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 2exj_1_A DATA FIRST_RESID 3 DATA SEQUENCE KIKNPILTGF HPDPSICRVG DDYYIAVSTF EWFPGVRIYH SKDLKNWRLV DATA SEQUENCE ARPLNRLSQL NMIGNPDSGG VWAPHLSYSD GKFWLIYTDV KVVEGQWKDG DATA SEQUENCE HNYLVTCDTI DGAWSDPIYL NSSGFGPSLF HDEDGRKYLV NMYWDHRVDH DATA SEQUENCE HPFYGIVLQE YSVEQKKLVG EPKIIFKGTD LRITEGPHLY KINGYYYLLT DATA SEQUENCE AEGGTRYNHA ATIARSTSLY GPYEVHPDNP LLTSWPYPRN PLQKAGHASI DATA SEQUENCE VHTHTDEWFL VHLTGRPLPR EGQPLLEHRG YCPLGRETAI QRLEWKDGWP DATA SEQUENCE YVVGGNGPSL EIDGPSVEEV SWEKDYDEKD DFDGDTLNHH FQTLRIPLGE DATA SEQUENCE DIATLKARPG HLRLYGRESL TSRFTQAFVA RRWQHFHFVA ETKVSFRPTT DATA SEQUENCE FQQSAGLVNY YNTQNWTTLQ ITWHEEKGRI LELMTCDHLV VDQPLRGREI DATA SEQUENCE VVPDDIEYVY LRVTVQATTY KYSYSFDGMN WIDLPVTFES YKLSDDYIKS DATA SEQUENCE RAAFTGAFVG MHCRDGSGQN NYADFDYFLY KEL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.616 176.600 0.027 0.000 0.988 3 K CA 0.000 56.303 56.287 0.026 0.000 0.838 3 K CB 0.000 32.511 32.500 0.019 0.000 1.064 4 I N 2.643 123.240 120.570 0.045 0.000 2.404 4 I HA 0.302 4.472 4.170 0.000 0.000 0.293 4 I C -0.622 175.533 176.117 0.064 0.000 0.992 4 I CA -0.760 60.572 61.300 0.052 0.000 1.149 4 I CB 1.783 39.817 38.000 0.057 0.000 1.315 4 I HN -0.054 nan 8.210 nan 0.000 0.446 5 K N 5.586 126.024 120.400 0.064 0.000 2.293 5 K HA 0.326 4.646 4.320 0.000 0.000 0.267 5 K C -0.441 176.201 176.600 0.070 0.000 1.010 5 K CA -0.652 55.676 56.287 0.068 0.000 0.875 5 K CB 0.683 33.223 32.500 0.066 0.000 1.106 5 K HN 0.496 nan 8.250 nan 0.000 0.450 6 N N 3.771 122.514 118.700 0.072 0.000 2.415 6 N HA 0.166 4.906 4.740 0.000 0.000 0.248 6 N C -2.449 173.099 175.510 0.063 0.000 1.271 6 N CA -1.238 51.847 53.050 0.058 0.000 0.913 6 N CB 0.385 38.917 38.487 0.075 0.000 1.129 6 N HN 0.424 nan 8.380 nan 0.000 0.444 7 P HA 0.151 nan 4.420 nan 0.000 0.272 7 P C 0.901 178.173 177.300 -0.047 0.000 1.230 7 P CA -0.237 62.845 63.100 -0.030 0.000 0.788 7 P CB 0.573 32.241 31.700 -0.053 0.000 0.949 8 I N -1.064 119.440 120.570 -0.109 0.000 2.480 8 I HA 0.065 4.236 4.170 0.000 0.000 0.251 8 I C 0.306 176.275 176.117 -0.247 0.000 1.124 8 I CA 1.004 62.242 61.300 -0.103 0.000 1.444 8 I CB -0.400 37.532 38.000 -0.114 0.000 1.098 8 I HN 0.058 nan 8.210 nan 0.000 0.428 9 L N 3.185 124.141 121.223 -0.445 0.000 2.298 9 L HA 0.428 4.768 4.340 0.000 0.000 0.284 9 L C 0.043 176.699 176.870 -0.356 0.000 1.013 9 L CA -0.555 53.875 54.840 -0.683 0.000 0.824 9 L CB 1.487 42.772 42.059 -1.291 0.000 1.221 9 L HN 0.213 nan 8.230 nan 0.000 0.418 10 T N -0.317 114.117 114.554 -0.201 0.000 2.934 10 T HA 0.805 5.155 4.350 0.000 0.000 0.283 10 T C 0.527 175.217 174.700 -0.018 0.000 1.005 10 T CA 0.081 62.122 62.100 -0.099 0.000 1.041 10 T CB 1.918 70.667 68.868 -0.199 0.000 1.042 10 T HN 0.992 nan 8.240 nan 0.000 0.505 11 G N 1.267 109.996 108.800 -0.119 0.000 2.796 11 G HA2 -0.112 3.848 3.960 0.000 0.000 0.226 11 G HA3 -0.112 3.848 3.960 0.000 0.000 0.226 11 G C -0.369 174.440 174.900 -0.153 0.000 1.381 11 G CA -0.380 44.615 45.100 -0.175 0.000 0.867 11 G HN 1.485 nan 8.290 nan 0.000 0.552 12 F N 2.276 121.969 119.950 -0.428 0.000 2.440 12 F HA 0.377 4.904 4.527 0.000 0.000 0.379 12 F C 0.843 176.298 175.800 -0.576 0.000 1.061 12 F CA 0.673 58.444 58.000 -0.382 0.000 1.026 12 F CB -0.815 37.975 39.000 -0.350 0.000 0.967 12 F HN 0.545 nan 8.300 nan 0.000 0.547 13 H N 5.184 124.132 119.070 -0.204 0.000 2.803 13 H HA 0.262 4.819 4.556 0.000 0.000 0.219 13 H C -2.655 172.571 175.328 -0.170 0.000 1.379 13 H CA -1.263 54.599 56.048 -0.310 0.000 1.415 13 H CB 0.492 30.058 29.762 -0.328 0.000 1.943 13 H HN 0.339 nan 8.280 nan 0.000 0.569 14 P HA 0.148 nan 4.420 nan 0.000 0.281 14 P C -0.262 177.039 177.300 0.002 0.000 1.281 14 P CA -0.439 62.690 63.100 0.049 0.000 0.811 14 P CB 0.849 32.639 31.700 0.150 0.000 1.154 15 D N -2.436 117.931 120.400 -0.055 0.000 2.735 15 D HA -0.116 4.524 4.640 0.000 0.000 0.235 15 D C -2.029 174.312 176.300 0.068 0.000 1.175 15 D CA 0.422 54.330 54.000 -0.153 0.000 0.683 15 D CB -1.604 39.015 40.800 -0.301 0.000 1.008 15 D HN 0.311 nan 8.370 nan 0.000 0.416 16 P HA 0.126 nan 4.420 nan 0.000 0.271 16 P C -0.250 177.172 177.300 0.204 0.000 1.216 16 P CA -0.030 63.120 63.100 0.083 0.000 0.771 16 P CB 1.357 33.049 31.700 -0.013 0.000 0.864 17 S N 3.664 119.474 115.700 0.184 0.000 2.653 17 S HA 0.424 4.894 4.470 0.000 0.000 0.272 17 S C -0.372 174.352 174.600 0.206 0.000 1.221 17 S CA -0.843 57.504 58.200 0.245 0.000 1.149 17 S CB -0.500 62.872 63.200 0.287 0.000 1.029 17 S HN 0.400 nan 8.310 nan 0.000 0.481 18 I N 4.414 125.120 120.570 0.226 0.000 2.581 18 I HA 0.582 4.752 4.170 0.000 0.000 0.288 18 I C -0.440 175.883 176.117 0.343 0.000 1.047 18 I CA -0.208 61.258 61.300 0.277 0.000 1.374 18 I CB 0.823 38.986 38.000 0.272 0.000 1.423 18 I HN 0.759 nan 8.210 nan 0.000 0.549 19 C N 8.022 127.576 119.300 0.422 0.000 2.642 19 C HA 0.481 4.941 4.460 0.000 0.000 0.344 19 C C -0.565 174.698 174.990 0.455 0.000 1.110 19 C CA -0.702 58.585 59.018 0.449 0.000 1.298 19 C CB 1.183 29.210 27.740 0.478 0.000 1.827 19 C HN 0.949 nan 8.230 nan 0.000 0.467 20 R N 4.346 125.041 120.500 0.326 0.000 2.294 20 R HA 0.735 5.075 4.340 0.000 0.000 0.319 20 R C -1.414 174.886 176.300 0.001 0.000 0.984 20 R CA -0.276 55.864 56.100 0.067 0.000 0.861 20 R CB 1.205 31.575 30.300 0.117 0.000 1.104 20 R HN 0.665 nan 8.270 nan 0.000 0.451 21 V N 5.685 125.512 119.914 -0.145 0.000 2.340 21 V HA 0.396 4.516 4.120 0.000 0.000 0.277 21 V C 0.899 176.816 176.094 -0.295 0.000 1.017 21 V CA 0.192 62.337 62.300 -0.258 0.000 0.820 21 V CB 0.612 32.228 31.823 -0.345 0.000 1.028 21 V HN 1.180 nan 8.190 nan 0.000 0.436 22 G N 5.119 113.761 108.800 -0.263 0.000 2.557 22 G HA2 -0.295 3.665 3.960 0.000 0.000 0.292 22 G HA3 -0.295 3.665 3.960 0.000 0.000 0.292 22 G C 0.424 175.080 174.900 -0.407 0.000 1.162 22 G CA 0.580 45.525 45.100 -0.260 0.000 0.964 22 G HN 0.942 nan 8.290 nan 0.000 0.541 23 D N 1.423 121.523 120.400 -0.499 0.000 2.427 23 D HA 0.310 4.950 4.640 0.000 0.000 0.224 23 D C -0.349 175.646 176.300 -0.508 0.000 1.157 23 D CA 0.114 53.694 54.000 -0.700 0.000 0.828 23 D CB 0.095 40.374 40.800 -0.868 0.000 0.974 23 D HN 0.301 nan 8.370 nan 0.000 0.498 24 D N 0.414 120.453 120.400 -0.601 0.000 2.278 24 D HA 0.240 4.880 4.640 0.000 0.000 0.245 24 D C -0.850 174.916 176.300 -0.890 0.000 1.052 24 D CA -0.374 53.328 54.000 -0.496 0.000 0.834 24 D CB 1.224 41.914 40.800 -0.184 0.000 1.194 24 D HN 0.068 nan 8.370 nan 0.000 0.481 25 Y N 1.365 121.423 120.300 -0.404 0.000 2.364 25 Y HA 0.384 4.934 4.550 0.000 0.000 0.340 25 Y C -0.507 175.228 175.900 -0.276 0.000 0.975 25 Y CA -0.850 57.114 58.100 -0.227 0.000 1.089 25 Y CB 1.206 39.625 38.460 -0.067 0.000 1.192 25 Y HN 0.218 nan 8.280 nan 0.000 0.454 26 Y N 3.062 123.653 120.300 0.484 0.000 2.446 26 Y HA 0.672 5.223 4.550 0.000 0.000 0.345 26 Y C -0.546 175.574 175.900 0.367 0.000 0.984 26 Y CA -1.220 57.143 58.100 0.439 0.000 1.058 26 Y CB 1.643 40.273 38.460 0.284 0.000 1.220 26 Y HN 0.393 nan 8.280 nan 0.000 0.455 27 I N 2.696 123.501 120.570 0.391 0.000 2.418 27 I HA 0.609 4.780 4.170 0.000 0.000 0.287 27 I C -0.521 175.685 176.117 0.148 0.000 1.008 27 I CA -0.817 60.559 61.300 0.126 0.000 1.104 27 I CB 1.587 39.428 38.000 -0.265 0.000 1.264 27 I HN 0.745 nan 8.210 nan 0.000 0.438 28 A N 6.991 129.885 122.820 0.123 0.000 2.274 28 A HA 0.747 5.067 4.320 0.000 0.000 0.309 28 A C -0.267 177.348 177.584 0.053 0.000 1.226 28 A CA -0.465 51.615 52.037 0.072 0.000 0.853 28 A CB 0.692 19.721 19.000 0.047 0.000 1.146 28 A HN 0.579 nan 8.150 nan 0.000 0.518 29 V N 1.046 120.976 119.914 0.026 0.000 2.919 29 V HA 0.853 4.973 4.120 0.000 0.000 0.316 29 V C 0.305 176.367 176.094 -0.052 0.000 1.077 29 V CA -0.363 61.933 62.300 -0.007 0.000 0.977 29 V CB 1.333 33.144 31.823 -0.020 0.000 1.039 29 V HN 1.093 nan 8.190 nan 0.000 0.441 30 S N 1.182 116.849 115.700 -0.055 0.000 2.592 30 S HA 0.497 4.967 4.470 0.000 0.000 0.271 30 S C 0.691 175.254 174.600 -0.061 0.000 1.326 30 S CA 0.233 58.370 58.200 -0.105 0.000 1.024 30 S CB 1.066 64.140 63.200 -0.209 0.000 0.921 30 S HN 1.451 nan 8.310 nan 0.000 0.527 31 T N -2.456 112.099 114.554 0.003 0.000 3.041 31 T HA 0.327 4.678 4.350 0.000 0.000 0.276 31 T C 0.478 175.563 174.700 0.642 0.000 0.948 31 T CA -0.187 62.079 62.100 0.275 0.000 0.885 31 T CB -0.819 68.106 68.868 0.095 0.000 1.175 31 T HN 0.549 nan 8.240 nan 0.000 0.529 32 F N 2.711 122.885 119.950 0.373 0.000 2.426 32 F HA -0.351 4.176 4.527 0.000 0.000 0.283 32 F C 1.884 177.831 175.800 0.245 0.000 1.467 32 F CA 2.039 60.245 58.000 0.343 0.000 1.793 32 F CB -1.187 38.001 39.000 0.313 0.000 1.994 32 F HN 0.326 nan 8.300 nan 0.000 0.187 33 E N 0.402 120.796 120.200 0.323 0.000 2.442 33 E HA -0.029 4.321 4.350 0.000 0.000 0.195 33 E C 0.109 176.676 176.600 -0.055 0.000 1.030 33 E CA 0.548 56.968 56.400 0.033 0.000 0.869 33 E CB -0.337 29.261 29.700 -0.171 0.000 0.857 33 E HN 0.526 nan 8.360 nan 0.000 0.505 34 W N 1.132 122.499 121.300 0.112 0.000 2.272 34 W HA 0.362 5.022 4.660 0.000 0.000 0.318 34 W C -0.188 176.388 176.519 0.095 0.000 1.255 34 W CA -0.671 56.699 57.345 0.041 0.000 1.200 34 W CB 0.437 29.919 29.460 0.035 0.000 1.170 34 W HN -0.113 nan 8.180 nan 0.000 0.549 35 F N 6.326 126.373 119.950 0.162 0.000 2.508 35 F HA 0.554 5.081 4.527 0.000 0.000 0.325 35 F C -1.932 173.904 175.800 0.061 0.000 1.090 35 F CA -3.093 54.942 58.000 0.058 0.000 0.945 35 F CB 1.236 40.227 39.000 -0.014 0.000 1.156 35 F HN 0.075 nan 8.300 nan 0.000 0.463 36 P HA 0.256 nan 4.420 nan 0.000 0.276 36 P C -0.661 176.270 177.300 -0.616 0.000 1.261 36 P CA -0.339 61.986 63.100 -1.292 0.000 0.800 36 P CB 0.824 31.931 31.700 -0.987 0.000 1.066 37 G N -0.095 108.319 108.800 -0.642 0.000 2.380 37 G HA2 0.456 4.416 3.960 0.000 0.000 0.262 37 G HA3 0.456 4.416 3.960 0.000 0.000 0.262 37 G C -0.557 174.107 174.900 -0.393 0.000 1.243 37 G CA -0.321 44.541 45.100 -0.396 0.000 0.865 37 G HN 0.453 nan 8.290 nan 0.000 0.513 38 V N 1.078 120.825 119.914 -0.279 0.000 3.478 38 V HA -0.191 3.929 4.120 0.000 0.000 0.498 38 V C 0.062 176.014 176.094 -0.236 0.000 0.682 38 V CA 0.254 62.402 62.300 -0.253 0.000 2.047 38 V CB -0.737 30.896 31.823 -0.316 0.000 2.481 38 V HN 1.100 nan 8.190 nan 0.000 0.507 39 R N 4.003 124.410 120.500 -0.154 0.000 2.437 39 R HA 0.798 5.138 4.340 0.000 0.000 0.310 39 R C -0.655 175.598 176.300 -0.078 0.000 0.955 39 R CA -0.740 55.276 56.100 -0.141 0.000 0.851 39 R CB 1.983 32.254 30.300 -0.047 0.000 1.161 39 R HN 0.655 nan 8.270 nan 0.000 0.446 40 I N 3.595 124.058 120.570 -0.177 0.000 2.362 40 I HA 0.304 4.475 4.170 0.000 0.000 0.289 40 I C -0.894 175.173 176.117 -0.084 0.000 0.994 40 I CA -0.785 60.489 61.300 -0.044 0.000 1.158 40 I CB 1.036 39.001 38.000 -0.058 0.000 1.315 40 I HN 0.418 nan 8.210 nan 0.000 0.451 41 Y N 4.686 125.053 120.300 0.112 0.000 2.387 41 Y HA 0.396 4.946 4.550 0.000 0.000 0.336 41 Y C 0.231 176.421 175.900 0.484 0.000 1.067 41 Y CA -0.503 57.732 58.100 0.226 0.000 1.114 41 Y CB 1.095 39.646 38.460 0.151 0.000 1.208 41 Y HN 0.468 nan 8.280 nan 0.000 0.458 42 H N 1.458 120.755 119.070 0.379 0.000 2.492 42 H HA 0.655 5.211 4.556 0.000 0.000 0.345 42 H C -1.400 173.899 175.328 -0.047 0.000 1.136 42 H CA -0.314 55.808 56.048 0.123 0.000 1.202 42 H CB 2.089 31.814 29.762 -0.063 0.000 1.524 42 H HN 0.657 nan 8.280 nan 0.000 0.506 43 S N 2.985 118.105 115.700 -0.966 0.000 2.564 43 S HA 0.288 4.759 4.470 0.000 0.000 0.274 43 S C 0.199 174.384 174.600 -0.692 0.000 1.124 43 S CA -0.758 56.843 58.200 -0.998 0.000 0.869 43 S CB 1.664 63.633 63.200 -2.052 0.000 1.105 43 S HN 0.713 nan 8.310 nan 0.000 0.472 44 K N 1.484 121.701 120.400 -0.306 0.000 2.276 44 K HA 0.142 4.462 4.320 0.000 0.000 0.198 44 K C 0.565 177.085 176.600 -0.134 0.000 1.052 44 K CA 1.167 57.376 56.287 -0.131 0.000 0.984 44 K CB -0.034 32.430 32.500 -0.061 0.000 0.836 44 K HN 0.810 nan 8.250 nan 0.000 0.490 45 D N -1.123 119.098 120.400 -0.299 0.000 2.479 45 D HA 0.075 4.715 4.640 0.000 0.000 0.216 45 D C 0.861 176.927 176.300 -0.390 0.000 1.110 45 D CA -0.115 53.713 54.000 -0.287 0.000 0.841 45 D CB 0.138 40.784 40.800 -0.257 0.000 1.040 45 D HN 0.050 nan 8.370 nan 0.000 0.505 46 L N -1.402 119.486 121.223 -0.557 0.000 4.892 46 L HA -0.300 4.041 4.340 0.000 0.000 0.403 46 L C 1.551 178.354 176.870 -0.111 0.000 0.913 46 L CA 1.271 55.865 54.840 -0.411 0.000 1.653 46 L CB -1.399 40.421 42.059 -0.399 0.000 1.780 46 L HN 0.195 nan 8.230 nan 0.000 0.597 47 K N 0.722 120.977 120.400 -0.242 0.000 2.121 47 K HA 0.122 4.442 4.320 0.000 0.000 0.203 47 K C 0.720 177.289 176.600 -0.053 0.000 1.041 47 K CA 0.624 56.872 56.287 -0.064 0.000 0.969 47 K CB 0.339 32.781 32.500 -0.096 0.000 0.799 47 K HN 0.258 nan 8.250 nan 0.000 0.456 48 N N 0.590 119.136 118.700 -0.257 0.000 2.422 48 N HA 0.101 4.841 4.740 0.000 0.000 0.266 48 N C -1.526 173.970 175.510 -0.023 0.000 1.007 48 N CA -0.134 52.876 53.050 -0.067 0.000 0.941 48 N CB 0.886 39.258 38.487 -0.192 0.000 1.115 48 N HN 0.132 nan 8.380 nan 0.000 0.492 49 W N 1.169 122.660 121.300 0.318 0.000 2.666 49 W HA 0.477 5.138 4.660 0.000 0.000 0.334 49 W C 0.522 177.181 176.519 0.234 0.000 1.051 49 W CA -0.802 56.690 57.345 0.245 0.000 1.224 49 W CB 1.875 31.363 29.460 0.046 0.000 1.405 49 W HN 0.109 nan 8.180 nan 0.000 0.513 50 R N 2.703 123.355 