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 2w41_1_A DATA FIRST_RESID -4 DATA SEQUENCE SEFGSMNVIL SIDQSTQSTK VFFYDEELNI VHSNNLNHEQ KCLKPGWYEH DATA SEQUENCE DPIEIMTNLY NLMNEGIKVL KDKYTSVIIK CIGITNQRET VIIWDRITGK DATA SEQUENCE PLYNAIVWLD TRVEELVTEF SAKYNNNDIQ KKTGTYFNTY FSAFKILWLI DATA SEQUENCE QNNPEIKQKI DDGTAVIGNI NTWLIFNLTK GNCYTDVTNA SRTLLMDINT DATA SEQUENCE LQWDEKMCKI FNITNMSVLP EIKSNCSNFG LVKSEHVPDY LNIPITGCIG DATA SEQUENCE DQQSACIGQA IFDEGEAKCT YGTGVFLLIN TGEKVVYSTC GLITTICYKF DATA SEQUENCE NDNDKPKYAL EGSIGTAGSG VSWLLKNKLI DDPSEASDIM EKCENTTGVI DATA SEQUENCE FVPAFSGLYA PRWRSDARAS IYGMTFNTER SHIVRALLEG IAFQLNEIVD DATA SEQUENCE SLTSDMGIEM LHVLRCDGGM TKNKPFMQFN SDIINTKIEV SKYKEVTSLG DATA SEQUENCE AAVLAGLEVK IWDSLDSVKS LLRRSDAVFH SKMDDKKRKK KTSEWNKAVE DATA SEQUENCE RTLIQL 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 -4 S HA 0.000 nan 4.470 nan 0.000 0.327 -4 S C 0.000 174.462 174.600 -0.229 0.000 1.055 -4 S CA 0.000 58.083 58.200 -0.196 0.000 1.107 -4 S CB 0.000 63.042 63.200 -0.263 0.000 0.593 -3 E N 0.706 120.657 120.200 -0.415 0.000 2.447 -3 E HA 0.292 4.642 4.350 0.000 0.000 0.195 -3 E C 0.185 176.691 176.600 -0.158 0.000 1.028 -3 E CA 0.407 56.596 56.400 -0.352 0.000 0.876 -3 E CB 0.008 29.443 29.700 -0.442 0.000 0.885 -3 E HN 0.332 nan 8.360 nan 0.000 0.500 -2 F N 0.894 120.747 119.950 -0.161 0.000 2.664 -2 F HA 0.433 4.960 4.527 0.000 0.000 0.301 -2 F C 1.328 177.136 175.800 0.013 0.000 1.126 -2 F CA -0.039 57.858 58.000 -0.171 0.000 1.373 -2 F CB -0.201 38.542 39.000 -0.429 0.000 1.042 -2 F HN 0.042 nan 8.300 nan 0.000 0.535 -1 G N -0.192 108.745 108.800 0.229 0.000 2.615 -1 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 -1 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 -1 G C -0.210 174.850 174.900 0.268 0.000 1.339 -1 G CA -0.671 44.559 45.100 0.217 0.000 0.884 -1 G HN 0.151 nan 8.290 nan 0.000 0.559 0 S N -0.525 115.274 115.700 0.164 0.000 2.576 0 S HA 0.605 5.075 4.470 0.000 0.000 0.276 0 S C 0.245 174.858 174.600 0.022 0.000 1.339 0 S CA 0.978 59.229 58.200 0.085 0.000 1.039 0 S CB 1.211 64.436 63.200 0.042 0.000 0.902 0 S HN 1.208 nan 8.310 nan 0.000 0.516 1 M N 4.155 123.703 119.600 -0.088 0.000 2.284 1 M HA 0.333 4.813 4.480 0.000 0.000 0.229 1 M C -2.110 174.103 176.300 -0.145 0.000 0.984 1 M CA -0.654 54.500 55.300 -0.244 0.000 1.016 1 M CB 0.811 32.993 32.600 -0.698 0.000 2.379 1 M HN 0.329 nan 8.290 nan 0.000 0.459 2 N N 3.421 122.069 118.700 -0.086 0.000 2.414 2 N HA 0.617 5.357 4.740 0.000 0.000 0.256 2 N C -0.686 174.816 175.510 -0.013 0.000 1.029 2 N CA -0.214 52.806 53.050 -0.050 0.000 0.948 2 N CB 1.393 39.851 38.487 -0.050 0.000 1.102 2 N HN 0.582 nan 8.380 nan 0.000 0.496 3 V N -0.158 119.774 119.914 0.029 0.000 2.960 3 V HA 0.675 4.795 4.120 0.000 0.000 0.315 3 V C -0.156 176.015 176.094 0.129 0.000 1.087 3 V CA -1.005 61.366 62.300 0.118 0.000 0.982 3 V CB 1.736 33.689 31.823 0.217 0.000 1.039 3 V HN 0.403 nan 8.190 nan 0.000 0.437 4 I N 3.397 124.074 120.570 0.178 0.000 2.339 4 I HA 0.381 4.552 4.170 0.000 0.000 0.290 4 I C -0.543 175.675 176.117 0.169 0.000 0.994 4 I CA -0.683 60.708 61.300 0.151 0.000 1.191 4 I CB 1.638 39.724 38.000 0.143 0.000 1.343 4 I HN 0.570 nan 8.210 nan 0.000 0.458 5 L N 6.572 127.847 121.223 0.087 0.000 2.315 5 L HA 0.294 4.634 4.340 0.000 0.000 0.283 5 L C 0.160 177.027 176.870 -0.006 0.000 1.089 5 L CA 0.711 55.508 54.840 -0.071 0.000 0.833 5 L CB 0.990 43.009 42.059 -0.068 0.000 1.170 5 L HN 0.572 nan 8.230 nan 0.000 0.442 6 S N 6.003 121.730 115.700 0.045 0.000 2.474 6 S HA 0.602 5.072 4.470 0.000 0.000 0.321 6 S C -0.346 174.302 174.600 0.080 0.000 1.080 6 S CA -0.669 57.585 58.200 0.089 0.000 1.106 6 S CB 0.180 63.485 63.200 0.174 0.000 0.984 6 S HN 0.526 nan 8.310 nan 0.000 0.464 7 I N 4.330 124.910 120.570 0.016 0.000 2.325 7 I HA 0.285 4.456 4.170 0.000 0.000 0.291 7 I C -0.152 175.995 176.117 0.050 0.000 1.019 7 I CA -0.349 60.957 61.300 0.010 0.000 1.302 7 I CB 1.090 39.060 38.000 -0.050 0.000 1.401 7 I HN 0.509 nan 8.210 nan 0.000 0.485 8 D N 6.681 127.147 120.400 0.111 0.000 2.472 8 D HA 0.055 4.695 4.640 0.000 0.000 0.234 8 D C -0.433 175.915 176.300 0.081 0.000 1.088 8 D CA -0.449 53.614 54.000 0.105 0.000 0.882 8 D CB 0.820 41.733 40.800 0.188 0.000 1.037 8 D HN 0.255 nan 8.370 nan 0.000 0.520 9 Q N 2.645 122.473 119.800 0.046 0.000 2.423 9 Q HA 0.198 4.538 4.340 0.000 0.000 0.235 9 Q C -0.526 175.525 176.000 0.086 0.000 1.100 9 Q CA -0.006 55.828 55.803 0.052 0.000 0.908 9 Q CB 0.613 29.363 28.738 0.020 0.000 1.312 9 Q HN 0.349 nan 8.270 nan 0.000 0.497 10 S N 1.288 117.066 115.700 0.130 0.000 2.686 10 S HA 0.290 4.761 4.470 0.000 0.000 0.270 10 S C 1.202 175.947 174.600 0.242 0.000 1.194 10 S CA -0.273 58.017 58.200 0.151 0.000 0.990 10 S CB 0.910 64.192 63.200 0.136 0.000 1.029 10 S HN 0.667 nan 8.310 nan 0.000 0.560 11 T N 1.518 116.241 114.554 0.281 0.000 2.708 11 T HA -0.112 4.238 4.350 0.000 0.000 0.266 11 T C 1.738 176.598 174.700 0.267 0.000 1.037 11 T CA 1.517 63.866 62.100 0.415 0.000 1.146 11 T CB -0.277 68.871 68.868 0.466 0.000 0.865 11 T HN 0.437 nan 8.240 nan 0.000 0.435 12 Q N 0.669 120.530 119.800 0.101 0.000 2.204 12 Q HA 0.148 4.489 4.340 0.000 0.000 0.198 12 Q C 0.837 176.597 176.000 -0.399 0.000 0.946 12 Q CA 0.455 56.207 55.803 -0.085 0.000 0.859 12 Q CB 0.461 29.210 28.738 0.020 0.000 0.946 12 Q HN 0.608 nan 8.270 nan 0.000 0.474 13 S N -2.775 112.837 115.700 -0.147 0.000 2.688 13 S HA 0.626 5.096 4.470 0.000 0.000 0.275 13 S C -0.906 173.782 174.600 0.147 0.000 1.175 13 S CA -0.931 57.233 58.200 -0.060 0.000 0.818 13 S CB 1.637 64.814 63.200 -0.038 0.000 1.157 13 S HN -0.093 nan 8.310 nan 0.000 0.482 14 T N 1.526 116.155 114.554 0.124 0.000 2.786 14 T HA 0.572 4.922 4.350 0.000 0.000 0.283 14 T C -0.890 173.822 174.700 0.020 0.000 0.992 14 T CA -0.612 61.534 62.100 0.075 0.000 0.954 14 T CB 0.949 69.842 68.868 0.042 0.000 0.934 14 T HN 0.546 nan 8.240 nan 0.000 0.440 15 K N 1.914 122.327 120.400 0.022 0.000 2.207 15 K HA 0.718 5.038 4.320 0.000 0.000 0.255 15 K C -0.537 176.003 176.600 -0.100 0.000 0.941 15 K CA -0.940 55.311 56.287 -0.059 0.000 0.825 15 K CB 1.934 34.476 32.500 0.071 0.000 1.119 15 K HN 0.475 nan 8.250 nan 0.000 0.430 16 V N -0.241 119.511 119.914 -0.269 0.000 2.495 16 V HA 0.632 4.752 4.120 0.000 0.000 0.298 16 V C -1.096 174.678 176.094 -0.535 0.000 1.031 16 V CA -0.815 61.319 62.300 -0.276 0.000 0.871 16 V CB 0.665 32.369 31.823 -0.197 0.000 0.988 16 V HN 0.529 nan 8.190 nan 0.000 0.432 17 F N 4.079 123.915 119.950 -0.189 0.000 2.467 17 F HA 0.680 5.207 4.527 0.000 0.000 0.336 17 F C -0.394 175.253 175.800 -0.254 0.000 1.123 17 F CA -0.651 57.257 58.000 -0.154 0.000 0.964 17 F CB 1.954 40.926 39.000 -0.046 0.000 1.136 17 F HN 0.429 nan 8.300 nan 0.000 0.447 18 F N 3.648 123.653 119.950 0.092 0.000 2.335 18 F HA 0.348 4.875 4.527 0.000 0.000 0.365 18 F C -0.467 175.366 175.800 0.055 0.000 1.122 18 F CA -0.852 57.226 58.000 0.129 0.000 1.151 18 F CB 0.109 39.189 39.000 0.132 0.000 1.282 18 F HN 0.333 nan 8.300 nan 0.000 0.513 19 Y N 1.904 122.349 120.300 0.242 0.000 2.310 19 Y HA 0.227 4.777 4.550 0.000 0.000 0.326 19 Y C 0.645 176.645 175.900 0.166 0.000 1.151 19 Y CA -0.982 57.236 58.100 0.196 0.000 1.195 19 Y CB 0.717 39.269 38.460 0.154 0.000 1.210 19 Y HN 0.559 nan 8.280 nan 0.000 0.483 20 D N 0.027 120.595 120.400 0.281 0.000 2.447 20 D HA 0.048 4.688 4.640 0.000 0.000 0.265 20 D C 0.028 176.476 176.300 0.247 0.000 1.250 20 D CA -0.389 53.727 54.000 0.193 0.000 1.046 20 D CB 0.487 41.358 40.800 0.117 0.000 1.095 20 D HN 0.631 nan 8.370 nan 0.000 0.555 21 E N -1.250 119.058 120.200 0.179 0.000 2.489 21 E HA 0.002 4.352 4.350 0.000 0.000 0.193 21 E C 0.340 177.195 176.600 0.426 0.000 1.057 21 E CA 0.270 56.810 56.400 0.234 0.000 0.866 21 E CB 0.068 29.765 29.700 -0.005 0.000 0.916 21 E HN 0.376 nan 8.360 nan 0.000 0.500 22 E N 0.101 120.480 120.200 0.298 0.000 2.481 22 E HA 0.174 4.524 4.350 0.000 0.000 0.198 22 E C 0.063 176.807 176.600 0.239 0.000 1.027 22 E CA -0.040 56.508 56.400 0.247 0.000 0.900 22 E CB 0.178 29.980 29.700 0.169 0.000 0.993 22 E HN 0.102 nan 8.360 nan 0.000 0.482 23 L N 0.360 121.769 121.223 0.311 0.000 3.754 23 L HA -0.264 4.076 4.340 0.000 0.000 0.410 23 L C -0.687 176.447 176.870 0.439 0.000 1.230 23 L CA -0.034 55.026 54.840 0.366 0.000 0.901 23 L CB -2.175 39.947 42.059 0.106 0.000 1.982 23 L HN 0.147 nan 8.230 nan 0.000 0.822 24 N N 0.165 119.063 118.700 0.330 0.000 2.487 24 N HA 0.617 5.357 4.740 0.000 0.000 0.292 24 N C 0.072 175.650 175.510 0.112 0.000 1.108 24 N CA -0.667 52.518 53.050 0.224 0.000 0.956 24 N CB 1.197 39.778 38.487 0.156 0.000 1.176 24 N HN 0.169 nan 8.380 nan 0.000 0.484 25 I N 2.830 123.396 120.570 -0.005 0.000 2.329 25 I HA -0.020 4.150 4.170 0.000 0.000 0.295 25 I C 1.556 177.695 176.117 0.036 0.000 1.109 25 I CA -0.329 60.886 61.300 -0.141 0.000 1.297 25 I CB 0.394 38.341 38.000 -0.089 0.000 1.433 25 I HN 0.531 nan 8.210 nan 0.000 0.509 26 V N 3.197 123.162 119.914 0.085 0.000 2.453 26 V HA -0.050 4.071 4.120 0.000 0.000 0.247 26 V C 0.839 177.068 176.094 0.224 0.000 1.048 26 V CA 1.099 63.485 62.300 0.144 0.000 1.049 26 V CB -0.600 31.283 31.823 0.099 0.000 0.672 26 V HN 0.793 nan 8.190 nan 0.000 0.457 27 H N -0.305 118.839 119.070 0.122 0.000 3.046 27 H HA 0.615 5.172 4.556 0.000 0.000 0.361 27 H C -1.494 173.937 175.328 0.172 0.000 1.235 27 H CA 0.130 56.247 56.048 0.116 0.000 1.146 27 H CB 2.312 32.081 29.762 0.011 0.000 1.859 27 H HN 0.529 nan 8.280 nan 0.000 0.548 28 S N 3.797 119.183 115.700 -0.523 0.000 2.550 28 S HA 0.476 4.946 4.470 0.000 0.000 0.270 28 S C -1.399 172.819 174.600 -0.636 0.000 1.145 28 S CA -0.986 56.864 58.200 -0.583 0.000 0.852 28 S CB 2.698 65.472 63.200 -0.710 0.000 1.119 28 S HN 0.710 nan 8.310 nan 0.000 0.465 29 N N 0.553 118.979 118.700 -0.458 0.000 2.853 29 N HA 0.632 5.372 4.740 0.000 0.000 0.258 29 N C -1.980 173.401 175.510 -0.214 0.000 1.444 29 N CA -0.364 52.529 53.050 -0.262 0.000 0.837 29 N CB 2.106 40.521 38.487 -0.120 0.000 1.489 29 N HN 1.014 nan 8.380 nan 0.000 0.529 30 N N 0.250 118.881 118.700 -0.114 0.000 3.020 30 N HA 0.440 5.180 4.740 0.000 0.000 0.248 30 N C -1.990 173.504 175.510 -0.027 0.000 1.480 30 N CA -0.421 52.586 53.050 -0.072 0.000 0.874 30 N CB 1.146 39.592 38.487 -0.068 0.000 1.433 30 N HN 0.445 nan 8.380 nan 0.000 0.530 31 L N 1.099 122.317 121.223 -0.008 0.000 2.580 31 L HA 0.326 4.666 4.340 0.000 0.000 0.266 31 L C -0.830 176.045 176.870 0.008 0.000 0.955 31 L CA -0.865 53.978 54.840 0.006 0.000 0.886 31 L CB 1.747 43.817 42.059 0.019 0.000 1.263 31 L HN 0.504 nan 8.230 nan 0.000 0.406 32 N N 2.686 121.370 118.700 -0.028 0.000 2.305 32 N HA 0.123 4.864 4.740 0.000 0.000 0.232 32 N C -0.580 174.896 175.510 -0.057 0.000 1.274 32 N CA 0.287 53.276 53.050 -0.100 0.000 0.870 32 N CB 0.283 38.718 38.487 -0.087 0.000 1.105 32 N HN 0.524 nan 8.380 nan 0.000 0.436 33 H N -2.048 117.001 119.070 -0.035 0.000 2.928 33 H HA 0.382 4.939 4.556 0.000 0.000 0.371 33 H C -0.835 174.484 175.328 -0.014 0.000 1.186 33 H CA -0.834 55.188 56.048 -0.044 0.000 1.134 33 H CB 1.173 30.876 29.762 -0.098 0.000 1.824 33 H HN 0.478 nan 8.280 nan 0.000 0.554 34 E N 1.235 121.519 120.200 0.141 0.000 2.316 34 E HA 0.001 4.351 4.350 0.000 0.000 0.275 34 E C -0.557 176.162 176.600 0.199 0.000 1.029 34 E CA -0.609 55.851 56.400 0.100 0.000 0.871 34 E CB 0.659 30.404 29.700 0.075 0.000 1.022 34 E HN 0.382 nan 8.360 nan 0.000 0.418 35 Q N 4.037 123.906 119.800 0.116 0.000 2.472 35 Q HA 0.129 4.469 4.340 0.000 0.000 0.227 35 Q C -0.784 175.148 176.000 -0.114 0.000 1.156 35 Q CA 0.064 55.932 55.803 0.108 0.000 0.924 35 Q CB 0.434 29.192 28.738 0.033 0.000 1.354 35 Q HN 0.278 nan 8.270 nan 0.000 0.525 36 K N 1.774 122.149 120.400 -0.041 0.000 2.262 36 K HA 0.227 4.547 4.320 0.000 0.000 0.288 36 K C -0.396 176.107 176.600 -0.162 0.000 1.090 36 K CA -0.187 56.058 56.287 -0.070 0.000 0.918 36 K CB 0.338 32.850 32.500 0.020 0.000 1.139 36 K HN 0.467 nan 8.250 nan 0.000 0.462 37 C N 5.080 124.257 119.300 -0.205 0.000 2.364 37 C HA 0.077 4.537 4.460 0.000 0.000 0.405 37 C C 1.830 176.782 174.990 -0.063 0.000 1.122 37 C CA -0.784 58.135 59.018 -0.164 0.000 1.601 37 C CB -1.735 25.850 27.740 -0.258 0.000 1.601 37 C HN 0.835 nan 8.230 nan 0.000 0.509 38 L N 2.671 123.895 121.223 0.002 0.000 2.002 38 L HA -0.144 4.196 4.340 0.000 0.000 0.242 38 L C 1.605 178.371 176.870 -0.172 0.000 1.095 38 L CA 2.127 56.930 54.840 -0.062 0.000 0.834 38 L CB -0.466 41.584 42.059 -0.015 0.000 0.918 38 L HN 0.606 nan 8.230 nan 0.000 0.438 39 K N -0.127 120.062 120.400 -0.350 0.000 2.240 39 K HA 0.395 4.715 4.320 0.000 0.000 0.237 39 K C -2.560 173.917 176.600 -0.206 0.000 1.027 39 K CA -1.755 54.321 56.287 -0.352 0.000 0.937 39 K CB -0.531 31.637 32.500 -0.553 0.000 1.171 39 K HN 0.100 nan 8.250 nan 0.000 0.479 40 P HA 0.076 nan 4.420 nan 0.000 0.269 40 P C 0.447 177.781 177.300 0.057 0.000 1.209 40 P CA 0.951 64.031 63.100 -0.033 0.000 0.776 40 P CB 0.386 32.070 31.700 -0.026 0.000 0.876 41 G N -0.404 108.454 108.800 0.097 0.000 2.234 41 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 41 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 41 G C -0.419 174.617 174.900 0.227 0.000 0.987 41 G CA -0.421 44.764 45.100 0.141 0.000 0.625 41 G HN 0.351 nan 8.290 nan 0.000 0.532 42 W N -0.019 121.236 121.300 -0.075 0.000 2.381 42 W HA 0.782 5.442 4.660 0.000 0.000 0.329 42 W C 0.075 176.568 176.519 -0.043 0.000 1.157 42 W CA -0.855 56.436 57.345 -0.090 0.000 1.240 42 W CB 0.452 29.855 29.460 -0.094 0.000 1.199 42 W HN 0.142 nan 8.180 nan 0.000 0.579 43 Y N 1.975 122.264 120.300 -0.017 0.000 2.264 43 Y HA 0.205 4.755 4.550 0.000 0.000 0.321 43 Y C -0.487 175.292 175.900 -0.201 0.000 1.199 43 Y CA -0.644 57.390 58.100 -0.110 0.000 1.175 43 Y CB 0.955 39.301 38.460 -0.190 0.000 1.213 43 Y HN 0.454 nan 8.280 nan 0.000 0.414 44 E N 3.536 123.795 120.200 0.099 0.000 2.392 44 E HA 0.469 4.819 4.350 0.000 0.000 0.269 44 E C -1.583 175.014 176.600 -0.005 0.000 0.924 44 E CA -1.233 55.159 56.400 -0.014 0.000 0.784 44 E CB 3.020 32.734 29.700 0.023 0.000 1.292 44 E HN 0.603 nan 8.360 nan 0.000 0.447 45 H N -0.277 118.844 119.070 0.086 0.000 2.768 45 H HA 0.176 4.732 4.556 0.000 0.000 0.371 45 H C -1.230 174.080 175.328 -0.029 0.000 1.151 45 H CA -1.049 55.036 56.048 0.062 0.000 1.165 45 H CB 1.941 31.721 29.762 0.029 0.000 1.722 45 H HN 0.344 nan 8.280 nan 0.000 0.543 46 D N 3.102 123.569 120.400 0.112 0.000 2.352 46 D HA 0.081 4.721 4.640 0.000 0.000 0.245 46 D C -1.795 174.488 176.300 -0.028 0.000 1.224 46 D CA -2.451 51.556 54.000 0.012 0.000 0.879 46 D CB 1.303 42.116 40.800 0.022 0.000 1.057 46 D HN 0.254 nan 8.370 nan 0.000 0.491 47 P HA -0.071 nan 4.420 nan 0.000 0.219 47 P C 1.349 178.770 177.300 0.202 0.000 1.146 47 P CA 0.805 63.819 63.100 -0.143 0.000 0.808 47 P CB 0.281 31.535 31.700 -0.743 0.000 0.779 48 I N -0.674 119.977 120.570 0.134 0.000 2.500 48 I HA -0.135 4.035 4.170 0.000 0.000 0.252 48 I C 2.512 178.652 176.117 0.038 0.000 1.142 48 I CA 1.137 62.522 61.300 0.142 0.000 1.451 48 I CB -0.561 37.500 38.000 0.101 0.000 1.093 48 I HN -0.034 nan 8.210 nan 0.000 0.430 49 E N 1.688 121.899 120.200 0.018 0.000 2.031 49 E HA -0.219 4.131 4.350 0.000 0.000 0.193 49 E C 2.377 178.950 176.600 -0.045 0.000 0.994 49 E CA 1.460 57.859 56.400 -0.001 0.000 0.800 49 E CB -0.050 29.664 29.700 0.024 0.000 0.752 49 E HN 0.423 nan 8.360 nan 0.000 0.447 50 I N 0.699 121.212 120.570 -0.097 0.000 2.113 50 I HA -0.357 3.813 4.170 0.000 0.000 0.242 50 I C 2.703 178.720 176.117 -0.167 0.000 1.064 50 I CA 1.192 62.393 61.300 -0.165 0.000 1.320 50 I CB -0.337 37.536 38.000 -0.210 0.000 1.028 50 I HN 0.317 nan 8.210 nan 0.000 0.406 51 M N -0.115 119.385 119.600 -0.166 0.000 2.117 51 M HA -0.168 4.312 4.480 0.000 0.000 0.262 51 M C 2.397 178.308 176.300 -0.648 0.000 1.065 51 M CA 2.004 57.016 55.300 -0.480 0.000 1.114 51 M CB -1.455 30.847 32.600 -0.496 0.000 1.361 51 M HN 0.239 nan 8.290 nan 0.000 0.408 52 T N 0.527 114.898 114.554 -0.304 0.000 2.851 52 T HA -0.056 4.294 4.350 0.000 0.000 0.262 52 T C 1.594 176.246 174.700 -0.079 0.000 1.043 52 T CA 1.019 63.035 62.100 -0.139 0.000 1.140 52 T CB -0.164 68.687 68.868 -0.028 0.000 0.872 52 T HN 0.286 nan 8.240 nan 0.000 0.446 53 N N 1.653 120.307 118.700 -0.076 0.000 2.037 53 N HA -0.101 4.640 4.740 0.000 0.000 0.196 53 N C 1.715 177.182 175.510 -0.072 0.000 1.034 53 N CA 0.867 53.892 53.050 -0.041 0.000 0.861 53 N CB -0.847 37.634 38.487 -0.010 0.000 1.039 53 N HN 0.193 nan 8.380 nan 0.000 0.427 54 L N 0.526 121.644 121.223 -0.174 0.000 1.971 54 L HA -0.197 4.143 4.340 0.000 0.000 0.215 54 L C 1.864 178.666 176.870 -0.114 0.000 1.072 54 L CA 1.692 56.412 54.840 -0.200 0.000 0.758 54 L CB -1.146 40.714 42.059 -0.332 0.000 0.889 54 L HN 0.135 nan 8.230 nan 0.000 0.433 55 Y N 0.226 120.467 120.300 -0.099 0.000 2.114 55 Y HA -0.256 4.295 4.550 0.000 0.000 0.282 55 Y C 2.648 178.535 175.900 -0.021 0.000 1.165 55 Y CA 1.391 59.443 58.100 -0.079 0.000 1.148 55 Y CB -1.426 36.989 38.460 -0.074 0.000 0.972 55 Y HN 0.360 nan 8.280 nan 0.000 0.504 56 N N 0.140 118.928 118.700 0.146 0.000 2.069 56 N HA -0.154 4.586 4.740 0.000 0.000 0.191 56 N C 2.005 177.579 175.510 0.107 0.000 1.031 56 N CA 1.242 54.359 53.050 0.112 0.000 0.852 56 N CB -0.779 37.755 38.487 0.079 0.000 1.018 56 N HN 0.318 nan 8.380 nan 0.000 0.423 57 L N 0.334 121.606 121.223 0.082 0.000 2.046 57 L HA -0.110 4.230 4.340 0.000 0.000 0.208 57 L C 2.376 179.357 176.870 0.186 0.000 1.077 57 L CA 1.006 55.907 54.840 0.102 0.000 0.747 57 L CB -0.297 41.785 42.059 0.039 0.000 0.896 57 L HN 0.169 nan 8.230 nan 0.000 0.432 58 M N -0.726 118.956 119.600 0.137 0.000 2.099 58 M HA -0.179 4.301 4.480 