.000 0.192 355 E C 2.137 178.673 176.600 -0.107 0.000 0.984 355 E CA 1.258 57.629 56.400 -0.048 0.000 0.806 355 E CB -0.964 28.703 29.700 -0.055 0.000 0.750 355 E HN 0.103 nan 8.360 nan 0.000 0.458 356 A N 0.529 123.274 122.820 -0.125 0.000 1.968 356 A HA -0.141 4.181 4.320 0.003 0.000 0.217 356 A C 1.773 179.138 177.584 -0.365 0.000 1.169 356 A CA 1.420 53.257 52.037 -0.332 0.000 0.638 356 A CB -0.323 18.532 19.000 -0.241 0.000 0.812 356 A HN 0.152 nan 8.150 nan 0.000 0.446 357 D N -0.252 120.131 120.400 -0.028 0.000 2.144 357 D HA -0.147 4.495 4.640 0.003 0.000 0.199 357 D C 1.890 178.210 176.300 0.034 0.000 0.984 357 D CA 1.303 55.362 54.000 0.098 0.000 0.834 357 D CB -0.077 40.797 40.800 0.124 0.000 0.955 357 D HN 0.547 nan 8.370 nan 0.000 0.465 358 K N 0.593 120.977 120.400 -0.027 0.000 2.002 358 K HA -0.131 4.192 4.320 0.003 0.000 0.209 358 K C 2.209 178.779 176.600 -0.049 0.000 1.048 358 K CA 0.781 57.053 56.287 -0.025 0.000 0.930 358 K CB 0.020 32.500 32.500 -0.033 0.000 0.714 358 K HN -0.023 nan 8.250 nan 0.000 0.438 359 I N 0.971 121.454 120.570 -0.146 0.000 2.113 359 I HA -0.323 3.850 4.170 0.003 0.000 0.242 359 I C 2.322 178.411 176.117 -0.047 0.000 1.064 359 I CA 1.781 62.984 61.300 -0.162 0.000 1.320 359 I CB -1.531 36.271 38.000 -0.330 0.000 1.028 359 I HN 0.203 nan 8.210 nan 0.000 0.406 360 F N 0.515 120.472 119.950 0.011 0.000 2.126 360 F HA -0.218 4.311 4.527 0.003 0.000 0.299 360 F C 2.694 178.497 175.800 0.005 0.000 1.096 360 F CA 0.515 58.520 58.000 0.008 0.000 1.255 360 F CB -0.376 38.626 39.000 0.003 0.000 0.997 360 F HN 0.001 nan 8.300 nan 0.000 0.479 361 L N 0.266 121.598 121.223 0.182 0.000 2.042 361 L HA -0.262 4.080 4.340 0.003 0.000 0.210 361 L C 2.278 179.196 176.870 0.080 0.000 1.076 361 L CA 1.761 56.663 54.840 0.103 0.000 0.749 361 L CB -0.448 41.649 42.059 0.064 0.000 0.893 361 L HN 0.257 nan 8.230 nan 0.000 0.432 362 E N -0.497 119.743 120.200 0.067 0.000 2.072 362 E HA -0.171 4.181 4.350 0.003 0.000 0.191 362 E C 1.870 178.506 176.600 0.059 0.000 0.985 362 E CA 0.687 57.115 56.400 0.048 0.000 0.801 362 E CB -0.002 29.714 29.700 0.026 0.000 0.750 362 E HN 0.465 nan 8.360 nan 0.000 0.452 363 R N 0.829 121.382 120.500 0.089 0.000 2.328 363 R HA 0.083 4.425 4.340 0.003 0.000 0.200 363 R C 0.069 176.421 176.300 0.086 0.000 0.983 363 R CA 0.135 56.291 56.100 0.094 0.000 1.062 363 R CB -0.517 29.864 30.300 0.134 0.000 0.956 363 R HN 0.268 nan 8.270 nan 0.000 0.479 364 N N 0.924 119.673 118.700 0.080 0.000 2.735 364 N HA -0.170 4.572 4.740 0.003 0.000 0.248 364 N C -0.869 174.672 175.510 0.051 0.000 1.083 364 N CA 0.166 53.253 53.050 0.063 0.000 0.703 364 N CB -0.721 37.795 38.487 0.048 0.000 1.005 364 N HN 0.268 nan 8.380 nan 0.000 0.550 365 I N 1.345 121.951 120.570 0.061 0.000 2.325 365 I HA 0.162 4.334 4.170 0.003 0.000 0.291 365 I C 0.794 176.876 176.117 -0.059 0.000 1.019 365 I CA -0.197 61.091 61.300 -0.021 0.000 1.302 365 I CB 1.196 39.144 38.000 -0.088 0.000 1.401 365 I HN 0.125 nan 8.210 nan 0.000 0.485 366 M N 7.491 127.042 119.600 -0.081 0.000 2.194 366 M HA 0.222 4.704 4.480 0.003 0.000 0.347 366 M C -1.057 175.131 176.300 -0.187 0.000 1.439 366 M CA -0.156 55.074 55.300 -0.117 0.000 1.131 366 M CB 0.498 33.025 32.600 -0.122 0.000 1.733 366 M HN 0.300 nan 8.290 nan 0.000 0.467 367 V N 7.889 127.696 119.914 -0.177 0.000 2.318 367 V HA 0.301 4.423 4.120 0.003 0.000 0.271 367 V C 0.133 176.098 176.094 -0.215 0.000 1.030 367 V CA -0.506 61.684 62.300 -0.184 0.000 0.844 367 V CB 0.699 32.462 31.823 -0.099 0.000 1.015 367 V HN 0.731 nan 8.190 nan 0.000 0.460 368 I N 8.691 129.120 120.570 -0.234 0.000 2.379 368 I HA 0.256 4.428 4.170 0.003 0.000 0.290 368 I C -1.916 174.135 176.117 -0.109 0.000 1.063 368 I CA -1.604 59.540 61.300 -0.259 0.000 1.351 368 I CB 1.244 39.081 38.000 -0.271 0.000 1.410 368 I HN 0.393 nan 8.210 nan 0.000 0.505 369 P HA 0.088 nan 4.420 nan 0.000 0.278 369 P C -0.230 177.085 177.300 0.025 0.000 1.238 369 P CA -0.316 62.767 63.100 -0.028 0.000 0.794 369 P CB 0.939 32.617 31.700 -0.036 0.000 0.955 370 D N 3.439 123.854 120.400 0.026 0.000 2.177 370 D HA -0.271 4.371 4.640 0.003 0.000 0.189 370 D C 1.976 178.291 176.300 0.026 0.000 1.002 370 D CA 1.424 55.447 54.000 0.038 0.000 0.845 370 D CB -1.309 39.544 40.800 0.088 0.000 0.960 370 D HN 0.229 nan 8.370 nan 0.000 0.447 371 L N -1.225 120.015 121.223 0.029 0.000 2.195 371 L HA -0.318 4.024 4.340 0.003 0.000 0.225 371 L C 2.514 179.405 176.870 0.034 0.000 1.096 371 L CA 2.451 57.284 54.840 -0.011 0.000 0.814 371 L CB -0.547 41.432 42.059 -0.134 0.000 0.901 371 L HN 0.314 nan 8.230 nan 0.000 0.446 372 Y N -1.722 118.544 120.300 -0.057 0.000 2.506 372 Y HA 0.044 4.596 4.550 0.003 0.000 0.287 372 Y C 2.176 178.063 175.900 -0.022 0.000 1.147 372 Y CA 0.488 58.564 58.100 -0.040 0.000 1.241 372 Y CB -0.109 38.329 38.460 -0.037 0.000 1.279 372 Y HN -0.116 nan 8.280 nan 0.000 0.527 373 L N 1.629 122.662 121.223 -0.317 0.000 2.072 373 L HA -0.148 4.194 4.340 0.003 0.000 0.205 373 L C 0.897 177.592 176.870 -0.290 0.000 1.079 373 L CA 2.296 56.886 54.840 -0.417 0.000 0.752 373 L CB -0.719 41.272 42.059 -0.114 0.000 0.906 373 L HN 0.550 nan 8.230 nan 0.000 0.436 374 N N -0.173 118.431 118.700 -0.160 0.000 2.313 374 N HA 0.011 4.753 4.740 0.003 0.000 0.207 374 N C 0.783 176.234 175.510 -0.099 0.000 1.141 374 N CA 0.610 53.603 53.050 -0.095 0.000 0.830 374 N CB 0.044 38.512 38.487 -0.031 0.000 1.008 374 N HN 0.121 nan 8.380 nan 0.000 0.481 375 A N -0.551 122.176 122.820 -0.155 0.000 2.291 375 A HA 0.419 4.741 4.320 0.003 0.000 0.220 375 A C 1.847 179.362 177.584 -0.115 0.000 1.262 375 A CA 0.184 52.151 52.037 -0.117 0.000 0.867 375 A CB -0.863 18.069 19.000 -0.113 0.000 0.888 375 A HN 0.409 nan 8.150 nan 0.000 0.487 376 G N -0.114 108.620 108.800 -0.111 0.000 2.430 376 G HA2 0.122 4.084 3.960 0.003 0.000 0.216 376 G HA3 0.122 4.084 3.960 0.003 0.000 0.216 376 G C 1.403 176.256 174.900 -0.078 0.000 1.146 376 G CA 0.966 46.012 45.100 -0.090 0.000 0.793 376 G HN 0.563 nan 8.290 nan 0.000 0.537 377 G N 1.243 110.008 108.800 -0.058 0.000 2.545 377 G HA2 -0.257 3.705 3.960 0.003 0.000 0.217 377 G HA3 -0.257 3.705 3.960 0.003 0.000 0.217 377 G C 1.971 176.844 174.900 -0.046 0.000 1.218 377 G CA 2.619 47.693 45.100 -0.043 0.000 0.787 377 G HN 0.716 nan 8.290 nan 0.000 0.571 378 V N -1.228 118.661 119.914 -0.042 0.000 2.407 378 V HA -0.125 3.997 4.120 0.003 0.000 0.248 378 V C 2.718 178.790 176.094 -0.037 0.000 1.055 378 V CA 2.532 64.825 62.300 -0.013 0.000 1.049 378 V CB -1.492 30.336 31.823 0.008 0.000 0.662 378 V HN 0.301 nan 8.190 nan 0.000 0.455 379 T N 0.790 115.266 114.554 -0.131 0.000 2.788 379 T HA -0.109 4.244 4.350 0.003 0.000 0.268 379 T C 1.940 176.279 174.700 -0.602 0.000 1.044 379 T CA 1.894 63.817 62.100 -0.296 0.000 1.139 379 T CB -0.269 68.428 68.868 -0.285 0.000 0.867 379 T HN 0.406 nan 8.240 nan 0.000 0.454 380 V N 1.091 120.791 119.914 -0.357 0.000 2.591 380 V HA -0.062 4.060 4.120 0.003 0.000 0.249 380 V C 2.602 178.670 176.094 -0.044 0.000 1.053 380 V CA 1.233 63.380 62.300 -0.255 0.000 1.068 380 V CB -0.541 31.270 31.823 -0.019 0.000 0.689 380 V HN 0.397 nan 8.190 nan 0.000 0.462 381 S N -0.654 115.050 115.700 0.007 0.000 2.399 381 S HA -0.212 4.260 4.470 0.003 0.000 0.231 381 S C 1.862 176.621 174.600 0.265 0.000 1.022 381 S CA 1.685 59.948 58.200 0.106 0.000 0.983 381 S CB -0.394 62.840 63.200 0.057 0.000 0.803 381 S HN 0.728 nan 8.310 nan 0.000 0.480 382 Y N 1.765 122.124 120.300 0.098 0.000 2.200 382 Y HA -0.085 4.467 4.550 0.004 0.000 0.290 382 Y C 1.640 177.776 175.900 0.393 0.000 1.137 382 Y CA 0.911 59.177 58.100 0.276 0.000 1.163 382 Y CB -0.682 37.795 38.460 0.029 0.000 0.988 382 Y HN 0.168 nan 8.280 nan 0.000 0.518 383 F N 1.147 121.126 119.950 0.048 0.000 2.126 383 F HA -0.178 4.351 4.527 0.003 0.000 0.299 383 F C 2.629 178.440 175.800 0.018 0.000 1.096 383 F CA 1.508 59.468 58.000 -0.067 0.000 1.255 383 F CB -1.397 37.592 39.000 -0.018 0.000 0.997 383 F HN 0.252 nan 8.300 nan 0.000 0.479 384 E N -0.738 119.631 120.200 0.281 0.000 2.051 384 E HA -0.285 4.067 4.350 0.003 0.000 0.192 384 E C 2.286 179.007 176.600 0.201 0.000 0.991 384 E CA 1.543 58.061 56.400 0.196 0.000 0.799 384 E CB -0.583 29.216 29.700 0.167 0.000 0.748 384 E HN 0.391 nan 8.360 nan 0.000 0.449 385 W N 0.752 122.105 121.300 0.088 0.000 2.318 385 W HA -0.238 4.424 4.660 0.003 0.000 0.313 385 W C 1.887 178.434 176.519 0.048 0.000 1.221 385 W CA 1.267 58.669 57.345 0.094 0.000 1.266 385 W CB -0.389 29.213 29.460 0.236 0.000 1.150 385 W HN 0.205 nan 8.180 nan 0.000 0.496 386 L N 0.731 122.017 121.223 0.105 0.000 2.141 386 L HA -0.187 4.155 4.340 0.003 0.000 0.209 386 L C 2.215 179.000 176.870 -0.142 0.000 1.094 386 L CA 2.173 56.948 54.840 -0.109 0.000 0.763 386 L CB -1.804 40.196 42.059 -0.098 0.000 0.908 386 L HN 0.288 nan 8.230 nan 0.000 0.437 387 N N -0.711 117.949 118.700 -0.066 0.000 2.080 387 N HA -0.197 4.545 4.740 0.003 0.000 0.189 387 N C 1.530 176.930 175.510 -0.183 0.000 1.036 387 N CA 1.079 54.086 53.050 -0.073 0.000 0.846 387 N CB 0.127 38.615 38.487 0.001 0.000 1.015 387 N HN 0.316 nan 8.380 nan 0.000 0.423 388 N N 1.389 119.968 118.700 -0.203 0.000 2.069 388 N HA -0.151 4.592 4.740 0.003 0.000 0.191 388 N C 1.913 177.059 175.510 -0.606 0.000 1.031 388 N CA 0.909 53.765 53.050 -0.323 0.000 0.852 388 N CB -0.607 37.765 38.487 -0.191 0.000 1.018 388 N HN 0.360 nan 8.380 nan 0.000 0.423 389 L N 0.898 121.804 121.223 -0.528 0.000 2.131 389 L HA -0.093 4.249 4.340 0.003 0.000 0.210 389 L C 1.807 178.458 176.870 -0.364 0.000 1.092 389 L CA 0.903 55.452 54.840 -0.485 0.000 0.759 389 L CB -0.432 41.316 42.059 -0.518 0.000 0.903 389 L HN 0.230 nan 8.230 nan 0.000 0.435 390 N N -0.504 118.013 118.700 -0.305 0.000 2.331 390 N HA -0.139 4.604 4.740 0.003 0.000 0.180 390 N C 0.131 175.612 175.510 -0.048 0.000 1.019 390 N CA 0.659 53.625 53.050 -0.140 0.000 0.881 390 N CB 0.018 38.432 38.487 -0.121 0.000 0.972 390 N HN 0.405 nan 8.380 nan 0.000 0.435 391 H N -1.951 117.069 119.070 -0.084 0.000 2.936 391 H HA -0.114 4.444 4.556 0.003 0.000 0.276 391 H C -0.910 174.374 175.328 -0.073 0.000 1.216 391 H CA 0.508 56.513 56.048 -0.071 0.000 1.132 391 H CB -1.677 28.045 29.762 -0.066 0.000 1.303 391 H HN -0.010 