120.500 0.254 0.000 2.628 50 R HA 0.513 4.853 4.340 0.000 0.000 0.288 50 R C -1.435 174.849 176.300 -0.027 0.000 0.980 50 R CA -1.166 54.921 56.100 -0.023 0.000 0.891 50 R CB 1.753 31.622 30.300 -0.717 0.000 1.188 50 R HN 0.583 nan 8.270 nan 0.000 0.450 51 L N 5.589 126.687 121.223 -0.208 0.000 2.360 51 L HA 0.159 4.499 4.340 0.000 0.000 0.276 51 L C 0.362 177.082 176.870 -0.250 0.000 1.121 51 L CA 0.539 55.023 54.840 -0.592 0.000 0.845 51 L CB 1.531 43.062 42.059 -0.880 0.000 1.143 51 L HN 0.626 nan 8.230 nan 0.000 0.452 52 V N 1.863 121.645 119.914 -0.219 0.000 3.426 52 V HA 0.779 4.899 4.120 0.000 0.000 0.279 52 V C 0.321 176.358 176.094 -0.095 0.000 1.544 52 V CA 0.437 62.672 62.300 -0.109 0.000 1.017 52 V CB -0.227 31.555 31.823 -0.070 0.000 0.821 52 V HN 0.900 nan 8.190 nan 0.000 0.432 53 A N 0.685 123.423 122.820 -0.137 0.000 2.549 53 A HA 0.906 5.226 4.320 0.000 0.000 0.297 53 A C -0.591 176.878 177.584 -0.191 0.000 1.061 53 A CA -0.804 51.165 52.037 -0.112 0.000 0.690 53 A CB 1.584 20.553 19.000 -0.052 0.000 1.287 53 A HN 0.300 nan 8.150 nan 0.000 0.402 54 R N 2.190 122.577 120.500 -0.188 0.000 2.687 54 R HA 0.256 4.596 4.340 0.000 0.000 0.264 54 R C -2.272 173.837 176.300 -0.319 0.000 1.715 54 R CA -1.380 54.564 56.100 -0.259 0.000 1.633 54 R CB 1.510 31.682 30.300 -0.214 0.000 1.353 54 R HN 0.533 nan 8.270 nan 0.000 0.653 55 P HA -0.125 nan 4.420 nan 0.000 0.219 55 P C 0.216 177.208 177.300 -0.513 0.000 1.150 55 P CA 0.958 63.651 63.100 -0.680 0.000 0.814 55 P CB 0.422 31.219 31.700 -1.506 0.000 0.787 56 L N 1.574 122.477 121.223 -0.533 0.000 2.397 56 L HA 0.230 4.570 4.340 0.000 0.000 0.263 56 L C 0.740 177.327 176.870 -0.471 0.000 1.136 56 L CA -0.298 54.256 54.840 -0.476 0.000 1.019 56 L CB -0.409 41.287 42.059 -0.605 0.000 1.352 56 L HN 0.006 nan 8.230 nan 0.000 0.420 57 N N 0.605 119.146 118.700 -0.265 0.000 2.159 57 N HA 0.094 4.835 4.740 0.000 0.000 0.217 57 N C 0.224 175.833 175.510 0.165 0.000 1.223 57 N CA -0.389 52.563 53.050 -0.163 0.000 0.896 57 N CB 0.566 38.980 38.487 -0.121 0.000 1.064 57 N HN 0.303 nan 8.380 nan 0.000 0.518 58 R N 0.033 120.607 120.500 0.123 0.000 2.589 58 R HA 0.336 4.677 4.340 0.000 0.000 0.293 58 R C 0.290 176.676 176.300 0.142 0.000 0.963 58 R CA -0.951 55.229 56.100 0.133 0.000 0.905 58 R CB 1.414 31.753 30.300 0.065 0.000 1.144 58 R HN -0.089 nan 8.270 nan 0.000 0.459 59 L N 1.585 122.864 121.223 0.092 0.000 2.127 59 L HA -0.202 4.138 4.340 0.000 0.000 0.211 59 L C 2.356 179.241 176.870 0.025 0.000 1.089 59 L CA 1.950 56.815 54.840 0.041 0.000 0.757 59 L CB -1.147 40.904 42.059 -0.013 0.000 0.899 59 L HN 0.765 nan 8.230 nan 0.000 0.434 60 S N -1.652 114.062 115.700 0.022 0.000 2.419 60 S HA -0.214 4.257 4.470 0.000 0.000 0.233 60 S C 1.791 176.387 174.600 -0.007 0.000 1.016 60 S CA 1.044 59.249 58.200 0.007 0.000 0.974 60 S CB -0.209 63.001 63.200 0.017 0.000 0.786 60 S HN 0.589 nan 8.310 nan 0.000 0.492 61 Q N -0.450 119.355 119.800 0.009 0.000 2.259 61 Q HA 0.435 4.775 4.340 0.000 0.000 0.201 61 Q C -0.527 175.465 176.000 -0.014 0.000 0.938 61 Q CA 0.358 56.160 55.803 -0.001 0.000 0.872 61 Q CB 0.350 29.076 28.738 -0.020 0.000 0.971 61 Q HN 0.470 nan 8.270 nan 0.000 0.494 62 L N 1.312 122.551 121.223 0.027 0.000 2.620 62 L HA 0.385 4.725 4.340 0.000 0.000 0.261 62 L C -1.945 175.003 176.870 0.130 0.000 0.978 62 L CA -0.339 54.546 54.840 0.075 0.000 0.897 62 L CB 1.724 43.802 42.059 0.032 0.000 1.207 62 L HN -0.114 nan 8.230 nan 0.000 0.425 63 N N 5.438 124.177 118.700 0.065 0.000 2.626 63 N HA 0.384 5.124 4.740 0.000 0.000 0.242 63 N C -0.129 175.395 175.510 0.023 0.000 1.005 63 N CA -0.238 52.828 53.050 0.027 0.000 0.905 63 N CB 0.909 39.396 38.487 -0.000 0.000 1.128 63 N HN 0.719 nan 8.380 nan 0.000 0.512 64 M N 2.562 122.167 119.600 0.007 0.000 2.419 64 M HA 0.247 4.728 4.480 0.000 0.000 0.252 64 M C 0.606 176.854 176.300 -0.085 0.000 1.143 64 M CA -0.450 54.848 55.300 -0.004 0.000 0.985 64 M CB 0.379 33.006 32.600 0.046 0.000 1.489 64 M HN 0.423 nan 8.290 nan 0.000 0.484 65 I N 1.172 121.681 120.570 -0.102 0.000 2.752 65 I HA -0.011 4.159 4.170 0.000 0.000 0.289 65 I C 1.263 177.219 176.117 -0.269 0.000 1.197 65 I CA 1.420 62.624 61.300 -0.159 0.000 1.432 65 I CB 0.459 38.425 38.000 -0.056 0.000 1.359 65 I HN 0.662 nan 8.210 nan 0.000 0.571 66 G N 4.051 112.474 108.800 -0.628 0.000 2.179 66 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 66 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 66 G C 0.299 174.956 174.900 -0.406 0.000 0.977 66 G CA 0.119 44.684 45.100 -0.891 0.000 0.641 66 G HN 0.633 nan 8.290 nan 0.000 0.533 67 N N 2.250 120.801 118.700 -0.248 0.000 2.441 67 N HA 0.399 5.139 4.740 0.000 0.000 0.251 67 N C -1.700 173.748 175.510 -0.103 0.000 1.242 67 N CA -0.823 52.159 53.050 -0.112 0.000 0.898 67 N CB 0.834 39.294 38.487 -0.044 0.000 1.100 67 N HN 0.253 nan 8.380 nan 0.000 0.443 68 P HA 0.041 nan 4.420 nan 0.000 0.272 68 P C -0.853 176.458 177.300 0.018 0.000 1.230 68 P CA -0.202 62.895 63.100 -0.005 0.000 0.788 68 P CB 0.519 32.242 31.700 0.039 0.000 0.949 69 D N 0.799 121.197 120.400 -0.003 0.000 2.533 69 D HA -0.017 4.623 4.640 0.000 0.000 0.236 69 D C 0.846 177.174 176.300 0.046 0.000 1.137 69 D CA 0.954 54.947 54.000 -0.012 0.000 0.867 69 D CB -0.239 40.540 40.800 -0.035 0.000 1.170 69 D HN 0.311 nan 8.370 nan 0.000 0.474 70 S N -0.207 115.545 115.700 0.086 0.000 3.261 70 S HA -0.136 4.334 4.470 0.000 0.000 0.287 70 S C 0.925 175.906 174.600 0.634 0.000 1.281 70 S CA 0.801 59.123 58.200 0.204 0.000 1.053 70 S CB -1.116 62.008 63.200 -0.127 0.000 1.251 70 S HN 0.771 nan 8.310 nan 0.000 0.659 71 G N 0.090 109.182 108.800 0.487 0.000 2.504 71 G HA2 0.661 4.621 3.960 0.000 0.000 0.257 71 G HA3 0.661 4.621 3.960 0.000 0.000 0.257 71 G C 0.917 176.124 174.900 0.511 0.000 1.451 71 G CA 0.364 45.769 45.100 0.507 0.000 1.059 71 G HN 1.550 nan 8.290 nan 0.000 0.550 72 G N -2.066 106.893 108.800 0.264 0.000 2.509 72 G HA2 -0.140 3.821 3.960 0.000 0.000 0.259 72 G HA3 -0.140 3.821 3.960 0.000 0.000 0.259 72 G C 0.029 175.057 174.900 0.212 0.000 1.169 72 G CA 0.099 45.327 45.100 0.212 0.000 0.953 72 G HN 1.455 nan 8.290 nan 0.000 0.563 73 V N 1.752 121.737 119.914 0.119 0.000 2.364 73 V HA 0.346 4.466 4.120 0.000 0.000 0.252 73 V C 0.646 176.572 176.094 -0.279 0.000 1.075 73 V CA 0.061 62.370 62.300 0.016 0.000 1.033 73 V CB -0.521 31.279 31.823 -0.038 0.000 1.116 73 V HN 0.454 nan 8.190 nan 0.000 0.488 74 W N 2.288 123.299 121.300 -0.482 0.000 1.738 74 W HA 0.545 5.205 4.660 0.000 0.000 0.433 74 W C 1.017 177.364 176.519 -0.287 0.000 1.942 74 W CA -0.782 56.209 57.345 -0.589 0.000 2.155 74 W CB 0.085 29.404 29.460 -0.235 0.000 1.489 74 W HN 0.539 nan 8.180 nan 0.000 0.768 75 A N 3.937 126.817 122.820 0.100 0.000 2.581 75 A HA 0.082 4.402 4.320 0.000 0.000 0.257 75 A C -2.013 175.706 177.584 0.225 0.000 1.022 75 A CA -0.219 51.898 52.037 0.134 0.000 0.812 75 A CB -1.456 17.682 19.000 0.231 0.000 0.918 75 A HN 0.206 nan 8.150 nan 0.000 0.516 76 P HA 0.413 nan 4.420 nan 0.000 0.287 76 P C -1.086 176.419 177.300 0.343 0.000 1.279 76 P CA -0.327 62.916 63.100 0.239 0.000 0.867 76 P CB 1.302 33.075 31.700 0.121 0.000 1.127 77 H N 1.016 120.236 119.070 0.250 0.000 2.646 77 H HA 0.514 5.070 4.556 0.000 0.000 0.328 77 H C -1.380 174.112 175.328 0.273 0.000 0.998 77 H CA -0.726 55.491 56.048 0.281 0.000 1.225 77 H CB 0.383 30.327 29.762 0.304 0.000 1.457 77 H HN 0.131 nan 8.280 nan 0.000 0.505 78 L N 5.130 126.241 121.223 -0.186 0.000 2.264 78 L HA 0.521 4.861 4.340 0.000 0.000 0.289 78 L C -0.575 176.212 176.870 -0.138 0.000 1.044 78 L CA 0.142 54.953 54.840 -0.048 0.000 0.807 78 L CB 0.550 42.678 42.059 0.114 0.000 1.192 78 L HN 0.820 nan 8.230 nan 0.000 0.425 79 S N 3.610 119.418 115.700 0.179 0.000 2.651 79 S HA 0.640 5.111 4.470 0.000 0.000 0.279 79 S C -1.312 173.668 174.600 0.634 0.000 1.148 79 S CA -0.732 57.706 58.200 0.396 0.000 0.837 79 S CB 1.451 64.913 63.200 0.437 0.000 1.138 79 S HN 0.475 nan 8.310 nan 0.000 0.478 80 Y N 0.505 121.008 120.300 0.338 0.000 2.373 80 Y HA 0.718 5.268 4.550 0.000 0.000 0.336 80 Y C -0.562 175.321 175.900 -0.029 0.000 0.979 80 Y CA 0.015 58.182 58.100 0.110 0.000 1.080 80 Y CB 1.906 40.290 38.460 -0.127 0.000 1.190 80 Y HN 1.062 nan 8.280 nan 0.000 0.446 81 S N 3.998 119.424 115.700 -0.457 0.000 2.556 81 S HA 0.367 4.837 4.470 0.000 0.000 0.280 81 S C -1.801 172.654 174.600 -0.241 0.000 1.141 81 S CA -0.569 57.348 58.200 -0.472 0.000 0.883 81 S CB 0.714 63.240 63.200 -1.125 0.000 1.103 81 S HN 0.808 nan 8.310 nan 0.000 0.453 82 D N 2.289 122.556 120.400 -0.222 0.000 2.699 82 D HA -0.132 4.508 4.640 0.000 0.000 0.239 82 D C 0.895 177.079 176.300 -0.194 0.000 1.136 82 D CA 2.183 56.117 54.000 -0.109 0.000 0.668 82 D CB -1.678 39.148 40.800 0.043 0.000 1.060 82 D HN 1.655 nan 8.370 nan 0.000 0.429 83 G N -0.283 108.313 108.800 -0.340 0.000 2.155 83 G HA2 -0.362 3.598 3.960 0.000 0.000 0.257 83 G HA3 -0.362 3.598 3.960 0.000 0.000 0.257 83 G C 0.240 174.847 174.900 -0.489 0.000 0.983 83 G CA 1.202 46.110 45.100 -0.319 0.000 0.676 83 G HN 0.884 nan 8.290 nan 0.000 0.528 84 K N -1.399 118.504 120.400 -0.828 0.000 2.536 84 K HA 0.736 5.056 4.320 0.000 0.000 0.269 84 K C -0.873 175.239 176.600 -0.813 0.000 0.965 84 K CA -1.409 54.439 56.287 -0.731 0.000 0.860 84 K CB 1.133 33.266 32.500 -0.612 0.000 1.423 84 K HN -0.038 nan 8.250 nan 0.000 0.438 85 F N 0.959 120.710 119.950 -0.332 0.000 2.412 85 F HA 0.342 4.870 4.527 0.000 0.000 0.348 85 F C -0.521 175.223 175.800 -0.094 0.000 1.102 85 F CA 0.092 58.089 58.000 -0.005 0.000 1.196 85 F CB 0.664 39.706 39.000 0.070 0.000 1.144 85 F HN 0.363 nan 8.300 nan 0.000 0.541 86 W N 5.577 127.115 121.300 0.398 0.000 2.417 86 W HA 0.602 5.262 4.660 0.000 0.000 0.315 86 W C -1.247 175.485 176.519 0.355 0.000 1.045 86 W CA -0.794 56.764 57.345 0.355 0.000 1.221 86 W CB 1.211 30.858 29.460 0.311 0.000 1.309 86 W HN 0.173 nan 8.180 nan 0.000 0.453 87 L N 5.973 127.502 121.223 0.509 0.000 2.319 87 L HA 0.619 4.959 4.340 0.000 0.000 0.281 87 L C -1.020 176.051 176.870 0.336 0.000 1.005 87 L CA -0.674 54.345 54.840 0.298 0.000 0.828 87 L CB 0.454 42.498 42.059 -0.025 0.000 1.227 87 L HN 0.205 nan 8.230 nan 0.000 0.415 88 I N 5.942 126.707 120.570 0.324 0.000 2.460 88 I HA 0.491 4.661 4.170 0.000 0.000 0.298 88 I C -0.508 175.815 176.117 0.342 0.000 0.989 88 I CA -0.575 60.893 61.300 0.279 0.000 1.173 88 I CB 1.116 39.255 38.000 0.233 0.000 1.338 88 I HN 0.744 nan 8.210 nan 0.000 0.456 89 Y N 1.474 121.863 120.300 0.149 0.000 2.609 89 Y HA 0.731 5.281 4.550 0.000 0.000 0.336 89 Y C -0.972 175.029 175.900 0.168 0.000 1.129 89 Y CA -1.031 57.151 58.100 0.138 0.000 1.040 89 Y CB 1.189 39.699 38.460 0.083 0.000 1.310 89 Y HN 0.441 nan 8.280 nan 0.000 0.460 90 T N 1.644 116.339 114.554 0.236 0.000 2.829 90 T HA 0.301 4.652 4.350 0.000 0.000 0.280 90 T C -1.550 173.280 174.700 0.217 0.000 0.999 90 T CA -0.571 61.597 62.100 0.115 0.000 0.983 90 T CB 1.419 70.294 68.868 0.011 0.000 0.968 90 T HN 0.672 nan 8.240 nan 0.000 0.446 91 D N 2.792 123.336 120.400 0.239 0.000 2.467 91 D HA 0.308 4.948 4.640 0.000 0.000 0.220 91 D C -0.444 175.843 176.300 -0.022 0.000 1.103 91 D CA -0.493 53.628 54.000 0.200 0.000 0.886 91 D CB 0.440 41.454 40.800 0.357 0.000 1.025 91 D HN 0.185 nan 8.370 nan 0.000 0.514 92 V N 5.693 125.489 119.914 -0.197 0.000 2.488 92 V HA 0.151 4.271 4.120 0.000 0.000 0.277 92 V C 1.360 177.339 176.094 -0.191 0.000 1.046 92 V CA -0.238 61.815 62.300 -0.411 0.000 0.986 92 V CB 1.385 32.588 31.823 -1.034 0.000 0.989 92 V HN 0.447 nan 8.190 nan 0.000 0.475 93 K N 3.206 123.486 120.400 -0.199 0.000 2.276 93 K HA 0.248 4.568 4.320 0.000 0.000 0.198 93 K C 0.079 176.634 176.600 -0.075 0.000 1.052 93 K CA 0.632 56.861 56.287 -0.096 0.000 0.984 93 K CB 0.660 33.114 32.500 -0.076 0.000 0.836 93 K HN 0.454 nan 8.250 nan 0.000 0.490 94 V N 2.408 122.251 119.914 -0.118 0.000 2.448 94 V HA 0.171 4.291 4.120 0.000 0.000 0.295 94 V C 0.546 176.610 176.094 -0.050 0.000 1.025 94 V CA -0.613 61.654 62.300 -0.055 0.000 0.859 94 V CB 1.851 33.650 31.823 -0.039 0.000 0.988 94 V HN 0.045 nan 8.190 nan 0.000 0.431 95 V N 0.834 120.782 119.914 0.057 0.000 3.253 95 V HA 0.567 4.687 4.120 0.000 0.000 0.320 95 V C 0.170 176.364 176.094 0.166 0.000 1.442 95 V CA 0.166 62.560 62.300 0.156 0.000 1.097 95 V CB -0.215 31.782 31.823 0.290 0.000 1.008 95 V HN 0.840 nan 8.190 nan 0.000 0.463 96 E N 0.105 120.387 120.200 0.137 0.000 2.366 96 E HA 0.647 4.997 4.350 0.000 0.000 0.278 96 E C 0.043 176.753 176.600 0.183 0.000 0.923 96 E CA -0.250 56.244 56.400 0.156 0.000 0.761 96 E CB 2.292 32.064 29.700 0.119 0.000 1.231 96 E HN 0.591 nan 8.360 nan 0.000 0.443 97 G N 1.251 110.173 108.800 0.202 0.000 2.500 97 G HA2 -0.234 3.726 3.960 0.000 0.000 0.209 97 G HA3 -0.234 3.726 3.960 0.000 0.000 0.209 97 G C 0.316 175.357 174.900 0.234 0.000 1.283 97 G CA -0.434 44.798 45.100 0.219 0.000 0.960 97 G HN 0.408 nan 8.290 nan 0.000 0.528 98 Q N -0.809 119.078 119.800 0.145 0.000 2.167 98 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 98 Q C 1.101 177.128 176.000 0.045 0.000 0.970 98 Q CA 1.315 57.050 55.803 -0.113 0.000 0.855 98 Q CB 0.062 28.371 28.738 -0.716 0.000 0.911 98 Q HN 0.534 nan 8.270 nan 0.000 0.438 99 W N 0.314 121.799 121.300 0.307 0.000 2.415 99 W HA 0.350 5.010 4.660 