0.000 0.000 0.262 58 M C 2.004 178.517 176.300 0.355 0.000 1.067 58 M CA 1.558 56.957 55.300 0.164 0.000 1.124 58 M CB -0.386 32.075 32.600 -0.232 0.000 1.353 58 M HN 0.267 nan 8.290 nan 0.000 0.410 59 N N 0.427 119.277 118.700 0.250 0.000 2.216 59 N HA -0.157 4.583 4.740 0.000 0.000 0.183 59 N C 1.597 177.219 175.510 0.187 0.000 1.017 59 N CA 1.633 54.834 53.050 0.251 0.000 0.861 59 N CB -0.337 38.254 38.487 0.173 0.000 0.986 59 N HN 0.489 nan 8.380 nan 0.000 0.428 60 E N 0.463 120.762 120.200 0.164 0.000 2.107 60 E HA -0.034 4.316 4.350 0.000 0.000 0.191 60 E C 1.992 178.659 176.600 0.111 0.000 0.982 60 E CA 1.499 57.972 56.400 0.121 0.000 0.809 60 E CB -0.877 28.892 29.700 0.115 0.000 0.756 60 E HN 0.189 nan 8.360 nan 0.000 0.459 61 G N 1.291 110.217 108.800 0.210 0.000 2.440 61 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 61 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 61 G C 1.708 176.421 174.900 -0.311 0.000 1.154 61 G CA 0.999 46.144 45.100 0.076 0.000 0.767 61 G HN 0.368 nan 8.290 nan 0.000 0.552 62 I N -0.037 120.490 120.570 -0.073 0.000 2.353 62 I HA -0.005 4.165 4.170 0.000 0.000 0.248 62 I C 2.707 178.749 176.117 -0.125 0.000 1.119 62 I CA 1.288 62.505 61.300 -0.138 0.000 1.417 62 I CB -0.121 37.860 38.000 -0.031 0.000 1.078 62 I HN 0.187 nan 8.210 nan 0.000 0.421 63 K N 0.355 120.720 120.400 -0.059 0.000 2.063 63 K HA -0.186 4.134 4.320 0.000 0.000 0.208 63 K C 1.941 178.473 176.600 -0.113 0.000 1.048 63 K CA 1.863 58.112 56.287 -0.063 0.000 0.928 63 K CB -0.036 32.450 32.500 -0.023 0.000 0.713 63 K HN 0.202 nan 8.250 nan 0.000 0.442 64 V N 1.717 121.524 119.914 -0.178 0.000 2.295 64 V HA -0.270 3.851 4.120 0.000 0.000 0.246 64 V C 2.328 178.280 176.094 -0.237 0.000 1.049 64 V CA 1.759 63.902 62.300 -0.262 0.000 1.024 64 V CB -0.368 31.154 31.823 -0.503 0.000 0.648 64 V HN 0.339 nan 8.190 nan 0.000 0.447 65 L N -0.583 120.480 121.223 -0.267 0.000 2.046 65 L HA -0.180 4.160 4.340 0.000 0.000 0.208 65 L C 2.557 179.450 176.870 0.038 0.000 1.077 65 L CA 1.651 56.435 54.840 -0.093 0.000 0.747 65 L CB -0.673 41.249 42.059 -0.227 0.000 0.896 65 L HN 0.266 nan 8.230 nan 0.000 0.432 66 K N -0.232 120.139 120.400 -0.049 0.000 2.288 66 K HA -0.125 4.195 4.320 0.000 0.000 0.201 66 K C 1.143 177.717 176.600 -0.044 0.000 1.048 66 K CA 0.901 57.173 56.287 -0.025 0.000 0.956 66 K CB -0.071 32.398 32.500 -0.053 0.000 0.746 66 K HN 0.262 nan 8.250 nan 0.000 0.461 67 D N 0.376 120.732 120.400 -0.075 0.000 2.347 67 D HA -0.024 4.616 4.640 0.000 0.000 0.213 67 D C 1.536 177.741 176.300 -0.159 0.000 0.985 67 D CA 0.816 54.752 54.000 -0.106 0.000 0.879 67 D CB 0.362 41.100 40.800 -0.103 0.000 0.919 67 D HN 0.075 nan 8.370 nan 0.000 0.526 68 K N -0.982 119.325 120.400 -0.155 0.000 2.273 68 K HA 0.058 4.378 4.320 0.000 0.000 0.206 68 K C 0.025 176.352 176.600 -0.455 0.000 1.072 68 K CA 0.158 56.255 56.287 -0.317 0.000 0.953 68 K CB 0.493 32.818 32.500 -0.292 0.000 1.043 68 K HN 0.006 nan 8.250 nan 0.000 0.477 69 Y N 0.095 120.384 120.300 -0.019 0.000 2.392 69 Y HA 0.103 4.653 4.550 0.000 0.000 0.323 69 Y C 1.679 177.561 175.900 -0.030 0.000 1.291 69 Y CA -0.221 57.888 58.100 0.014 0.000 1.345 69 Y CB 1.364 39.837 38.460 0.022 0.000 1.320 69 Y HN -0.082 nan 8.280 nan 0.000 0.518 70 T N -1.295 113.355 114.554 0.159 0.000 3.033 70 T HA -0.021 4.329 4.350 0.000 0.000 0.248 70 T C 0.374 175.108 174.700 0.057 0.000 1.040 70 T CA 0.727 62.865 62.100 0.063 0.000 1.133 70 T CB 0.093 68.993 68.868 0.052 0.000 0.895 70 T HN 0.395 nan 8.240 nan 0.000 0.465 71 S N 2.011 117.760 115.700 0.081 0.000 2.395 71 S HA 0.463 4.933 4.470 0.000 0.000 0.207 71 S C -0.741 173.869 174.600 0.016 0.000 1.454 71 S CA -0.613 57.608 58.200 0.035 0.000 1.211 71 S CB 0.191 63.405 63.200 0.023 0.000 1.093 71 S HN 0.069 nan 8.310 nan 0.000 0.472 72 V N 6.504 126.417 119.914 -0.002 0.000 2.427 72 V HA 0.425 4.546 4.120 0.000 0.000 0.268 72 V C 0.047 176.108 176.094 -0.056 0.000 1.046 72 V CA -0.109 62.161 62.300 -0.049 0.000 0.970 72 V CB 0.690 32.479 31.823 -0.057 0.000 1.001 72 V HN 0.760 nan 8.190 nan 0.000 0.476 73 I N 6.408 126.945 120.570 -0.055 0.000 2.411 73 I HA 0.424 4.594 4.170 0.000 0.000 0.284 73 I C -0.347 175.759 176.117 -0.017 0.000 1.012 73 I CA -0.389 60.886 61.300 -0.041 0.000 1.119 73 I CB 1.850 39.827 38.000 -0.037 0.000 1.261 73 I HN 0.452 nan 8.210 nan 0.000 0.448 74 I N 7.290 127.854 120.570 -0.011 0.000 2.281 74 I HA 0.150 4.320 4.170 0.000 0.000 0.293 74 I C 1.300 177.438 176.117 0.035 0.000 1.085 74 I CA -0.027 61.303 61.300 0.050 0.000 1.257 74 I CB 0.617 38.665 38.000 0.080 0.000 1.430 74 I HN 0.589 nan 8.210 nan 0.000 0.489 75 K N 4.222 124.636 120.400 0.025 0.000 2.116 75 K HA 0.045 4.365 4.320 0.000 0.000 0.203 75 K C 0.393 176.999 176.600 0.010 0.000 1.052 75 K CA 0.806 57.090 56.287 -0.005 0.000 0.952 75 K CB 0.200 32.671 32.500 -0.048 0.000 0.729 75 K HN 0.817 nan 8.250 nan 0.000 0.446 76 C N -1.996 117.324 119.300 0.033 0.000 3.306 76 C HA 0.628 5.089 4.460 0.000 0.000 0.335 76 C C -1.196 173.834 174.990 0.066 0.000 1.382 76 C CA -1.594 57.450 59.018 0.044 0.000 1.254 76 C CB 0.677 28.424 27.740 0.012 0.000 1.555 76 C HN 0.069 nan 8.230 nan 0.000 0.463 77 I N 1.479 122.087 120.570 0.063 0.000 2.466 77 I HA 0.626 4.796 4.170 0.000 0.000 0.289 77 I C 0.483 176.609 176.117 0.015 0.000 1.026 77 I CA -0.251 61.077 61.300 0.046 0.000 1.078 77 I CB 1.983 40.014 38.000 0.052 0.000 1.249 77 I HN 1.064 nan 8.210 nan 0.000 0.429 78 G N 6.750 115.548 108.800 -0.003 0.000 2.372 78 G HA2 0.753 4.714 3.960 0.000 0.000 0.323 78 G HA3 0.753 4.714 3.960 0.000 0.000 0.323 78 G C -0.829 174.037 174.900 -0.057 0.000 1.152 78 G CA -0.397 44.682 45.100 -0.034 0.000 0.906 78 G HN 0.472 nan 8.290 nan 0.000 0.460 79 I N 1.447 121.954 120.570 -0.105 0.000 2.378 79 I HA 0.442 4.612 4.170 0.000 0.000 0.291 79 I C 0.311 176.372 176.117 -0.093 0.000 0.992 79 I CA -0.348 60.892 61.300 -0.101 0.000 1.154 79 I CB 2.381 40.304 38.000 -0.130 0.000 1.315 79 I HN 0.428 nan 8.210 nan 0.000 0.448 80 T N 4.900 119.420 114.554 -0.055 0.000 2.901 80 T HA 0.714 5.064 4.350 0.000 0.000 0.293 80 T C -1.446 173.238 174.700 -0.026 0.000 1.084 80 T CA -0.729 61.342 62.100 -0.049 0.000 1.008 80 T CB 1.547 70.385 68.868 -0.050 0.000 1.170 80 T HN 0.858 nan 8.240 nan 0.000 0.509 81 N N 0.668 119.349 118.700 -0.033 0.000 2.815 81 N HA 0.249 4.989 4.740 0.000 0.000 0.253 81 N C -1.451 174.029 175.510 -0.050 0.000 1.202 81 N CA -1.076 51.965 53.050 -0.016 0.000 0.925 81 N CB 0.708 39.196 38.487 0.001 0.000 1.622 81 N HN 0.719 nan 8.380 nan 0.000 0.497 82 Q N 1.043 120.828 119.800 -0.025 0.000 2.339 82 Q HA 0.058 4.398 4.340 0.000 0.000 0.308 82 Q C -0.464 175.467 176.000 -0.116 0.000 1.097 82 Q CA 0.136 55.888 55.803 -0.086 0.000 1.007 82 Q CB 0.425 29.217 28.738 0.090 0.000 1.051 82 Q HN 0.467 nan 8.270 nan 0.000 0.381 83 R N 2.382 122.722 120.500 -0.267 0.000 2.580 83 R HA 0.142 4.483 4.340 0.000 0.000 0.267 83 R C 0.223 176.420 176.300 -0.171 0.000 1.125 83 R CA -0.106 55.860 56.100 -0.224 0.000 1.188 83 R CB 0.355 30.474 30.300 -0.302 0.000 1.155 83 R HN 0.939 nan 8.270 nan 0.000 0.586 84 E N -1.441 118.674 120.200 -0.142 0.000 4.724 84 E HA -0.245 4.105 4.350 0.000 0.000 0.169 84 E C -0.419 176.208 176.600 0.046 0.000 1.223 84 E CA 2.004 58.360 56.400 -0.073 0.000 2.386 84 E CB -1.308 28.377 29.700 -0.026 0.000 1.790 84 E HN 0.698 nan 8.360 nan 0.000 0.449 85 T N 1.660 116.285 114.554 0.119 0.000 2.830 85 T HA 0.190 4.540 4.350 0.000 0.000 0.282 85 T C -0.171 174.562 174.700 0.055 0.000 1.024 85 T CA 0.867 63.032 62.100 0.109 0.000 1.144 85 T CB 0.664 69.638 68.868 0.177 0.000 1.035 85 T HN 0.192 nan 8.240 nan 0.000 0.507 86 V N 5.066 124.991 119.914 0.018 0.000 2.789 86 V HA 0.722 4.842 4.120 0.000 0.000 0.311 86 V C -0.946 175.144 176.094 -0.006 0.000 1.073 86 V CA -0.872 61.433 62.300 0.008 0.000 0.921 86 V CB 1.818 33.626 31.823 -0.025 0.000 1.009 86 V HN 0.788 nan 8.190 nan 0.000 0.426 87 I N 6.313 126.904 120.570 0.036 0.000 2.608 87 I HA 0.566 4.737 4.170 0.000 0.000 0.295 87 I C -0.695 175.477 176.117 0.092 0.000 1.049 87 I CA -0.483 60.839 61.300 0.035 0.000 1.063 87 I CB 2.160 40.090 38.000 -0.116 0.000 1.248 87 I HN 0.384 nan 8.210 nan 0.000 0.424 88 I N 4.242 124.842 120.570 0.050 0.000 2.433 88 I HA 0.482 4.652 4.170 0.000 0.000 0.292 88 I C -1.050 175.119 176.117 0.086 0.000 1.001 88 I CA -0.475 60.789 61.300 -0.061 0.000 1.119 88 I CB 1.385 39.325 38.000 -0.100 0.000 1.289 88 I HN 0.725 nan 8.210 nan 0.000 0.438 89 W N 4.245 125.470 121.300 -0.125 0.000 3.060 89 W HA 0.590 5.250 4.660 0.000 0.000 0.346 89 W C -1.419 175.063 176.519 -0.061 0.000 1.194 89 W CA -1.030 56.260 57.345 -0.091 0.000 1.105 89 W CB 0.298 29.708 29.460 -0.083 0.000 1.487 89 W HN 0.293 nan 8.180 nan 0.000 0.592 90 D N 0.966 121.542 120.400 0.292 0.000 2.295 90 D HA 0.170 4.810 4.640 0.000 0.000 0.248 90 D C 1.380 177.842 176.300 0.270 0.000 1.154 90 D CA -0.268 53.842 54.000 0.183 0.000 0.857 90 D CB 1.344 42.258 40.800 0.190 0.000 1.117 90 D HN 0.538 nan 8.370 nan 0.000 0.468 91 R N 3.260 123.821 120.500 0.102 0.000 2.159 91 R HA -0.120 4.220 4.340 0.000 0.000 0.237 91 R C 1.061 177.586 176.300 0.374 0.000 1.131 91 R CA 1.482 57.695 56.100 0.188 0.000 0.982 91 R CB -0.015 30.328 30.300 0.071 0.000 0.868 91 R HN 0.650 nan 8.270 nan 0.000 0.453 92 I N -1.720 119.016 120.570 0.277 0.000 3.616 92 I HA -0.010 4.160 4.170 0.000 0.000 0.296 92 I C 2.003 178.265 176.117 0.242 0.000 1.226 92 I CA 0.711 62.152 61.300 0.236 0.000 1.394 92 I CB 0.257 38.342 38.000 0.142 0.000 1.171 92 I HN 0.129 nan 8.210 nan 0.000 0.442 93 T N -2.049 112.655 114.554 0.250 0.000 3.037 93 T HA 0.254 4.604 4.350 0.000 0.000 0.252 93 T C 1.742 176.626 174.700 0.306 0.000 1.073 93 T CA 0.663 62.899 62.100 0.227 0.000 1.091 93 T CB 0.345 69.318 68.868 0.174 0.000 0.935 93 T HN 0.467 nan 8.240 nan 0.000 0.488 94 G N 1.293 110.359 108.800 0.443 0.000 2.155 94 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 94 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 94 G C -0.024 175.100 174.900 0.374 0.000 0.983 94 G CA 0.239 45.642 45.100 0.505 0.000 0.676 94 G HN 0.673 nan 8.290 nan 0.000 0.528 95 K N 1.678 122.262 120.400 0.306 0.000 2.368 95 K HA 0.424 4.744 4.320 0.000 0.000 0.282 95 K C -1.874 174.871 176.600 0.241 0.000 1.035 95 K CA -1.605 54.821 56.287 0.232 0.000 0.973 95 K CB 0.761 33.361 32.500 0.168 0.000 0.957 95 K HN 0.120 nan 8.250 nan 0.000 0.474 96 P HA -0.030 nan 4.420 nan 0.000 0.267 96 P C -0.022 177.338 177.300 0.100 0.000 1.205 96 P CA 0.282 63.426 63.100 0.074 0.000 0.765 96 P CB 0.547 32.182 31.700 -0.109 0.000 0.828 97 L N 2.097 123.396 121.223 0.127 0.000 2.599 97 L HA 0.148 4.488 4.340 0.000 0.000 0.230 97 L C 0.493 177.489 176.870 0.209 0.000 1.141 97 L CA 0.719 55.637 54.840 0.130 0.000 0.877 97 L CB -0.527 41.591 42.059 0.099 0.000 1.009 97 L HN 0.424 nan 8.230 nan 0.000 0.447 98 Y N -1.068 119.234 120.300 0.004 0.000 2.717 98 Y HA 0.164 4.714 4.550 0.000 0.000 0.345 98 Y C -0.318 175.549 175.900 -0.054 0.000 1.187 98 Y CA -1.406 56.693 58.100 -0.002 0.000 1.128 98 Y CB 0.840 39.310 38.460 0.017 0.000 1.360 98 Y HN -0.067 nan 8.280 nan 0.000 0.467 99 N N 1.575 120.124 118.700 -0.252 0.000 2.239 99 N HA 0.293 5.034 4.740 0.000 0.000 0.225 99 N C -0.565 174.963 175.510 0.029 0.000 1.283 99 N CA 0.522 53.493 53.050 -0.132 0.000 0.868 99 N CB 0.376 38.735 38.487 -0.213 0.000 1.098 99 N HN 0.658 nan 8.380 nan 0.000 0.436 100 A N 1.476 124.261 122.820 -0.058 0.000 2.477 100 A HA 0.218 4.538 4.320 0.000 0.000 0.246 100 A C 0.087 177.649 177.584 -0.037 0.000 1.078 100 A CA 0.052 52.059 52.037 -0.050 0.000 0.770 100 A CB -0.095 18.876 19.000 -0.049 0.000 1.011 100 A HN 0.527 nan 8.150 nan 0.000 0.494 101 I N 3.725 124.259 120.570 -0.060 0.000 2.328 101 I HA 0.185 4.355 4.170 0.000 0.000 0.287 101 I C -0.155 175.882 176.117 -0.134 0.000 1.012 101 I CA -0.613 60.608 61.300 -0.133 0.000 1.195 101 I CB 1.358 39.222 38.000 -0.226 0.000 1.350 101 I HN 0.331 nan 8.210 nan 0.000 0.464 102 V N 6.292 126.084 119.914 -0.204 0.000 2.924 102 V HA -0.042 4.079 4.120 0.000 0.000 0.305 102 V C 1.233 177.216 176.094 -0.186 0.000 1.073 102 V CA -0.304 61.844 62.300 -0.253 0.000 1.098 102 V CB 0.848 32.303 31.823 -0.613 0.000 1.000 102 V HN 0.918 nan 8.190 nan 0.000 0.484 103 W N 2.468 123.684 121.300 -0.139 0.000 2.364 103 W HA -0.137 4.524 4.660 0.000 0.000 0.281 103 W C 1.204 177.753 176.519 0.051 0.000 1.219 103 W CA 0.715 58.053 57.345 -0.012 0.000 1.220 103 W CB -0.896 28.577 29.460 0.022 0.000 1.127 103 W HN 0.480 nan 8.180 nan 0.000 0.556 104 L N 0.844 121.551 121.223 -0.859 0.000 2.395 104 L HA -0.008 4.333 4.340 0.000 0.000 0.218 104 L C 1.338 177.984 176.870 -0.375 0.000 1.130 104 L CA 0.697 55.047 54.840 -0.817 0.000 0.826 104 L CB -0.830 40.402 42.059 -1.378 0.000 0.941 104 L HN -0.182 nan 8.230 nan 0.000 0.451 105 D N 0.802 121.018 120.400 -0.307 0.000 2.525 105 D HA -0.084 4.557 4.640 0.000 0.000 0.235 105 D C 0.561 176.717 176.300 -0.240 0.000 1.137 105 D CA 0.786 54.665 54.000 -0.201 0.000 0.868 105 D CB 1.183 41.828 40.800 -0.258 0.000 1.180 105 D HN 0.123 nan 8.370 nan 0.000 0.465 106 T N 0.327 114.767 114.554 -0.190 0.000 3.231 106 T HA 0.101 4.451 4.350 0.000 0.000 0.292 106 T C 1.471 176.077 174.700 -0.157 0.000 1.001 106 T CA -0.609 61.375 62.100 -0.194 0.000 0.920 106 T CB 0.026 68.815 68.868 -0.132 0.000 1.140 106 T HN 0.552 nan 8.240 nan 0.000 0.525 107 R N 1.602 121.956 120.500 -0.243 0.000 2.241 107 R HA 0.001 4.341 4.340 0.000 0.000 0.224 107 R C 1.608 177.814 176.300 -0.157 0.000 1.101 107 R CA 1.509 57.486 56.100 -0.205 0.000 0.995 107 R CB -0.874 29.037 30.300 -0.648 0.000 0.870 107 R HN 0.466 nan 8.270 nan 0.000 0.463 108 V N -2.044 117.740 119.914 -0.218 0.000 3.633 108 V HA 0.106 4.226 4.120 0.000 0.000 0.283 108 V C 1.691 177.661 176.094 -0.207 0.000 1.305 108 V CA 0.584 62.801 62.300 -0.139 0.000 1.153 108 V CB 0.071 31.812 31.823 -0.136 0.000 0.950 108 V HN 0.297 nan 8.190 nan 0.000 0.432 109 E N 1.045 121.148 120.200 -0.162 0.000 2.118 109 E HA -0.286 4.064 4.350 0.000 0.000 0.195 109 E C 2.125 178.645 176.600 -0.133 0.000 0.992 109 E CA 1.804 58.105 56.400 -0.164 0.000 0.804 109 E CB 0.038 29.680 29.700 -0.096 0.000 0.741 109 E HN 0.843 nan 8.360 nan 0.000 0.458 110 E N 0.236 120.402 120.200 -0.057 0.000 2.072 110 E HA -0.161 4.189 4.350 0.000 0.000 0.190 110 E C 2.309 178.897 176.600 -0.021 0.000 0.982 110 E CA 0.483 56.875 56.400 -0.013 0.000 0.803 110 E CB 0.006 29.730 29.700 0.040 0.000 0.755 110 E HN 0.294 nan 8.360 nan 0.000 0.453 111 L N 0.465 121.660 121.223 -0.048 0.000 2.042 111 L HA -0.198 4.142 4.340 0.000 0.000 0.210 111 L C 2.566 179.300 176.870 -0.228 0.000 1.076 111 L CA 0.795 55.605 54.840 -0.051 0.000 0.749 111 L CB -0.367 41.672 42.059 -0.033 0.000 0.893 111 L HN 0.084 nan 8.230 nan 0.000 0.432 112 V N -0.652 118.899 119.914 -0.606 0.000 2.295 112 V HA -0.280 3.841 4.120 0.000 0.000 0.246 112 V C 2.545 178.542 176.094 -0.162 0.000 1.049 112 V CA 2.318 64.163 62.300 -0.758 0.000 1.024 112 V CB -0.744 30.625 31.823 -0.758 0.000 0.648 112 V HN 0.483 nan 8.190 nan 0.000 0.447 113 T N -0.227 114.271 114.554 -0.093 0.000 2.652 113 T HA -0.252 4.098 4.350 0.000 0.000 0.267 113 T C 1.772 176.523 174.700 0.085 0.000 1.039 113 T CA 2.004 64.108 62.100 0.007 0.000 1.153 113 T CB -0.295 68.570 68.868 -0.004 0.000 0.863 113 T HN 0.600 nan 8.240 nan 0.000 0.428 114 E N 0.297 120.568 120.200 0.119 0.000 2.021 114 E HA -0.141 4.210 4.350 0.000 0.000 0.200 114 E C 2.009 178.773 176.600 0.273 0.000 1.015 114 E CA 1.403 57.914 56.400 0.186 0.000 0.824 114 E CB -0.348 29.493 29.700 0.235 0.000 0.762 114 E HN 0.370 nan 8.360 nan 0.000 0.454 115 F N 1.117 121.119 119.950 0.086 0.000 2.202 115 F HA -0.185 4.342 4.527 0.000 0.000 0.301 115 F C 2.618 178.633 175.800 0.358 0.000 1.082 115 F CA 1.067 59.164 58.000 0.163 0.000 1.313 115 F CB -0.492 38.473 39.000 -0.059 0.000 1.024 115 F HN -0.087 nan 8.300 nan 0.000 0.495 116 S N -0.432 115.564 115.700 0.494 0.000 2.402 116 S HA -0.081 4.389 4.470 0.000 0.000 0.229 116 S C 2.315 177.032 174.600 0.195 0.000 1.021 116 S CA 0.816 59.264 58.200 0.412 0.000 0.974 116 S CB -0.505 62.847 63.200 0.253 0.000 0.800 116 S HN 0.354 nan 8.310 nan 0.000 0.484 117 A N 1.351 124.247 122.820 0.128 0.000 2.014 117 A HA -0.026 4.295 4.320 0.000 0.000 0.218 117 A C 1.990 179.566 177.584 -0.013 0.000 1.163 117 A CA 1.456 53.516 52.037 0.038 0.000 0.652 117 A CB -0.240 18.772 19.000 0.021 0.000 0.808 117 A HN 0.473 nan 8.150 nan 0.000 0.449 118 K N -2.142 118.239 120.400 -0.032 0.000 2.214 118 K HA 0.091 4.412 4.320 0.000 0.000 0.201 118 K C -0.417 176.000 176.600 -0.305 0.000 1.049 118 K CA 0.041 56.178 56.287 -0.249 0.000 0.978 118 K CB -0.008 32.211 32.500 -0.468 0.000 0.842 118 K HN 0.377 nan 8.250 nan 0.000 0.474 119 Y N 1.528 121.878 120.300 0.083 0.000 2.335 119 Y HA 0.198 4.748 4.550 0.000 0.000 0.323 119 Y C 0.178 176.090 175.900 0.020 0.000 1.224 119 Y CA -1.120 57.035 58.100 0.091 0.000 1.241 119 Y CB 0.717 39.336 38.460 0.264 0.000 1.235 119 Y HN 0.002 nan 8.280 nan 0.000 0.492 120 N N 2.124 120.910 118.700 0.143 0.000 2.406 120 N HA -0.063 4.677 4.740 0.000 0.000 0.274 120 N C 0.418 175.902 175.510 -0.043 0.000 1.249 120 N CA 0.501 53.563 53.050 0.021 0.000 0.951 120 N CB -0.082 38.409 38.487 0.007 0.000 1.241 120 N HN 0.765 nan 8.380 nan 0.000 0.485 121 N N 2.446 121.053 118.700 -0.154 0.000 2.364 121 N HA -0.104 4.636 4.740 0.000 0.000 0.183 121 N C 1.291 176.682 175.510 -0.199 0.000 1.022 121 N CA 0.299 53.148 53.050 -0.335 0.000 0.883 121 N CB 0.153 38.263 38.487 -0.630 0.000 0.965 121 N HN 0.477 nan 8.380 nan 0.000 0.438 122 N N 1.017 119.641 118.700 -0.127 0.000 2.188 122 N HA -0.128 4.612 