nan 8.280 nan 0.000 0.370 392 V N -1.717 118.182 119.914 -0.025 0.000 3.087 392 V HA 0.578 4.700 4.120 0.003 0.000 0.306 392 V C 0.319 176.377 176.094 -0.059 0.000 1.187 392 V CA -0.703 61.566 62.300 -0.051 0.000 0.999 392 V CB 2.333 34.094 31.823 -0.103 0.000 1.049 392 V HN 0.299 nan 8.190 nan 0.000 0.431 393 S N 1.147 116.823 115.700 -0.040 0.000 2.545 393 S HA 0.527 4.999 4.470 0.003 0.000 0.275 393 S C -0.500 174.083 174.600 -0.029 0.000 1.299 393 S CA -0.385 57.816 58.200 0.002 0.000 1.048 393 S CB 0.300 63.525 63.200 0.043 0.000 0.938 393 S HN 0.748 nan 8.310 nan 0.000 0.496 394 Y N 2.443 122.697 120.300 -0.075 0.000 2.802 394 Y HA 0.273 4.825 4.550 0.003 0.000 0.333 394 Y C 1.667 177.449 175.900 -0.198 0.000 1.244 394 Y CA 1.916 59.944 58.100 -0.120 0.000 1.558 394 Y CB -0.313 38.088 38.460 -0.098 0.000 1.233 394 Y HN 1.214 nan 8.280 nan 0.000 0.547 395 G N 3.885 112.309 108.800 -0.626 0.000 2.241 395 G HA2 -0.422 3.540 3.960 0.003 0.000 0.244 395 G HA3 -0.422 3.540 3.960 0.003 0.000 0.244 395 G C 1.394 175.348 174.900 -1.576 0.000 0.998 395 G CA 0.608 45.077 45.100 -1.052 0.000 0.621 395 G HN 0.745 nan 8.290 nan 0.000 0.519 396 R N 0.781 120.790 120.500 -0.819 0.000 2.117 396 R HA 0.068 4.410 4.340 0.003 0.000 0.243 396 R C 2.353 178.444 176.300 -0.348 0.000 1.143 396 R CA 2.118 57.969 56.100 -0.415 0.000 0.968 396 R CB -0.459 29.767 30.300 -0.124 0.000 0.863 396 R HN 0.498 nan 8.270 nan 0.000 0.444 397 L N 0.209 121.216 121.223 -0.360 0.000 2.376 397 L HA -0.022 4.320 4.340 0.003 0.000 0.219 397 L C 1.484 178.222 176.870 -0.221 0.000 1.133 397 L CA 1.530 56.227 54.840 -0.239 0.000 0.816 397 L CB -0.022 41.900 42.059 -0.229 0.000 0.933 397 L HN 0.512 nan 8.230 nan 0.000 0.449 398 T N -6.389 107.966 114.554 -0.331 0.000 3.004 398 T HA 0.136 4.489 4.350 0.003 0.000 0.266 398 T C 1.379 176.057 174.700 -0.037 0.000 0.986 398 T CA -0.283 61.709 62.100 -0.180 0.000 0.902 398 T CB -0.287 68.457 68.868 -0.206 0.000 1.118 398 T HN 0.020 nan 8.240 nan 0.000 0.522 399 F N 2.384 122.344 119.950 0.017 0.000 2.091 399 F HA -0.073 4.456 4.527 0.004 0.000 0.299 399 F C 2.638 178.461 175.800 0.039 0.000 1.103 399 F CA 1.410 59.422 58.000 0.019 0.000 1.228 399 F CB -0.079 38.923 39.000 0.005 0.000 0.984 399 F HN 0.131 nan 8.300 nan 0.000 0.477 400 K N -0.402 120.149 120.400 0.252 0.000 2.062 400 K HA -0.224 4.098 4.320 0.003 0.000 0.205 400 K C 2.109 178.809 176.600 0.166 0.000 1.051 400 K CA 1.235 57.628 56.287 0.177 0.000 0.941 400 K CB -0.499 32.087 32.500 0.144 0.000 0.719 400 K HN 0.299 nan 8.250 nan 0.000 0.440 401 Y N 1.278 121.613 120.300 0.058 0.000 2.293 401 Y HA -0.115 4.437 4.550 0.004 0.000 0.291 401 Y C 2.079 178.013 175.900 0.055 0.000 1.137 401 Y CA 1.426 59.554 58.100 0.047 0.000 1.202 401 Y CB 0.265 38.733 38.460 0.013 0.000 0.990 401 Y HN 0.151 nan 8.280 nan 0.000 0.537 402 E N 0.419 120.749 120.200 0.216 0.000 2.112 402 E HA -0.192 4.160 4.350 0.003 0.000 0.190 402 E C 2.285 178.896 176.600 0.018 0.000 0.979 402 E CA 0.807 57.287 56.400 0.133 0.000 0.814 402 E CB -0.186 29.600 29.700 0.143 0.000 0.762 402 E HN 0.493 nan 8.360 nan 0.000 0.460 403 R N 0.857 121.376 120.500 0.032 0.000 2.096 403 R HA -0.144 4.198 4.340 0.003 0.000 0.235 403 R C 1.478 177.792 176.300 0.023 0.000 1.127 403 R CA 1.834 57.922 56.100 -0.019 0.000 0.968 403 R CB 0.037 30.369 30.300 0.053 0.000 0.861 403 R HN -0.017 nan 8.270 nan 0.000 0.440 404 D N -0.483 119.939 120.400 0.037 0.000 2.183 404 D HA -0.086 4.556 4.640 0.003 0.000 0.203 404 D C 1.769 178.102 176.300 0.056 0.000 0.969 404 D CA 1.013 55.050 54.000 0.063 0.000 0.842 404 D CB -0.083 40.725 40.800 0.014 0.000 0.957 404 D HN 0.166 nan 8.370 nan 0.000 0.484 405 S N 0.129 115.784 115.700 -0.075 0.000 2.387 405 S HA -0.078 4.394 4.470 0.003 0.000 0.226 405 S C 1.646 176.260 174.600 0.023 0.000 1.026 405 S CA 0.960 59.119 58.200 -0.068 0.000 0.972 405 S CB -0.161 62.948 63.200 -0.151 0.000 0.814 405 S HN 0.236 nan 8.310 nan 0.000 0.477 406 N N -0.991 117.691 118.700 -0.029 0.000 2.216 406 N HA -0.028 4.714 4.740 0.003 0.000 0.183 406 N C 1.407 176.887 175.510 -0.049 0.000 1.017 406 N CA 1.265 54.297 53.050 -0.030 0.000 0.861 406 N CB -0.193 38.230 38.487 -0.106 0.000 0.986 406 N HN 0.465 nan 8.380 nan 0.000 0.428 407 Y N 0.170 120.456 120.300 -0.023 0.000 2.242 407 Y HA -0.148 4.404 4.550 0.004 0.000 0.291 407 Y C 1.956 177.779 175.900 -0.128 0.000 1.137 407 Y CA 1.110 59.152 58.100 -0.096 0.000 1.181 407 Y CB -0.097 38.248 38.460 -0.191 0.000 0.989 407 Y HN 0.224 nan 8.280 nan 0.000 0.527 408 H N -0.826 118.317 119.070 0.123 0.000 2.495 408 H HA -0.110 4.448 4.556 0.003 0.000 0.287 408 H C 2.061 177.413 175.328 0.039 0.000 1.033 408 H CA 1.070 57.151 56.048 0.055 0.000 1.307 408 H CB 0.105 29.871 29.762 0.007 0.000 1.401 408 H HN 0.310 nan 8.280 nan 0.000 0.555 409 L N -0.388 120.918 121.223 0.138 0.000 2.034 409 L HA -0.135 4.208 4.340 0.003 0.000 0.203 409 L C 1.606 178.515 176.870 0.065 0.000 1.074 409 L CA 0.706 55.597 54.840 0.085 0.000 0.748 409 L CB -0.150 41.949 42.059 0.067 0.000 0.905 409 L HN 0.184 nan 8.230 nan 0.000 0.439 410 L N -0.241 121.024 