0.000 0.000 0.355 99 W C 0.619 176.974 176.519 -0.273 0.000 1.161 99 W CA -0.754 56.668 57.345 0.128 0.000 1.315 99 W CB 0.794 30.251 29.460 -0.004 0.000 1.261 99 W HN -0.176 nan 8.180 nan 0.000 0.636 100 K N 1.366 121.430 120.400 -0.560 0.000 3.278 100 K HA 0.104 4.424 4.320 0.000 0.000 0.200 100 K C -0.846 175.427 176.600 -0.546 0.000 1.107 100 K CA -0.139 55.712 56.287 -0.726 0.000 0.923 100 K CB -0.443 31.248 32.500 -1.348 0.000 0.787 100 K HN 0.129 nan 8.250 nan 0.000 0.481 101 D N 0.799 121.001 120.400 -0.331 0.000 2.583 101 D HA 0.255 4.895 4.640 0.000 0.000 0.232 101 D C 0.543 176.561 176.300 -0.471 0.000 1.128 101 D CA 1.114 54.907 54.000 -0.345 0.000 0.859 101 D CB 0.961 41.618 40.800 -0.238 0.000 1.169 101 D HN 0.490 nan 8.370 nan 0.000 0.481 102 G N 0.985 109.399 108.800 -0.644 0.000 2.489 102 G HA2 0.399 4.360 3.960 0.000 0.000 0.291 102 G HA3 0.399 4.360 3.960 0.000 0.000 0.291 102 G C -1.813 172.637 174.900 -0.750 0.000 1.487 102 G CA -0.824 43.880 45.100 -0.660 0.000 0.795 102 G HN 0.454 nan 8.290 nan 0.000 0.513 103 H N 0.588 119.579 119.070 -0.132 0.000 2.771 103 H HA 0.444 5.000 4.556 0.000 0.000 0.361 103 H C -0.733 174.313 175.328 -0.470 0.000 1.108 103 H CA -0.803 55.105 56.048 -0.234 0.000 1.201 103 H CB 2.211 31.865 29.762 -0.180 0.000 1.681 103 H HN 0.363 nan 8.280 nan 0.000 0.534 104 N N 2.390 120.818 118.700 -0.453 0.000 2.421 104 N HA 0.255 4.995 4.740 0.000 0.000 0.285 104 N C -0.943 174.162 175.510 -0.676 0.000 1.027 104 N CA -0.211 52.569 53.050 -0.452 0.000 0.918 104 N CB 1.435 39.752 38.487 -0.283 0.000 1.152 104 N HN 0.432 nan 8.380 nan 0.000 0.485 105 Y N 0.360 120.420 120.300 -0.400 0.000 2.545 105 Y HA 0.492 5.042 4.550 0.000 0.000 0.348 105 Y C -0.311 175.373 175.900 -0.359 0.000 1.002 105 Y CA -1.096 56.748 58.100 -0.427 0.000 1.039 105 Y CB 1.794 39.818 38.460 -0.728 0.000 1.271 105 Y HN 0.308 nan 8.280 nan 0.000 0.467 106 L N 4.177 125.433 121.223 0.054 0.000 2.341 106 L HA 0.920 5.260 4.340 0.000 0.000 0.278 106 L C -1.132 175.886 176.870 0.248 0.000 1.005 106 L CA -0.761 54.159 54.840 0.134 0.000 0.818 106 L CB 1.424 43.513 42.059 0.049 0.000 1.259 106 L HN 0.463 nan 8.230 nan 0.000 0.418 107 V N 1.109 121.223 119.914 0.334 0.000 2.914 107 V HA 0.977 5.097 4.120 0.000 0.000 0.314 107 V C -0.301 176.021 176.094 0.381 0.000 1.084 107 V CA 0.151 62.653 62.300 0.337 0.000 0.963 107 V CB 1.657 33.695 31.823 0.359 0.000 1.025 107 V HN 0.990 nan 8.190 nan 0.000 0.432 108 T N -0.501 114.211 114.554 0.263 0.000 2.906 108 T HA 0.794 5.145 4.350 0.000 0.000 0.295 108 T C -0.800 173.795 174.700 -0.174 0.000 1.075 108 T CA -0.610 61.491 62.100 0.003 0.000 1.005 108 T CB 1.518 70.140 68.868 -0.410 0.000 1.136 108 T HN 1.515 nan 8.240 nan 0.000 0.498 109 C N 1.112 120.063 119.300 -0.582 0.000 3.171 109 C HA 0.496 4.956 4.460 0.000 0.000 0.336 109 C C 0.533 175.232 174.990 -0.484 0.000 1.198 109 C CA -0.508 58.057 59.018 -0.756 0.000 1.319 109 C CB 1.193 27.925 27.740 -1.679 0.000 1.682 109 C HN 1.048 nan 8.230 nan 0.000 0.497 110 D N 1.139 121.336 120.400 -0.338 0.000 2.264 110 D HA 0.059 4.699 4.640 0.000 0.000 0.208 110 D C 0.868 177.135 176.300 -0.055 0.000 0.966 110 D CA 1.476 55.359 54.000 -0.196 0.000 0.864 110 D CB 0.319 41.025 40.800 -0.158 0.000 0.933 110 D HN 0.678 nan 8.370 nan 0.000 0.499 111 T N -1.267 113.219 114.554 -0.114 0.000 2.883 111 T HA 0.307 4.657 4.350 0.000 0.000 0.296 111 T C 0.697 175.236 174.700 -0.268 0.000 1.117 111 T CA -0.772 61.322 62.100 -0.009 0.000 1.006 111 T CB 1.485 70.301 68.868 -0.088 0.000 1.191 111 T HN -0.267 nan 8.240 nan 0.000 0.508 112 I N 1.493 121.853 120.570 -0.351 0.000 2.286 112 I HA 0.070 4.240 4.170 0.000 0.000 0.245 112 I C 1.109 177.138 176.117 -0.148 0.000 1.104 112 I CA 1.602 62.515 61.300 -0.645 0.000 1.397 112 I CB 0.047 37.516 38.000 -0.885 0.000 1.072 112 I HN 0.775 nan 8.210 nan 0.000 0.417 113 D N -0.833 119.494 120.400 -0.122 0.000 2.525 113 D HA 0.244 4.884 4.640 0.000 0.000 0.229 113 D C 0.835 177.111 176.300 -0.040 0.000 1.202 113 D CA -0.063 53.929 54.000 -0.013 0.000 0.828 113 D CB -0.718 40.050 40.800 -0.052 0.000 1.008 113 D HN 0.229 nan 8.370 nan 0.000 0.493 114 G N -0.117 108.586 108.800 -0.162 0.000 2.509 114 G HA2 0.510 4.470 3.960 0.000 0.000 0.269 114 G HA3 0.510 4.470 3.960 0.000 0.000 0.269 114 G C -0.416 174.428 174.900 -0.093 0.000 1.416 114 G CA -0.625 44.372 45.100 -0.172 0.000 1.052 114 G HN 0.315 nan 8.290 nan 0.000 0.542 115 A N -0.739 122.027 122.820 -0.091 0.000 2.316 115 A HA 0.516 4.836 4.320 0.000 0.000 0.311 115 A C -0.786 176.787 177.584 -0.019 0.000 1.339 115 A CA -0.565 51.476 52.037 0.008 0.000 0.960 115 A CB -0.305 18.696 19.000 0.001 0.000 1.152 115 A HN 0.428 nan 8.150 nan 0.000 0.547 116 W N 2.346 123.610 121.300 -0.060 0.000 2.170 116 W HA 0.364 5.024 4.660 0.000 0.000 0.336 116 W C 1.249 177.748 176.519 -0.034 0.000 1.283 116 W CA 0.550 57.863 57.345 -0.054 0.000 1.224 116 W CB 0.663 30.085 29.460 -0.064 0.000 1.132 116 W HN 0.827 nan 8.180 nan 0.000 0.571 117 S N 1.185 116.995 115.700 0.184 0.000 2.572 117 S HA 0.008 4.478 4.470 0.000 0.000 0.267 117 S C -0.019 174.665 174.600 0.139 0.000 1.361 117 S CA -0.737 57.531 58.200 0.114 0.000 1.009 117 S CB 0.498 63.744 63.200 0.077 0.000 0.888 117 S HN 0.412 nan 8.310 nan 0.000 0.553 118 D N 2.551 123.010 120.400 0.098 0.000 2.400 118 D HA 0.306 4.946 4.640 0.000 0.000 0.238 118 D C -1.933 174.441 176.300 0.123 0.000 1.157 118 D CA -0.935 53.120 54.000 0.092 0.000 0.889 118 D CB 0.194 41.033 40.800 0.065 0.000 1.199 118 D HN 0.445 nan 8.370 nan 0.000 0.436 119 P HA 0.236 nan 4.420 nan 0.000 0.275 119 P C -0.441 176.982 177.300 0.204 0.000 1.228 119 P CA -0.204 62.996 63.100 0.166 0.000 0.786 119 P CB 0.804 32.534 31.700 0.049 0.000 0.927 120 I N 2.949 123.665 120.570 0.242 0.000 2.339 120 I HA 0.188 4.358 4.170 0.000 0.000 0.290 120 I C 0.270 176.565 176.117 0.296 0.000 0.994 120 I CA -1.107 60.348 61.300 0.258 0.000 1.191 120 I CB 0.814 38.965 38.000 0.252 0.000 1.343 120 I HN 0.332 nan 8.210 nan 0.000 0.458 121 Y N 6.901 127.317 120.300 0.194 0.000 2.442 121 Y HA 0.178 4.728 4.550 0.000 0.000 0.330 121 Y C 0.076 175.990 175.900 0.024 0.000 1.129 121 Y CA 0.280 58.426 58.100 0.076 0.000 1.365 121 Y CB 0.697 39.188 38.460 0.052 0.000 1.233 121 Y HN 0.518 nan 8.280 nan 0.000 0.529 122 L N 3.850 124.599 121.223 -0.790 0.000 2.546 122 L HA 0.213 4.553 4.340 0.000 0.000 0.185 122 L C 0.023 176.393 176.870 -0.833 0.000 1.247 122 L CA 0.213 54.709 54.840 -0.574 0.000 0.848 122 L CB -0.152 41.688 42.059 -0.364 0.000 1.133 122 L HN 0.768 nan 8.230 nan 0.000 0.504 123 N N -3.170 115.005 118.700 -0.875 0.000 3.364 123 N HA 