4.740 0.000 0.000 0.184 122 N C 0.666 176.155 175.510 -0.035 0.000 1.018 122 N CA 1.109 54.155 53.050 -0.006 0.000 0.858 122 N CB -0.006 38.458 38.487 -0.038 0.000 0.989 122 N HN 0.260 nan 8.380 nan 0.000 0.426 123 D N 0.708 121.076 120.400 -0.054 0.000 2.149 123 D HA -0.043 4.598 4.640 0.000 0.000 0.201 123 D C 2.068 178.330 176.300 -0.063 0.000 0.972 123 D CA 0.259 54.227 54.000 -0.054 0.000 0.835 123 D CB -0.013 40.773 40.800 -0.022 0.000 0.966 123 D HN 0.258 nan 8.370 nan 0.000 0.476 124 I N 1.063 121.568 120.570 -0.108 0.000 2.179 124 I HA -0.234 3.936 4.170 0.000 0.000 0.242 124 I C 2.446 178.540 176.117 -0.037 0.000 1.088 124 I CA 1.091 62.300 61.300 -0.151 0.000 1.357 124 I CB -1.167 36.538 38.000 -0.492 0.000 1.051 124 I HN 0.122 nan 8.210 nan 0.000 0.409 125 Q N 1.248 121.061 119.800 0.022 0.000 2.050 125 Q HA -0.250 4.091 4.340 0.000 0.000 0.202 125 Q C 2.161 178.172 176.000 0.020 0.000 0.980 125 Q CA 1.759 57.589 55.803 0.045 0.000 0.840 125 Q CB 0.112 28.889 28.738 0.065 0.000 0.898 125 Q HN 0.216 nan 8.270 nan 0.000 0.424 126 K N 0.826 121.134 120.400 -0.153 0.000 2.063 126 K HA -0.162 4.158 4.320 0.000 0.000 0.208 126 K C 1.902 178.521 176.600 0.032 0.000 1.048 126 K CA 1.461 57.574 56.287 -0.290 0.000 0.928 126 K CB -0.185 32.109 32.500 -0.344 0.000 0.713 126 K HN -0.016 nan 8.250 nan 0.000 0.442 127 K N -0.156 120.267 120.400 0.038 0.000 2.025 127 K HA -0.045 4.275 4.320 0.000 0.000 0.207 127 K C 1.704 178.383 176.600 0.133 0.000 1.049 127 K CA 2.077 58.415 56.287 0.084 0.000 0.933 127 K CB -0.396 32.141 32.500 0.062 0.000 0.714 127 K HN 0.347 nan 8.250 nan 0.000 0.438 128 T N -5.267 109.370 114.554 0.140 0.000 2.971 128 T HA 0.318 4.668 4.350 0.000 0.000 0.252 128 T C 1.306 176.111 174.700 0.175 0.000 1.022 128 T CA 0.448 62.648 62.100 0.166 0.000 0.980 128 T CB 0.622 69.597 68.868 0.179 0.000 1.044 128 T HN 0.298 nan 8.240 nan 0.000 0.501 129 G N 0.371 109.281 108.800 0.183 0.000 2.194 129 G HA2 -0.162 3.798 3.960 0.000 0.000 0.236 129 G HA3 -0.162 3.798 3.960 0.000 0.000 0.236 129 G C 0.160 175.102 174.900 0.069 0.000 0.987 129 G CA 0.280 45.479 45.100 0.165 0.000 0.635 129 G HN 0.994 nan 8.290 nan 0.000 0.520 130 T N -0.795 113.767 114.554 0.014 0.000 2.883 130 T HA 0.610 4.960 4.350 0.000 0.000 0.301 130 T C -0.279 174.377 174.700 -0.073 0.000 1.158 130 T CA -0.589 61.434 62.100 -0.127 0.000 1.007 130 T CB 0.993 69.718 68.868 -0.239 0.000 1.186 130 T HN 0.284 nan 8.240 nan 0.000 0.499 131 Y N 1.305 121.522 120.300 -0.139 0.000 2.279 131 Y HA 0.427 4.977 4.550 0.000 0.000 0.350 131 Y C 0.856 176.706 175.900 -0.083 0.000 1.288 131 Y CA -1.111 56.882 58.100 -0.179 0.000 1.547 131 Y CB -0.002 38.369 38.460 -0.148 0.000 1.381 131 Y HN 0.470 nan 8.280 nan 0.000 0.630 132 F N 1.308 121.419 119.950 0.268 0.000 2.506 132 F HA 0.195 4.723 4.527 0.000 0.000 0.351 132 F C 0.323 176.200 175.800 0.129 0.000 1.136 132 F CA -0.364 57.837 58.000 0.334 0.000 1.298 132 F CB -0.026 39.264 39.000 0.482 0.000 1.145 132 F HN 0.581 nan 8.300 nan 0.000 0.593 133 N N -2.591 116.293 118.700 0.308 0.000 2.927 133 N HA 0.285 5.025 4.740 0.000 0.000 0.248 133 N C -0.140 175.367 175.510 -0.006 0.000 1.443 133 N CA -0.381 52.714 53.050 0.074 0.000 0.870 133 N CB 0.887 39.428 38.487 0.090 0.000 1.444 133 N HN 0.310 nan 8.380 nan 0.000 0.519 134 T N -3.868 110.591 114.554 -0.158 0.000 3.055 134 T HA 0.009 4.359 4.350 0.000 0.000 0.265 134 T C 0.704 175.305 174.700 -0.165 0.000 1.111 134 T CA 0.876 62.815 62.100 -0.268 0.000 1.118 134 T CB -0.598 68.014 68.868 -0.427 0.000 0.909 134 T HN 0.499 nan 8.240 nan 0.000 0.501 135 Y N 0.452 120.871 120.300 0.199 0.000 2.269 135 Y HA 0.361 4.911 4.550 0.000 0.000 0.294 135 Y C 1.073 177.216 175.900 0.405 0.000 1.120 135 Y CA -0.760 57.535 58.100 0.325 0.000 1.159 135 Y CB -0.406 38.309 38.460 0.424 0.000 1.024 135 Y HN 0.104 nan 8.280 nan 0.000 0.532 136 F N 0.378 120.480 119.950 0.254 0.000 2.485 136 F HA 0.027 4.554 4.527 0.000 0.000 0.327 136 F C 1.783 177.625 175.800 0.070 0.000 1.203 136 F CA -0.292 57.801 58.000 0.155 0.000 1.295 136 F CB 0.333 39.427 39.000 0.157 0.000 1.191 136 F HN -0.186 nan 8.300 nan 0.000 0.588 137 S N 0.720 116.497 115.700 0.128 0.000 2.402 137 S HA -0.107 4.363 4.470 0.000 0.000 0.229 137 S C 2.154 176.686 174.600 -0.113 0.000 1.021 137 S CA 0.849 59.049 58.200 -0.000 0.000 0.974 137 S CB -0.393 62.786 63.200 -0.034 0.000 0.800 137 S HN 0.682 nan 8.310 nan 0.000 0.484 138 A N 1.105 123.770 122.820 -0.258 0.000 1.902 138 A HA -0.015 4.305 4.320 0.000 0.000 0.217 138 A C 1.746 178.899 177.584 -0.717 0.000 1.181 138 A CA 1.231 52.825 52.037 -0.739 0.000 0.623 138 A CB -0.876 17.194 19.000 -1.550 0.000 0.818 138 A HN 0.462 nan 8.150 nan 0.000 0.443 139 F N 0.475 120.166 119.950 -0.431 0.000 2.451 139 F HA -0.080 4.447 4.527 0.000 0.000 0.299 139 F C 2.267 177.981 175.800 -0.143 0.000 1.101 139 F CA 1.347 59.213 58.000 -0.225 0.000 1.436 139 F CB 0.198 39.097 39.000 -0.169 0.000 1.074 139 F HN 0.176 nan 8.300 nan 0.000 0.553 140 K N -0.067 120.330 120.400 -0.005 0.000 2.128 140 K HA 0.069 4.390 4.320 0.000 0.000 0.202 140 K C 2.100 178.673 176.600 -0.044 0.000 1.050 140 K CA 0.889 57.141 56.287 -0.059 0.000 0.966 140 K CB -0.586 31.841 32.500 -0.122 0.000 0.759 140 K HN 0.278 nan 8.250 nan 0.000 0.454 141 I N 1.714 122.225 120.570 -0.098 0.000 2.208 141 I HA -0.297 3.873 4.170 0.000 0.000 0.245 141 I C 2.477 178.562 176.117 -0.054 0.000 1.097 141 I CA 0.854 62.091 61.300 -0.104 0.000 1.363 141 I CB -0.310 37.590 38.000 -0.166 0.000 1.051 141 I HN 0.011 nan 8.210 nan 0.000 0.413 142 L N 0.199 121.400 121.223 -0.035 0.000 1.994 142 L HA -0.234 4.106 4.340 0.000 0.000 0.208 142 L C 2.291 179.198 176.870 0.062 0.000 1.071 142 L CA 1.907 56.765 54.840 0.029 0.000 0.745 142 L CB -0.874 41.217 42.059 0.052 0.000 0.892 142 L HN 0.336 nan 8.230 nan 0.000 0.431 143 W N -0.564 120.673 121.300 -0.106 0.000 2.321 143 W HA -0.291 4.370 4.660 0.000 0.000 0.306 143 W C 2.191 178.600 176.519 -0.183 0.000 1.217 143 W CA 1.421 58.685 57.345 -0.135 0.000 1.257 143 W CB -0.029 29.324 29.460 -0.180 0.000 1.145 143 W HN 0.153 nan 8.180 nan 0.000 0.509 144 L N 0.425 121.748 121.223 0.167 0.000 2.046 144 L HA -0.203 4.137 4.340 0.000 0.000 0.208 144 L C 2.272 179.070 176.870 -0.120 0.000 1.077 144 L CA 1.739 56.571 54.840 -0.014 0.000 0.747 144 L CB -1.670 40.350 42.059 -0.065 0.000 0.896 144 L HN 0.134 nan 8.230 nan 0.000 0.432 145 I N -0.962 119.554 120.570 -0.089 0.000 2.361 145 I HA -0.324 3.846 4.170 0.000 0.000 0.251 145 I C 2.419 178.462 176.117 -0.123 0.000 1.133 145 I CA 1.063 62.309 61.300 -0.089 0.000 1.413 145 I CB -0.097 37.871 38.000 -0.052 0.000 1.073 145 I HN 0.419 nan 8.210 nan 0.000 0.424 146 Q N 0.029 119.721 119.800 -0.180 0.000 2.250 146 Q HA 0.009 4.349 4.340 0.000 0.000 0.200 146 Q C 1.045 176.856 176.000 -0.314 0.000 0.941 146 Q CA 0.777 56.449 55.803 -0.218 0.000 0.872 146 Q CB 0.154 28.760 28.738 -0.220 0.000 0.965 146 Q HN 0.573 nan 8.270 nan 0.000 0.480 147 N N 0.701 119.107 118.700 -0.490 0.000 2.234 147 N HA 0.075 4.815 4.740 0.000 0.000 0.227 147 N C -0.583 174.740 175.510 -0.312 0.000 1.151 147 N CA 0.037 52.774 53.050 -0.520 0.000 0.865 147 N CB 0.612 38.480 38.487 -1.032 0.000 1.066 147 N HN 0.058 nan 8.380 nan 0.000 0.515 148 N N 0.985 119.560 118.700 -0.210 0.000 2.664 148 N HA 0.166 4.906 4.740 0.000 0.000 0.268 148 N C -2.489 172.979 175.510 -0.070 0.000 1.222 148 N CA -1.079 51.910 53.050 -0.102 0.000 0.805 148 N CB 2.088 40.528 38.487 -0.078 0.000 1.399 148 N HN -0.195 nan 8.380 nan 0.000 0.547 149 P HA -0.096 nan 4.420 nan 0.000 0.217 149 P C 1.071 178.359 177.300 -0.021 0.000 1.150 149 P CA 0.996 64.075 63.100 -0.034 0.000 0.832 149 P CB 0.594 32.280 31.700 -0.023 0.000 0.787 150 E N -0.367 119.829 120.200 -0.005 0.000 2.077 150 E HA -0.168 4.182 4.350 0.000 0.000 0.193 150 E C 1.891 178.486 176.600 -0.008 0.000 0.989 150 E CA 0.992 57.395 56.400 0.004 0.000 0.800 150 E CB -0.474 29.242 29.700 0.027 0.000 0.746 150 E HN 0.142 nan 8.360 nan 0.000 0.452 151 I N 0.735 121.296 120.570 -0.015 0.000 2.202 151 I HA -0.245 3.925 4.170 0.000 0.000 0.242 151 I C 2.628 178.715 176.117 -0.051 0.000 1.091 151 I CA 1.038 62.318 61.300 -0.034 0.000 1.368 151 I CB -0.193 37.783 38.000 -0.040 0.000 1.058 151 I HN 0.064 nan 8.210 nan 0.000 0.410 152 K N 0.526 120.895 120.400 -0.052 0.000 2.074 152 K HA -0.305 4.016 4.320 0.000 0.000 0.209 152 K C 2.253 178.828 176.600 -0.042 0.000 1.048 152 K CA 1.866 58.123 56.287 -0.050 0.000 0.926 152 K CB -0.139 32.332 32.500 -0.049 0.000 0.713 152 K HN 0.314 nan 8.250 nan 0.000 0.444 153 Q N 0.355 120.135 119.800 -0.033 0.000 2.096 153 Q HA -0.128 4.212 4.340 0.000 0.000 0.197 153 Q C 1.383 177.366 176.000 -0.028 0.000 0.964 153 Q CA 1.308 57.096 55.803 -0.026 0.000 0.838 153 Q CB 0.202 28.931 28.738 -0.016 0.000 0.906 153 Q HN 0.286 nan 8.270 nan 0.000 0.444 154 K N 0.002 120.383 120.400 -0.031 0.000 2.305 154 K HA 0.037 4.358 4.320 0.000 0.000 0.199 154 K C 2.082 178.644 176.600 -0.064 0.000 1.047 154 K CA 0.381 56.645 56.287 -0.038 0.000 0.976 154 K CB 0.216 32.699 32.500 -0.029 0.000 0.765 154 K HN 0.278 nan 8.250 nan 0.000 0.474 155 I N 1.977 122.502 120.570 -0.074 0.000 2.202 155 I HA -0.262 3.909 4.170 0.000 0.000 0.242 155 I C 1.653 177.726 176.117 -0.072 0.000 1.091 155 I CA 1.371 62.616 61.300 -0.093 0.000 1.368 155 I CB -0.288 37.654 38.000 -0.098 0.000 1.058 155 I HN 0.073 nan 8.210 nan 0.000 0.410 156 D N 1.054 121.422 120.400 -0.053 0.000 2.104 156 D HA -0.210 4.430 4.640 0.000 0.000 0.194 156 D C 1.623 177.902 176.300 -0.034 0.000 0.994 156 D CA 1.704 55.680 54.000 -0.040 0.000 0.830 156 D CB -0.430 40.352 40.800 -0.030 0.000 0.959 156 D HN 0.502 nan 8.370 nan 0.000 0.452 157 D N -1.131 119.250 120.400 -0.031 0.000 2.347 157 D HA 0.064 4.705 4.640 0.000 0.000 0.215 157 D C 1.416 177.700 176.300 -0.027 0.000 0.976 157 D CA 1.043 55.029 54.000 -0.023 0.000 0.884 157 D CB -0.267 40.524 40.800 -0.014 0.000 0.915 157 D HN 0.254 nan 8.370 nan 0.000 0.526 158 G N -0.224 108.551 108.800 -0.042 0.000 2.132 158 G HA2 -0.264 3.696 3.960 0.000 0.000 0.234 158 G HA3 -0.264 3.696 3.960 0.000 0.000 0.234 158 G C 0.811 175.681 174.900 -0.049 0.000 0.989 158 G CA 0.724 45.794 45.100 -0.050 0.000 0.676 158 G HN 0.713 nan 8.290 nan 0.000 0.522 159 T N -3.185 111.341 114.554 -0.047 0.000 3.134 159 T HA 0.739 5.090 4.350 0.000 0.000 0.260 159 T C 0.867 175.529 174.700 -0.063 0.000 1.027 159 T CA 1.221 63.302 62.100 -0.031 0.000 0.913 159 T CB 0.857 69.724 68.868 -0.001 0.000 1.046 159 T HN 1.646 nan 8.240 nan 0.000 0.553 160 A N 0.748 123.494 122.820 -0.124 0.000 2.322 160 A HA 0.827 5.147 4.320 0.000 0.000 0.327 160 A C -0.752 176.613 177.584 -0.365 0.000 1.134 160 A CA -0.768 51.136 52.037 -0.220 0.000 0.831 160 A CB 1.728 20.615 19.000 -0.188 0.000 1.288 160 A HN 0.338 nan 8.150 nan 0.000 0.472 161 V N 1.479 120.990 119.914 -0.671 0.000 2.487 161 V HA 0.370 4.490 4.120 0.000 0.000 0.298 161 V C -0.557 174.953 176.094 -0.974 0.000 1.028 161 V CA -0.149 61.595 62.300 -0.927 0.000 0.860 161 V CB 1.381 32.308 31.823 -1.493 0.000 0.991 161 V HN 0.677 nan 8.190 nan 0.000 0.427 162 I N 4.289 124.480 120.570 -0.631 0.000 2.297 162 I HA 0.655 4.825 4.170 0.000 0.000 0.291 162 I C 0.751 176.656 176.117 -0.353 0.000 1.033 162 I CA 0.087 61.112 61.300 -0.459 0.000 1.253 162 I CB 1.200 38.998 38.000 -0.337 0.000 1.396 162 I HN 0.745 nan 8.210 nan 0.000 0.476 163 G N 4.419 113.094 108.800 -0.209 0.000 2.591 163 G HA2 0.407 4.367 3.960 0.000 0.000 0.306 163 G HA3 0.407 4.367 3.960 0.000 0.000 0.306 163 G C -0.883 174.154 174.900 0.228 0.000 1.334 163 G CA -0.682 44.502 45.100 0.139 0.000 0.981 163 G HN 0.606 nan 8.290 nan 0.000 0.491 164 N N 0.342 119.160 118.700 0.196 0.000 2.288 164 N HA 0.080 4.820 4.740 0.000 0.000 0.237 164 N C 1.445 177.095 175.510 0.233 0.000 1.311 164 N CA -0.961 52.189 53.050 0.166 0.000 0.909 164 N CB 1.087 39.642 38.487 0.112 0.000 1.167 164 N HN 0.241 nan 8.380 nan 0.000 0.476 165 I N 1.193 121.867 120.570 0.174 0.000 2.335 165 I HA -0.263 3.907 4.170 0.000 0.000 0.251 165 I C 2.041 178.280 176.117 0.203 0.000 1.129 165 I CA 1.213 62.636 61.300 0.206 0.000 1.402 165 I CB -1.307 36.776 38.000 0.138 0.000 1.069 165 I HN 0.663 nan 8.210 nan 0.000 0.424 166 N N 0.755 119.541 118.700 0.143 0.000 2.058 166 N HA -0.192 4.548 4.740 0.000 0.000 0.191 166 N C 1.586 177.199 175.510 0.173 0.000 1.037 166 N CA 2.148 55.258 53.050 0.099 0.000 0.848 166 N CB -1.307 37.204 38.487 0.041 0.000 1.021 166 N HN 0.227 nan 8.380 nan 0.000 0.422 167 T N 0.597 115.321 114.554 0.283 0.000 2.665 167 T HA -0.181 4.169 4.350 0.000 0.000 0.268 167 T C 1.394 176.370 174.700 0.459 0.000 1.035 167 T CA 1.359 63.710 62.100 0.419 0.000 1.151 167 T CB -0.572 68.586 68.868 0.483 0.000 0.862 167 T HN 0.471 nan 8.240 nan 0.000 0.438 168 W N 1.427 122.817 121.300 0.149 0.000 2.354 168 W HA -0.172 4.489 4.660 0.000 0.000 0.315 168 W C 1.700 178.150 176.519 -0.114 0.000 1.206 168 W CA 0.501 57.709 57.345 -0.228 0.000 1.290 168 W CB -0.413 28.881 29.460 -0.276 0.000 1.152 168 W HN 0.139 nan 8.180 nan 0.000 0.489 169 L N 1.260 122.398 121.223 -0.142 0.000 1.990 169 L HA -0.269 4.072 4.340 0.000 0.000 0.213 169 L C 2.505 179.296 176.870 -0.131 0.000 1.072 169 L CA 1.997 56.703 54.840 -0.224 0.000 0.755 169 L CB -1.643 40.354 42.059 -0.102 0.000 0.889 169 L HN 0.010 nan 8.230 nan 0.000 0.432 170 I N -1.952 118.632 120.570 0.023 0.000 2.226 170 I HA -0.342 3.828 4.170 0.000 0.000 0.245 170 I C 2.425 178.617 176.117 0.125 0.000 1.100 170 I CA 1.178 62.544 61.300 0.110 0.000 1.374 170 I CB -0.391 37.750 38.000 0.236 0.000 1.057 170 I HN 0.161 nan 8.210 nan 0.000 0.413 171 F N 2.181 122.137 119.950 0.010 0.000 2.095 171 F HA -0.282 4.245 4.527 0.000 0.000 0.298 171 F C 2.133 177.853 175.800 -0.134 0.000 1.104 171 F CA 2.194 60.194 58.000 0.001 0.000 1.232 171 F CB -0.453 38.619 39.000 0.120 0.000 0.987 171 F HN 0.063 nan 8.300 nan 0.000 0.475 172 N N 0.273 118.857 118.700 -0.194 0.000 2.142 172 N HA -0.137 4.604 4.740 0.000 0.000 0.186 172 N C 1.898 177.331 175.510 -0.128 0.000 1.023 172 N CA 1.516 54.400 53.050 -0.278 0.000 0.852 172 N CB -0.300 37.897 38.487 -0.483 0.000 0.998 172 N HN 0.293 nan 8.380 nan 0.000 0.424 173 L N -0.003 121.171 121.223 -0.081 0.000 2.093 173 L HA -0.092 4.249 4.340 0.000 0.000 0.208 173 L C 1.882 178.741 176.870 -0.017 0.000 1.085 173 L CA 1.181 56.022 54.840 0.000 0.000 0.755 173 L CB -0.547 41.514 42.059 0.004 0.000 0.904 173 L HN 0.423 nan 8.230 nan 0.000 0.435 174 T N -4.703 109.826 114.554 -0.043 0.000 3.122 174 T HA 0.099 4.449 4.350 0.000 0.000 0.250 174 T C 0.707 175.336 174.700 -0.119 0.000 1.067 174 T CA -0.417 61.661 62.100 -0.036 0.000 0.966 174 T CB -0.039 68.846 68.868 0.028 0.000 1.002 174 T HN 0.160 nan 8.240 nan 0.000 0.542 175 K N 0.748 121.023 120.400 -0.209 0.000 3.156 175 K HA -0.182 4.138 4.320 0.000 0.000 0.266 175 K C 0.928 177.288 176.600 -0.401 0.000 0.966 175 K CA 0.440 56.548 56.287 -0.298 0.000 0.719 175 K CB -1.734 30.671 32.500 -0.158 0.000 1.333 175 K HN 0.802 nan 8.250 nan 0.000 0.468 176 G N -0.976 107.439 108.800 -0.641 0.000 3.259 176 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 176 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 176 G C -0.258 174.532 174.900 -0.183 0.000 0.993 176 G CA -0.450 44.290 45.100 -0.601 0.000 0.836 176 G HN 0.255 nan 8.290 nan 0.000 0.514 177 N N 0.260 118.903 118.700 -0.094 0.000 2.412 177 N HA 0.378 5.118 4.740 0.000 0.000 0.254 177 N C -0.268 175.274 175.510 0.055 0.000 1.232 177 N CA 0.539 53.555 53.050 -0.057 0.000 0.880 177 N CB 0.821 39.317 38.487 0.015 0.000 1.076 177 N HN 0.264 nan 8.380 nan 0.000 0.458 178 C N 3.826 123.014 119.300 -0.187 0.000 2.409 178 C HA 0.418 4.878 4.460 0.000 0.000 0.297 178 C C -0.950 173.974 174.990 -0.109 0.000 1.083 178 C CA -0.612 58.418 59.018 0.020 0.000 1.515 178 C CB -1.785 26.011 27.740 0.093 0.000 1.869 178 C HN 0.527 nan 8.230 nan 0.000 0.413 179 Y N 0.331 120.829 120.300 0.330 0.000 2.545 179 Y HA 0.769 5.319 4.550 0.000 0.000 0.348 179 Y C 0.480 176.586 175.900 0.344 0.000 1.002 179 Y CA -0.609 57.690 58.100 0.333 0.000 1.039 179 Y CB 1.908 40.625 38.460 0.428 0.000 1.271 179 Y HN 0.405 nan 8.280 nan 0.000 0.467 180 T N 0.653 115.528 114.554 0.534 0.000 2.716 180 T HA 0.476 4.827 4.350 0.000 0.000 0.286 180 T C -1.699 173.207 174.700 0.344 0.000 1.052 180 T CA -0.691 61.638 62.100 0.381 0.000 1.024 180 T CB 1.267 70.341 68.868 0.343 0.000 1.349 180 T HN 0.787 nan 8.240 nan 0.000 0.525 181 D N 0.216 120.742 120.400 0.209 0.000 2.497 181 D HA 0.306 4.946 4.640 0.000 0.000 0.243 181 D C 1.679 177.997 176.300 0.030 0.000 1.039 181 D CA -0.389 53.705 54.000 0.157 0.000 1.052 181 D CB 1.311 42.203 40.800 0.152 0.000 1.344 181 D HN 0.441 nan 8.370 nan 0.000 0.553 182 V N -1.615 118.291 119.914 -0.015 0.000 2.407 182 V HA -0.231 3.889 4.120 0.000 0.000 0.248 182 V C 2.406 178.446 176.094 -0.090 0.000 1.055 182 V CA 2.595 64.842 62.300 -0.089 0.000 1.049 182 V CB -1.915 29.840 31.823 -0.113 0.000 0.662 182 V HN 0.828 nan 8.190 nan 0.000 0.455 183 T N -1.866 112.651 114.554 -0.061 0.000 2.851 183 T HA -0.127 4.223 4.350 0.000 0.000 0.262 183 T C 1.903 176.555 174.700 -0.080 0.000 1.043 183 T CA 1.430 63.486 62.100 -0.073 0.000 1.140 183 T CB -0.702 68.132 68.868 -0.057 0.000 0.872 183 T HN 0.473 nan 8.240 nan 0.000 0.446 184 N N 2.150 120.818 118.700 -0.053 0.000 2.084 184 N HA -0.011 4.729 4.740 0.000 0.000 0.190 184 N C 2.385 177.883 175.510 -0.020 0.000 1.030 184 N CA 1.605 54.630 53.050 -0.042 0.000 0.849 184 N CB -0.705 37.792 38.487 0.017 0.000 1.012 184 N HN 0.596 nan 8.380 nan 0.000 0.423 185 A N 1.171 123.985 122.820 -0.009 0.000 1.948 185 A HA -0.183 4.137 4.320 0.000 