121.223 0.070 0.000 2.010 410 L HA -0.321 4.022 4.340 0.003 0.000 0.219 410 L C 2.587 179.492 176.870 0.058 0.000 1.077 410 L CA 2.311 57.190 54.840 0.064 0.000 0.773 410 L CB -0.973 41.150 42.059 0.105 0.000 0.892 410 L HN 0.448 nan 8.230 nan 0.000 0.436 411 M N -1.507 118.139 119.600 0.075 0.000 2.374 411 M HA -0.109 4.373 4.480 0.003 0.000 0.264 411 M C 2.221 178.550 176.300 0.048 0.000 1.067 411 M CA 1.252 56.586 55.300 0.058 0.000 1.103 411 M CB -0.327 32.308 32.600 0.059 0.000 1.402 411 M HN 0.140 nan 8.290 nan 0.000 0.444 412 S N -0.812 114.920 115.700 0.054 0.000 2.402 412 S HA -0.095 4.377 4.470 0.003 0.000 0.229 412 S C 1.875 176.477 174.600 0.003 0.000 1.021 412 S CA 1.383 59.602 58.200 0.031 0.000 0.974 412 S CB -0.637 62.583 63.200 0.033 0.000 0.800 412 S HN 0.597 nan 8.310 nan 0.000 0.484 413 V N 0.888 120.802 119.914 -0.001 0.000 2.878 413 V HA -0.021 4.101 4.120 0.003 0.000 0.250 413 V C 2.058 178.131 176.094 -0.036 0.000 1.075 413 V CA 1.649 63.935 62.300 -0.023 0.000 1.096 413 V CB -0.469 31.340 31.823 -0.023 0.000 0.724 413 V HN 0.503 nan 8.190 nan 0.000 0.467 414 Q N 0.331 120.122 119.800 -0.016 0.000 2.050 414 Q HA -0.232 4.110 4.340 0.003 0.000 0.202 414 Q C 2.136 178.113 176.000 -0.038 0.000 0.980 414 Q CA 2.412 58.202 55.803 -0.022 0.000 0.840 414 Q CB -0.284 28.455 28.738 0.002 0.000 0.898 414 Q HN 0.798 nan 8.270 nan 0.000 0.424 415 E N -0.359 119.826 120.200 -0.024 0.000 2.347 415 E HA -0.057 4.296 4.350 0.003 0.000 0.196 415 E C 1.840 178.407 176.600 -0.054 0.000 1.008 415 E CA 0.632 57.015 56.400 -0.029 0.000 0.852 415 E CB 0.230 29.925 29.700 -0.007 0.000 0.783 415 E HN 0.246 nan 8.360 nan 0.000 0.505 416 S N 0.402 116.061 115.700 -0.069 0.000 2.425 416 S HA 0.067 4.539 4.470 0.003 0.000 0.225 416 S C 1.849 176.342 174.600 -0.178 0.000 1.024 416 S CA 0.291 58.435 58.200 -0.093 0.000 0.951 416 S CB 0.206 63.362 63.200 -0.073 0.000 0.796 416 S HN 0.186 nan 8.310 nan 0.000 0.498 417 L N 0.987 122.077 121.223 -0.221 0.000 2.127 417 L HA 0.050 4.392 4.340 0.003 0.000 0.203 417 L C 2.308 178.926 176.870 -0.420 0.000 1.080 417 L CA 1.018 55.601 54.840 -0.429 0.000 0.768 417 L CB -0.554 41.304 42.059 -0.334 0.000 0.924 417 L HN 0.283 nan 8.230 nan 0.000 0.444 418 E N 0.234 120.319 120.200 -0.192 0.000 2.153 418 E HA -0.256 4.096 4.350 0.003 0.000 0.194 418 E C 2.222 178.779 176.600 -0.071 0.000 0.988 418 E CA 0.912 57.258 56.400 -0.091 0.000 0.811 418 E CB -0.059 29.618 29.700 -0.038 0.000 0.746 418 E HN 0.303 nan 8.360 nan 0.000 0.466 419 R N 0.877 121.321 120.500 -0.093 0.000 2.115 419 R HA -0.110 4.232 4.340 0.003 0.000 0.230 419 R C 2.130 178.401 176.300 -0.048 0.000 1.111 419 R CA 0.955 57.022 56.100 -0.054 0.000 0.976 419 R CB 0.214 30.484 30.300 -0.051 0.000 0.870 419 R HN -0.109 nan 8.270 nan 0.000 0.445 420 K N 0.367 120.676 120.400 -0.151 0.000 2.005 420 K HA -0.026 4.296 4.320 0.003 0.000 0.206 420 K C 0.301 177.056 176.600 0.258 0.000 1.044 420 K CA 1.117 57.364 56.287 -0.067 0.000 0.942 420 K CB 0.021 32.292 32.500 -0.381 0.000 0.727 420 K HN 0.164 nan 8.250 nan 0.000 0.439 421 F N 1.364 121.336 119.950 0.037 0.000 2.441 421 F HA 0.234 4.763 4.527 0.003 0.000 0.337 421 F C 1.574 177.421 175.800 0.078 0.000 1.182 421 F CA -0.974 57.066 58.000 0.067 0.000 1.279 421 F CB 0.077 39.136 39.000 0.098 0.000 1.614 421 F HN 0.084 nan 8.300 nan 0.000 0.574 422 G N 2.180 111.110 108.800 0.217 0.000 2.652 422 G HA2 -0.308 3.654 3.960 0.003 0.000 0.189 422 G HA3 -0.308 3.654 3.960 0.003 0.000 0.189 422 G C 1.316 176.294 174.900 0.130 0.000 1.331 422 G CA 0.722 45.901 45.100 0.132 0.000 0.875 422 G HN 0.355 nan 8.290 nan 0.000 0.672 423 K N -0.206 120.264 120.400 0.117 0.000 2.418 423 K HA 0.095 4.417 4.320 0.003 0.000 0.195 423 K C 1.997 178.664 176.600 0.112 0.000 1.035 423 K CA 0.590 56.932 56.287 0.092 0.000 1.003 423 K CB -0.219 32.321 32.500 0.068 0.000 0.793 423 K HN 0.620 nan 8.250 nan 0.000 0.494 424 H N -0.794 118.313 119.070 0.062 0.000 2.395 424 H HA -0.005 4.553 4.556 0.003 0.000 0.299 424 H C 1.478 176.842 175.328 0.060 0.000 1.070 424 H CA 1.705 57.783 56.048 0.050 0.000 1.356 424 H CB 0.375 30.160 29.762 0.039 0.000 1.401 424 H HN 0.246 nan 8.280 nan 0.000 0.524 425 G N -0.864 108.022 108.800 0.143 0.000 2.796 425 G HA2 0.317 4.279 3.960 0.003 0.000 0.210 425 G HA3 0.317 4.279 3.960 0.003 0.000 0.210 425 G C 0.734 175.669 174.900 0.058 0.000 1.146 425 G CA 0.576 45.742 45.100 0.111 0.000 0.779 425 G HN 0.819 nan 8.290 nan 0.000 0.535 426 G N -0.631 108.202 108.800 0.055 0.000 2.488 426 G HA2 -0.176 3.786 3.960 0.003 0.000 0.237 426 G HA3 -0.176 3.786 3.960 0.003 0.000 0.237 426 G C -0.091 174.831 174.900 0.037 0.000 1.209 426 G CA 0.002 45.121 45.100 0.032 0.000 0.929 426 G HN 0.577 nan 8.290 nan 0.000 0.578 427 T N 1.058 115.627 114.554 0.024 0.000 2.806 427 T HA 0.566 4.918 4.350 0.003 0.000 0.290 427 T C 0.614 175.328 174.700 0.024 0.000 0.966 427 T CA -0.017 62.094 62.100 0.019 0.000 1.060 427 T CB 0.183 69.058 68.868 0.011 0.000 0.927 427 T HN 0.565 nan 8.240 nan 0.000 0.485 428 I N 7.478 128.060 120.570 0.020 0.000 2.479 428 I HA 0.266 4.438 4.170 0.003 