0.147 4.888 4.740 0.000 0.000 0.294 123 N C -0.634 174.710 175.510 -0.277 0.000 1.562 123 N CA -0.410 52.323 53.050 -0.528 0.000 0.862 123 N CB 1.426 39.791 38.487 -0.203 0.000 1.691 123 N HN -0.172 nan 8.380 nan 0.000 0.572 124 S N -1.181 114.488 115.700 -0.053 0.000 2.787 124 S HA 0.101 4.571 4.470 0.000 0.000 0.255 124 S C 0.876 175.397 174.600 -0.131 0.000 1.051 124 S CA 0.149 58.338 58.200 -0.018 0.000 1.124 124 S CB -0.271 63.022 63.200 0.156 0.000 1.104 124 S HN 0.675 nan 8.310 nan 0.000 0.623 125 S N 1.405 117.013 115.700 -0.154 0.000 2.474 125 S HA 0.354 4.824 4.470 0.000 0.000 0.235 125 S C 1.046 175.469 174.600 -0.296 0.000 0.997 125 S CA 0.607 58.636 58.200 -0.284 0.000 0.949 125 S CB -0.005 63.034 63.200 -0.269 0.000 0.766 125 S HN 0.683 nan 8.310 nan 0.000 0.517 126 G N 0.301 108.965 108.800 -0.226 0.000 2.340 126 G HA2 0.399 4.359 3.960 0.000 0.000 0.300 126 G HA3 0.399 4.359 3.960 0.000 0.000 0.300 126 G C -0.538 174.212 174.900 -0.252 0.000 1.488 126 G CA -0.725 44.200 45.100 -0.292 0.000 0.878 126 G HN 0.316 nan 8.290 nan 0.000 0.618 127 F N -0.157 119.721 119.950 -0.120 0.000 2.188 127 F HA 0.611 5.139 4.527 0.000 0.000 0.279 127 F C 1.620 177.464 175.800 0.073 0.000 1.210 127 F CA 0.099 58.070 58.000 -0.050 0.000 1.200 127 F CB -0.135 38.850 39.000 -0.025 0.000 1.552 127 F HN 1.906 nan 8.300 nan 0.000 0.507 128 G N -1.389 107.671 108.800 0.433 0.000 2.147 128 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 128 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 128 G C -2.341 172.640 174.900 0.136 0.000 1.005 128 G CA -0.247 45.035 45.100 0.304 0.000 0.713 128 G HN 0.712 nan 8.290 nan 0.000 0.515 129 P HA 0.441 nan 4.420 nan 0.000 0.271 129 P C -0.239 177.113 177.300 0.086 0.000 1.216 129 P CA 0.428 63.563 63.100 0.059 0.000 0.776 129 P CB 1.832 33.554 31.700 0.037 0.000 0.881 130 S N 2.270 117.967 115.700 -0.005 0.000 2.575 130 S HA 0.453 4.924 4.470 0.000 0.000 0.278 130 S C -1.195 173.364 174.600 -0.068 0.000 1.139 130 S CA -0.665 57.448 58.200 -0.144 0.000 0.954 130 S CB 0.509 63.564 63.200 -0.241 0.000 1.054 130 S HN 0.336 nan 8.310 nan 0.000 0.483 131 L N 5.436 126.696 121.223 0.060 0.000 2.264 131 L HA 0.637 4.977 4.340 0.000 0.000 0.289 131 L C -0.952 175.853 176.870 -0.108 0.000 1.044 131 L CA -0.312 54.509 54.840 -0.031 0.000 0.807 131 L CB 0.524 42.523 42.059 -0.100 0.000 1.192 131 L HN 0.659 nan 8.230 nan 0.000 0.425 132 F N 4.847 124.667 119.950 -0.217 0.000 2.410 132 F HA 0.395 4.922 4.527 0.000 0.000 0.349 132 F C -0.131 175.550 175.800 -0.199 0.000 1.117 132 F CA -0.325 57.590 58.000 -0.143 0.000 1.104 132 F CB 0.405 39.419 39.000 0.023 0.000 1.122 132 F HN 0.455 nan 8.300 nan 0.000 0.483 133 H N 4.825 123.547 119.070 -0.580 0.000 2.724 133 H HA 0.160 4.717 4.556 0.000 0.000 0.278 133 H C -0.331 174.519 175.328 -0.798 0.000 1.159 133 H CA -0.536 55.186 56.048 -0.543 0.000 1.254 133 H CB 0.429 29.986 29.762 -0.342 0.000 1.412 133 H HN 0.591 nan 8.280 nan 0.000 0.488 134 D N 1.315 121.430 120.400 -0.474 0.000 2.360 134 D HA -0.044 4.596 4.640 0.000 0.000 0.242 134 D C 1.319 177.610 176.300 -0.015 0.000 1.184 134 D CA -0.158 53.717 54.000 -0.208 0.000 0.930 134 D CB 1.246 42.260 40.800 0.356 0.000 1.161 134 D HN 0.410 nan 8.370 nan 0.000 0.447 135 E N -0.162 120.095 120.200 0.096 0.000 2.204 135 E HA -0.149 4.201 4.350 0.000 0.000 0.195 135 E C 0.735 177.380 176.600 0.075 0.000 0.990 135 E CA 1.125 57.575 56.400 0.084 0.000 0.821 135 E CB 0.090 29.854 29.700 0.107 0.000 0.750 135 E HN 0.459 nan 8.360 nan 0.000 0.477 136 D N -2.138 118.325 120.400 0.105 0.000 2.328 136 D HA 0.114 4.754 4.640 0.000 0.000 0.221 136 D C 1.181 177.518 176.300 0.060 0.000 1.072 136 D CA 0.625 54.678 54.000 0.089 0.000 0.850 136 D CB 0.086 40.960 40.800 0.122 0.000 0.922 136 D HN 0.177 nan 8.370 nan 0.000 0.516 137 G N 0.467 109.290 108.800 0.038 0.000 2.176 137 G HA2 -0.330 3.631 3.960 0.000 0.000 0.253 137 G HA3 -0.330 3.631 3.960 0.000 0.000 0.253 137 G C 0.304 175.194 174.900 -0.017 0.000 0.979 137 G CA -0.007 45.095 45.100 0.003 0.000 0.641 137 G HN 0.477 nan 8.290 nan 0.000 0.530 138 R N -0.097 120.404 120.500 0.002 0.000 2.560 138 R HA 0.662 5.002 4.340 0.000 0.000 0.270 138 R C -0.126 176.046 176.300 -0.213 0.000 1.074 138 R CA -0.123 55.912 56.100 -0.108 0.000 1.140 138 R CB 0.600 30.849 30.300 -0.085 0.000 1.073 138 R HN 0.133 nan 8.270 nan 0.000 0.527 139 K N 1.221 121.376 120.400 -0.409 0.000 2.316 139 K HA 0.394 4.714 4.320 0.000 0.000 0.251 139 K C -1.615 174.683 176.600 -0.503 0.000 0.934 139 K CA -0.439 55.653 56.287 -0.325 0.000 0.802 139 K CB 1.545 33.954 32.500 -0.151 0.000 1.171 139 K HN 0.375 nan 8.250 nan 0.000 0.426 140 Y N 1.648 121.995 120.300 0.079 0.000 2.406 140 Y HA 0.433 4.983 4.550 0.000 0.000 0.340 140 Y C -0.958 174.965 175.900 0.039 0.000 0.975 140 Y CA -1.014 57.144 58.100 0.097 0.000 1.056 140 Y CB 1.475 40.010 38.460 0.126 0.000 1.210 140 Y HN 0.324 nan 8.280 nan 0.000 0.448 141 L N 5.388 126.701 121.223 0.150 0.000 2.275 141 L HA 0.727 5.067 4.340 0.000 0.000 0.288 141 L C -0.618 176.271 176.870 0.030 0.000 1.046 141 L CA -0.642 54.229 54.840 0.051 0.000 0.805 141 L CB 0.827 42.890 42.059 0.006 0.000 1.193 141 L HN 0.489 nan 8.230 nan 0.000 0.426 142 V N 3.653 123.555 119.914 -0.021 0.000 2.513 142 V HA 0.760 4.880 4.120 0.000 0.000 0.299 142 V C -0.660 175.403 176.094 -0.053 0.000 1.035 142 V CA -0.545 61.719 62.300 -0.060 0.000 0.889 142 V CB 1.468 33.213 31.823 -0.130 0.000 0.988 142 V HN 0.935 nan 8.190 nan 0.000 0.440 143 N N 3.273 121.953 118.700 -0.034 0.000 2.732 143 N HA 0.496 5.237 4.740 0.000 0.000 0.259 143 N C -0.701 174.791 175.510 -0.029 0.000 1.402 143 N CA -0.915 52.112 53.050 -0.037 0.000 0.829 143 N CB 2.135 40.597 38.487 -0.042 0.000 1.495 143 N HN 0.862 nan 8.380 nan 0.000 0.511 144 M N -0.591 118.952 119.600 -0.094 0.000 2.226 144 M HA 0.390 4.870 4.480 0.000 0.000 0.324 144 M C -1.012 175.258 176.300 -0.049 0.000 1.112 144 M CA 0.048 55.287 55.300 -0.103 0.000 1.176 144 M CB 0.092 32.523 32.600 -0.282 0.000 1.430 144 M HN 0.541 nan 8.290 nan 0.000 0.462 145 Y N 2.675 122.924 120.300 -0.085 0.000 2.335 145 Y HA 0.427 4.978 4.550 0.000 0.000 0.338 145 Y C -1.509 174.365 175.900 -0.043 0.000 0.977 145 Y CA -0.561 57.522 58.100 -0.028 0.000 1.114 145 Y CB 0.972 39.476 38.460 0.074 0.000 1.182 145 Y HN 0.825 nan 8.280 nan 0.000 0.463 146 W N 7.939 128.974 121.300 -0.441 0.000 2.361 146 W HA 0.291 4.952 4.660 0.000 0.000 0.309 146 W C -1.317 175.046 176.519 -0.260 0.000 1.122 146 W CA -0.484 56.648 57.345 -0.356 0.000 1.208 146 W CB 1.492 30.741 29.460 -0.351 0.000 1.246 146 W HN 0.571 nan 8.180 nan 0.000 0.490 147 D