0.000 0.220 185 A C 2.311 179.875 177.584 -0.034 0.000 1.177 185 A CA 2.215 54.226 52.037 -0.044 0.000 0.636 185 A CB -0.784 18.010 19.000 -0.342 0.000 0.815 185 A HN 0.500 nan 8.150 nan 0.000 0.449 186 S N -1.184 114.479 115.700 -0.061 0.000 2.555 186 S HA -0.013 4.457 4.470 0.000 0.000 0.230 186 S C 1.161 175.742 174.600 -0.032 0.000 0.978 186 S CA 0.504 58.698 58.200 -0.011 0.000 0.934 186 S CB -0.104 63.087 63.200 -0.015 0.000 0.766 186 S HN 0.466 nan 8.310 nan 0.000 0.533 187 R N 1.549 121.922 120.500 -0.211 0.000 2.609 187 R HA 0.258 4.598 4.340 0.000 0.000 0.326 187 R C 0.994 176.992 176.300 -0.502 0.000 1.090 187 R CA 0.687 56.351 56.100 -0.727 0.000 1.072 187 R CB -0.651 29.255 30.300 -0.656 0.000 1.330 187 R HN 0.722 nan 8.270 nan 0.000 0.572 188 T N -3.782 110.758 114.554 -0.023 0.000 2.959 188 T HA 0.240 4.590 4.350 0.000 0.000 0.254 188 T C 1.072 175.869 174.700 0.162 0.000 1.003 188 T CA -0.219 61.936 62.100 0.091 0.000 0.950 188 T CB 0.313 69.298 68.868 0.195 0.000 1.090 188 T HN 0.184 nan 8.240 nan 0.000 0.503 189 L N -0.484 120.936 121.223 0.329 0.000 4.950 189 L HA -0.157 4.184 4.340 0.000 0.000 0.413 189 L C 0.818 177.829 176.870 0.235 0.000 1.020 189 L CA 0.529 55.545 54.840 0.293 0.000 1.239 189 L CB -1.348 40.836 42.059 0.209 0.000 2.004 189 L HN 0.370 nan 8.230 nan 0.000 0.658 190 L N -1.551 119.831 121.223 0.264 0.000 2.664 190 L HA 0.267 4.607 4.340 0.000 0.000 0.233 190 L C 0.806 177.930 176.870 0.424 0.000 1.113 190 L CA 0.068 55.103 54.840 0.326 0.000 0.896 190 L CB 0.424 42.644 42.059 0.269 0.000 1.163 190 L HN 0.234 nan 8.230 nan 0.000 0.497 191 M N 0.891 120.680 119.600 0.315 0.000 2.336 191 M HA 0.239 4.719 4.480 0.000 0.000 0.342 191 M C -0.869 175.504 176.300 0.123 0.000 1.128 191 M CA -0.443 54.949 55.300 0.152 0.000 1.016 191 M CB 1.658 34.224 32.600 -0.056 0.000 1.665 191 M HN -0.106 nan 8.290 nan 0.000 0.445 192 D N 4.003 124.456 120.400 0.087 0.000 2.358 192 D HA 0.015 4.655 4.640 0.000 0.000 0.258 192 D C 0.781 177.126 176.300 0.074 0.000 1.223 192 D CA 0.021 54.073 54.000 0.087 0.000 0.886 192 D CB 0.802 41.644 40.800 0.070 0.000 1.120 192 D HN 0.653 nan 8.370 nan 0.000 0.482 193 I N 4.847 125.480 120.570 0.106 0.000 2.614 193 I HA -0.195 3.975 4.170 0.000 0.000 0.258 193 I C 1.645 177.841 176.117 0.131 0.000 1.189 193 I CA 0.945 62.319 61.300 0.125 0.000 1.462 193 I CB -0.134 37.943 38.000 0.128 0.000 1.092 193 I HN 0.391 nan 8.210 nan 0.000 0.442 194 N N -0.518 118.233 118.700 0.083 0.000 2.305 194 N HA -0.018 4.722 4.740 0.000 0.000 0.179 194 N C 1.624 177.176 175.510 0.071 0.000 1.019 194 N CA 1.797 54.882 53.050 0.059 0.000 0.869 194 N CB -0.066 38.445 38.487 0.040 0.000 1.000 194 N HN 0.478 nan 8.380 nan 0.000 0.431 195 T N -1.109 113.475 114.554 0.050 0.000 3.069 195 T HA 0.281 4.631 4.350 0.000 0.000 0.252 195 T C 0.930 175.627 174.700 -0.005 0.000 1.053 195 T CA -0.162 61.955 62.100 0.027 0.000 0.964 195 T CB -0.083 68.799 68.868 0.024 0.000 1.005 195 T HN 0.193 nan 8.240 nan 0.000 0.532 196 L N 0.078 121.289 121.223 -0.019 0.000 4.001 196 L HA -0.190 4.150 4.340 0.000 0.000 0.413 196 L C -0.488 176.279 176.870 -0.171 0.000 1.185 196 L CA 0.383 55.165 54.840 -0.097 0.000 0.963 196 L CB -2.207 39.794 42.059 -0.097 0.000 1.976 196 L HN 0.517 nan 8.230 nan 0.000 0.939 197 Q N -0.870 118.855 119.800 -0.125 0.000 2.345 197 Q HA 0.336 4.676 4.340 0.000 0.000 0.268 197 Q C -0.341 175.610 176.000 -0.081 0.000 1.054 197 Q CA -0.793 54.932 55.803 -0.129 0.000 0.835 197 Q CB 1.187 29.924 28.738 -0.001 0.000 1.339 197 Q HN 0.199 nan 8.270 nan 0.000 0.447 198 W N 1.473 122.802 121.300 0.049 0.000 2.314 198 W HA -0.047 4.613 4.660 0.000 0.000 0.339 198 W C 0.451 177.000 176.519 0.050 0.000 1.293 198 W CA 0.157 57.530 57.345 0.047 0.000 1.288 198 W CB 0.313 29.795 29.460 0.038 0.000 1.186 198 W HN 0.515 nan 8.180 nan 0.000 0.566 199 D N 2.581 123.186 120.400 0.342 0.000 2.256 199 D HA 0.070 4.710 4.640 0.000 0.000 0.240 199 D C 0.999 177.402 176.300 0.172 0.000 1.062 199 D CA -0.248 53.877 54.000 0.208 0.000 0.832 199 D CB 1.120 42.026 40.800 0.178 0.000 1.135 199 D HN 0.375 nan 8.370 nan 0.000 0.484 200 E N 2.516 122.793 120.200 0.127 0.000 2.021 200 E HA -0.257 4.093 4.350 0.000 0.000 0.200 200 E C 1.394 178.040 176.600 0.077 0.000 1.015 200 E CA 1.493 57.947 56.400 0.090 0.000 0.824 200 E CB 0.134 29.877 29.700 0.072 0.000 0.762 200 E HN 0.503 nan 8.360 nan 0.000 0.454 201 K N -0.021 120.421 120.400 0.070 0.000 2.103 201 K HA -0.140 4.180 4.320 0.000 0.000 0.207 201 K C 2.115 178.745 176.600 0.051 0.000 1.048 201 K CA 1.443 57.760 56.287 0.050 0.000 0.930 201 K CB -0.099 32.427 32.500 0.043 0.000 0.716 201 K HN 0.110 nan 8.250 nan 0.000 0.444 202 M N 0.324 119.988 119.600 0.107 0.000 2.229 202 M HA -0.119 4.361 4.480 0.000 0.000 0.264 202 M C 2.255 178.701 176.300 0.244 0.000 1.063 202 M CA 1.219 56.631 55.300 0.186 0.000 1.114 202 M CB -0.988 31.769 32.600 0.261 0.000 1.387 202 M HN 0.229 nan 8.290 nan 0.000 0.420 203 C N -0.033 119.366 119.300 0.166 0.000 2.450 203 C HA -0.067 4.393 4.460 0.000 0.000 0.279 203 C C 2.807 177.849 174.990 0.087 0.000 1.335 203 C CA 0.482 59.578 59.018 0.130 0.000 1.749 203 C CB -0.609 27.165 27.740 0.058 0.000 1.963 203 C HN 0.489 nan 8.230 nan 0.000 0.501 204 K N 1.284 121.712 120.400 0.048 0.000 2.002 204 K HA -0.065 4.255 4.320 0.000 0.000 0.209 204 K C 1.771 178.357 176.600 -0.024 0.000 1.048 204 K CA 1.490 57.785 56.287 0.014 0.000 0.930 204 K CB -0.552 31.955 32.500 0.011 0.000 0.714 204 K HN 0.481 nan 8.250 nan 0.000 0.438 205 I N 0.015 120.523 120.570 -0.105 0.000 2.300 205 I HA -0.280 3.890 4.170 0.000 0.000 0.252 205 I C 1.305 177.223 176.117 -0.333 0.000 1.119 205 I CA 1.424 62.531 61.300 -0.322 0.000 1.384 205 I CB -0.205 37.393 38.000 -0.669 0.000 1.062 205 I HN 0.042 nan 8.210 nan 0.000 0.426 206 F N -0.137 119.815 119.950 0.004 0.000 2.688 206 F HA 0.208 4.735 4.527 0.000 0.000 0.310 206 F C 0.858 176.630 175.800 -0.048 0.000 1.098 206 F CA -0.355 57.611 58.000 -0.056 0.000 1.228 206 F CB -0.386 38.519 39.000 -0.158 0.000 1.042 206 F HN -0.013 nan 8.300 nan 0.000 0.557 207 N N -0.136 118.625 118.700 0.101 0.000 2.878 207 N HA -0.223 4.517 4.740 0.000 0.000 0.247 207 N C -0.469 175.052 175.510 0.018 0.000 1.021 207 N CA 0.373 53.451 53.050 0.047 0.000 0.873 207 N CB -1.488 37.024 38.487 0.041 0.000 1.128 207 N HN 0.065 nan 8.380 nan 0.000 0.571 208 I N 1.299 121.883 120.570 0.023 0.000 2.357 208 I HA 0.003 4.173 4.170 0.000 0.000 0.300 208 I C 1.868 177.968 176.117 -0.028 0.000 1.159 208 I CA 0.296 61.578 61.300 -0.031 0.000 1.339 208 I CB 0.247 38.206 38.000 -0.068 0.000 1.458 208 I HN 0.220 nan 8.210 nan 0.000 0.577 209 T N 1.081 115.616 114.554 -0.032 0.000 2.942 209 T HA -0.049 4.301 4.350 0.000 0.000 0.265 209 T C 1.040 175.721 174.700 -0.032 0.000 1.062 209 T CA 0.486 62.572 62.100 -0.025 0.000 1.139 209 T CB -0.133 68.721 68.868 -0.023 0.000 0.883 209 T HN 0.384 nan 8.240 nan 0.000 0.468 210 N N 0.474 119.144 118.700 -0.051 0.000 2.626 210 N HA 0.364 5.104 4.740 0.000 0.000 0.242 210 N C 0.312 175.771 175.510 -0.086 0.000 1.005 210 N CA -0.468 52.548 53.050 -0.057 0.000 0.905 210 N CB 0.756 39.209 38.487 -0.056 0.000 1.128 210 N HN 0.225 nan 8.380 nan 0.000 0.512 211 M N 0.859 120.416 119.600 -0.072 0.000 2.706 211 M HA -0.094 4.386 4.480 0.000 0.000 0.251 211 M C 1.370 177.600 176.300 -0.116 0.000 1.070 211 M CA 0.655 55.892 55.300 -0.104 0.000 1.073 211 M CB -0.055 32.521 32.600 -0.039 0.000 1.449 211 M HN 0.571 nan 8.290 nan 0.000 0.531 212 S N -0.831 114.816 115.700 -0.088 0.000 2.575 212 S HA 0.013 4.483 4.470 0.000 0.000 0.215 212 S C 1.403 175.938 174.600 -0.108 0.000 0.966 212 S CA 0.208 58.367 58.200 -0.067 0.000 0.911 212 S CB -0.534 62.648 63.200 -0.031 0.000 0.780 212 S HN 0.445 nan 8.310 nan 0.000 0.514 213 V N -0.372 119.443 119.914 -0.166 0.000 3.510 213 V HA 0.425 4.545 4.120 0.000 0.000 0.270 213 V C 0.312 176.230 176.094 -0.293 0.000 1.201 213 V CA 0.145 62.312 62.300 -0.221 0.000 1.166 213 V CB -0.976 30.706 31.823 -0.235 0.000 0.825 213 V HN 0.472 nan 8.190 nan 0.000 0.484 214 L N 2.794 123.822 121.223 -0.325 0.000 2.309 214 L HA 0.541 4.881 4.340 0.000 0.000 0.282 214 L C -2.068 174.730 176.870 -0.119 0.000 1.036 214 L CA -1.969 52.591 54.840 -0.466 0.000 0.806 214 L CB 1.892 43.289 42.059 -1.103 0.000 1.220 214 L HN 0.099 nan 8.230 nan 0.000 0.429 215 P HA 0.053 nan 4.420 nan 0.000 0.274 215 P C -0.671 176.919 177.300 0.484 0.000 1.231 215 P CA -0.511 62.741 63.100 0.253 0.000 0.790 215 P CB 0.849 32.718 31.700 0.282 0.000 0.951 216 E N 1.712 122.138 120.200 0.378 0.000 2.465 216 E HA 0.020 4.370 4.350 0.000 0.000 0.260 216 E C -0.246 176.567 176.600 0.355 0.000 0.980 216 E CA -0.154 56.473 56.400 0.379 0.000 0.927 216 E CB 0.005 29.924 29.700 0.364 0.000 0.934 216 E HN 0.322 nan 8.360 nan 0.000 0.459 217 I N 5.823 126.482 120.570 0.148 0.000 2.421 217 I HA 0.064 4.234 4.170 0.000 0.000 0.291 217 I C 0.655 176.781 176.117 0.015 0.000 1.089 217 I CA 0.222 61.524 61.300 0.005 0.000 1.354 217 I CB 0.413 38.248 38.000 -0.275 0.000 1.413 217 I HN 0.318 nan 8.210 nan 0.000 0.513 218 K N 4.282 124.713 120.400 0.051 0.000 2.210 218 K HA 0.513 4.833 4.320 0.000 0.000 0.236 218 K C 0.184 176.789 176.600 0.009 0.000 1.016 218 K CA -0.734 55.517 56.287 -0.060 0.000 0.913 218 K CB 1.650 33.962 32.500 -0.313 0.000 1.141 218 K HN 0.672 nan 8.250 nan 0.000 0.462 219 S N -0.390 115.297 115.700 -0.023 0.000 2.655 219 S HA 0.097 4.567 4.470 0.000 0.000 0.265 219 S C 0.730 175.443 174.600 0.188 0.000 1.240 219 S CA -0.449 57.781 58.200 0.049 0.000 0.986 219 S CB 0.601 63.816 63.200 0.025 0.000 0.985 219 S HN 0.590 nan 8.310 nan 0.000 0.562 220 N N -0.703 118.115 118.700 0.196 0.000 2.244 220 N HA 0.050 4.790 4.740 0.000 0.000 0.183 220 N C -0.289 175.399 175.510 0.297 0.000 1.016 220 N CA 0.859 54.056 53.050 0.245 0.000 0.866 220 N CB -0.141 38.469 38.487 0.206 0.000 0.980 220 N HN 0.442 nan 8.380 nan 0.000 0.430 221 C N 0.165 119.622 119.300 0.262 0.000 2.303 221 C HA 0.770 5.230 4.460 0.000 0.000 0.326 221 C C 0.269 175.323 174.990 0.106 0.000 1.285 221 C CA -0.636 58.502 59.018 0.199 0.000 1.675 221 C CB 0.261 28.082 27.740 0.135 0.000 2.289 221 C HN 0.265 nan 8.230 nan 0.000 0.512 222 S N 2.116 117.852 115.700 0.060 0.000 2.707 222 S HA 0.266 4.736 4.470 0.000 0.000 0.270 222 S C -1.911 172.521 174.600 -0.279 0.000 1.031 222 S CA -0.611 57.442 58.200 -0.246 0.000 0.866 222 S CB 0.608 63.441 63.200 -0.613 0.000 1.114 222 S HN 0.779 nan 8.310 nan 0.000 0.465 223 N N 1.492 119.963 118.700 -0.381 0.000 2.439 223 N HA 0.464 5.204 4.740 0.000 0.000 0.249 223 N C -0.338 174.944 175.510 -0.380 0.000 1.003 223 N CA -0.357 52.563 53.050 -0.216 0.000 0.942 223 N CB -0.073 38.349 38.487 -0.109 0.000 1.115 223 N HN 0.502 nan 8.380 nan 0.000 0.505 224 F N 1.977 121.878 119.950 -0.082 0.000 2.727 224 F HA 0.416 4.943 4.527 0.000 0.000 0.302 224 F C 1.597 177.526 175.800 0.215 0.000 1.097 224 F CA 0.599 58.568 58.000 -0.051 0.000 1.330 224 F CB 0.087 39.098 39.000 0.018 0.000 1.084 224 F HN 0.643 nan 8.300 nan 0.000 0.578 225 G N 0.206 109.158 108.800 0.253 0.000 2.371 225 G HA2 -0.002 3.958 3.960 0.000 0.000 0.663 225 G HA3 -0.002 3.958 3.960 0.000 0.000 0.663 225 G C -1.480 173.507 174.900 0.146 0.000 1.311 225 G CA -1.253 43.972 45.100 0.209 0.000 0.985 225 G HN 0.002 nan 8.290 nan 0.000 0.566 226 L N -0.237 121.049 121.223 0.105 0.000 2.334 226 L HA 0.629 4.969 4.340 0.000 0.000 0.275 226 L C 0.870 177.784 176.870 0.074 0.000 1.036 226 L CA -1.301 53.588 54.840 0.082 0.000 0.807 226 L CB 1.845 43.938 42.059 0.058 0.000 1.231 226 L HN 0.472 nan 8.230 nan 0.000 0.438 227 V N 3.135 123.096 119.914 0.079 0.000 2.485 227 V HA 0.047 4.167 4.120 0.000 0.000 0.287 227 V C 0.799 176.920 176.094 0.046 0.000 1.022 227 V CA 0.191 62.532 62.300 0.068 0.000 1.067 227 V CB 0.635 32.522 31.823 0.108 0.000 0.967 227 V HN 0.724 nan 8.190 nan 0.000 0.479 228 K N 1.905 122.313 120.400 0.013 0.000 2.450 228 K HA 0.166 4.486 4.320 0.000 0.000 0.206 228 K C 0.941 177.518 176.600 -0.038 0.000 1.148 228 K CA 0.042 56.322 56.287 -0.011 0.000 1.014 228 K CB 0.733 33.217 32.500 -0.026 0.000 0.966 228 K HN 0.567 nan 8.250 nan 0.000 0.566 229 S N 2.866 118.539 115.700 -0.045 0.000 2.558 229 S HA -0.058 4.412 4.470 0.000 0.000 0.291 229 S C 1.118 175.634 174.600 -0.140 0.000 1.306 229 S CA 0.031 58.175 58.200 -0.093 0.000 1.056 229 S CB 0.565 63.705 63.200 -0.099 0.000 0.836 229 S HN 0.267 nan 8.310 nan 0.000 0.504 230 E N 4.267 124.330 120.200 -0.229 0.000 2.465 230 E HA -0.015 4.336 4.350 0.000 0.000 0.191 230 E C 0.601 176.984 176.600 -0.362 0.000 1.053 230 E CA 0.398 56.644 56.400 -0.257 0.000 0.869 230 E CB -0.286 29.262 29.700 -0.253 0.000 0.977 230 E HN 0.818 nan 8.360 nan 0.000 0.483 231 H N 1.010 119.859 119.070 -0.369 0.000 2.497 231 H HA 0.094 4.650 4.556 0.000 0.000 0.282 231 H C 0.844 175.945 175.328 -0.379 0.000 1.003 231 H CA 1.180 56.914 56.048 -0.524 0.000 1.307 231 H CB 1.117 30.148 29.762 -1.217 0.000 1.437 231 H HN 0.098 nan 8.280 nan 0.000 0.544 232 V N 0.267 120.073 119.914 -0.181 0.000 2.260 232 V HA 0.237 4.357 4.120 0.000 0.000 0.263 232 V C -2.050 174.119 176.094 0.125 0.000 1.036 232 V CA -1.543 60.766 62.300 0.016 0.000 0.874 232 V CB 1.653 33.446 31.823 -0.051 0.000 1.116 232 V HN -0.063 nan 8.190 nan 0.000 0.454 233 P HA -0.072 nan 4.420 nan 0.000 0.218 233 P C 0.758 178.105 177.300 0.078 0.000 1.149 233 P CA 1.206 64.334 63.100 0.046 0.000 0.817 233 P CB 0.452 32.156 31.700 0.007 0.000 0.785 234 D N -1.377 119.092 120.400 0.116 0.000 2.312 234 D HA -0.099 4.541 4.640 0.000 0.000 0.211 234 D C 1.219 177.461 176.300 -0.097 0.000 0.964 234 D CA 0.893 54.885 54.000 -0.015 0.000 0.877 234 D CB -0.643 40.102 40.800 -0.092 0.000 0.924 234 D HN 0.347 nan 8.370 nan 0.000 0.515 235 Y N -0.126 120.192 120.300 0.031 0.000 2.468 235 Y HA 0.190 4.740 4.550 0.000 0.000 0.268 235 Y C 0.622 176.536 175.900 0.024 0.000 1.177 235 Y CA -0.831 57.294 58.100 0.042 0.000 1.265 235 Y CB 0.159 38.656 38.460 0.061 0.000 1.103 235 Y HN -0.122 nan 8.280 nan 0.000 0.522 236 L N 1.914 123.211 121.223 0.123 0.000 2.584 236 L HA -0.023 4.317 4.340 0.000 0.000 0.272 236 L C 0.446 177.349 176.870 0.055 0.000 1.195 236 L CA 0.498 55.380 54.840 0.069 0.000 0.920 236 L CB -0.016 42.061 42.059 0.030 0.000 1.173 236 L HN 0.386 nan 8.230 nan 0.000 0.489 237 N N 2.547 121.281 118.700 0.056 0.000 2.948 237 N HA -0.220 4.520 4.740 0.000 0.000 0.239 237 N C -0.268 175.274 175.510 0.054 0.000 0.954 237 N CA 1.231 54.308 53.050 0.044 0.000 0.941 237 N CB -1.583 36.919 38.487 0.025 0.000 1.101 237 N HN 0.568 nan 8.380 nan 0.000 0.579 238 I N 2.755 123.375 120.570 0.082 0.000 2.556 238 I HA 0.128 4.298 4.170 0.000 0.000 0.284 238 I C -1.699 174.475 176.117 0.095 0.000 1.114 238 I CA -1.239 60.117 61.300 0.093 0.000 1.418 238 I CB 0.712 38.798 38.000 0.145 0.000 1.394 238 I HN -0.146 nan 8.210 nan 0.000 0.552 239 P HA 0.254 nan 4.420 nan 0.000 0.280 239 P C -0.691 176.668 177.300 0.098 0.000 1.244 239 P CA -0.085 63.064 63.100 0.081 0.000 0.784 239 P CB 0.906 32.640 31.700 0.056 0.000 0.913 240 I N 3.313 123.960 120.570 0.128 0.000 2.315 240 I HA 0.205 4.375 4.170 0.000 0.000 0.291 240 I C 1.197 177.447 176.117 0.221 0.000 1.006 240 I CA 0.037 61.419 61.300 0.137 0.000 1.265 240 I CB 1.194 39.280 38.000 0.144 0.000 1.387 240 I HN 0.433 nan 8.210 nan 0.000 0.475 241 T N 0.378 115.037 114.554 0.174 0.000 3.130 241 T HA 0.292 4.642 4.350 0.000 0.000 0.288 241 T C 0.343 175.173 174.700 0.216 0.000 0.936 241 T CA -0.298 61.932 62.100 0.217 0.000 0.897 241 T CB 0.530 69.458 68.868 0.100 0.000 1.178 241 T HN 0.620 nan 8.240 nan 0.000 0.543 242 G N -0.141 108.711 108.800 0.087 0.000 2.571 242 G HA2 0.576 4.536 3.960 0.000 0.000 0.304 242 G HA3 0.576 4.536 3.960 0.000 0.000 0.304 242 G C -1.600 173.161 174.900 -0.231 0.000 1.314 242 G CA -0.827 44.286 45.100 0.022 0.000 0.975 242 G HN 0.422 nan 8.290 nan 0.000 0.485 243 C N 2.448 121.590 119.300 -0.264 0.000 2.832 243 C HA 0.783 5.243 4.460 0.000 0.000 0.383 243 C C -0.980 173.927 174.990 -0.139 0.000 1.046 243 C CA -0.550 58.240 59.018 -0.380 0.000 1.242 243 C CB -0.388 26.784 27.740 -0.948 0.000 1.693 243 C HN 0.874 nan 8.230 nan 0.000 0.497 244 I N 3.839 124.352 120.570 -0.096 0.000 2.918 244 I HA 0.698 4.868 4.170 0.000 0.000 0.301 244 I C 0.400 176.482 176.117 -0.059 0.000 1.312 244 I CA 0.028 61.301 61.300 -0.045 0.000 1.007 244 I CB 2.123 40.115 38.000 -0.014 0.000 1.281 244 I HN 0.845 nan 8.210 nan 0.000 0.440 245 G N 3.122 111.885 108.800 -0.062 0.000 2.483 245 G HA2 0.136 4.096 3.960 0.000 0.000 0.248 245 G HA3 0.136 4.096 3.960 0.000 0.000 0.248 245 G C 0.549 175.394 174.900 -0.093 0.000 1.248 245 G CA 0.399 45.446 45.100 -0.088 0.000 0.838 245 G HN 0.861 nan 8.290 nan 0.000 0.566 246 D N 0.908 121.243 120.400 -0.108 0.000 2.133 246 D HA -0.230 4.410 4.640 0.000 0.000 0.192 246 D C 1.802 178.050 176.300 -0.088 0.000 1.001 246 D CA 1.447 55.390 54.000 -0.095 0.000 0.844 246 D CB -0.120 40.626 40.800 -0.091 0.000 0.944 246 D HN 0.325 nan 8.370 nan 0.000 0.447 247 Q N -0.162 119.568 119.800 -0.117 0.000 2.119 247 Q HA -0.067 4.274 4.340 0.000 0.000 0.201 247 Q C 2.309 178.281 176.000 -0.046 0.000 0.972 247 Q CA 1.272 57.031 55.803 -0.073 0.000 0.847 247 Q CB -0.261 28.400 28.738 -0.129 0.000 0.903 247 Q HN 0.523 nan 8.270 nan 0.000 0.433 248 Q N -0.473 119.292 119.800 -0.058 0.000 2.123 248 Q HA -0.036 4.304 4.340 0.000 0.000 0.199 248 Q C 2.143 178.122 176.000 -0.036 0.000 0.966 248 Q CA 1.250 57.035 55.803 -0.030 0.000 0.845 248 Q CB -0.270 28.455 28.738 -0.021 0.000 0.907 248 Q HN 0.163 nan 8.270 nan 0.000 0.439 249 S N 0.050 115.718 115.700 -0.053 0.000 2.370 249 S HA -0.212 4.258 4.470 