0.000 0.279 428 I C -2.045 174.081 176.117 0.016 0.000 1.102 428 I CA -2.253 59.061 61.300 0.023 0.000 1.196 428 I CB 0.771 38.782 38.000 0.018 0.000 1.427 428 I HN 0.309 nan 8.210 nan 0.000 0.503 429 P HA 0.126 nan 4.420 nan 0.000 0.265 429 P C -0.414 176.903 177.300 0.029 0.000 1.222 429 P CA 0.105 63.218 63.100 0.022 0.000 0.767 429 P CB 0.795 32.508 31.700 0.021 0.000 0.801 430 I N 4.766 125.355 120.570 0.032 0.000 2.353 430 I HA 0.354 4.526 4.170 0.003 0.000 0.293 430 I C 0.489 176.648 176.117 0.069 0.000 0.992 430 I CA -0.653 60.671 61.300 0.040 0.000 1.268 430 I CB 1.438 39.455 38.000 0.029 0.000 1.387 430 I HN 0.109 nan 8.210 nan 0.000 0.478 431 V N 7.863 127.823 119.914 0.076 0.000 2.777 431 V HA 0.361 4.483 4.120 0.003 0.000 0.306 431 V C -2.238 173.935 176.094 0.131 0.000 1.112 431 V CA -1.423 60.943 62.300 0.110 0.000 0.917 431 V CB 2.751 34.624 31.823 0.083 0.000 1.018 431 V HN 0.624 nan 8.190 nan 0.000 0.426 432 P HA 0.189 nan 4.420 nan 0.000 0.266 432 P C 0.061 177.469 177.300 0.180 0.000 1.195 432 P CA 0.164 63.426 63.100 0.271 0.000 0.768 432 P CB 0.231 32.070 31.700 0.231 0.000 0.838 433 T N -0.705 113.957 114.554 0.180 0.000 2.748 433 T HA 0.290 4.642 4.350 0.003 0.000 0.304 433 T C 1.428 176.201 174.700 0.122 0.000 1.041 433 T CA -0.063 62.110 62.100 0.121 0.000 1.033 433 T CB 0.483 69.409 68.868 0.096 0.000 0.995 433 T HN 0.339 nan 8.240 nan 0.000 0.536 434 A N 1.190 124.058 122.820 0.081 0.000 1.892 434 A HA -0.133 4.189 4.320 0.003 0.000 0.218 434 A C 2.204 179.828 177.584 0.066 0.000 1.188 434 A CA 2.092 54.165 52.037 0.060 0.000 0.631 434 A CB -1.218 17.809 19.000 0.044 0.000 0.822 434 A HN 0.951 nan 8.150 nan 0.000 0.447 435 E N -1.034 119.218 120.200 0.086 0.000 2.077 435 E HA -0.158 4.194 4.350 0.003 0.000 0.193 435 E C 1.651 178.333 176.600 0.136 0.000 0.989 435 E CA 1.326 57.783 56.400 0.095 0.000 0.800 435 E CB -0.472 29.287 29.700 0.098 0.000 0.746 435 E HN 0.636 nan 8.360 nan 0.000 0.452 436 F N 1.598 121.544 119.950 -0.006 0.000 2.234 436 F HA -0.136 4.393 4.527 0.003 0.000 0.299 436 F C 2.077 177.855 175.800 -0.038 0.000 1.087 436 F CA 1.168 59.154 58.000 -0.023 0.000 1.340 436 F CB -0.090 38.891 39.000 -0.031 0.000 1.031 436 F HN -0.064 nan 8.300 nan 0.000 0.500 437 Q N 0.298 120.047 119.800 -0.085 0.000 2.112 437 Q HA -0.251 4.091 4.340 0.003 0.000 0.206 437 Q C 1.664 177.547 176.000 -0.195 0.000 0.987 437 Q CA 2.041 57.743 55.803 -0.168 0.000 0.858 437 Q CB -0.710 28.006 28.738 -0.037 0.000 0.905 437 Q HN 0.426 nan 8.270 nan 0.000 0.420 438 D N -0.734 119.597 120.400 -0.116 0.000 2.371 438 D HA -0.050 4.592 4.640 0.003 0.000 0.221 438 D C 1.075 177.300 176.300 -0.125 0.000 0.986 438 D CA 0.573 54.517 54.000 -0.094 0.000 0.899 438 D CB 0.183 40.962 40.800 -0.034 0.000 0.902 438 D HN 0.099 nan 8.370 nan 0.000 0.530 439 R N -0.855 119.520 120.500 -0.209 0.000 2.476 439 R HA 0.244 4.586 4.340 0.003 0.000 0.276 439 R C 1.465 177.557 176.300 -0.347 0.000 0.941 439 R CA -0.185 55.802 56.100 -0.189 0.000 1.088 439 R CB 0.455 30.720 30.300 -0.058 0.000 1.216 439 R HN 0.079 nan 8.270 nan 0.000 0.533 440 I N 0.574 120.825 120.570 -0.531 0.000 2.335 440 I HA -0.223 3.950 4.170 0.003 0.000 0.251 440 I C 1.440 177.374 176.117 -0.306 0.000 1.129 440 I CA 1.651 62.561 61.300 -0.650 0.000 1.402 440 I CB 0.250 37.869 38.000 -0.635 0.000 1.069 440 I HN -0.021 nan 8.210 nan 0.000 0.424 441 S N 0.194 115.806 115.700 -0.148 0.000 2.528 441 S HA 0.433 4.905 4.470 0.003 0.000 0.219 441 S C 0.680 175.377 174.600 0.162 0.000 0.985 441 S CA 0.504 58.725 58.200 0.034 0.000 0.914 441 S CB -0.230 63.003 63.200 0.055 0.000 0.776 441 S HN 0.809 nan 8.310 nan 0.000 0.526 442 G N 0.894 109.747 108.800 0.088 0.000 2.541 442 G HA2 0.251 4.213 3.960 0.003 0.000 0.686 442 G HA3 0.251 4.213 3.960 0.003 0.000 0.686 442 G C -0.376 174.643 174.900 0.199 0.000 1.286 442 G CA -0.796 44.389 45.100 0.141 0.000 0.894 442 G HN 0.613 nan 8.290 nan 0.000 0.575 443 A N -0.041 122.886 122.820 0.179 0.000 2.483 443 A HA 0.723 5.045 4.320 0.003 0.000 0.238 443 A C 1.140 178.906 177.584 0.302 0.000 1.070 443 A CA 1.359 53.478 52.037 0.137 0.000 0.770 443 A CB 0.086 19.087 19.000 0.001 0.000 1.008 443 A HN 2.459 nan 8.150 nan 0.000 0.497 444 S N 0.184 115.983 115.700 0.164 0.000 2.726 444 S HA 0.414 4.886 4.470 0.003 0.000 0.308 444 S C 0.874 175.469 174.600 -0.008 0.000 1.115 444 S CA 0.101 58.441 58.200 0.232 0.000 0.965 444 S CB 1.222 64.493 63.200 0.118 0.000 1.145 444 S HN 0.835 nan 8.310 nan 0.000 0.532 445 E N 0.993 121.217 120.200 0.039 0.000 2.086 445 E HA -0.301 4.051 4.350 0.003 0.000 0.200 445 E C 1.850 178.325 176.600 -0.208 0.000 1.012 445 E CA 1.749 58.107 56.400 -0.069 0.000 0.812 445 E CB -0.234 29.481 29.700 0.026 0.000 0.743 445 E HN 0.721 nan 8.360 nan 0.000 0.453 446 K N 0.140 120.353 120.400 -0.312 0.000 2.057 446 K HA -0.192 4.130 4.320 0.003 0.000 0.207 446 K C 1.717 177.989 176.600 -0.548 0.000 1.049 446 K CA 1.890 57.812 56.287 -0.607 0.000 0.931 446 K CB -0.007 32.017 32.500 -0.794 0.000 0.714 446 K HN 0.175 nan 8.250 nan 0.000 0.440 447 D N 0.759 120.964 120.400 -0.325 0.000 2.117 447 