N 4.958 124.857 120.400 -0.836 0.000 2.440 147 D HA 0.037 4.677 4.640 0.000 0.000 0.239 147 D C 1.145 176.948 176.300 -0.828 0.000 1.084 147 D CA -0.167 53.452 54.000 -0.635 0.000 0.843 147 D CB 0.728 41.289 40.800 -0.398 0.000 1.097 147 D HN 0.554 nan 8.370 nan 0.000 0.531 148 H N 2.399 121.140 119.070 -0.549 0.000 2.539 148 H HA 0.238 4.794 4.556 0.000 0.000 0.267 148 H C -0.086 174.950 175.328 -0.488 0.000 0.982 148 H CA -0.214 55.499 56.048 -0.557 0.000 1.146 148 H CB 0.261 29.561 29.762 -0.771 0.000 1.382 148 H HN 0.115 nan 8.280 nan 0.000 0.577 149 R N 0.745 120.705 120.500 -0.900 0.000 2.539 149 R HA 0.147 4.488 4.340 0.000 0.000 0.275 149 R C 1.425 177.592 176.300 -0.221 0.000 1.077 149 R CA -0.109 55.614 56.100 -0.628 0.000 1.097 149 R CB 1.442 31.305 30.300 -0.728 0.000 1.018 149 R HN -0.110 nan 8.270 nan 0.000 0.483 150 V N 1.751 121.605 119.914 -0.101 0.000 2.231 150 V HA -0.338 3.782 4.120 0.000 0.000 0.250 150 V C 1.442 177.553 176.094 0.027 0.000 1.058 150 V CA 2.410 64.696 62.300 -0.023 0.000 1.022 150 V CB -0.509 31.319 31.823 0.008 0.000 0.640 150 V HN 0.907 nan 8.190 nan 0.000 0.445 151 D N -1.700 118.756 120.400 0.094 0.000 2.378 151 D HA -0.045 4.595 4.640 0.000 0.000 0.227 151 D C 0.543 176.798 176.300 -0.074 0.000 1.012 151 D CA 0.368 54.369 54.000 0.001 0.000 0.905 151 D CB -0.552 40.205 40.800 -0.071 0.000 0.895 151 D HN 0.607 nan 8.370 nan 0.000 0.532 152 H N -1.201 117.821 119.070 -0.080 0.000 2.529 152 H HA 0.366 4.922 4.556 0.000 0.000 0.348 152 H C -0.702 174.602 175.328 -0.041 0.000 1.152 152 H CA -0.967 55.047 56.048 -0.056 0.000 1.202 152 H CB 0.972 30.676 29.762 -0.097 0.000 1.562 152 H HN -0.026 nan 8.280 nan 0.000 0.515 153 H N 4.023 123.111 119.070 0.030 0.000 2.764 153 H HA 0.080 4.636 4.556 0.000 0.000 0.341 153 H C -1.581 173.729 175.328 -0.030 0.000 1.072 153 H CA -1.679 54.373 56.048 0.005 0.000 1.444 153 H CB 1.070 30.835 29.762 0.005 0.000 1.458 153 H HN 0.466 nan 8.280 nan 0.000 0.572 154 P HA -0.077 nan 4.420 nan 0.000 0.229 154 P C -0.321 176.558 177.300 -0.702 0.000 1.160 154 P CA 0.813 63.389 63.100 -0.874 0.000 0.777 154 P CB 0.206 31.052 31.700 -1.422 0.000 0.814 155 F N -0.463 119.127 119.950 -0.600 0.000 2.541 155 F HA 0.176 4.703 4.527 0.000 0.000 0.351 155 F C 1.561 177.404 175.800 0.072 0.000 1.209 155 F CA -0.984 56.926 58.000 -0.149 0.000 1.277 155 F CB -0.296 38.706 39.000 0.004 0.000 1.632 155 F HN -0.180 nan 8.300 nan 0.000 0.619 156 Y N 2.026 122.333 120.300 0.010 0.000 2.651 156 Y HA 0.115 4.666 4.550 0.000 0.000 0.296 156 Y C 1.373 177.295 175.900 0.037 0.000 1.150 156 Y CA 0.885 59.013 58.100 0.046 0.000 1.348 156 Y CB -0.449 38.066 38.460 0.093 0.000 0.983 156 Y HN 0.590 nan 8.280 nan 0.000 0.555 157 G N -0.333 108.544 108.800 0.128 0.000 2.396 157 G HA2 -0.096 3.865 3.960 0.000 0.000 0.254 157 G HA3 -0.096 3.865 3.960 0.000 0.000 0.254 157 G C -1.466 173.494 174.900 0.100 0.000 1.248 157 G CA -0.524 44.596 45.100 0.034 0.000 1.033 157 G HN -0.027 nan 8.290 nan 0.000 0.502 158 I N 0.831 121.446 120.570 0.076 0.000 2.354 158 I HA 0.610 4.780 4.170 0.000 0.000 0.292 158 I C 0.666 176.799 176.117 0.027 0.000 0.989 158 I CA -0.881 60.456 61.300 0.061 0.000 1.188 158 I CB 0.648 38.679 38.000 0.051 0.000 1.342 158 I HN 0.592 nan 8.210 nan 0.000 0.457 159 V N 8.070 128.011 119.914 0.045 0.000 2.713 159 V HA 0.662 4.782 4.120 0.000 0.000 0.307 159 V C -0.826 175.264 176.094 -0.007 0.000 1.052 159 V CA -0.619 61.701 62.300 0.032 0.000 0.967 159 V CB 2.564 34.469 31.823 0.137 0.000 1.019 159 V HN 0.652 nan 8.190 nan 0.000 0.459 160 L N 4.891 126.100 121.223 -0.024 0.000 2.455 160 L HA 0.688 5.028 4.340 0.000 0.000 0.264 160 L C -0.983 175.917 176.870 0.050 0.000 0.968 160 L CA -0.031 54.775 54.840 -0.056 0.000 0.827 160 L CB 1.890 43.791 42.059 -0.264 0.000 1.317 160 L HN 0.824 nan 8.230 nan 0.000 0.407 161 Q N 2.680 122.557 119.800 0.128 0.000 2.353 161 Q HA 0.273 4.613 4.340 0.000 0.000 0.275 161 Q C -1.518 174.634 176.000 0.253 0.000 1.029 161 Q CA -0.684 55.238 55.803 0.199 0.000 0.848 161 Q CB 2.246 31.068 28.738 0.141 0.000 1.390 161 Q HN 0.732 nan 8.270 nan 0.000 0.401 162 E N 1.820 122.181 120.200 0.269 0.000 2.414 162 E HA -0.027 4.323 4.350 0.000 0.000 0.263 162 E C -1.471 175.161 176.600 0.053 0.000 1.000 162 E CA 0.085 56.528 56.400 0.072 0.000 0.914 162 E CB 0.569 30.268 29.700 -0.002 0.000 0.948 162 E HN 0.413 nan 8.360 nan 0.000 0.444 163 Y N 3.482 123.696 120.300 -0.143 0.000 2.353 163 Y HA 0.164 4.714 4.550 0.000 0.000 0.340 163 Y C -0.300 175.541 175.900 -0.098 0.000 0.972 163 Y CA -0.587 57.459 58.100 -0.089 0.000 1.157 163 Y CB 1.252 39.668 38.460 -0.074 0.000 1.157 163 Y HN 0.325 nan 8.280 nan 0.000 0.495 164 S N 5.485 120.827 115.700 -0.597 0.000 2.422 164 S HA 0.172 4.642 4.470 0.000 0.000 0.283 164 S C 0.926 175.086 174.600 -0.734 0.000 1.163 164 S CA -0.498 57.400 58.200 -0.504 0.000 1.054 164 S CB 0.200 63.226 63.200 -0.291 0.000 0.967 164 S HN 0.736 nan 8.310 nan 0.000 0.499 165 V N 5.385 125.073 119.914 -0.376 0.000 2.287 165 V HA -0.168 3.952 4.120 0.000 0.000 0.248 165 V C 2.581 178.639 176.094 -0.060 0.000 1.053 165 V CA 2.414 64.667 62.300 -0.079 0.000 1.027 165 V CB -0.705 31.210 31.823 0.154 0.000 0.646 165 V HN 0.964 nan 8.190 nan 0.000 0.447 166 E N -0.410 119.746 120.200 -0.074 0.000 2.106 166 E HA -0.239 4.111 4.350 0.000 0.000 0.192 166 E C 2.184 178.753 176.600 -0.053 0.000 0.984 166 E CA 1.238 57.616 56.400 -0.037 0.000 0.806 166 E CB -0.040 29.641 29.700 -0.032 0.000 0.750 166 E HN 0.676 nan 8.360 nan 0.000 0.458 167 Q N -0.024 119.710 119.800 -0.110 0.000 2.432 167 Q HA -0.004 4.336 4.340 0.000 0.000 0.205 167 Q C -0.063 175.895 176.000 -0.071 0.000 0.945 167 Q CA 0.285 56.037 55.803 -0.085 0.000 0.924 167 Q CB 0.228 28.909 28.738 -0.095 0.000 1.016 167 Q HN 0.146 nan 8.270 nan 0.000 0.503 168 K N 1.369 121.695 120.400 -0.123 0.000 3.096 168 K HA -0.217 4.103 4.320 0.000 0.000 0.266 168 K C -0.752 175.886 176.600 0.064 0.000 1.043 168 K CA 0.941 57.240 56.287 0.020 0.000 0.758 168 K CB -1.451 31.124 32.500 0.126 0.000 1.260 168 K HN 0.335 nan 8.250 nan 0.000 0.481 169 K N -1.123 119.191 120.400 -0.144 0.000 2.597 169 K HA 0.372 4.692 4.320 0.000 0.000 0.282 169 K C -0.786 175.781 176.600 -0.054 0.000 0.975 169 K CA -1.204 55.100 56.287 0.030 0.000 0.867 169 K CB 1.039 33.565 32.500 0.044 0.000 1.465 169 K HN -0.024 nan 8.250 nan 0.000 0.417 170 L N 1.948 123.244 121.223 0.122 0.000 2.456 170 L HA 0.288 4.628 4.340 0.000 0.000 0.272 170 L C 0.335 177.227 176.870 0.037 0.000 1.189 170 L CA -0.498 54.405 54.840 0.105 0.000 0.846 170 L CB 0.694 42.818 42.059 0.107 0.000 1.111 170 L HN 0.551 nan 