0.000 0.000 0.226 249 S C 1.909 176.448 174.600 -0.101 0.000 1.033 249 S CA 1.242 59.399 58.200 -0.071 0.000 1.011 249 S CB -0.303 62.852 63.200 -0.076 0.000 0.852 249 S HN 0.505 nan 8.310 nan 0.000 0.457 250 A N -0.255 122.513 122.820 -0.087 0.000 2.015 250 A HA -0.057 4.263 4.320 0.000 0.000 0.219 250 A C 2.395 179.907 177.584 -0.121 0.000 1.163 250 A CA 1.373 53.353 52.037 -0.096 0.000 0.646 250 A CB -1.112 17.858 19.000 -0.050 0.000 0.806 250 A HN 0.716 nan 8.150 nan 0.000 0.448 251 C N -0.356 118.878 119.300 -0.110 0.000 2.440 251 C HA -0.059 4.401 4.460 0.000 0.000 0.278 251 C C 2.486 177.302 174.990 -0.291 0.000 1.295 251 C CA 0.621 59.547 59.018 -0.152 0.000 1.738 251 C CB -1.005 26.692 27.740 -0.072 0.000 1.987 251 C HN 0.583 nan 8.230 nan 0.000 0.492 252 I N 1.784 122.206 120.570 -0.246 0.000 2.163 252 I HA -0.070 4.100 4.170 0.000 0.000 0.240 252 I C 2.790 178.719 176.117 -0.313 0.000 1.081 252 I CA 2.103 63.231 61.300 -0.286 0.000 1.353 252 I CB -2.155 35.799 38.000 -0.076 0.000 1.054 252 I HN 0.363 nan 8.210 nan 0.000 0.407 253 G N 0.580 109.224 108.800 -0.261 0.000 2.475 253 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 253 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 253 G C 1.426 176.157 174.900 -0.282 0.000 1.125 253 G CA 0.389 45.309 45.100 -0.301 0.000 0.755 253 G HN 0.441 nan 8.290 nan 0.000 0.565 254 Q N -0.459 119.189 119.800 -0.253 0.000 2.320 254 Q HA 0.387 4.727 4.340 0.000 0.000 0.201 254 Q C 1.447 177.276 176.000 -0.286 0.000 0.910 254 Q CA 0.400 56.082 55.803 -0.202 0.000 0.946 254 Q CB 0.362 29.011 28.738 -0.149 0.000 1.062 254 Q HN 0.543 nan 8.270 nan 0.000 0.503 255 A N 1.461 123.978 122.820 -0.504 0.000 2.745 255 A HA -0.167 4.153 4.320 0.000 0.000 0.296 255 A C 0.410 177.554 177.584 -0.733 0.000 1.500 255 A CA 0.360 51.913 52.037 -0.808 0.000 0.766 255 A CB -1.802 17.036 19.000 -0.271 0.000 1.030 255 A HN 0.318 nan 8.150 nan 0.000 0.489 256 I N 0.614 120.784 120.570 -0.667 0.000 2.528 256 I HA 0.119 4.289 4.170 0.000 0.000 0.276 256 I C 0.871 176.887 176.117 -0.168 0.000 1.056 256 I CA 0.028 61.149 61.300 -0.298 0.000 1.858 256 I CB -1.665 36.224 38.000 -0.185 0.000 1.448 256 I HN 0.409 nan 8.210 nan 0.000 0.776 257 F N 0.565 120.564 119.950 0.081 0.000 2.569 257 F HA 0.088 4.615 4.527 0.000 0.000 0.295 257 F C 1.034 176.940 175.800 0.177 0.000 1.115 257 F CA 0.214 58.307 58.000 0.156 0.000 1.450 257 F CB -0.008 39.049 39.000 0.094 0.000 1.107 257 F HN 0.191 nan 8.300 nan 0.000 0.563 258 D N -0.376 120.186 120.400 0.271 0.000 2.374 258 D HA 0.222 4.862 4.640 0.000 0.000 0.239 258 D C -0.263 176.129 176.300 0.154 0.000 0.991 258 D CA -0.570 53.549 54.000 0.197 0.000 0.960 258 D CB 1.299 42.206 40.800 0.178 0.000 1.284 258 D HN 0.000 nan 8.370 nan 0.000 0.512 259 E N -0.678 119.595 120.200 0.122 0.000 2.413 259 E HA 0.336 4.686 4.350 0.000 0.000 0.263 259 E C 1.011 177.636 176.600 0.041 0.000 1.015 259 E CA 0.189 56.628 56.400 0.064 0.000 0.916 259 E CB 0.376 30.096 29.700 0.034 0.000 0.947 259 E HN 0.631 nan 8.360 nan 0.000 0.440 260 G N 1.990 110.752 108.800 -0.063 0.000 2.179 260 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 260 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 260 G C -0.027 174.814 174.900 -0.098 0.000 0.977 260 G CA 0.364 45.336 45.100 -0.213 0.000 0.641 260 G HN 0.616 nan 8.290 nan 0.000 0.533 261 E N 0.700 120.923 120.200 0.038 0.000 2.259 261 E HA 0.633 4.983 4.350 0.000 0.000 0.281 261 E C 0.299 176.898 176.600 -0.002 0.000 1.027 261 E CA 0.348 56.778 56.400 0.050 0.000 0.838 261 E CB 1.188 30.935 29.700 0.077 0.000 1.066 261 E HN 0.766 nan 8.360 nan 0.000 0.401 262 A N 3.589 126.396 122.820 -0.021 0.000 2.449 262 A HA 0.577 4.897 4.320 0.000 0.000 0.302 262 A C -1.266 176.283 177.584 -0.058 0.000 1.048 262 A CA -0.956 51.056 52.037 -0.042 0.000 0.708 262 A CB 1.180 20.149 19.000 -0.051 0.000 1.274 262 A HN 0.601 nan 8.150 nan 0.000 0.410 263 K N -0.186 120.171 120.400 -0.071 0.000 2.316 263 K HA 0.721 5.041 4.320 0.000 0.000 0.251 263 K C -1.131 175.383 176.600 -0.144 0.000 0.934 263 K CA -0.501 55.730 56.287 -0.095 0.000 0.802 263 K CB 1.843 34.289 32.500 -0.091 0.000 1.171 263 K HN 0.620 nan 8.250 nan 0.000 0.426 264 C N 2.368 121.547 119.300 -0.202 0.000 2.408 264 C HA 0.554 5.014 4.460 0.000 0.000 0.321 264 C C -0.534 174.179 174.990 -0.461 0.000 1.245 264 C CA -0.081 58.706 59.018 -0.384 0.000 1.523 264 C CB 0.975 28.444 27.740 -0.453 0.000 2.178 264 C HN 0.913 nan 8.230 nan 0.000 0.488 265 T N 5.558 119.672 114.554 -0.734 0.000 2.767 265 T HA 0.363 4.713 4.350 0.000 0.000 0.288 265 T C -0.971 173.369 174.700 -0.599 0.000 0.963 265 T CA 0.212 61.926 62.100 -0.642 0.000 1.019 265 T CB 0.251 68.605 68.868 -0.855 0.000 0.923 265 T HN 0.625 nan 8.240 nan 0.000 0.468 266 Y N 2.342 122.525 120.300 -0.196 0.000 2.960 266 Y HA 0.516 5.066 4.550 0.000 0.000 0.343 266 Y C 1.031 176.896 175.900 -0.059 0.000 1.106 266 Y CA -0.788 57.255 58.100 -0.094 0.000 1.221 266 Y CB 0.518 38.991 38.460 0.021 0.000 1.232 266 Y HN 0.841 nan 8.280 nan 0.000 0.577 267 G N -0.136 108.688 108.800 0.040 0.000 3.008 267 G HA2 0.135 4.095 3.960 0.000 0.000 0.181 267 G HA3 0.135 4.095 3.960 0.000 0.000 0.181 267 G C 0.910 175.849 174.900 0.065 0.000 1.309 267 G CA -0.314 44.823 45.100 0.061 0.000 1.009 267 G HN 0.265 nan 8.290 nan 0.000 0.584 268 T N 0.350 114.951 114.554 0.077 0.000 2.653 268 T HA -0.035 4.315 4.350 0.000 0.000 0.268 268 T C 1.377 176.136 174.700 0.098 0.000 1.035 268 T CA 1.608 63.755 62.100 0.078 0.000 1.154 268 T CB -0.594 68.329 68.868 0.092 0.000 0.862 268 T HN 0.666 nan 8.240 nan 0.000 0.441 269 G N 0.252 109.142 108.800 0.150 0.000 2.400 269 G HA2 0.512 4.472 3.960 0.000 0.000 0.301 269 G HA3 0.512 4.472 3.960 0.000 0.000 0.301 269 G C -1.261 173.707 174.900 0.114 0.000 1.154 269 G CA -0.452 44.762 45.100 0.191 0.000 0.852 269 G HN 0.253 nan 8.290 nan 0.000 0.511 270 V N 2.420 122.366 119.914 0.053 0.000 2.409 270 V HA 0.627 4.748 4.120 0.000 0.000 0.290 270 V C -0.688 175.345 176.094 -0.101 0.000 1.017 270 V CA -0.515 61.697 62.300 -0.147 0.000 0.841 270 V CB 0.068 31.843 31.823 -0.080 0.000 1.003 270 V HN 0.729 nan 8.190 nan 0.000 0.426 271 F N 4.292 124.124 119.950 -0.197 0.000 2.662 271 F HA 0.957 5.484 4.527 0.000 0.000 0.312 271 F C -1.431 174.257 175.800 -0.187 0.000 1.113 271 F CA -1.487 56.408 58.000 -0.175 0.000 0.951 271 F CB 1.941 40.857 39.000 -0.140 0.000 1.344 271 F HN 0.397 nan 8.300 nan 0.000 0.462 272 L N 2.082 123.339 121.223 0.056 0.000 2.409 272 L HA 0.841 5.181 4.340 0.000 0.000 0.262 272 L C -2.177 174.719 176.870 0.043 0.000 0.992 272 L CA -0.708 54.105 54.840 -0.045 0.000 0.817 272 L CB 2.211 44.215 42.059 -0.093 0.000 1.350 272 L HN 0.793 nan 8.230 nan 0.000 0.411 273 L N 5.157 126.384 121.223 0.006 0.000 2.376 273 L HA 0.584 4.924 4.340 0.000 0.000 0.275 273 L C -0.891 175.968 176.870 -0.018 0.000 0.987 273 L CA -0.033 54.813 54.840 0.010 0.000 0.828 273 L CB 1.907 43.978 42.059 0.021 0.000 1.249 273 L HN 0.525 nan 8.230 nan 0.000 0.409 274 I N 3.193 123.753 120.570 -0.016 0.000 2.339 274 I HA 0.274 4.444 4.170 0.000 0.000 0.290 274 I C 0.059 176.166 176.117 -0.016 0.000 0.994 274 I CA -0.659 60.627 61.300 -0.024 0.000 1.191 274 I CB 1.385 39.365 38.000 -0.032 0.000 1.343 274 I HN 0.559 nan 8.210 nan 0.000 0.458 275 N N 4.660 123.353 118.700 -0.010 0.000 2.452 275 N HA -0.017 4.723 4.740 0.000 0.000 0.266 275 N C 0.736 176.241 175.510 -0.008 0.000 1.209 275 N CA 0.260 53.309 53.050 -0.002 0.000 0.929 275 N CB 1.031 39.536 38.487 0.031 0.000 1.063 275 N HN 0.732 nan 8.380 nan 0.000 0.472 276 T N 1.065 115.614 114.554 -0.007 0.000 3.186 276 T HA 0.356 4.706 4.350 0.000 0.000 0.257 276 T C 1.100 175.800 174.700 0.001 0.000 1.029 276 T CA 0.194 62.289 62.100 -0.009 0.000 0.916 276 T CB -0.470 68.386 68.868 -0.020 0.000 1.041 276 T HN 0.662 nan 8.240 nan 0.000 0.562 277 G N 2.424 111.224 108.800 0.000 0.000 2.583 277 G HA2 -0.320 3.641 3.960 0.000 0.000 0.292 277 G HA3 -0.320 3.641 3.960 0.000 0.000 0.292 277 G C 0.398 175.303 174.900 0.007 0.000 1.203 277 G CA 0.393 45.492 45.100 -0.001 0.000 0.987 277 G HN 0.492 nan 8.290 nan 0.000 0.554 278 E N 1.139 121.355 120.200 0.027 0.000 2.474 278 E HA 0.129 4.479 4.350 0.000 0.000 0.195 278 E C 0.884 177.537 176.600 0.089 0.000 1.039 278 E CA 0.431 56.877 56.400 0.077 0.000 0.881 278 E CB 0.135 29.852 29.700 0.028 0.000 0.970 278 E HN 0.620 nan 8.360 nan 0.000 0.486 279 K N 1.120 121.523 120.400 0.005 0.000 2.349 279 K HA 0.181 4.501 4.320 0.000 0.000 0.289 279 K C -0.244 176.188 176.600 -0.279 0.000 1.064 279 K CA -0.377 55.846 56.287 -0.107 0.000 0.947 279 K CB 1.110 33.565 32.500 -0.075 0.000 1.007 279 K HN -0.252 nan 8.250 nan 0.000 0.478 280 V N 4.595 124.173 119.914 -0.559 0.000 2.409 280 V HA -0.002 4.118 4.120 0.000 0.000 0.270 280 V C 0.066 175.827 176.094 -0.556 0.000 1.019 280 V CA -0.455 61.350 62.300 -0.825 0.000 1.066 280 V CB 0.224 31.466 31.823 -0.968 0.000 1.021 280 V HN 0.542 nan 8.190 nan 0.000 0.476 281 V N 6.458 126.116 119.914 -0.426 0.000 2.370 281 V HA 0.378 4.498 4.120 0.000 0.000 0.279 281 V C -0.406 175.499 176.094 -0.315 0.000 1.029 281 V CA -0.718 61.423 62.300 -0.265 0.000 0.870 281 V CB 0.906 32.655 31.823 -0.124 0.000 0.984 281 V HN 0.670 nan 8.190 nan 0.000 0.451 282 Y N 2.302 122.561 120.300 -0.068 0.000 2.308 282 Y HA 0.404 4.954 4.550 0.000 0.000 0.329 282 Y C 0.956 176.833 175.900 -0.039 0.000 1.111 282 Y CA -0.012 58.054 58.100 -0.057 0.000 1.179 282 Y CB 1.641 40.069 38.460 -0.052 0.000 1.201 282 Y HN 0.627 nan 8.280 nan 0.000 0.483 283 S N 0.722 116.486 115.700 0.107 0.000 2.576 283 S HA 0.096 4.566 4.470 0.000 0.000 0.276 283 S C 1.062 175.706 174.600 0.074 0.000 1.339 283 S CA -0.019 58.221 58.200 0.066 0.000 1.039 283 S CB 0.384 63.608 63.200 0.041 0.000 0.902 283 S HN 0.851 nan 8.310 nan 0.000 0.516 284 T N 0.161 114.764 114.554 0.081 0.000 3.069 284 T HA 0.182 4.532 4.350 0.000 0.000 0.252 284 T C 0.748 175.524 174.700 0.127 0.000 1.053 284 T CA -0.095 62.060 62.100 0.092 0.000 0.964 284 T CB -0.509 68.406 68.868 0.078 0.000 1.005 284 T HN 0.485 nan 8.240 nan 0.000 0.532 285 C N 1.207 120.597 119.300 0.151 0.000 3.240 285 C HA 0.726 5.186 4.460 0.000 0.000 0.271 285 C C 1.905 177.139 174.990 0.407 0.000 1.534 285 C CA -0.476 58.693 59.018 0.251 0.000 1.796 285 C CB -0.682 27.177 27.740 0.198 0.000 2.892 285 C HN 0.838 nan 8.230 nan 0.000 0.566 286 G N 1.541 110.455 108.800 0.191 0.000 2.143 286 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 286 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 286 G C -0.028 174.936 174.900 0.108 0.000 0.991 286 G CA 0.243 45.348 45.100 0.010 0.000 0.689 286 G HN 0.524 nan 8.290 nan 0.000 0.522 287 L N -0.313 120.997 121.223 0.145 0.000 2.468 287 L HA 0.606 4.946 4.340 0.000 0.000 0.254 287 L C 1.223 178.103 176.870 0.017 0.000 1.171 287 L CA -0.979 53.939 54.840 0.130 0.000 0.809 287 L CB 0.725 42.856 42.059 0.120 0.000 1.155 287 L HN 0.052 nan 8.230 nan 0.000 0.473 288 I N 0.206 120.798 120.570 0.037 0.000 2.342 288 I HA 0.133 4.304 4.170 0.000 0.000 0.291 288 I C -0.084 176.051 176.117 0.030 0.000 1.010 288 I CA -0.137 61.177 61.300 0.022 0.000 1.308 288 I CB 1.404 39.446 38.000 0.070 0.000 1.400 288 I HN 0.526 nan 8.210 nan 0.000 0.488 289 T N 4.713 119.280 114.554 0.021 0.000 2.729 289 T HA 0.242 4.592 4.350 0.000 0.000 0.296 289 T C 0.080 174.818 174.700 0.064 0.000 0.928 289 T CA -0.061 62.037 62.100 -0.004 0.000 1.045 289 T CB 0.801 69.603 68.868 -0.109 0.000 0.902 289 T HN 0.649 nan 8.240 nan 0.000 0.500 290 T N 2.522 117.122 114.554 0.077 0.000 2.858 290 T HA 0.628 4.978 4.350 0.000 0.000 0.285 290 T C -0.777 173.968 174.700 0.074 0.000 1.052 290 T CA -0.923 61.228 62.100 0.086 0.000 1.009 290 T CB 0.721 69.621 68.868 0.053 0.000 1.241 290 T HN 0.312 nan 8.240 nan 0.000 0.542 291 I N 2.649 123.193 120.570 -0.042 0.000 2.312 291 I HA 0.248 4.418 4.170 0.000 0.000 0.291 291 I C 1.670 177.674 176.117 -0.189 0.000 1.031 291 I CA -0.269 60.889 61.300 -0.235 0.000 1.293 291 I CB 0.379 38.223 38.000 -0.259 0.000 1.403 291 I HN 0.798 nan 8.210 nan 0.000 0.484 292 C N 7.714 126.863 119.300 -0.251 0.000 2.473 292 C HA -0.047 4.413 4.460 0.000 0.000 0.279 292 C C 0.503 175.472 174.990 -0.036 0.000 1.250 292 C CA 0.867 59.801 59.018 -0.140 0.000 1.713 292 C CB -0.436 27.186 27.740 -0.197 0.000 2.066 292 C HN 0.775 nan 8.230 nan 0.000 0.474 293 Y N -1.742 118.408 120.300 -0.251 0.000 2.732 293 Y HA 0.550 5.101 4.550 0.000 0.000 0.342 293 Y C -0.912 174.777 175.900 -0.351 0.000 1.203 293 Y CA -1.411 56.526 58.100 -0.271 0.000 1.092 293 Y CB 0.452 38.736 38.460 -0.293 0.000 1.345 293 Y HN 0.067 nan 8.280 nan 0.000 0.458 294 K N 1.821 122.151 120.400 -0.116 0.000 2.637 294 K HA 0.439 4.760 4.320 0.000 0.000 0.248 294 K C -1.060 175.557 176.600 0.027 0.000 0.971 294 K CA -0.645 55.555 56.287 -0.146 0.000 0.858 294 K CB 0.733 33.144 32.500 -0.148 0.000 1.170 294 K HN 0.575 nan 8.250 nan 0.000 0.443 295 F N 1.148 121.184 119.950 0.144 0.000 2.060 295 F HA 0.001 4.528 4.527 0.000 0.000 0.295 295 F C 0.994 176.813 175.800 0.032 0.000 1.120 295 F CA 0.760 58.808 58.000 0.080 0.000 1.205 295 F CB -0.136 38.891 39.000 0.044 0.000 0.986 295 F HN 0.459 nan 8.300 nan 0.000 0.470 296 N N -0.039 118.785 118.700 0.207 0.000 2.381 296 N HA 0.083 4.823 4.740 0.000 0.000 0.294 296 N C 0.272 175.804 175.510 0.036 0.000 1.216 296 N CA -0.463 52.644 53.050 0.095 0.000 0.803 296 N CB 1.295 39.830 38.487 0.080 0.000 1.372 296 N HN -0.061 nan 8.380 nan 0.000 0.500 297 D N 0.480 120.883 120.400 0.005 0.000 2.190 297 D HA -0.155 4.485 4.640 0.000 0.000 0.200 297 D C 0.843 177.138 176.300 -0.008 0.000 0.992 297 D CA 1.554 55.546 54.000 -0.013 0.000 0.854 297 D CB 0.041 40.826 40.800 -0.024 0.000 0.936 297 D HN 0.439 nan 8.370 nan 0.000 0.462 298 N N 0.670 119.372 118.700 0.003 0.000 2.459 298 N HA -0.062 4.678 4.740 0.000 0.000 0.181 298 N C -0.240 175.271 175.510 0.003 0.000 1.046 298 N CA 0.566 53.619 53.050 0.004 0.000 0.904 298 N CB 0.151 38.644 38.487 0.010 0.000 0.964 298 N HN 0.150 nan 8.380 nan 0.000 0.444 299 D N 0.701 121.103 120.400 0.004 0.000 2.302 299 D HA 0.082 4.723 4.640 0.000 0.000 0.248 299 D C 0.166 176.443 176.300 -0.039 0.000 1.094 299 D CA 0.054 54.050 54.000 -0.006 0.000 0.897 299 D CB 0.845 41.650 40.800 0.007 0.000 1.200 299 D HN -0.010 nan 8.370 nan 0.000 0.429 300 K N 2.559 122.935 120.400 -0.040 0.000 2.401 300 K HA 0.168 4.489 4.320 0.000 0.000 0.278 300 K C -2.047 174.472 176.600 -0.134 0.000 1.018 300 K CA -1.089 55.167 56.287 -0.052 0.000 0.981 300 K CB 0.455 32.941 32.500 -0.022 0.000 0.933 300 K HN 0.256 nan 8.250 nan 0.000 0.477 301 P HA 0.082 nan 4.420 nan 0.000 0.274 301 P C -0.996 175.998 177.300 -0.510 0.000 1.237 301 P CA -0.235 62.618 63.100 -0.411 0.000 0.793 301 P CB 0.734 32.112 31.700 -0.536 0.000 0.977 302 K N 1.928 121.888 120.400 -0.732 0.000 2.156 302 K HA 0.354 4.674 4.320 0.000 0.000 0.271 302 K C -0.225 175.961 176.600 -0.690 0.000 0.995 302 K CA -0.420 55.473 56.287 -0.657 0.000 0.890 302 K CB 0.752 32.706 32.500 -0.910 0.000 1.073 302 K HN 0.447 nan 8.250 nan 0.000 0.454 303 Y N -0.114 120.030 120.300 -0.261 0.000 2.519 303 Y HA 0.556 5.106 4.550 0.000 0.000 0.324 303 Y C 0.400 176.208 175.900 -0.153 0.000 1.214 303 Y CA -0.490 57.493 58.100 -0.195 0.000 1.260 303 Y CB 1.848 40.201 38.460 -0.177 0.000 1.311 303 Y HN 0.668 nan 8.280 nan 0.000 0.505 304 A N 1.030 123.886 122.820 0.061 0.000 2.594 304 A HA 0.818 5.138 4.320 0.000 0.000 0.291 304 A C -2.009 175.583 177.584 0.014 0.000 1.105 304 A CA -0.752 51.293 52.037 0.013 0.000 0.694 304 A CB 1.322 20.316 19.000 -0.010 0.000 1.291 304 A HN 0.669 nan 8.150 nan 0.000 0.410 305 L N 0.575 121.799 121.223 0.002 0.000 2.365 305 L HA 0.646 4.986 4.340 0.000 0.000 0.273 305 L C -0.242 176.637 176.870 0.015 0.000 1.000 305 L CA -0.346 54.496 54.840 0.004 0.000 0.819 305 L CB 2.105 44.160 42.059 -0.006 0.000 1.284 305 L HN 0.905 nan 8.230 nan 0.000 0.418 306 E N 1.068 121.286 120.200 0.030 0.000 2.222 306 E HA 0.710 5.060 4.350 0.000 0.000 0.267 306 E C -0.970 175.663 176.600 0.054 0.000 0.884 306 E CA -0.573 55.852 56.400 0.041 0.000 0.764 306 E CB 2.238 31.963 29.700 0.041 0.000 1.169 306 E HN 0.688 nan 8.360 nan 0.000 0.413 307 G N 1.231 110.064 108.800 0.055 0.000 2.706 307 G HA2 0.491 4.451 3.960 0.000 0.000 0.297 307 G HA3 0.491 4.451 3.960 0.000 0.000 0.297 307 G C -1.518 173.411 174.900 0.048 0.000 1.403 307 G CA -0.488 44.643 45.100 0.052 0.000 0.954 307 G HN 0.355 nan 8.290 nan 0.000 0.500 308 S N 0.057 115.762 115.700 0.008 0.000 2.536 308 S HA 0.547 5.017 4.470 0.000 0.000 0.287 308 S C 0.343 174.797 174.600 -0.243 0.000 1.101 308 S CA -0.797 57.374 58.200 -0.047 0.000 0.950 308 S CB 1.160 64.323 63.200 -0.061 0.000 1.056 308 S HN 1.098 nan 8.310 nan 0.000 0.481 309 I N 2.035 122.441 120.570 -0.272 0.000 3.736 309 I HA 0.635 4.805 4.170 0.000 0.000 0.338 309 I C 0.865 176.621 176.117 -0.602 0.000 1.558 309 I CA -0.187 60.859 61.300 -0.424 0.000 1.147 309 I CB -0.573 37.360 38.000 -0.112 0.000 1.275 309 I HN 0.864 nan 8.210 nan 0.000 0.454 310 G N 2.559 110.922 108.800 -0.727 0.000 2.564 310 G HA2 -0.351 3.609 3.960 0.000 0.000 0.273 310 G HA3 -0.351 3.609 3.960 0.000 0.000 0.273 310 G C 0.451 175.322 174.900 -0.048 0.000 1.242 310 G CA 0.401 45.287 45.100 -0.356 0.000 0.951 310 G HN 0.756 nan 8.290 nan 0.000 0.564 311 T N -1.435 113.155 114.554 0.060 0.000 3.467 311 T HA 0.603 4.953 4.350 0.000 0.000 0.232 311 T C 1.892 176.630 174.700 0.065 0.000 0.876 311 T CA 0.909 63.058 62.100 0.082 0.000 0.939 311 T CB 0.312 69.237 68.868 0.096 0.000 1.165 311 T HN 1.910 nan 8.240 nan 0.000 0.615 312 A N 1.796 124.653 122.820 0.061 0.000 1.958 312 A HA 0.012 4.332 4.320 0.000 