D HA -0.140 4.502 4.640 0.003 0.000 0.198 447 D C 1.964 178.127 176.300 -0.229 0.000 0.982 447 D CA 0.882 54.756 54.000 -0.210 0.000 0.828 447 D CB 0.020 40.746 40.800 -0.124 0.000 0.967 447 D HN 0.208 nan 8.370 nan 0.000 0.464 448 I N 1.078 121.434 120.570 -0.356 0.000 2.252 448 I HA -0.173 4.000 4.170 0.003 0.000 0.245 448 I C 2.627 178.523 176.117 -0.369 0.000 1.102 448 I CA 0.599 61.613 61.300 -0.477 0.000 1.385 448 I CB -1.145 36.375 38.000 -0.800 0.000 1.064 448 I HN -0.120 nan 8.210 nan 0.000 0.414 449 V N 0.733 120.504 119.914 -0.239 0.000 2.255 449 V HA -0.315 3.807 4.120 0.003 0.000 0.247 449 V C 2.454 178.680 176.094 0.219 0.000 1.051 449 V CA 1.968 64.299 62.300 0.051 0.000 1.018 449 V CB -1.056 30.857 31.823 0.150 0.000 0.641 449 V HN 0.460 nan 8.190 nan 0.000 0.445 450 H N 0.346 119.465 119.070 0.082 0.000 2.270 450 H HA -0.148 4.410 4.556 0.003 0.000 0.299 450 H C 2.578 177.954 175.328 0.080 0.000 1.077 450 H CA 1.614 57.726 56.048 0.107 0.000 1.294 450 H CB -0.130 29.694 29.762 0.102 0.000 1.371 450 H HN 0.566 nan 8.280 nan 0.000 0.491 451 S N 0.426 116.220 115.700 0.157 0.000 2.406 451 S HA -0.071 4.401 4.470 0.003 0.000 0.228 451 S C 2.368 177.015 174.600 0.078 0.000 1.020 451 S CA 0.840 59.092 58.200 0.087 0.000 0.965 451 S CB -0.531 62.683 63.200 0.024 0.000 0.798 451 S HN 0.479 nan 8.310 nan 0.000 0.488 452 G N 1.632 110.454 108.800 0.037 0.000 2.402 452 G HA2 -0.066 3.896 3.960 0.003 0.000 0.216 452 G HA3 -0.066 3.896 3.960 0.003 0.000 0.216 452 G C 1.371 176.504 174.900 0.388 0.000 1.162 452 G CA 0.977 46.145 45.100 0.113 0.000 0.777 452 G HN 0.484 nan 8.290 nan 0.000 0.539 453 L N 1.284 122.713 121.223 0.343 0.000 2.044 453 L HA 0.306 4.648 4.340 0.003 0.000 0.205 453 L C 3.039 179.869 176.870 -0.067 0.000 1.075 453 L CA 2.010 56.963 54.840 0.188 0.000 0.747 453 L CB -0.904 41.260 42.059 0.175 0.000 0.903 453 L HN 0.217 nan 8.230 nan 0.000 0.435 454 A N -1.081 121.609 122.820 -0.216 0.000 1.883 454 A HA -0.320 4.002 4.320 0.003 0.000 0.217 454 A C 2.356 179.847 177.584 -0.154 0.000 1.186 454 A CA 1.991 53.715 52.037 -0.522 0.000 0.624 454 A CB -1.387 17.432 19.000 -0.302 0.000 0.822 454 A HN 0.653 nan 8.150 nan 0.000 0.444 455 Y N 1.063 121.314 120.300 -0.081 0.000 2.165 455 Y HA -0.238 4.314 4.550 0.003 0.000 0.286 455 Y C 2.849 178.750 175.900 0.001 0.000 1.155 455 Y CA 2.686 60.773 58.100 -0.021 0.000 1.164 455 Y CB -0.553 37.915 38.460 0.013 0.000 0.978 455 Y HN 0.383 nan 8.280 nan 0.000 0.513 456 T N -1.169 113.403 114.554 0.030 0.000 2.896 456 T HA -0.114 4.238 4.350 0.003 0.000 0.263 456 T C 1.827 176.484 174.700 -0.071 0.000 1.050 456 T CA 1.343 63.414 62.100 -0.048 0.000 1.140 456 T CB -0.225 68.721 68.868 0.129 0.000 0.877 456 T HN 0.303 nan 8.240 nan 0.000 0.457 457 M N 1.217 120.782 119.600 -0.059 0.000 2.229 457 M HA 0.052 4.534 4.480 0.003 0.000 0.264 457 M C 2.345 178.673 176.300 0.047 0.000 1.063 457 M CA 1.290 56.599 55.300 0.014 0.000 1.114 457 M CB -1.030 31.539 32.600 -0.053 0.000 1.387 457 M HN 0.442 nan 8.290 nan 0.000 0.420 458 E N 0.603 120.747 120.200 -0.092 0.000 2.112 458 E HA -0.152 4.200 4.350 0.003 0.000 0.190 458 E C 2.048 178.543 176.600 -0.174 0.000 0.979 458 E CA 0.864 57.192 56.400 -0.121 0.000 0.814 458 E CB -0.072 29.552 29.700 -0.127 0.000 0.762 458 E HN 0.446 nan 8.360 nan 0.000 0.460 459 R N -0.152 120.188 120.500 -0.267 0.000 2.148 459 R HA 0.024 4.366 4.340 0.003 0.000 0.223 459 R C 2.209 178.424 176.300 -0.142 0.000 1.088 459 R CA 1.325 57.262 56.100 -0.273 0.000 0.985 459 R CB 0.070 30.097 30.300 -0.456 0.000 0.880 459 R HN -0.018 nan 8.270 nan 0.000 0.451 460 S N -0.028 115.634 115.700 -0.063 0.000 2.425 460 S HA 0.066 4.538 4.470 0.003 0.000 0.225 460 S C 1.793 176.308 174.600 -0.142 0.000 1.024 460 S CA 0.628 58.825 58.200 -0.005 0.000 0.951 460 S CB 0.275 63.586 63.200 0.186 0.000 0.796 460 S HN 0.509 nan 8.310 nan 0.000 0.498 461 A N 2.366 125.072 122.820 -0.190 0.000 1.865 461 A HA -0.160 4.162 4.320 0.003 0.000 0.217 461 A C 2.117 179.513 177.584 -0.314 0.000 1.191 461 A CA 1.495 53.291 52.037 -0.401 0.000 0.623 461 A CB -0.520 18.246 19.000 -0.391 0.000 0.826 461 A HN 0.404 nan 8.150 nan 0.000 0.444 462 R N -0.787 119.577 120.500 -0.226 0.000 2.081 462 R HA -0.164 4.178 4.340 0.003 0.000 0.235 462 R C 2.515 178.754 176.300 -0.101 0.000 1.131 462 R CA 1.788 57.793 56.100 -0.159 0.000 0.960 462 R CB -0.352 29.871 30.300 -0.128 0.000 0.856 462 R HN 0.699 nan 8.270 nan 0.000 0.436 463 Q N 0.190 119.936 119.800 -0.090 0.000 2.170 463 Q HA -0.125 4.217 4.340 0.003 0.000 0.203 463 Q C 2.108 178.085 176.000 -0.039 0.000 0.976 463 Q CA 1.198 56.971 55.803 -0.050 0.000 0.858 463 Q CB -0.042 28.674 28.738 -0.037 0.000 0.907 463 Q HN 0.396 nan 8.270 nan 0.000 0.433 464 I N 0.057 120.580 120.570 -0.077 0.000 2.202 464 I HA -0.306 3.867 4.170 0.003 0.000 0.242 464 I C 2.280 178.406 176.117 0.016 0.000 1.091 464 I CA 1.171 62.438 61.300 -0.054 0.000 1.368 464 I CB -0.146 37.774 38.000 -0.133 0.000 1.058 464 I HN 0.285 nan 8.210 nan 0.000 0.410 465 M N -0.261 119.350 119.600 0.019 0.000 2.067 465 M HA -0.241 4.242 4.480 0.003 0.000 0.260 