0.000 0.221 312 A C 2.545 180.146 177.584 0.029 0.000 1.178 312 A CA 1.794 53.874 52.037 0.072 0.000 0.642 312 A CB -1.462 17.584 19.000 0.076 0.000 0.816 312 A HN 0.706 nan 8.150 nan 0.000 0.453 313 G N -1.292 107.522 108.800 0.024 0.000 2.470 313 G HA2 -0.072 3.888 3.960 0.000 0.000 0.220 313 G HA3 -0.072 3.888 3.960 0.000 0.000 0.220 313 G C 1.593 176.476 174.900 -0.029 0.000 1.121 313 G CA 1.105 46.200 45.100 -0.009 0.000 0.766 313 G HN 0.499 nan 8.290 nan 0.000 0.553 314 S N 0.477 116.163 115.700 -0.023 0.000 2.507 314 S HA -0.002 4.468 4.470 0.000 0.000 0.235 314 S C 2.404 176.928 174.600 -0.126 0.000 0.988 314 S CA 0.736 58.904 58.200 -0.052 0.000 0.944 314 S CB -0.158 63.018 63.200 -0.039 0.000 0.762 314 S HN 0.525 nan 8.310 nan 0.000 0.526 315 G N 1.189 109.886 108.800 -0.170 0.000 2.443 315 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 315 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 315 G C 1.361 176.242 174.900 -0.032 0.000 1.131 315 G CA 0.707 45.672 45.100 -0.226 0.000 0.775 315 G HN 0.447 nan 8.290 nan 0.000 0.547 316 V N 1.551 121.434 119.914 -0.051 0.000 2.343 316 V HA -0.199 3.922 4.120 0.000 0.000 0.247 316 V C 3.093 179.187 176.094 -0.001 0.000 1.051 316 V CA 2.208 64.486 62.300 -0.035 0.000 1.036 316 V CB -0.634 31.136 31.823 -0.087 0.000 0.654 316 V HN 0.402 nan 8.190 nan 0.000 0.451 317 S N -1.176 114.521 115.700 -0.005 0.000 2.383 317 S HA -0.290 4.181 4.470 0.000 0.000 0.229 317 S C 1.517 176.135 174.600 0.030 0.000 1.030 317 S CA 1.917 60.118 58.200 0.003 0.000 1.002 317 S CB -0.574 62.626 63.200 -0.000 0.000 0.829 317 S HN 0.806 nan 8.310 nan 0.000 0.467 318 W N 2.437 123.642 121.300 -0.157 0.000 2.409 318 W HA 0.037 4.697 4.660 0.000 0.000 0.299 318 W C 1.581 178.076 176.519 -0.039 0.000 1.203 318 W CA 0.696 57.956 57.345 -0.142 0.000 1.298 318 W CB -0.316 28.945 29.460 -0.332 0.000 1.127 318 W HN 0.160 nan 8.180 nan 0.000 0.528 319 L N 0.355 121.704 121.223 0.210 0.000 2.043 319 L HA -0.288 4.053 4.340 0.000 0.000 0.212 319 L C 2.491 179.298 176.870 -0.105 0.000 1.075 319 L CA 1.349 56.214 54.840 0.043 0.000 0.752 319 L CB -1.127 41.011 42.059 0.131 0.000 0.891 319 L HN 0.108 nan 8.230 nan 0.000 0.432 320 L N -0.185 120.993 121.223 -0.075 0.000 2.027 320 L HA -0.214 4.126 4.340 0.000 0.000 0.206 320 L C 2.768 179.561 176.870 -0.128 0.000 1.074 320 L CA 1.307 56.098 54.840 -0.083 0.000 0.745 320 L CB -0.415 41.614 42.059 -0.051 0.000 0.898 320 L HN 0.251 nan 8.230 nan 0.000 0.433 321 K N 0.692 120.990 120.400 -0.170 0.000 2.103 321 K HA -0.205 4.115 4.320 0.000 0.000 0.207 321 K C 1.246 177.690 176.600 -0.260 0.000 1.048 321 K CA 2.057 58.224 56.287 -0.200 0.000 0.930 321 K CB -0.079 32.292 32.500 -0.214 0.000 0.716 321 K HN 0.397 nan 8.250 nan 0.000 0.444 322 N N 0.025 118.488 118.700 -0.396 0.000 2.322 322 N HA 0.042 4.782 4.740 0.000 0.000 0.194 322 N C -0.638 174.743 175.510 -0.214 0.000 1.126 322 N CA -0.069 52.755 53.050 -0.377 0.000 0.845 322 N CB 0.645 38.735 38.487 -0.663 0.000 0.976 322 N HN 0.071 nan 8.380 nan 0.000 0.475 323 K N -0.648 119.658 120.400 -0.158 0.000 3.467 323 K HA -0.175 4.145 4.320 0.000 0.000 0.309 323 K C 0.531 177.094 176.600 -0.061 0.000 1.350 323 K CA 0.430 56.663 56.287 -0.089 0.000 0.934 323 K CB -1.905 30.553 32.500 -0.070 0.000 1.312 323 K HN 0.303 nan 8.250 nan 0.000 0.461 324 L N 0.616 121.798 121.223 -0.070 0.000 2.465 324 L HA 0.085 4.425 4.340 0.000 0.000 0.224 324 L C 1.326 178.198 176.870 0.003 0.000 1.145 324 L CA 0.902 55.736 54.840 -0.010 0.000 0.834 324 L CB -0.129 41.951 42.059 0.035 0.000 0.944 324 L HN 0.292 nan 8.230 nan 0.000 0.451 325 I N -6.767 113.793 120.570 -0.017 0.000 3.006 325 I HA 0.363 4.533 4.170 0.000 0.000 0.306 325 I C -0.635 175.465 176.117 -0.027 0.000 1.250 325 I CA -0.770 60.520 61.300 -0.018 0.000 0.996 325 I CB 1.840 39.830 38.000 -0.017 0.000 1.261 325 I HN -0.325 nan 8.210 nan 0.000 0.442 326 D N 0.799 121.185 120.400 -0.024 0.000 2.355 326 D HA 0.144 4.784 4.640 0.000 0.000 0.206 326 D C -0.596 175.690 176.300 -0.024 0.000 1.010 326 D CA 1.119 55.105 54.000 -0.024 0.000 0.875 326 D CB 0.503 41.292 40.800 -0.019 0.000 0.966 326 D HN 0.716 nan 8.370 nan 0.000 0.512 327 D N -2.232 118.153 120.400 -0.023 0.000 2.837 327 D HA 0.200 4.841 4.640 0.000 0.000 0.220 327 D C -2.171 174.112 176.300 -0.028 0.000 1.236 327 D CA -1.700 52.286 54.000 -0.023 0.000 0.838 327 D CB 2.008 42.797 40.800 -0.018 0.000 1.647 327 D HN -0.350 nan 8.370 nan 0.000 0.486 328 P HA -0.174 nan 4.420 nan 0.000 0.218 328 P C 1.167 178.440 177.300 -0.045 0.000 1.146 328 P CA 1.316 64.390 63.100 -0.043 0.000 0.820 328 P CB 0.093 31.769 31.700 -0.040 0.000 0.778 329 S N -0.649 115.032 115.700 -0.031 0.000 2.402 329 S HA -0.176 4.294 4.470 0.000 0.000 0.229 329 S C 2.010 176.593 174.600 -0.028 0.000 1.021 329 S CA 0.930 59.114 58.200 -0.026 0.000 0.974 329 S CB -1.041 62.150 63.200 -0.016 0.000 0.800 329 S HN 0.172 nan 8.310 nan 0.000 0.484 330 E N 1.018 121.201 120.200 -0.028 0.000 2.331 330 E HA -0.101 4.250 4.350 0.000 0.000 0.199 330 E C 1.965 178.544 176.600 -0.036 0.000 1.008 330 E CA 0.824 57.208 56.400 -0.027 0.000 0.843 330 E CB -0.365 29.321 29.700 -0.024 0.000 0.761 330 E HN 0.774 nan 8.360 nan 0.000 0.507 331 A N 0.109 122.899 122.820 -0.051 0.000 1.929 331 A HA -0.103 4.217 4.320 0.000 0.000 0.216 331 A C 2.295 179.840 177.584 -0.064 0.000 1.176 331 A CA 1.311 53.305 52.037 -0.072 0.000 0.628 331 A CB -0.246 18.685 19.000 -0.114 0.000 0.816 331 A HN 0.217 nan 8.150 nan 0.000 0.444 332 S N 0.648 116.319 115.700 -0.049 0.000 2.359 332 S HA -0.168 4.302 4.470 0.000 0.000 0.224 332 S C 1.604 176.196 174.600 -0.013 0.000 1.035 332 S CA 1.480 59.666 58.200 -0.023 0.000 1.018 332 S CB -0.462 62.730 63.200 -0.012 0.000 0.876 332 S HN 0.602 nan 8.310 nan 0.000 0.448 333 D N 1.468 121.858 120.400 -0.016 0.000 2.104 333 D HA -0.057 4.583 4.640 0.000 0.000 0.194 333 D C 1.883 178.172 176.300 -0.018 0.000 0.994 333 D CA 0.906 54.899 54.000 -0.013 0.000 0.830 333 D CB -0.454 40.338 40.800 -0.014 0.000 0.959 333 D HN 0.336 nan 8.370 nan 0.000 0.452 334 I N 0.384 120.937 120.570 -0.029 0.000 2.208 334 I HA -0.242 3.928 4.170 0.000 0.000 0.245 334 I C 2.455 178.549 176.117 -0.038 0.000 1.097 334 I CA 0.911 62.187 61.300 -0.040 0.000 1.363 334 I CB -0.130 37.843 38.000 -0.044 0.000 1.051 334 I HN -0.014 nan 8.210 nan 0.000 0.413 335 M N -0.473 119.109 119.600 -0.030 0.000 2.492 335 M HA -0.142 4.339 4.480 0.000 0.000 0.262 335 M C 1.990 178.291 176.300 0.000 0.000 1.090 335 M CA 1.039 56.327 55.300 -0.020 0.000 1.110 335 M CB -0.127 32.466 32.600 -0.012 0.000 1.407 335 M HN 0.117 nan 8.290 nan 0.000 0.470 336 E N 1.231 121.434 120.200 0.005 0.000 2.016 336 E HA -0.124 4.226 4.350 0.000 0.000 0.190 336 E C 1.705 178.311 176.600 0.008 0.000 0.985 336 E CA 1.630 58.039 56.400 0.014 0.000 0.802 336 E CB 0.110 29.819 29.700 0.015 0.000 0.762 336 E HN 0.324 nan 8.360 nan 0.000 0.448 337 K N -0.591 119.806 120.400 -0.004 0.000 2.002 337 K HA -0.042 4.278 4.320 0.000 0.000 0.209 337 K C 0.766 177.360 176.600 -0.010 0.000 1.048 337 K CA 0.984 57.266 56.287 -0.007 0.000 0.930 337 K CB -0.580 31.909 32.500 -0.018 0.000 0.714 337 K HN 0.130 nan 8.250 nan 0.000 0.438 338 C N 3.227 122.509 119.300 -0.030 0.000 2.492 338 C HA 0.073 4.533 4.460 0.000 0.000 0.362 338 C C 1.566 176.557 174.990 0.002 0.000 1.207 338 C CA -0.581 58.416 59.018 -0.036 0.000 1.626 338 C CB -0.843 26.842 27.740 -0.092 0.000 2.239 338 C HN 0.376 nan 8.230 nan 0.000 0.547 339 E N 3.324 123.542 120.200 0.030 0.000 2.107 339 E HA -0.072 4.278 4.350 0.000 0.000 0.191 339 E C 0.568 177.206 176.600 0.063 0.000 0.982 339 E CA 1.040 57.469 56.400 0.049 0.000 0.809 339 E CB 0.094 29.828 29.700 0.058 0.000 0.756 339 E HN 0.943 nan 8.360 nan 0.000 0.459 340 N N -1.070 117.677 118.700 0.079 0.000 3.278 340 N HA 0.125 4.866 4.740 0.000 0.000 0.307 340 N C 0.068 175.668 175.510 0.149 0.000 1.551 340 N CA -0.272 52.838 53.050 0.101 0.000 0.794 340 N CB 0.779 39.335 38.487 0.115 0.000 1.770 340 N HN -0.178 nan 8.380 nan 0.000 0.612 341 T N -4.846 109.813 114.554 0.174 0.000 3.129 341 T HA 0.123 4.473 4.350 0.000 0.000 0.267 341 T C 0.310 175.109 174.700 0.167 0.000 1.018 341 T CA 0.438 62.691 62.100 0.254 0.000 0.903 341 T CB -1.338 67.645 68.868 0.192 0.000 1.067 341 T HN 1.359 nan 8.240 nan 0.000 0.549 342 T N -0.567 114.058 114.554 0.119 0.000 3.720 342 T HA -0.130 4.220 4.350 0.000 0.000 0.381 342 T C 1.612 176.320 174.700 0.014 0.000 0.763 342 T CA 1.120 63.239 62.100 0.032 0.000 1.957 342 T CB -2.501 66.338 68.868 -0.049 0.000 1.767 342 T HN 2.091 nan 8.240 nan 0.000 0.743 343 G N -1.533 107.303 108.800 0.059 0.000 2.199 343 G HA2 -0.192 3.768 3.960 0.000 0.000 0.254 343 G HA3 -0.192 3.768 3.960 0.000 0.000 0.254 343 G C 0.223 175.167 174.900 0.073 0.000 0.982 343 G CA -0.065 45.070 45.100 0.058 0.000 0.632 343 G HN 1.702 nan 8.290 nan 0.000 0.529 344 V N 2.005 121.969 119.914 0.082 0.000 2.521 344 V HA 0.454 4.574 4.120 0.000 0.000 0.286 344 V C 0.818 177.023 176.094 0.185 0.000 1.034 344 V CA 0.431 62.798 62.300 0.111 0.000 1.045 344 V CB 1.116 33.001 31.823 0.103 0.000 0.974 344 V HN 0.330 nan 8.190 nan 0.000 0.480 345 I N 5.425 126.125 120.570 0.217 0.000 2.465 345 I HA 0.444 4.614 4.170 0.000 0.000 0.291 345 I C -0.810 175.525 176.117 0.364 0.000 1.014 345 I CA -0.338 61.152 61.300 0.317 0.000 1.093 345 I CB 2.035 40.199 38.000 0.272 0.000 1.267 345 I HN 0.478 nan 8.210 nan 0.000 0.431 346 F N 6.272 126.388 119.950 0.277 0.000 2.427 346 F HA 0.464 4.991 4.527 0.000 0.000 0.348 346 F C -0.365 175.617 175.800 0.303 0.000 1.125 346 F CA -0.860 57.252 58.000 0.187 0.000 0.989 346 F CB 1.405 40.492 39.000 0.144 0.000 1.165 346 F HN 0.059 nan 8.300 nan 0.000 0.442 347 V N 7.840 128.058 119.914 0.505 0.000 2.322 347 V HA 0.201 4.321 4.120 0.000 0.000 0.258 347 V C -2.055 174.199 176.094 0.268 0.000 1.074 347 V CA -1.385 61.133 62.300 0.363 0.000 0.909 347 V CB 0.498 32.332 31.823 0.018 0.000 1.090 347 V HN 0.527 nan 8.190 nan 0.000 0.486 348 P HA 0.234 nan 4.420 nan 0.000 0.220 348 P C 0.385 177.533 177.300 -0.253 0.000 1.778 348 P CA -0.115 62.862 63.100 -0.206 0.000 0.912 348 P CB 0.275 31.887 31.700 -0.148 0.000 1.861 349 A N 0.045 122.761 122.820 -0.172 0.000 3.029 349 A HA 0.148 4.468 4.320 0.000 0.000 0.251 349 A C 0.864 178.396 177.584 -0.087 0.000 1.749 349 A CA -0.319 51.688 52.037 -0.049 0.000 1.386 349 A CB -1.722 17.273 19.000 -0.008 0.000 1.043 349 A HN 0.162 nan 8.150 nan 0.000 0.638 350 F N 0.269 120.233 119.950 0.023 0.000 2.202 350 F HA -0.157 4.371 4.527 0.000 0.000 0.301 350 F C 1.850 177.672 175.800 0.038 0.000 1.082 350 F CA 1.793 59.785 58.000 -0.015 0.000 1.313 350 F CB -0.015 38.939 39.000 -0.076 0.000 1.024 350 F HN 0.358 nan 8.300 nan 0.000 0.495 351 S N -0.420 115.434 115.700 0.257 0.000 2.651 351 S HA 0.541 5.011 4.470 0.000 0.000 0.246 351 S C 0.552 175.165 174.600 0.022 0.000 1.039 351 S CA 0.041 58.343 58.200 0.171 0.000 1.013 351 S CB -0.008 63.352 63.200 0.267 0.000 0.861 351 S HN 0.622 nan 8.310 nan 0.000 0.485 352 G N 1.492 110.298 108.800 0.010 0.000 2.710 352 G HA2 -0.144 3.816 3.960 0.000 0.000 0.668 352 G HA3 -0.144 3.816 3.960 0.000 0.000 0.668 352 G C -1.059 173.796 174.900 -0.075 0.000 1.320 352 G CA -1.098 43.962 45.100 -0.067 0.000 0.860 352 G HN 0.337 nan 8.290 nan 0.000 0.538 353 L N 0.888 122.062 121.223 -0.082 0.000 2.282 353 L HA 0.539 4.879 4.340 0.000 0.000 0.288 353 L C 0.771 177.539 176.870 -0.169 0.000 1.033 353 L CA -0.900 53.929 54.840 -0.018 0.000 0.807 353 L CB 1.060 43.124 42.059 0.008 0.000 1.209 353 L HN 0.654 nan 8.230 nan 0.000 0.423 354 Y N 1.741 121.924 120.300 -0.196 0.000 2.786 354 Y HA 0.387 4.937 4.550 0.000 0.000 0.466 354 Y C 1.165 176.400 175.900 -1.108 0.000 1.433 354 Y CA -0.414 57.314 58.100 -0.619 0.000 1.983 354 Y CB 0.112 38.326 38.460 -0.410 0.000 1.771 354 Y HN 0.567 nan 8.280 nan 0.000 0.667 355 A N 1.555 123.612 122.820 -1.271 0.000 2.462 355 A HA 0.151 4.471 4.320 0.000 0.000 0.243 355 A C -1.803 175.566 177.584 -0.358 0.000 1.076 355 A CA -0.990 50.446 52.037 -1.002 0.000 0.773 355 A CB -0.509 18.242 19.000 -0.415 0.000 1.010 355 A HN 0.521 nan 8.150 nan 0.000 0.493 356 P HA -0.001 nan 4.420 nan 0.000 0.245 356 P C 1.004 178.259 177.300 -0.074 0.000 1.203 356 P CA 0.403 63.443 63.100 -0.101 0.000 0.792 356 P CB 0.277 31.992 31.700 0.024 0.000 0.997 357 R N -0.949 119.475 120.500 -0.127 0.000 2.073 357 R HA -0.072 4.269 4.340 0.000 0.000 0.229 357 R C 0.470 176.838 176.300 0.114 0.000 1.120 357 R CA 0.455 56.554 56.100 -0.002 0.000 0.967 357 R CB -1.222 29.069 30.300 -0.015 0.000 0.862 357 R HN 0.198 nan 8.270 nan 0.000 0.436 358 W N 1.722 123.067 121.300 0.074 0.000 5.566 358 W HA -0.210 4.450 4.660 0.000 0.000 0.432 358 W C -0.366 176.158 176.519 0.009 0.000 1.749 358 W CA 0.013 57.386 57.345 0.047 0.000 0.922 358 W CB -0.940 28.564 29.460 0.074 0.000 2.934 358 W HN 0.008 nan 8.180 nan 0.000 1.206 359 R N 1.223 121.802 120.500 0.131 0.000 2.415 359 R HA 0.220 4.560 4.340 0.000 0.000 0.292 359 R C 1.067 177.379 176.300 0.019 0.000 1.295 359 R CA 0.322 56.464 56.100 0.071 0.000 1.137 359 R CB 0.923 31.242 30.300 0.032 0.000 1.135 359 R HN 0.259 nan 8.270 nan 0.000 0.560 360 S N 0.129 115.850 115.700 0.035 0.000 2.474 360 S HA -0.134 4.336 4.470 0.000 0.000 0.235 360 S C 1.042 175.641 174.600 -0.002 0.000 0.997 360 S CA 1.065 59.263 58.200 -0.003 0.000 0.949 360 S CB 0.024 63.237 63.200 0.021 0.000 0.766 360 S HN 0.541 nan 8.310 nan 0.000 0.517 361 D N 1.854 122.258 120.400 0.007 0.000 2.349 361 D HA 0.218 4.858 4.640 0.000 0.000 0.215 361 D C 0.719 177.015 176.300 -0.006 0.000 1.016 361 D CA 0.318 54.321 54.000 0.004 0.000 0.870 361 D CB -0.321 40.484 40.800 0.008 0.000 0.917 361 D HN 0.502 nan 8.370 nan 0.000 0.524 362 A N 0.887 123.698 122.820 -0.014 0.000 2.425 362 A HA 0.435 4.755 4.320 0.000 0.000 0.249 362 A C 0.441 178.007 177.584 -0.031 0.000 1.084 362 A CA -0.333 51.689 52.037 -0.026 0.000 0.781 362 A CB 0.646 19.629 19.000 -0.030 0.000 1.019 362 A HN 0.015 nan 8.150 nan 0.000 0.490 363 R N 0.605 121.073 120.500 -0.052 0.000 2.919 363 R HA 0.668 5.008 4.340 0.000 0.000 0.260 363 R C -0.190 176.014 176.300 -0.160 0.000 1.067 363 R CA -0.533 55.520 56.100 -0.079 0.000 1.003 363 R CB 1.577 31.843 30.300 -0.057 0.000 1.192 363 R HN 0.819 nan 8.270 nan 0.000 0.488 364 A N 1.072 123.730 122.820 -0.270 0.000 2.454 364 A HA 0.420 4.741 4.320 0.000 0.000 0.260 364 A C -0.474 176.908 177.584 -0.337 0.000 1.106 364 A CA 0.181 51.955 52.037 -0.439 0.000 0.780 364 A CB 0.090 18.463 19.000 -1.046 0.000 1.044 364 A HN 0.560 nan 8.150 nan 0.000 0.498 365 S N 1.698 117.196 115.700 -0.338 0.000 2.547 365 S HA 0.655 5.125 4.470 0.000 0.000 0.281 365 S C -0.666 173.484 174.600 -0.750 0.000 1.118 365 S CA -0.376 57.506 58.200 -0.531 0.000 0.947 365 S CB 1.217 64.144 63.200 -0.455 0.000 1.053 365 S HN 0.587 nan 8.310 nan 0.000 0.482 366 I N 2.536 122.558 120.570 -0.913 0.000 2.509 366 I HA 0.564 4.734 4.170 0.000 0.000 0.293 366 I C -1.481 174.231 176.117 -0.675 0.000 1.020 366 I CA -0.809 60.027 61.300 -0.774 0.000 1.088 366 I CB 1.421 38.967 38.000 -0.756 0.000 1.267 366 I HN 0.561 nan 8.210 nan 0.000 0.430 367 Y N 1.832 122.042 120.300 -0.151 0.000 2.545 367 Y HA 0.624 5.174 4.550 0.000 0.000 0.348 367 Y C 0.906 176.764 175.900 -0.070 0.000 1.002 367 Y CA -0.662 57.377 58.100 -0.103 0.000 1.039 367 Y CB 2.230 40.637 38.460 -0.088 0.000 1.271 367 Y HN 0.795 nan 8.280 nan 0.000 0.467 368 G N 0.988 109.846 108.800 0.097 0.000 2.141 368 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 368 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 368 G C -0.242 174.650 174.900 -0.012 0.000 0.984 368 G CA -0.358 44.766 45.100 0.040 0.000 0.660 368 G HN 0.442 nan 8.290 nan 0.000 0.525 369 M N 1.330 120.905 119.600 -0.041 0.000 2.250 369 M HA 0.552 5.032 4.480 0.000 0.000 0.344 369 M C 1.002 177.234 176.300 -0.114 0.000 1.150 369 M CA 0.606 55.861 55.300 -0.074 0.000 1.147 369 M CB 1.204 33.758 32.600 -0.076 0.000 1.498 369 M HN 0.475 nan 8.290 nan 0.000 0.461 370 T N -2.030 112.453 114.554 -0.117 0.000 2.742 370 T HA 0.487 4.837 4.350 0.000 0.000 0.282 370 T C 0.381 175.014 174.700 -0.112 0.000 1.025 370 T CA -0.771 61.239 62.100 -0.150 0.000 1.020 370 T CB 0.689 69.517 68.868 -0.068 0.000 1.317 370 T HN 0.402 nan 8.240 nan 0.000 0.538 371 F N 0.922 120.866 119.950 -0.010 0.000 2.365 371 F HA 0.133 4.660 4.527 0.000 0.000 0.300 371 F C 2.558 178.361 175.800 0.004 0.000 1.090 371 F CA 0.725 58.725 58.000 -0.000 0.000 1.408 371 F CB -0.616 38.385 39.000 0.003 0.000 1.060 371 F HN 0.638 nan 8.300 nan 0.000 0.534 372 N N -0.204 118.591 118.700 0.159 0.000 2.396 372 N HA -0.094 4.646 4.740 0.000 0.000 0.180 372 N C 0.150 175.687 175.510 0.045 0.000 1.028 372 N CA 0.464 53.567 53.050 0.089 0.000 0.893 372 N CB 0.054 38.567 38.487 0.044 0.000 0.967 372 N HN 0.096 nan 8.380 nan 0.000 0.440 373 T N 1.692 116.240 114.554 -0.011 0.000 2.905 373 T HA 0.015 4.366 4.350 0.000 0.000 0.299 373 T C -0.015 174.800 174.700 0.193 0.000 1.024 373 T CA 0.703 62.798 62.100 -0.008 0.000 1.151 373 T CB 0.885 69.735 68.868 -0.030 0.000 0.987 373 T HN 0.151 nan 8.240 nan 0.000 0.535 374 E N 1.540 122.006 120.200 0.443 0.000 2.359 374 E HA 0.327 4.677 4.350 0.000 0.000 0.266 374 E C 1.014 177.732 176.600 0.198 0.000 0.920 374 E CA -1.050 55.519 56.400 0.281 0.000 0.788 374 E CB 1.756 31.598 29.700 0.236 0.000 1.279 374 E HN 0.455 nan 8.360 nan 0.000 0.438 375 R N 0.249 120.814 120.500 0.109 0.000 2.134 375 R HA -0.201 4.139 4.340 0.000 0.000 0.248 375 R C 2.214 178.554 176.300 0.066 0.000 1.143 375 R CA 1.879 58.031 56.100 0.087 0.000 0.957 375 R CB -0.396 29.933 30.300 0.048 0.000 0.867 375 R HN 0.360 nan 8.270 nan 0.000 0.441 376 S N -0.267 115.422 115.700 -0.019 0.000 2.381 376 S HA -0.206 4.264 4.470 0.000 0.000 0.230 376 S C 1.719 176.259 174.600 -0.099 0.000 1.052 376 S CA 1.438 59.568 58.200 -0.117 0.000 1.068 376 S CB -0.369 62.657 63.200 -0.289 0.000 0.918 376 S HN 0.447 nan 8.310 nan 0.000 0.448 377 H N -0.224 118.890 119.070 0.074 0.000 2.395 377 H HA 0.132 4.689 4.556 0.000 0.000 0.299 377 H C 2.171 177.575 175.328 0.127 0.000 1.070 377 H CA 1.092 57.191 56.048 0.084 0.000 1.356 377 H CB -0.252 29.558 29.762 0.079 0.000 1.401 377 H HN 0.392 nan 8.280 nan 0.000 0.524 378 I N 0.110 120.847 120.570 0.278 0.000 2.333 378 I HA -0.178 3.992 4.170 0.000 0.000 0.246 378 I C 2.489 178.813 176.117 0.345 0.000 1.106 378 I CA 0.433 61.935 61.300 0.337 0.000 1.411 378 I CB -0.054 38.137 38.000 0.318 0.000 1.082 378 I HN -0.039 nan 8.210 nan 0.000 0.420 379 V N 0.994 121.031 119.914 0.206 0.000 2.261 379 V HA -0.302 3.818 4.120 0.000 0.000 0.246 379 V C 2.646 178.766 176.094 0.044 0.000 1.047 379 V CA 2.120 64.485 62.300 0.109 0.000 1.015 379 V CB -0.751 31.101 31.823 0.049 0.000 0.642 379 V HN 0.415 nan 8.190 nan 0.000 0.446 380 R N 0.283 120.805 120.500 0.036 0.000 2.083 380 R HA -0.192 4.149 4.340 0.000 0.000 0.237 380 R C 2.300 178.600 176.300 0.001 0.000 1.137 380 R CA 1.828 57.919 56.100 -0.014 0.000 0.951 380 R CB -0.544 29.742 30.300 -0.024 0.000 0.851 380 R HN 0.472 nan 8.270 nan 0.000 0.434 381 A N 1.384 124.280 122.820 0.127 0.000 1.883 381 A HA -0.211 4.110 4.320 0.000 0.000 0.217 381 A C 2.181 179.879 177.584 0.189 0.000 1.186 381 A CA 1.637 53.807 52.037 0.222 0.000 0.624 381 A CB -0.773 18.452 19.000 0.375 0.000 0.822 381 A HN 0.490 nan 8.150 nan 0.000 0.444 382 L N -0.489 120.769 121.223 0.058 0.000 1.989 382 L HA -0.193 4.147 4.340 0.000 0.000 0.211 382 L C 2.454 179.241 176.870 -0.140 0.000 1.071 382 L CA 1.830 56.481 54.840 -0.314 0.000 0.749 382 L CB -0.263 41.475 42.059 -0.535 0.000 0.890 382 L HN 0.442 nan 8.230 nan 0.000 0.431 383 L N -0.507 120.647 121.223 -0.113 0.000 2.046 383 L HA -0.231 4.109 4.340 0.000 0.000 0.208 383 L C 2.597 179.499 176.870 0.053 0.000 1.077 383 L CA 1.611 56.390 54.840 -0.101 0.000 0.747 383 L CB -0.648 41.303 42.059 -0.179 0.000 0.896 383 L HN 0.360 nan 8.230 nan 0.000 0.432 384 E N -0.072 120.062 120.200 -0.110 0.000 2.077 384 E HA -0.186 4.164 4.350 0.000 0.000 0.193 384 E C 2.211 178.806 176.600 -0.009 0.000 0.989 384 E CA 1.067 57.309 56.400 -0.264 0.000 0.800 384 E CB -0.344 29.098 29.700 -0.431 0.000 0.746 384 E HN 0.581 nan 8.360 nan 0.000 0.452 385 G N 1.400 110.277 108.800 0.127 0.000 2.450 385 G HA2 -0.240 3.721 3.960 0.000 0.000 0.220 385 G HA3 -0.240 3.721 3.960 0.000 0.000 0.220 385 G C 1.577 176.475 174.900 -0.004 0.000 1.130 385 G CA 0.546 45.711 45.100 0.108 0.000 0.760 385 G HN 0.141 nan 8.290 nan 0.000 0.557 386 I N 1.075 121.683 120.570 0.063 0.000 2.315 386 I HA -0.130 4.040 4.170 0.000 0.000 0.248 386 I C 3.226 179.385 176.117 0.070 0.000 1.117 386 I CA 0.907 62.275 61.300 0.112 0.000 1.404 386 I CB -0.185 37.929 38.000 0.189 0.000 1.071 386 I HN 0.244 nan 8.210 nan 0.000 0.419 387 A N 0.898 123.725 122.820 0.010 0.000 1.872 387 A HA -0.148 4.172 4.320 0.000 0.000 0.214 387 A C 2.053 179.460 177.584 -0.296 0.000 1.187 387 A CA 1.224 53.176 52.037 -0.141 0.000 0.614 387 A CB -0.887 18.032 19.000 -0.134 0.000 0.826 387 A HN 0.265 nan 8.150 nan 0.000 0.442 388 F N 0.624 120.346 119.950 -0.379 0.000 2.091 388 F HA -0.261 4.266 4.527 0.000 0.000 0.299 388 F C 2.748 178.249 175.800 -0.499 0.000 1.103 388 F CA 1.884 59.426 58.000 -0.763 0.000 1.228 388 F CB -0.915 36.908 39.000 -1.961 0.000 0.984 388 F HN 0.314 nan 8.300 nan 0.000 0.477 389 Q N -0.369 119.358 119.800 -0.121 0.000 2.061 389 Q HA -0.243 4.098 4.340 0.000 0.000 0.204 389 Q C 2.310 178.333 176.000 0.038 0.000 0.984 389 Q CA 1.781 57.647 55.803 0.106 0.000 0.846 389 Q CB -0.705 28.131 28.738 0.163 0.000 0.902 389 Q HN 0.355 nan 8.270 nan 0.000 0.421 390 L N 1.370 122.583 121.223 -0.017 0.000 2.042 390 L HA -0.222 4.119 4.340 0.000 0.000 0.210 390 L C 2.048 178.887 176.870 -0.053 0.000 1.076 390 L CA 1.765 56.578 54.840 -0.045 0.000 0.749 390 L CB -0.487 41.538 42.059 -0.057 0.000 0.893 390 L HN 0.225 nan 8.230 nan 0.000 0.432 391 N N -0.266 118.392 118.700 -0.069 0.000 2.166 391 N HA -0.223 4.517 4.740 0.000 0.000 0.186 391 N C 1.721 177.234 175.510 0.004 0.000 1.019 391 N CA 1.707 54.724 53.050 -0.055 0.000 0.856 391 N CB -0.070 38.373 38.487 -0.072 0.000 0.993 391 N HN 0.466 nan 8.380 nan 0.000 0.426 392 E N -0.257 119.973 120.200 0.050 0.000 2.110 392 E HA -0.147 4.203 4.350 0.000 0.000 0.193 392 E C 1.996 178.617 176.600 0.036 0.000 0.988 392 E CA 0.945 57.392 56.400 0.078 0.000 0.804 392 E CB -0.089 29.695 29.700 0.141 0.000 0.745 392 E HN 0.509 nan 8.360 nan 0.000 0.458 393 I N 0.569 121.146 120.570 0.011 0.000 2.202 393 I HA -0.233 3.937 4.170 0.000 0.000 0.242 393 I C 2.387 178.498 176.117 -0.009 0.000 1.091 393 I CA 0.708 62.005 61.300 -0.005 0.000 1.368 393 I CB -0.125 37.861 38.000 -0.023 0.000 1.058 393 I HN -0.039 nan 8.210 nan 0.000 0.410 394 V N 0.849 120.748 119.914 -0.024 0.000 2.343 394 V HA -0.335 3.785 4.120 0.000 0.000 0.247 394 V C 2.130 178.213 176.094 -0.019 0.000 1.051 394 V CA 2.401 64.682 62.300 -0.032 0.000 1.036 394 V CB -0.678 31.114 31.823 -0.052 0.000 0.654 394 V HN 0.501 nan 8.190 nan 0.000 0.451 395 D N -0.817 119.580 120.400 -0.006 0.000 2.219 395 D HA -0.145 4.495 4.640 0.000 0.000 0.205 395 D C 2.295 178.603 176.300 0.014 0.000 0.970 395 D CA 1.275 55.278 54.000 0.005 0.000 0.851 395 D CB -0.009 40.803 40.800 0.019 0.000 0.943 395 D HN 0.344 nan 8.370 nan 0.000 0.488 396 S N -1.116 114.595 115.700 0.019 0.000 2.362 396 S HA -0.011 4.459 4.470 0.000 0.000 0.221 396 S C 1.996 176.608 174.600 0.021 0.000 1.032 396 S CA 0.626 58.843 58.200 0.029 0.000 0.973 396 S CB -0.315 62.908 63.200 0.039 0.000 0.849 396 S HN 0.314 nan 8.310 nan 0.000 0.465 397 L N 1.338 122.567 121.223 0.010 0.000 2.027 397 L HA -0.069 4.271 4.340 0.000 0.000 0.206 397 L C 3.054 179.919 176.870 -0.009 0.000 1.074 397 L CA 1.752 56.594 54.840 0.003 0.000 0.745 397 L CB -1.435 40.621 42.059 -0.005 0.000 0.898 397 L HN 0.522 nan 8.230 nan 0.000 0.433 398 T N -3.613 110.930 114.554 -0.018 0.000 2.759 398 T HA -0.256 4.094 4.350 0.000 0.000 0.269 398 T C 2.088 176.779 174.700 -0.016 0.000 1.042 398 T CA 1.698 63.782 62.100 -0.027 0.000 1.140 398 T CB -0.531 68.316 68.868 -0.035 0.000 0.864 398 T HN 0.267 nan 8.240 nan 0.000 0.455 399 S N 1.391 117.090 115.700 -0.002 0.000 2.356 399 S HA -0.171 4.299 4.470 0.000 0.000 0.223 399 S C 1.822 176.427 174.600 0.008 0.000 1.032 399 S CA 1.599 59.803 58.200 0.006 0.000 1.005 399 S CB -0.883 62.327 63.200 0.016 0.000 0.867 399 S HN 0.564 nan 8.310 nan 0.000 0.449 400 D N 0.831 121.238 120.400 0.012 0.000 2.178 400 D HA -0.011 4.629 4.640 0.000 0.000 0.202 400 D C 1.796 178.096 176.300 0.000 0.000 0.974 400 D CA 1.009 55.018 54.000 0.015 0.000 0.841 400 D CB -0.266 40.548 40.800 0.024 0.000 0.953 400 D HN 0.498 nan 8.370 nan 0.000 0.478 401 M N -0.903 118.689 119.600 -0.012 0.000 2.506 401 M HA 0.100 4.580 4.480 0.000 0.000 0.260 401 M C 1.258 177.544 176.300 -0.022 0.000 1.104 401 M CA 0.798 56.083 55.300 -0.025 0.000 1.112 401 M CB 0.453 33.030 32.600 -0.038 0.000 1.401 401 M HN 0.090 nan 8.290 nan 0.000 0.473 402 G N 2.291 111.082 108.800 -0.015 0.000 2.136 402 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 402 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 402 G C 0.156 175.045 174.900 -0.018 0.000 0.989 402 G CA 0.430 45.523 45.100 -0.012 0.000 0.682 402 G HN 0.607 nan 8.290 nan 0.000 0.522 403 I N -3.991 116.561 120.570 -0.030 0.000 2.947 403 I HA 0.881 5.052 4.170 0.000 0.000 0.314 403 I C 0.848 176.944 176.117 -0.035 0.000 1.028 403 I CA -1.099 60.176 61.300 -0.042 0.000 1.077 403 I CB 1.494 39.447 38.000 -0.079 0.000 1.274 403 I HN -0.089 nan 8.210 nan 0.000 0.485 404 E N 1.162 121.340 120.200 -0.036 0.000 2.447 404 E HA 0.347 4.698 4.350 0.000 0.000 0.204 404 E C -0.227 176.354 176.600 -0.031 0.000 0.977 404 E CA 0.082 56.468 56.400 -0.024 0.000 0.950 404 E CB 0.883 30.576 29.700 -0.011 0.000 0.975 404 E HN 0.645 nan 8.360 nan 0.000 0.496 405 M N 0.411 119.981 119.600 -0.050 0.000 2.490 405 M HA 0.218 4.698 4.480 0.000 0.000 0.286 405 M C -1.971 174.273 176.300 -0.093 0.000 1.185 405 M CA -0.839 54.431 55.300 -0.050 0.000 0.912 405 M CB 1.157 33.746 32.600 -0.018 0.000 1.744 405 M HN -0.167 nan 8.290 nan 0.000 0.494 406 L N 4.104 125.281 121.223 -0.077 0.000 2.380 406 L HA 0.232 4.572 4.340 0.000 0.000 0.273 406 L C 1.302 178.157 176.870 -0.024 0.000 1.138 406 L CA 0.536 55.322 54.840 -0.090 0.000 0.832 406 L CB 0.350 42.374 42.059 -0.058 0.000 1.124 406 L HN 0.745 nan 8.230 nan 0.000 0.454 407 H N 2.320 121.383 119.070 -0.010 0.000 2.293 407 H HA 0.074 4.630 4.556 0.000 0.000 0.300 407 H C 0.248 175.569 175.328 -0.011 0.000 1.082 407 H CA 1.264 57.310 56.048 -0.004 0.000 1.308 407 H CB 0.340 30.104 29.762 0.003 0.000 1.375 407 H HN 0.308 nan 8.280 nan 0.000 0.495 408 V N -0.287 119.692 119.914 0.108 0.000 3.216 408 V HA 0.362 4.482 4.120 0.000 0.000 0.302 408 V C -1.667 174.426 176.094 -0.003 0.000 1.286 408 V CA -0.928 61.393 62.300 0.035 0.000 1.048 408 V CB 2.726 34.566 31.823 0.028 0.000 1.081 408 V HN 0.088 nan 8.190 nan 0.000 0.442 409 L N 5.131 126.339 121.223 -0.023 0.000 2.377 409 L HA 0.658 4.998 4.340 0.000 0.000 0.270 409 L C -0.239 176.614 176.870 -0.028 0.000 0.991 409 L CA -0.216 54.602 54.840 -0.038 0.000 0.851 409 L CB 1.315 43.343 42.059 -0.052 0.000 1.218 409 L HN 0.597 nan 8.230 nan 0.000 0.420 410 R N 3.840 124.319 120.500 -0.035 0.000 2.308 410 R HA 0.510 4.850 4.340 0.000 0.000 0.305 410 R C -1.040 175.244 176.300 -0.027 0.000 1.053 410 R CA -0.342 55.742 56.100 -0.026 0.000 0.957 410 R CB 0.952 31.226 30.300 -0.043 0.000 1.022 410 R HN 0.585 nan 8.270 nan 0.000 0.461 411 C N 2.482 121.787 119.300 0.009 0.000 2.563 411 C HA 0.533 4.994 4.460 0.000 0.000 0.314 411 C C -0.045 174.972 174.990 0.046 0.000 1.199 411 C CA -0.731 58.311 59.018 0.041 0.000 1.564 411 C CB 1.768 29.588 27.740 0.132 0.000 2.173 411 C HN 0.901 nan 8.230 nan 0.000 0.485 412 D N 0.393 120.815 120.400 0.036 0.000 2.744 412 D HA 0.658 5.299 4.640 0.000 0.000 0.304 412 D C -0.213 176.122 176.300 0.059 0.000 1.179 412 D CA -0.061 53.962 54.000 0.038 0.000 1.024 412 D CB 1.602 42.408 40.800 0.010 0.000 1.453 412 D HN 1.219 nan 8.370 nan 0.000 0.529 413 G N -1.809 107.021 108.800 0.050 0.000 2.707 413 G HA2 0.112 4.072 3.960 0.000 0.000 0.686 413 G HA3 0.112 4.072 3.960 0.000 0.000 0.686 413 G C 0.664 175.604 174.900 0.066 0.000 1.315 413 G CA 0.039 45.174 45.100 0.058 0.000 0.832 413 G HN 0.875 nan 8.290 nan 0.000 0.573 414 G N -0.620 108.211 108.800 0.051 0.000 2.443 414 G HA2 0.041 4.001 3.960 0.000 0.000 0.219 414 G HA3 0.041 4.001 3.960 0.000 0.000 0.219 414 G C 1.860 176.765 174.900 0.008 0.000 1.131 414 G CA 1.530 46.647 45.100 0.029 0.000 0.775 414 G HN 0.717 nan 8.290 nan 0.000 0.547 415 M N 1.568 121.175 119.600 0.012 0.000 2.460 415 M HA -0.052 4.428 4.480 0.000 0.000 0.263 415 M C 2.667 178.956 176.300 -0.018 0.000 1.071 415 M CA 1.528 56.795 55.300 -0.054 0.000 1.096 415 M CB -0.441 32.115 32.600 -0.073 0.000 1.408 415 M HN 0.365 nan 8.290 nan 0.000 0.463 416 T N -2.545 112.012 114.554 0.005 0.000 3.113 416 T HA -0.006 4.344 4.350 0.000 0.000 0.263 416 T C 1.673 176.383 174.700 0.017 0.000 1.143 416 T CA 0.495 62.589 62.100 -0.011 0.000 1.090 416 T CB -0.103 68.784 68.868 0.033 0.000 0.922 416 T HN 0.142 nan 8.240 nan 0.000 0.521 417 K N 1.669 122.080 120.400 0.019 0.000 2.288 417 K HA 0.119 4.439 4.320 0.000 0.000 0.201 417 K C 0.747 177.363 176.600 0.025 0.000 1.048 417 K CA 0.160 56.462 56.287 0.025 0.000 0.956 417 K CB -0.503 32.004 32.500 0.013 0.000 0.746 417 K HN 0.548 nan 8.250 nan 0.000 0.461 418 N N 1.552 120.259 118.700 0.012 0.000 2.415 418 N HA -0.000 4.740 4.740 0.000 0.000 0.250 418 N C 0.632 176.161 175.510 0.031 0.000 1.127 418 N CA -0.091 52.973 53.050 0.023 0.000 0.945 418 N CB 0.475 38.962 38.487 0.000 0.000 1.196 418 N HN -0.031 nan 8.380 nan 0.000 0.499 419 K N 3.183 123.617 120.400 0.056 0.000 2.076 419 K HA -0.009 4.311 4.320 0.000 0.000 0.204 419 K C -1.007 175.595 176.600 0.003 0.000 1.051 419 K CA 0.874 57.214 56.287 0.089 0.000 0.949 419 K CB -0.518 32.150 32.500 0.279 0.000 0.726 419 K HN 0.463 nan 8.250 nan 0.000 0.443 420 P HA -0.210 nan 4.420 nan 0.000 0.216 420 P C 1.224 178.526 177.300 0.003 0.000 1.153 420 P CA 1.201 64.324 63.100 0.039 0.000 0.858 420 P CB -0.045 31.683 31.700 0.046 0.000 0.789 421 F N -0.467 119.388 119.950 -0.159 0.000 2.146 421 F HA -0.159 4.368 4.527 0.000 0.000 0.298 421 F C 2.111 177.723 175.800 -0.313 0.000 1.096 421 F CA 1.496 59.374 58.000 -0.203 0.000 1.275 421 F CB -0.680 38.186 39.000 -0.223 0.000 1.008 421 F HN -0.262 nan 8.300 nan 0.000 0.480 422 M N 0.140 119.366 119.600 -0.622 0.000 2.108 422 M HA -0.235 4.245 4.480 0.000 0.000 0.261 422 M C 2.295 178.008 176.300 -0.979 0.000 1.066 422 M CA 1.732 56.438 55.300 -0.989 0.000 1.107 422 M CB -1.462 30.349 32.600 -1.316 0.000 1.356 422 M HN 0.303 nan 8.290 nan 0.000 0.406 423 Q N 0.008 119.334 119.800 -0.790 0.000 2.061 423 Q HA -0.175 4.166 4.340 0.000 0.000 0.204 423 Q C 1.911 177.772 176.000 -0.232 0.000 0.984 423 Q CA 1.810 57.410 55.803 -0.339 0.000 0.846 423 Q CB -0.685 28.046 28.738 -0.012 0.000 0.902 423 Q HN 0.421 nan 8.270 nan 0.000 0.421 424 F N 0.690 120.433 119.950 -0.344 0.000 2.161 424 F HA -0.191 4.336 4.527 0.000 0.000 0.300 424 F C 1.798 177.341 175.800 -0.427 0.000 1.089 424 F CA 1.743 59.545 58.000 -0.330 0.000 1.282 424 F CB -0.286 38.541 39.000 -0.289 0.000 1.010 424 F HN 0.214 nan 8.300 nan 0.000 0.485 425 N N -0.591 117.797 118.700 -0.520 0.000 2.120 425 N HA -0.204 4.536 4.740 0.000 0.000 0.188 425 N C 2.128 177.378 175.510 -0.433 0.000 1.024 425 N CA 1.420 54.147 53.050 -0.537 0.000 0.852 425 N CB -0.437 37.706 38.487 -0.573 0.000 1.003 425 N HN 0.290 nan 8.380 nan 0.000 0.424 426 S N 1.135 116.611 115.700 -0.374 0.000 2.359 426 S HA -0.149 4.322 4.470 0.000 0.000 0.224 426 S C 1.256 175.714 174.600 -0.237 0.000 1.035 426 S CA 1.378 59.433 58.200 -0.241 0.000 1.018 426 S CB -0.205 62.907 63.200 -0.145 0.000 0.876 426 S HN 0.208 nan 8.310 nan 0.000 0.448 427 D N 1.200 121.420 120.400 -0.300 0.000 2.103 427 D HA -0.088 4.552 4.640 0.000 0.000 0.190 427 D C 1.949 178.021 176.300 -0.379 0.000 0.997 427 D CA 1.163 54.975 54.000 -0.314 0.000 0.833 427 D CB -0.400 40.174 40.800 -0.376 0.000 0.961 427 D HN 0.330 nan 8.370 nan 0.000 0.447 428 I N 0.535 120.738 120.570 -0.613 0.000 2.353 428 I HA -0.105 4.066 4.170 0.000 0.000 0.248 428 I C 2.346 178.275 176.117 -0.313 0.000 1.119 428 I CA 0.687 61.661 61.300 -0.544 0.000 1.417 428 I CB -0.585 36.867 38.000 -0.914 0.000 1.078 428 I HN 0.036 nan 8.210 nan 0.000 0.421 429 I N 0.172 120.563 120.570 -0.299 0.000 2.617 429 I HA -0.125 4.045 4.170 0.000 0.000 0.256 429 I C 0.357 176.395 176.117 -0.132 0.000 1.167 429 I CA 0.327 61.516 61.300 -0.185 0.000 1.469 429 I CB -0.187 37.709 38.000 -0.173 0.000 1.098 429 I HN 0.277 nan 8.210 nan 0.000 0.436 430 N N 1.796 120.411 118.700 -0.141 0.000 2.643 430 N HA -0.159 4.581 4.740 0.000 0.000 0.267 430 N C -0.550 174.919 175.510 -0.067 0.000 1.158 430 N CA 0.892 53.889 53.050 -0.089 0.000 0.684 430 N CB -0.832 37.617 38.487 -0.062 0.000 0.879 430 N HN 0.369 nan 8.380 nan 0.000 0.553 431 T N 0.585 115.095 114.554 -0.073 0.000 2.942 431 T HA 0.302 4.652 4.350 0.000 0.000 0.327 431 T C -1.044 173.623 174.700 -0.055 0.000 1.360 431 T CA -0.770 61.298 62.100 -0.053 0.000 1.055 431 T CB 1.167 69.996 68.868 -0.065 0.000 1.261 431 T HN 0.360 nan 8.240 nan 0.000 0.485 432 K N 4.032 124.406 120.400 -0.043 0.000 2.368 432 K HA 0.409 4.729 4.320 0.000 0.000 0.282 432 K C -0.691 175.862 176.600 -0.078 0.000 1.035 432 K CA -0.126 56.100 56.287 -0.102 0.000 0.973 432 K CB 0.258 32.711 32.500 -0.079 0.000 0.957 432 K HN 0.521 nan 8.250 nan 0.000 0.474 433 I N 4.074 124.604 120.570 -0.067 0.000 2.406 433 I HA 0.205 4.375 4.170 0.000 0.000 0.290 433 I C -0.509 175.638 176.117 0.051 0.000 0.999 433 I CA -0.619 60.681 61.300 0.000 0.000 1.124 433 I CB 1.926 39.916 38.000 -0.018 0.000 1.289 433 I HN 0.620 nan 8.210 nan 0.000 0.441 434 E N 5.071 125.289 120.200 0.031 0.000 2.222 434 E HA 0.485 4.835 4.350 0.000 0.000 0.267 434 E C -1.320 175.313 176.600 0.055 0.000 0.884 434 E CA -0.745 55.672 56.400 0.029 0.000 0.764 434 E CB 3.198 32.892 29.700 -0.010 0.000 1.169 434 E HN 0.205 nan 8.360 nan 0.000 0.413 435 V N 2.619 122.577 119.914 0.073 0.000 2.347 435 V HA 0.145 4.265 4.120 0.000 0.000 0.280 435 V C 0.299 176.414 176.094 0.034 0.000 1.021 435 V CA -0.430 61.911 62.300 0.067 0.000 0.847 435 V CB 1.430 33.315 31.823 0.104 0.000 0.990 435 V HN 0.683 nan 8.190 nan 0.000 0.444 436 S N 3.706 119.430 115.700 0.040 0.000 2.566 436 S HA 0.035 4.505 4.470 0.000 0.000 0.280 436 S C 1.316 175.914 174.600 -0.002 0.000 1.343 436 S CA 0.008 58.240 58.200 0.054 0.000 1.036 436 S CB 0.506 63.780 63.200 0.123 0.000 0.866 436 S HN 0.816 nan 8.310 nan 0.000 0.526 437 K N 2.247 122.576 120.400 -0.120 0.000 2.280 437 K HA -0.025 4.295 4.320 0.000 0.000 0.202 437 K C -0.560 175.840 176.600 -0.333 0.000 1.047 437 K CA 1.047 57.142 56.287 -0.320 0.000 0.942 437 K CB -0.027 32.130 32.500 -0.572 0.000 0.739 437 K HN 0.674 nan 8.250 nan 0.000 0.457 438 Y N -0.045 120.252 120.300 -0.005 0.000 2.341 438 Y HA 0.208 4.758 4.550 0.000 0.000 0.337 438 Y C 0.902 176.800 175.900 -0.004 0.000 1.014 438 Y CA -1.044 57.056 58.100 0.000 0.000 1.111 438 Y CB 1.576 40.030 38.460 -0.010 0.000 1.194 438 Y HN -0.290 nan 8.280 nan 0.000 0.462 439 K N 