465 M C 2.519 178.872 176.300 0.088 0.000 1.069 465 M CA 1.753 57.121 55.300 0.113 0.000 1.117 465 M CB -0.577 32.071 32.600 0.079 0.000 1.334 465 M HN 0.104 nan 8.290 nan 0.000 0.407 466 R N -0.089 120.428 120.500 0.028 0.000 2.113 466 R HA -0.177 4.165 4.340 0.003 0.000 0.244 466 R C 1.984 178.307 176.300 0.038 0.000 1.142 466 R CA 2.281 58.390 56.100 0.016 0.000 0.953 466 R CB -0.431 29.866 30.300 -0.005 0.000 0.860 466 R HN 0.316 nan 8.270 nan 0.000 0.438 467 T N 0.170 114.763 114.554 0.065 0.000 2.777 467 T HA -0.075 4.277 4.350 0.003 0.000 0.266 467 T C 1.704 176.518 174.700 0.191 0.000 1.040 467 T CA 1.319 63.501 62.100 0.136 0.000 1.141 467 T CB -0.210 68.729 68.868 0.118 0.000 0.868 467 T HN 0.498 nan 8.240 nan 0.000 0.444 468 A N 0.754 123.658 122.820 0.141 0.000 1.930 468 A HA 0.015 4.337 4.320 0.003 0.000 0.217 468 A C 2.195 179.856 177.584 0.129 0.000 1.175 468 A CA 1.352 53.480 52.037 0.152 0.000 0.627 468 A CB -0.571 18.524 19.000 0.158 0.000 0.815 468 A HN 0.371 nan 8.150 nan 0.000 0.443 469 M N -0.331 119.322 119.600 0.089 0.000 2.213 469 M HA -0.072 4.410 4.480 0.003 0.000 0.263 469 M C 2.013 178.300 176.300 -0.022 0.000 1.062 469 M CA 1.655 56.970 55.300 0.025 0.000 1.105 469 M CB -0.229 32.370 32.600 -0.002 0.000 1.385 469 M HN 0.456 nan 8.290 nan 0.000 0.417 470 K N -1.110 119.260 120.400 -0.049 0.000 2.217 470 K HA -0.142 4.180 4.320 0.003 0.000 0.202 470 K C 0.387 176.744 176.600 -0.405 0.000 1.051 470 K CA 1.227 57.374 56.287 -0.234 0.000 0.952 470 K CB 0.128 32.448 32.500 -0.300 0.000 0.736 470 K HN 0.374 nan 8.250 nan 0.000 0.453 471 Y N 0.739 121.032 120.300 -0.012 0.000 2.612 471 Y HA 0.241 4.793 4.550 0.003 0.000 0.250 471 Y C -0.373 175.520 175.900 -0.011 0.000 1.175 471 Y CA -0.722 57.368 58.100 -0.016 0.000 1.205 471 Y CB 0.483 38.930 38.460 -0.022 0.000 1.201 471 Y HN 0.031 nan 8.280 nan 0.000 0.532 472 N N 1.226 119.976 118.700 0.084 0.000 2.688 472 N HA -0.216 4.526 4.740 0.003 0.000 0.258 472 N C 0.199 175.754 175.510 0.076 0.000 1.016 472 N CA 0.715 53.798 53.050 0.056 0.000 0.747 472 N CB -1.170 37.334 38.487 0.028 0.000 0.895 472 N HN 0.505 nan 8.380 nan 0.000 0.543 473 L N -0.789 120.491 121.223 0.095 0.000 2.607 473 L HA 0.126 4.468 4.340 0.003 0.000 0.228 473 L C 1.914 178.829 176.870 0.074 0.000 1.123 473 L CA 0.629 55.516 54.840 0.078 0.000 0.890 473 L CB -0.125 41.981 42.059 0.077 0.000 1.103 473 L HN 0.586 nan 8.230 nan 0.000 0.468 474 G N 1.113 109.964 108.800 0.084 0.000 2.665 474 G HA2 -0.383 3.579 3.960 0.003 0.000 0.326 474 G HA3 -0.383 3.579 3.960 0.003 0.000 0.326 474 G C 0.642 175.630 174.900 0.147 0.000 1.231 474 G CA 0.533 45.688 45.100 0.092 0.000 0.992 474 G HN 0.191 nan 8.290 nan 0.000 0.549 475 L N 1.472 122.759 121.223 0.105 0.000 2.611 475 L HA 0.209 4.551 4.340 0.003 0.000 0.229 475 L C 1.043 177.924 176.870 0.018 0.000 1.137 475 L CA 0.233 55.124 54.840 0.085 0.000 0.901 475 L CB 0.067 42.166 42.059 0.067 0.000 1.098 475 L HN 0.396 nan 8.230 nan 0.000 0.456 476 D N 0.905 121.319 120.400 0.025 0.000 3.032 476 D HA 0.037 4.679 4.640 0.003 0.000 0.241 476 D C 1.558 177.837 176.300 -0.034 0.000 1.196 476 D CA 0.104 54.100 54.000 -0.007 0.000 0.927 476 D CB 0.115 40.916 40.800 0.002 0.000 1.129 476 D HN 0.245 nan 8.370 nan 0.000 0.458 477 L N 0.142 121.315 121.223 -0.084 0.000 2.129 477 L HA -0.196 4.147 4.340 0.003 0.000 0.212 477 L C 2.585 179.399 176.870 -0.094 0.000 1.087 477 L CA 0.954 55.717 54.840 -0.129 0.000 0.757 477 L CB -0.340 41.538 42.059 -0.301 0.000 0.896 477 L HN 0.225 nan 8.230 nan 0.000 0.434 478 R N 0.421 120.868 120.500 -0.089 0.000 2.080 478 R HA -0.211 4.132 4.340 0.003 0.000 0.236 478 R C 2.451 178.777 176.300 0.043 0.000 1.137 478 R CA 2.267 58.339 56.100 -0.048 0.000 0.943 478 R CB -0.519 29.684 30.300 -0.160 0.000 0.846 478 R HN 0.403 nan 8.270 nan 0.000 0.431 479 T N -1.475 113.063 114.554 -0.026 0.000 2.915 479 T HA 0.040 4.392 4.350 0.003 0.000 0.269 479 T C 1.902 176.588 174.700 -0.022 0.000 1.071 479 T CA 1.014 63.098 62.100 -0.027 0.000 1.132 479 T CB -0.189 68.625 68.868 -0.091 0.000 0.878 479 T HN 0.398 nan 8.240 nan 0.000 0.479 480 A N 1.857 124.663 122.820 -0.023 0.000 1.877 480 A HA 0.280 4.602 4.320 0.003 0.000 0.216 480 A C 2.906 180.475 177.584 -0.026 0.000 1.186 480 A CA 2.111 54.135 52.037 -0.021 0.000 0.620 480 A CB -1.611 17.392 19.000 0.005 0.000 0.822 480 A HN 0.826 nan 8.150 nan 0.000 0.443 481 A N -1.084 121.719 122.820 -0.027 0.000 1.869 481 A HA -0.205 4.117 4.320 0.003 0.000 0.218 481 A C 2.086 179.606 177.584 -0.106 0.000 1.203 481 A CA 1.896 53.895 52.037 -0.064 0.000 0.638 481 A CB -1.162 17.792 19.000 -0.076 0.000 0.831 481 A HN 0.606 nan 8.150 nan 0.000 0.450 482 Y N -0.277 119.949 120.300 -0.123 0.000 2.151 482 Y HA -0.221 4.330 4.550 0.003 0.000 0.284 482 Y C 2.661 178.419 175.900 -0.237 0.000 1.166 482 Y CA 1.639 59.621 58.100 -0.196 0.000 1.163 482 Y CB -0.630 37.688 38.460 -0.237 0.000 0.974 482 Y HN 0.107 nan 8.280 nan 0.000 0.511 483 V N 0.451 120.318 119.914 -0.079 0.000 2.287 483 V HA -0.339 3.783 4.120 0.003 0.000 0.248 483 V C 1.981 178.015 176.094 -0.101 0.000 1.053 483 