0.818 121.309 120.400 0.151 0.000 2.001 439 K HA -0.062 4.259 4.320 0.000 0.000 0.208 439 K C 0.439 177.081 176.600 0.070 0.000 1.048 439 K CA 1.262 57.607 56.287 0.097 0.000 0.932 439 K CB 0.144 32.696 32.500 0.086 0.000 0.715 439 K HN 0.568 nan 8.250 nan 0.000 0.437 440 E N 1.466 121.697 120.200 0.052 0.000 2.325 440 E HA -0.014 4.336 4.350 0.000 0.000 0.295 440 E C 0.916 177.433 176.600 -0.138 0.000 1.461 440 E CA 0.072 56.422 56.400 -0.084 0.000 1.698 440 E CB 0.206 29.761 29.700 -0.241 0.000 1.496 440 E HN 0.177 nan 8.360 nan 0.000 0.474 441 V N -1.932 117.928 119.914 -0.089 0.000 2.759 441 V HA -0.181 3.939 4.120 0.000 0.000 0.256 441 V C 1.820 177.812 176.094 -0.171 0.000 1.080 441 V CA 1.452 63.664 62.300 -0.147 0.000 1.101 441 V CB -0.737 31.029 31.823 -0.095 0.000 0.698 441 V HN 0.164 nan 8.190 nan 0.000 0.477 442 T N 1.968 116.440 114.554 -0.137 0.000 2.732 442 T HA -0.123 4.227 4.350 0.000 0.000 0.261 442 T C 2.170 176.781 174.700 -0.149 0.000 1.040 442 T CA 2.180 64.210 62.100 -0.116 0.000 1.145 442 T CB -0.471 68.362 68.868 -0.059 0.000 0.866 442 T HN 0.847 nan 8.240 nan 0.000 0.427 443 S N 1.716 117.287 115.700 -0.215 0.000 2.419 443 S HA -0.033 4.437 4.470 0.000 0.000 0.233 443 S C 2.018 176.454 174.600 -0.274 0.000 1.016 443 S CA 0.569 58.639 58.200 -0.218 0.000 0.974 443 S CB -0.658 62.273 63.200 -0.448 0.000 0.786 443 S HN 0.233 nan 8.310 nan 0.000 0.492 444 L N 2.790 123.803 121.223 -0.349 0.000 1.994 444 L HA 0.178 4.519 4.340 0.000 0.000 0.208 444 L C 2.553 179.172 176.870 -0.418 0.000 1.071 444 L CA 2.045 56.570 54.840 -0.525 0.000 0.745 444 L CB -1.492 40.270 42.059 -0.495 0.000 0.892 444 L HN 0.368 nan 8.230 nan 0.000 0.431 445 G N -1.132 107.497 108.800 -0.285 0.000 2.469 445 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 445 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 445 G C 1.574 176.390 174.900 -0.141 0.000 1.136 445 G CA 0.921 45.904 45.100 -0.196 0.000 0.759 445 G HN 0.646 nan 8.290 nan 0.000 0.562 446 A N 0.990 123.728 122.820 -0.137 0.000 1.930 446 A HA 0.371 4.691 4.320 0.000 0.000 0.217 446 A C 2.804 180.339 177.584 -0.082 0.000 1.175 446 A CA 1.974 53.958 52.037 -0.088 0.000 0.627 446 A CB -0.671 18.286 19.000 -0.072 0.000 0.815 446 A HN 0.761 nan 8.150 nan 0.000 0.443 447 A N -0.519 122.208 122.820 -0.155 0.000 1.902 447 A HA -0.014 4.306 4.320 0.000 0.000 0.217 447 A C 2.230 179.810 177.584 -0.006 0.000 1.181 447 A CA 1.837 53.796 52.037 -0.131 0.000 0.623 447 A CB -0.839 17.903 19.000 -0.430 0.000 0.818 447 A HN 0.352 nan 8.150 nan 0.000 0.443 448 V N 0.021 119.877 119.914 -0.097 0.000 2.307 448 V HA -0.219 3.901 4.120 0.000 0.000 0.245 448 V C 2.570 178.691 176.094 0.044 0.000 1.045 448 V CA 1.810 64.069 62.300 -0.069 0.000 1.024 448 V CB -0.674 31.015 31.823 -0.223 0.000 0.651 448 V HN 0.570 nan 8.190 nan 0.000 0.449 449 L N 0.041 121.264 121.223 -0.001 0.000 2.012 449 L HA -0.203 4.137 4.340 0.000 0.000 0.210 449 L C 2.739 179.638 176.870 0.048 0.000 1.073 449 L CA 1.799 56.652 54.840 0.022 0.000 0.748 449 L CB -0.833 41.262 42.059 0.062 0.000 0.891 449 L HN 0.387 nan 8.230 nan 0.000 0.431 450 A N 0.103 122.954 122.820 0.051 0.000 1.933 450 A HA -0.127 4.193 4.320 0.000 0.000 0.218 450 A C 2.367 179.969 177.584 0.031 0.000 1.175 450 A CA 1.775 53.840 52.037 0.047 0.000 0.628 450 A CB -1.127 17.892 19.000 0.032 0.000 0.814 450 A HN 0.469 nan 8.150 nan 0.000 0.444 451 G N -0.299 108.552 108.800 0.085 0.000 2.394 451 G HA2 -0.081 3.879 3.960 0.000 0.000 0.215 451 G HA3 -0.081 3.879 3.960 0.000 0.000 0.215 451 G C 1.538 176.430 174.900 -0.013 0.000 1.165 451 G CA 0.870 45.921 45.100 -0.081 0.000 0.784 451 G HN 0.421 nan 8.290 nan 0.000 0.535 452 L N 0.295 121.634 121.223 0.193 0.000 2.042 452 L HA -0.099 4.241 4.340 0.000 0.000 0.210 452 L C 2.755 179.604 176.870 -0.034 0.000 1.076 452 L CA 1.586 56.460 54.840 0.056 0.000 0.749 452 L CB -0.334 41.653 42.059 -0.120 0.000 0.893 452 L HN 0.265 nan 8.230 nan 0.000 0.432 453 E N 0.548 120.734 120.200 -0.023 0.000 2.110 453 E HA -0.179 4.172 4.350 0.000 0.000 0.193 453 E C 1.665 178.245 176.600 -0.034 0.000 0.988 453 E CA 1.540 57.930 56.400 -0.017 0.000 0.804 453 E CB -0.021 29.694 29.700 0.024 0.000 0.745 453 E HN 0.379 nan 8.360 nan 0.000 0.458 454 V N -2.107 117.773 119.914 -0.056 0.000 3.421 454 V HA 0.257 4.377 4.120 0.000 0.000 0.316 454 V C -0.028 175.999 176.094 -0.112 0.000 1.347 454 V CA -0.063 62.191 62.300 -0.077 0.000 1.183 454 V CB -0.522 31.252 31.823 -0.081 0.000 1.092 454 V HN 0.136 nan 8.190 nan 0.000 0.433 455 K N -0.471 119.865 120.400 -0.105 0.000 3.071 455 K HA -0.235 4.085 4.320 0.000 0.000 0.265 455 K C 0.797 177.277 176.600 -0.200 0.000 1.060 455 K CA 1.125 57.348 56.287 -0.107 0.000 0.767 455 K CB -2.310 30.145 32.500 -0.075 0.000 1.241 455 K HN 0.599 nan 8.250 nan 0.000 0.486 456 I N -0.674 119.667 120.570 -0.380 0.000 2.226 456 I HA -0.163 4.007 4.170 0.000 0.000 0.245 456 I C 1.141 176.829 176.117 -0.716 0.000 1.100 456 I CA 1.407 62.294 61.300 -0.689 0.000 1.374 456 I CB 0.049 37.375 38.000 -1.124 0.000 1.057 456 I HN 0.218 nan 8.210 nan 0.000 0.413 457 W N 1.038 122.299 121.300 -0.065 0.000 2.639 457 W HA 0.208 4.868 4.660 0.000 0.000 0.347 457 W C 0.429 176.902 176.519 -0.077 0.000 1.067 457 W CA -0.809 56.496 57.345 -0.066 0.000 1.218 457 W CB 0.315 29.730 29.460 -0.075 0.000 1.393 457 W HN 0.099 nan 8.180 nan 0.000 0.557 458 D N 0.366 120.862 120.400 0.159 0.000 2.352 458 D HA 0.001 4.641 4.640 0.000 0.000 0.232 458 D C 0.310 176.628 176.300 0.029 0.000 1.055 458 D CA 0.480 54.515 54.000 0.059 0.000 0.891 458 D CB 0.129 40.956 40.800 0.045 0.000 0.897 458 D HN 0.292 nan 8.370 nan 0.000 0.529 459 S N -1.324 114.393 115.700 0.028 0.000 2.843 459 S HA -0.051 4.420 4.470 0.000 0.000 0.275 459 S C 0.067 174.615 174.600 -0.086 0.000 0.814 459 S CA -0.756 57.422 58.200 -0.037 0.000 0.912 459 S CB 0.085 63.266 63.200 -0.032 0.000 1.150 459 S HN -0.016 nan 8.310 nan 0.000 0.502 460 L N 1.575 122.691 121.223 -0.177 0.000 2.083 460 L HA 0.100 4.440 4.340 0.000 0.000 0.209 460 L C 1.765 178.501 176.870 -0.224 0.000 1.083 460 L CA 2.463 57.131 54.840 -0.287 0.000 0.752 460 L CB -1.172 40.629 42.059 -0.430 0.000 0.899 460 L HN 0.838 nan 8.230 nan 0.000 0.433 461 D N -1.144 119.168 120.400 -0.146 0.000 2.182 461 D HA -0.200 4.440 4.640 0.000 0.000 0.201 461 D C 2.364 178.614 176.300 -0.083 0.000 0.986 461 D CA 1.318 55.263 54.000 -0.091 0.000 0.847 461 D CB -0.330 40.436 40.800 -0.057 0.000 0.942 461 D HN 0.401 nan 8.370 nan 0.000 0.467 462 S N -0.150 115.499 115.700 -0.084 0.000 2.353 462 S HA -0.168 4.302 4.470 0.000 0.000 0.222 462 S C 2.127 176.622 174.600 -0.176 0.000 1.035 462 S CA 1.708 59.862 58.200 -0.076 0.000 1.025 462 S CB -0.317 62.884 63.200 0.003 0.000 0.902 462 S HN 0.250 nan 8.310 nan 0.000 0.440 463 V N -0.254 119.476 119.914 -0.307 0.000 2.453 463 V HA 0.016 4.136 4.120 0.000 0.000 0.247 463 V C 2.085 178.056 176.094 -0.206 0.000 1.048 463 V CA 1.637 63.682 62.300 -0.426 0.000 1.049 463 V CB -0.987 30.416 31.823 -0.699 0.000 0.672 463 V HN 0.371 nan 8.190 nan 0.000 0.457 464 K N 1.998 122.332 120.400 -0.111 0.000 2.052 464 K HA -0.240 4.080 4.320 0.000 0.000 0.215 464 K C 2.512 179.115 176.600 0.005 0.000 1.053 464 K CA 2.635 58.932 56.287 0.016 0.000 0.934 464 K CB -0.565 31.958 32.500 0.040 0.000 0.717 464 K HN 0.794 nan 8.250 nan 0.000 0.450 465 S N 0.998 116.686 115.700 -0.020 0.000 2.406 465 S HA -0.080 4.390 4.470 0.000 0.000 0.228 465 S C 2.029 176.633 174.600 0.007 0.000 1.020 465 S CA 0.531 58.729 58.200 -0.003 0.000 0.965 465 S CB -0.437 62.758 63.200 -0.008 0.000 0.798 465 S HN 0.232 nan 8.310 nan 0.000 0.488 466 L N 0.970 122.183 121.223 -0.015 0.000 1.970 466 L HA -0.063 4.278 4.340 0.000 0.000 0.212 466 L C 2.577 179.510 176.870 0.105 0.000 1.071 466 L CA 1.630 56.484 54.840 0.025 0.000 0.751 466 L CB -0.439 41.589 42.059 -0.051 0.000 0.889 466 L HN 0.344 nan 8.230 nan 0.000 0.432 467 L N -0.762 120.462 121.223 0.003 0.000 2.079 467 L HA -0.239 4.101 4.340 0.000 0.000 0.210 467 L C 2.542 179.476 176.870 0.106 0.000 1.081 467 L CA 1.250 56.085 54.840 -0.009 0.000 0.752 467 L CB -0.534 41.448 42.059 -0.128 0.000 0.896 467 L HN 0.256 nan 8.230 nan 0.000 0.433 468 R N -0.104 120.435 120.500 0.064 0.000 2.316 468 R HA 0.013 4.353 4.340 0.000 0.000 0.202 468 R C 0.198 176.528 176.300 0.050 0.000 1.029 468 R CA -0.109 56.018 56.100 0.046 0.000 1.018 468 R CB -0.144 30.171 30.300 0.024 0.000 0.888 468 R HN 0.248 nan 8.270 nan 0.000 0.471 469 R N 2.128 122.669 120.500 0.068 0.000 2.501 469 R HA -0.024 4.317 4.340 0.000 0.000 0.319 469 R C -0.047 176.235 176.300 -0.030 0.000 0.913 469 R CA 0.607 56.704 56.100 -0.005 0.000 1.104 469 R CB -0.080 30.176 30.300 -0.073 0.000 0.901 469 R HN 0.090 nan 8.270 nan 0.000 0.407 470 S N 0.755 116.431 115.700 -0.039 0.000 2.578 470 S HA 0.246 4.716 4.470 0.000 0.000 0.301 470 S C 0.374 174.937 174.600 -0.063 0.000 1.091 470 S CA -0.989 57.186 58.200 -0.041 0.000 1.032 470 S CB 2.579 65.762 63.200 -0.029 0.000 1.064 470 S HN 0.617 nan 8.310 nan 0.000 0.508 471 D N -0.012 120.355 120.400 -0.054 0.000 2.449 471 D HA 0.374 5.014 4.640 0.000 0.000 0.210 471 D C -0.116 176.154 176.300 -0.051 0.000 1.094 471 D CA 0.259 54.225 54.000 -0.056 0.000 0.846 471 D CB 0.848 41.621 40.800 -0.045 0.000 1.003 471 D HN 0.740 nan 8.370 nan 0.000 0.504 472 A N 0.429 123.216 122.820 -0.055 0.000 2.577 472 A HA 0.531 4.851 4.320 0.000 0.000 0.297 472 A C -1.547 175.926 177.584 -0.184 0.000 1.060 472 A CA -0.503 51.456 52.037 -0.130 0.000 0.697 472 A CB 1.635 20.621 19.000 -0.023 0.000 1.281 472 A HN -0.082 nan 8.150 nan 0.000 0.402 473 V N 1.415 121.079 119.914 -0.418 0.000 2.789 473 V HA 0.781 4.901 4.120 0.000 0.000 0.311 473 V C -1.318 174.356 176.094 -0.700 0.000 1.073 473 V CA -0.449 61.634 62.300 -0.362 0.000 0.921 473 V CB 1.793 33.500 31.823 -0.194 0.000 1.009 473 V HN 0.771 nan 8.190 nan 0.000 0.426 474 F N 2.532 122.318 119.950 -0.274 0.000 2.569 474 F HA 0.666 5.193 4.527 0.000 0.000 0.312 474 F C 0.112 175.642 175.800 -0.449 0.000 1.109 474 F CA -0.488 57.369 58.000 -0.238 0.000 0.919 474 F CB 1.921 40.822 39.000 -0.164 0.000 1.211 474 F HN 0.456 nan 8.300 nan 0.000 0.446 475 H N -0.072 119.060 119.070 0.102 0.000 2.797 475 H HA 0.326 4.882 4.556 0.000 0.000 0.372 475 H C -0.787 174.559 175.328 0.031 0.000 1.168 475 H CA -0.955 55.117 56.048 0.040 0.000 1.163 475 H CB 2.356 32.121 29.762 0.004 0.000 1.778 475 H HN 0.512 nan 8.280 nan 0.000 0.551 476 S N 0.820 116.586 115.700 0.110 0.000 2.510 476 S HA 0.055 4.525 4.470 0.000 0.000 0.279 476 S C 0.528 175.151 174.600 0.038 0.000 1.284 476 S CA -0.407 57.810 58.200 0.029 0.000 1.059 476 S CB 0.177 63.368 63.200 -0.013 0.000 0.901 476 S HN 0.587 nan 8.310 nan 0.000 0.491 477 K N 3.737 124.149 120.400 0.019 0.000 2.440 477 K HA 0.261 4.581 4.320 0.000 0.000 0.206 477 K C 0.070 176.672 176.600 0.003 0.000 1.025 477 K CA -0.048 56.251 56.287 0.020 0.000 1.135 477 K CB 0.361 32.883 32.500 0.037 0.000 0.856 477 K HN 0.650 nan 8.250 nan 0.000 0.502 478 M N 2.437 122.025 119.600 -0.020 0.000 2.311 478 M HA 0.159 4.639 4.480 0.000 0.000 0.325 478 M C -1.218 175.071 176.300 -0.018 0.000 1.061 478 M CA -0.796 54.489 55.300 -0.025 0.000 0.957 478 M CB 1.228 33.788 32.600 -0.067 0.000 1.646 478 M HN 0.078 nan 8.290 nan 0.000 0.434 479 D N 2.375 122.774 120.400 -0.003 0.000 2.341 479 D HA 0.013 4.653 4.640 0.000 0.000 0.245 479 D C -0.093 176.207 176.300 -0.000 0.000 1.106 479 D CA -0.214 53.787 54.000 0.001 0.000 0.905 479 D CB 1.057 41.862 40.800 0.009 0.000 1.202 479 D HN 0.683 nan 8.370 nan 0.000 0.426 480 D N 0.430 120.830 120.400 0.000 0.000 2.218 480 D HA -0.185 4.455 4.640 0.000 0.000 0.204 480 D C 1.756 178.063 176.300 0.012 0.000 0.976 480 D CA 1.051 55.053 54.000 0.002 0.000 0.853 480 D CB 0.127 40.928 40.800 0.002 0.000 0.939 480 D HN 0.404 nan 8.370 nan 0.000 0.481 481 K N 0.299 120.709 120.400 0.015 0.000 2.097 481 K HA -0.150 4.170 4.320 0.000 0.000 0.205 481 K C 2.006 178.624 176.600 0.031 0.000 1.050 481 K CA 0.884 57.184 56.287 0.022 0.000 0.938 481 K CB 0.012 32.524 32.500 0.020 0.000 0.718 481 K HN 0.043 nan 8.250 nan 0.000 0.442 482 K N 0.722 121.141 120.400 0.032 0.000 2.155 482 K HA -0.145 4.175 4.320 0.000 0.000 0.203 482 K C 2.197 178.830 176.600 0.056 0.000 1.052 482 K CA 0.869 57.184 56.287 0.047 0.000 0.948 482 K CB 0.024 32.551 32.500 0.044 0.000 0.728 482 K HN 0.034 nan 8.250 nan 0.000 0.448 483 R N 1.103 121.622 120.500 0.031 0.000 2.081 483 R HA -0.095 4.245 4.340 0.000 0.000 0.235 483 R C 2.004 178.344 176.300 0.068 0.000 1.131 483 R CA 1.583 57.701 56.100 0.030 0.000 0.960 483 R CB 0.056 30.348 30.300 -0.013 0.000 0.856 483 R HN 0.019 nan 8.270 nan 0.000 0.436 484 K N 0.227 120.658 120.400 0.051 0.000 2.147 484 K HA -0.177 4.143 4.320 0.000 0.000 0.205 484 K C 2.076 178.714 176.600 0.065 0.000 1.049 484 K CA 1.419 57.739 56.287 0.054 0.000 0.936 484 K CB -0.022 32.499 32.500 0.036 0.000 0.722 484 K HN 0.158 nan 8.250 nan 0.000 0.446 485 K N 1.303 121.743 120.400 0.068 0.000 2.031 485 K HA -0.104 4.217 4.320 0.000 0.000 0.205 485 K C 1.858 178.514 176.600 0.093 0.000 1.049 485 K CA 1.163 57.490 56.287 0.067 0.000 0.939 485 K CB 0.176 32.714 32.500 0.062 0.000 0.717 485 K HN -0.037 nan 8.250 nan 0.000 0.438 486 K N 0.045 120.532 120.400 0.144 0.000 2.002 486 K HA -0.136 4.184 4.320 0.000 0.000 0.209 486 K C 2.242 178.954 176.600 0.186 0.000 1.048 486 K CA 2.044 58.466 56.287 0.226 0.000 0.930 486 K CB -0.448 32.271 32.500 0.365 0.000 0.714 486 K HN 0.390 nan 8.250 nan 0.000 0.438 487 T N -0.915 113.774 114.554 0.225 0.000 2.962 487 T HA -0.113 4.237 4.350 0.000 0.000 0.270 487 T C 2.087 176.850 174.700 0.105 0.000 1.088 487 T CA 1.717 63.929 62.100 0.187 0.000 1.127 487 T CB -0.096 68.920 68.868 0.246 0.000 0.883 487 T HN 0.180 nan 8.240 nan 0.000 0.493 488 S N 0.911 116.653 115.700 0.069 0.000 2.395 488 S HA -0.040 4.430 4.470 0.000 0.000 0.225 488 S C 2.006 176.593 174.600 -0.021 0.000 1.027 488 S CA 0.936 59.150 58.200 0.023 0.000 0.965 488 S CB -0.476 62.736 63.200 0.020 0.000 0.812 488 S HN 0.704 nan 8.310 nan 0.000 0.482 489 E N 0.451 120.645 120.200 -0.009 0.000 2.118 489 E HA -0.161 4.189 4.350 0.000 0.000 0.195 489 E C 1.733 178.276 176.600 -0.096 0.000 0.992 489 E CA 1.330 57.705 56.400 -0.041 0.000 0.804 489 E CB -0.324 29.383 29.700 0.012 0.000 0.741 489 E HN 0.791 nan 8.360 nan 0.000 0.458 490 W N 2.055 123.140 121.300 -0.358 0.000 2.354 490 W HA -0.213 4.447 4.660 0.000 0.000 0.315 490 W C 1.446 177.791 176.519 -0.289 0.000 1.206 490 W CA 1.276 58.319 57.345 -0.503 0.000 1.290 490 W CB -0.346 28.461 29.460 -1.089 0.000 1.152 490 W HN 0.050 nan 8.180 nan 0.000 0.489 491 N N 0.917 119.464 118.700 -0.256 0.000 2.137 491 N HA -0.210 4.530 4.740 0.000 0.000 0.190 491 N C 1.631 176.957 175.510 -0.307 0.000 1.017 491 N CA 2.091 54.977 53.050 -0.274 0.000 0.859 491 N CB -0.685 37.753 38.487 -0.081 0.000 1.002 491 N HN 0.329 nan 8.380 nan 0.000 0.428 492 K N 0.193 120.435 120.400 -0.263 0.000 2.103 492 K HA 0.090 4.410 4.320 0.000 0.000 0.204 492 K C 1.916 178.284 176.600 -0.387 0.000 1.052 492 K CA 1.014 57.143 56.287 -0.262 0.000 0.945 492 K CB -0.025 32.354 32.500 -0.201 0.000 0.722 492 K HN 0.141 nan 8.250 nan 0.000 0.443 493 A N 0.836 123.360 122.820 -0.494 0.000 2.014 493 A HA -0.048 4.272 4.320 0.000 0.000 0.218 493 A C 2.210 179.437 177.584 -0.595 0.000 1.163 493 A CA 0.861 52.493 52.037 -0.675 0.000 0.652 493 A CB -0.214 18.457 19.000 -0.548 0.000 0.808 493 A HN 0.046 nan 8.150 nan 0.000 0.449 494 V N 0.007 119.535 119.914 -0.644 0.000 2.591 494 V HA -0.146 3.974 4.120 0.000 0.000 0.249 494 V C 2.399 178.308 176.094 -0.307 0.000 1.053 494 V CA 1.662 63.644 62.300 -0.532 0.000 1.068 494 V CB -0.504 30.922 31.823 -0.661 0.000 0.689 494 V HN 0.526 nan 8.190 nan 0.000 0.462 495 E N 0.332 120.359 120.200 -0.289 0.000 2.077 495 E HA -0.193 4.157 4.350 0.000 0.000 0.193 495 E C 2.465 178.966 176.600 -0.164 0.000 0.989 495 E CA 1.095 57.379 56.400 -0.193 0.000 0.800 495 E CB -0.144 29.447 29.700 -0.182 0.000 0.746 495 E HN 0.554 nan 8.360 nan 0.000 0.452 496 R N 0.038 120.406 120.500 -0.219 0.000 2.081 496 R HA -0.079 4.261 4.340 0.000 0.000 0.235 496 R C 2.420 178.696 176.300 -0.040 0.000 1.131 496 R CA 1.572 57.579 56.100 -0.155 0.000 0.960 496 R CB -0.435 29.686 30.300 -0.299 0.000 0.856 496 R HN 0.094 nan 8.270 nan 0.000 0.436 497 T N 1.280 115.816 114.554 -0.030 0.000 2.788 497 T HA -0.047 4.303 4.350 0.000 0.000 0.268 497 T C 1.740 176.421 174.700 -0.032 0.000 1.044 497 T CA 1.042 63.151 62.100 0.014 0.000 1.139 497 T CB 0.037 68.895 68.868 -0.017 0.000 0.867 497 T HN 0.166 nan 8.240 nan 0.000 0.454 498 L N -0.458 120.729 121.223 -0.060 0.000 2.515 498 L HA 0.420 4.760 4.340 0.000 0.000 0.223 498 L C 0.831 177.679 176.870 -0.038 0.000 1.079 498 L CA -0.385 54.426 54.840 -0.048 0.000 0.857 498 L CB -0.052 41.973 42.059 -0.056 0.000 1.050 498 L HN 0.188 nan 8.230 nan 0.000 0.476 499 I N 1.253 121.796 120.570 -0.045 0.000 2.845 499 I HA -0.152 4.018 4.170 0.000 0.000 0.296 499 I C 0.334 176.437 176.117 -0.024 0.000 1.216 499 I CA 0.691 61.969 61.300 -0.037 0.000 1.438 499 I CB 0.385 38.359 38.000 -0.044 0.000 1.342 499 I HN 0.174 nan 8.210 nan 0.000 0.577 500 Q N 7.399 127.188 119.800 -0.019 0.000 2.278 500 Q HA 0.599 4.939 4.340 0.000 0.000 0.257 500 Q C -1.051 174.941 176.000 -0.012 0.000 0.928 500 Q CA -0.452 55.343 55.803 -0.013 0.000 0.932 500 Q CB 1.627 30.360 28.738 -0.008 0.000 1.221 500 Q HN 0.600 nan 8.270 nan 0.000 0.434 501 L N 0.000 121.217 121.223 -0.010 0.000 2.949 501 L HA 0.000 4.340 4.340 0.000 0.000 0.249 501 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 501 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502