V CA 2.106 64.312 62.300 -0.156 0.000 1.027 483 V CB -0.604 31.091 31.823 -0.213 0.000 0.646 483 V HN 0.481 nan 8.190 nan 0.000 0.447 484 N N 0.657 119.322 118.700 -0.058 0.000 2.069 484 N HA -0.154 4.589 4.740 0.003 0.000 0.191 484 N C 1.938 177.443 175.510 -0.007 0.000 1.031 484 N CA 1.814 54.851 53.050 -0.021 0.000 0.852 484 N CB -0.745 37.733 38.487 -0.014 0.000 1.018 484 N HN 0.481 nan 8.380 nan 0.000 0.423 485 A N 1.326 124.130 122.820 -0.028 0.000 1.892 485 A HA -0.134 4.188 4.320 0.003 0.000 0.218 485 A C 2.365 179.989 177.584 0.068 0.000 1.188 485 A CA 1.299 53.352 52.037 0.026 0.000 0.631 485 A CB -0.833 18.151 19.000 -0.027 0.000 0.822 485 A HN 0.266 nan 8.150 nan 0.000 0.447 486 I N -1.199 119.360 120.570 -0.018 0.000 2.439 486 I HA -0.184 3.988 4.170 0.003 0.000 0.251 486 I C 2.499 178.662 176.117 0.076 0.000 1.139 486 I CA 1.463 62.762 61.300 -0.002 0.000 1.438 486 I CB -0.188 37.659 38.000 -0.254 0.000 1.085 486 I HN 0.506 nan 8.210 nan 0.000 0.427 487 E N 1.157 121.375 120.200 0.031 0.000 2.072 487 E HA -0.215 4.137 4.350 0.003 0.000 0.191 487 E C 2.107 178.796 176.600 0.149 0.000 0.985 487 E CA 1.127 57.567 56.400 0.067 0.000 0.801 487 E CB 0.208 29.921 29.700 0.021 0.000 0.750 487 E HN 0.359 nan 8.360 nan 0.000 0.452 488 K N -0.183 120.289 120.400 0.121 0.000 2.025 488 K HA -0.097 4.225 4.320 0.003 0.000 0.207 488 K C 2.129 178.818 176.600 0.148 0.000 1.049 488 K CA 1.394 57.758 56.287 0.129 0.000 0.933 488 K CB -0.017 32.548 32.500 0.109 0.000 0.714 488 K HN 0.020 nan 8.250 nan 0.000 0.438 489 V N 1.200 121.198 119.914 0.140 0.000 2.358 489 V HA -0.228 3.894 4.120 0.003 0.000 0.246 489 V C 1.972 178.193 176.094 0.211 0.000 1.047 489 V CA 1.587 63.924 62.300 0.062 0.000 1.035 489 V CB -0.540 31.303 31.823 0.034 0.000 0.658 489 V HN 0.217 nan 8.190 nan 0.000 0.452 490 F N 1.484 121.508 119.950 0.124 0.000 2.065 490 F HA -0.280 4.249 4.527 0.003 0.000 0.298 490 F C 2.705 178.593 175.800 0.147 0.000 1.112 490 F CA 2.467 60.544 58.000 0.130 0.000 1.212 490 F CB -0.307 38.733 39.000 0.067 0.000 0.975 490 F HN -0.055 nan 8.300 nan 0.000 0.476 491 R N 0.101 120.787 120.500 0.310 0.000 2.103 491 R HA -0.186 4.156 4.340 0.003 0.000 0.242 491 R C 2.007 178.340 176.300 0.054 0.000 1.142 491 R CA 2.196 58.406 56.100 0.184 0.000 0.960 491 R CB -0.685 29.730 30.300 0.191 0.000 0.858 491 R HN 0.341 nan 8.270 nan 0.000 0.439 492 V N -0.031 119.925 119.914 0.070 0.000 2.261 492 V HA -0.261 3.861 4.120 0.003 0.000 0.246 492 V C 1.948 178.008 176.094 -0.057 0.000 1.047 492 V CA 1.909 64.221 62.300 0.020 0.000 1.015 492 V CB -0.780 31.078 31.823 0.058 0.000 0.642 492 V HN 0.340 nan 8.190 nan 0.000 0.446 493 Y N 0.726 120.955 120.300 -0.118 0.000 2.165 493 Y HA -0.256 4.296 4.550 0.003 0.000 0.286 493 Y C 2.594 178.364 175.900 -0.217 0.000 1.155 493 Y CA 2.182 60.187 58.100 -0.158 0.000 1.164 493 Y CB -0.589 37.744 38.460 -0.211 0.000 0.978 493 Y HN 0.319 nan 8.280 nan 0.000 0.513 494 N N 0.295 118.874 118.700 -0.200 0.000 2.039 494 N HA -0.215 4.527 4.740 0.003 0.000 0.193 494 N C 1.400 176.873 175.510 -0.062 0.000 1.044 494 N CA 1.538 54.459 53.050 -0.214 0.000 0.847 494 N CB -0.113 38.206 38.487 -0.279 0.000 1.030 494 N HN 0.439 nan 8.380 nan 0.000 0.422 495 E N -0.275 119.907 120.200 -0.029 0.000 2.418 495 E HA -0.030 4.322 4.350 0.003 0.000 0.197 495 E C 1.145 177.743 176.600 -0.004 0.000 1.026 495 E CA 0.307 56.707 56.400 0.000 0.000 0.862 495 E CB 0.117 29.827 29.700 0.018 0.000 0.799 495 E HN 0.415 nan 8.360 nan 0.000 0.518 496 A N 0.279 123.088 122.820 -0.019 0.000 2.275 496 A HA 0.315 4.637 4.320 0.003 0.000 0.212 496 A C 1.640 179.228 177.584 0.007 0.000 1.201 496 A CA 0.585 52.612 52.037 -0.016 0.000 0.843 496 A CB -0.172 18.797 19.000 -0.052 0.000 0.873 496 A HN 0.281 nan 8.150 nan 0.000 0.492 497 G N -1.877 106.930 108.800 0.013 0.000 2.136 497 G HA2 -0.194 3.768 3.960 0.003 0.000 0.242 497 G HA3 -0.194 3.768 3.960 0.003 0.000 0.242 497 G C 0.939 175.864 174.900 0.042 0.000 0.989 497 G CA 0.394 45.512 45.100 0.030 0.000 0.682 497 G HN 1.257 nan 8.290 nan 0.000 0.522 498 V N -1.975 117.964 119.914 0.042 0.000 0.639 498 V HA -0.338 3.784 4.120 0.003 0.000 0.092 498 V C 1.264 177.414 176.094 0.092 0.000 1.425 498 V CA 3.514 65.869 62.300 0.091 0.000 3.259 498 V CB -1.539 30.332 31.823 0.080 0.000 0.513 498 V HN 2.160 nan 8.190 nan 0.000 0.516 499 T N -0.346 114.257 114.554 0.082 0.000 2.840 499 T HA 0.589 4.941 4.350 0.003 0.000 0.317 499 T C -1.173 173.595 174.700 0.113 0.000 1.401 499 T CA -0.056 62.106 62.100 0.103 0.000 1.028 499 T CB 1.449 70.311 68.868 -0.010 0.000 1.317 499 T HN 1.081 nan 8.240 nan 0.000 0.495 500 F N 2.459 122.414 119.950 0.009 0.000 2.662 500 F HA 0.467 4.996 4.527 0.003 0.000 0.343 500 F C 0.842 176.648 175.800 0.011 0.000 1.302 500 F CA -0.859 57.146 58.000 0.008 0.000 1.142 500 F CB -1.228 37.776 39.000 0.006 0.000 1.524 500 F HN 0.289 nan 8.300 nan 0.000 0.668 501 T N 0.000 114.514 114.554 -0.066 0.000 3.816 501 T HA 0.000 4.352 4.350 0.003 0.000 0.228 501 T CA 0.000 62.033 62.100 -0.111 0.000 1.349 501 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658