8.230 nan 0.000 0.475 171 V N -0.329 119.602 119.914 0.028 0.000 3.074 171 V HA 1.044 5.164 4.120 0.000 0.000 0.314 171 V C 0.324 176.453 176.094 0.058 0.000 1.117 171 V CA 0.031 62.345 62.300 0.023 0.000 1.014 171 V CB 1.104 32.919 31.823 -0.013 0.000 1.057 171 V HN 1.067 nan 8.190 nan 0.000 0.438 172 G N 1.470 110.302 108.800 0.053 0.000 2.593 172 G HA2 -0.059 3.902 3.960 0.000 0.000 0.237 172 G HA3 -0.059 3.902 3.960 0.000 0.000 0.237 172 G C -0.648 174.297 174.900 0.075 0.000 1.312 172 G CA 0.174 45.314 45.100 0.067 0.000 0.896 172 G HN 1.213 nan 8.290 nan 0.000 0.574 173 E N 1.000 121.251 120.200 0.085 0.000 2.195 173 E HA 0.543 4.893 4.350 0.000 0.000 0.271 173 E C -2.465 174.205 176.600 0.117 0.000 0.923 173 E CA -1.748 54.703 56.400 0.085 0.000 0.790 173 E CB 1.669 31.405 29.700 0.061 0.000 1.155 173 E HN 0.358 nan 8.360 nan 0.000 0.402 174 P HA 0.195 nan 4.420 nan 0.000 0.271 174 P C -0.471 176.884 177.300 0.092 0.000 1.218 174 P CA -0.206 62.962 63.100 0.114 0.000 0.780 174 P CB 0.752 32.522 31.700 0.117 0.000 0.901 175 K N 2.216 122.680 120.400 0.106 0.000 2.468 175 K HA 0.424 4.744 4.320 0.000 0.000 0.252 175 K C -0.581 176.038 176.600 0.032 0.000 0.932 175 K CA -0.741 55.609 56.287 0.105 0.000 0.794 175 K CB 2.035 34.710 32.500 0.293 0.000 1.241 175 K HN 0.342 nan 8.250 nan 0.000 0.428 176 I N 5.049 125.614 120.570 -0.008 0.000 2.416 176 I HA 0.146 4.316 4.170 0.000 0.000 0.288 176 I C 1.625 177.759 176.117 0.028 0.000 1.051 176 I CA 0.104 61.389 61.300 -0.026 0.000 1.375 176 I CB 0.407 38.361 38.000 -0.077 0.000 1.407 176 I HN 0.666 nan 8.210 nan 0.000 0.516 177 I N 3.269 123.861 120.570 0.037 0.000 4.139 177 I HA 0.399 4.570 4.170 0.000 0.000 0.335 177 I C -0.407 175.847 176.117 0.228 0.000 1.327 177 I CA 0.143 61.505 61.300 0.104 0.000 1.112 177 I CB 0.849 38.844 38.000 -0.008 0.000 1.058 177 I HN 0.316 nan 8.210 nan 0.000 0.396 178 F N 1.640 121.550 119.950 -0.066 0.000 2.680 178 F HA 0.381 4.908 4.527 0.000 0.000 0.315 178 F C -0.518 175.233 175.800 -0.080 0.000 1.099 178 F CA -0.903 57.052 58.000 -0.076 0.000 1.033 178 F CB 1.331 40.224 39.000 -0.179 0.000 1.285 178 F HN -0.241 nan 8.300 nan 0.000 0.457 179 K N 3.372 123.349 120.400 -0.705 0.000 2.358 179 K HA 0.485 4.805 4.320 0.000 0.000 0.200 179 K C 0.623 176.793 176.600 -0.715 0.000 1.030 179 K CA 0.518 56.470 56.287 -0.558 0.000 1.097 179 K CB 0.517 32.783 32.500 -0.391 0.000 0.862 179 K HN 1.052 nan 8.250 nan 0.000 0.534 180 G N 1.726 109.611 108.800 -1.526 0.000 2.756 180 G HA2 -0.272 3.688 3.960 0.000 0.000 0.678 180 G HA3 -0.272 3.688 3.960 0.000 0.000 0.678 180 G C 0.106 174.699 174.900 -0.512 0.000 1.349 180 G CA -0.254 44.306 45.100 -0.900 0.000 0.847 180 G HN 0.206 nan 8.290 nan 0.000 0.548 181 T N -2.876 111.566 114.554 -0.186 0.000 2.833 181 T HA 0.513 4.863 4.350 0.000 0.000 0.312 181 T C 1.528 176.135 174.700 -0.156 0.000 1.085 181 T CA 1.072 63.100 62.100 -0.120 0.000 0.955 181 T CB 0.874 69.715 68.868 -0.045 0.000 1.353 181 T HN 1.195 nan 8.240 nan 0.000 0.544 182 D N -0.204 120.111 120.400 -0.141 0.000 2.347 182 D HA -0.038 4.602 4.640 0.000 0.000 0.215 182 D C 2.025 178.212 176.300 -0.187 0.000 0.976 182 D CA 0.495 54.396 54.000 -0.164 0.000 0.884 182 D CB -0.741 39.974 40.800 -0.142 0.000 0.915 182 D HN 0.516 nan 8.370 nan 0.000 0.526 183 L N -0.474 120.645 121.223 -0.173 0.000 2.081 183 L HA -0.167 4.173 4.340 0.000 0.000 0.212 183 L C 1.230 177.987 176.870 -0.188 0.000 1.080 183 L CA 0.880 55.611 54.840 -0.182 0.000 0.754 183 L CB -0.432 41.538 42.059 -0.147 0.000 0.893 183 L HN 0.024 nan 8.230 nan 0.000 0.433 184 R N -1.380 119.010 120.500 -0.183 0.000 3.819 184 R HA -0.262 4.078 4.340 0.000 0.000 0.488 184 R C 0.835 177.082 176.300 -0.088 0.000 0.241 184 R CA 1.181 57.172 56.100 -0.181 0.000 1.530 184 R CB -1.380 28.622 30.300 -0.497 0.000 1.019 184 R HN 0.340 nan 8.270 nan 0.000 0.557 185 I N -0.966 119.596 120.570 -0.014 0.000 6.572 185 I HA -0.262 3.908 4.170 0.000 0.000 0.126 185 I C 0.078 176.120 176.117 -0.125 0.000 1.771 185 I CA 1.260 62.209 61.300 -0.586 0.000 2.241 185 I CB -1.996 35.690 38.000 -0.524 0.000 3.401 185 I HN 0.459 nan 8.210 nan 0.000 0.227 186 T N 2.843 117.500 114.554 0.173 0.000 2.769 186 T HA 0.411 4.761 4.350 0.000 0.000 0.293 186 T C 0.414 175.360 174.700 0.410 0.000 0.931 186 T CA 0.098 62.348 62.100 0.250 0.000 1.139 186 T CB 0.609 69.571 68.868 0.156 0.000 0.881 186 T HN 0.725 nan 8.240 nan 0.000 0.532 187 E N 1.387 121.778 120.200 0.319 0.000 2.435 187 E HA 0.595 4.945 4.350 0.000 0.000 0.272 187 E C 0.170 176.833 176.600 0.106 0.000 1.031 187 E CA -1.386 55.197 56.400 0.305 0.000 0.872 187 E CB 0.366 30.437 29.700 0.619 0.000 1.588 187 E HN 0.503 nan 8.360 nan 0.000 0.460 188 G N 1.385 110.227 108.800 0.071 0.000 2.366 188 G HA2 -0.173 3.787 3.960 0.000 0.000 0.299 188 G HA3 -0.173 3.787 3.960 0.000 0.000 0.299 188 G C -2.296 172.346 174.900 -0.429 0.000 1.020 188 G CA 0.165 45.106 45.100 -0.265 0.000 1.026 188 G HN 0.422 nan 8.290 nan 0.000 0.512 189 P HA 0.291 nan 4.420 nan 0.000 0.276 189 P C -0.451 176.581 177.300 -0.446 0.000 1.235 189 P CA 0.202 63.128 63.100 -0.291 0.000 0.772 189 P CB 0.986 32.579 31.700 -0.178 0.000 0.871 190 H N 2.309 121.280 119.070 -0.165 0.000 2.667 190 H HA 0.412 4.968 4.556 0.000 0.000 0.353 190 H C -0.136 174.920 175.328 -0.453 0.000 1.072 190 H CA -0.663 55.206 56.048 -0.299 0.000 1.214 190 H CB 1.486 31.151 29.762 -0.161 0.000 1.600 190 H HN 0.319 nan 8.280 nan 0.000 0.527 191 L N 3.742 124.706 121.223 -0.431 0.000 2.309 191 L HA 0.374 4.715 4.340 0.000 0.000 0.282 191 L C -0.933 175.628 176.870 -0.515 0.000 1.036 191 L CA -0.686 53.842 54.840 -0.520 0.000 0.806 191 L CB 0.708 42.268 42.059 -0.831 0.000 1.220 191 L HN 0.497 nan 8.230 nan 0.000 0.429 192 Y N 1.568 121.987 120.300 0.198 0.000 2.421 192 Y HA 0.327 4.877 4.550 0.000 0.000 0.339 192 Y C -0.315 175.856 175.900 0.450 0.000 0.996 192 Y CA -1.154 57.216 58.100 0.450 0.000 1.046 192 Y CB 1.694 40.401 38.460 0.412 0.000 1.226 192 Y HN 0.320 nan 8.280 nan 0.000 0.445 193 K N 4.178 124.984 120.400 0.677 0.000 2.257 193 K HA 0.604 4.924 4.320 0.000 0.000 0.270 193 K C -1.575 175.212 176.600 0.312 0.000 1.098 193 K CA 0.195 56.699 56.287 0.362 0.000 0.943 193 K CB -0.210 32.493 32.500 0.338 0.000 1.316 193 K HN 0.677 nan 8.250 nan 0.000 0.447 194 I N 3.997 124.755 120.570 0.314 0.000 2.545 194 I HA 0.292 4.462 4.170 0.000 0.000 0.292 194 I C 0.596 176.798 176.117 0.142 0.000 1.040 194 I CA -1.032 60.386 61.300 0.196 0.000 1.068 194 I CB 1.849 39.856 38.000 0.012 0.000 1.251 194 I HN 0.745 nan 8.210 nan 0.000 0.424 195 N N 3.761 122.462 118.700 0.002 0.000 1.276 195 N HA -0.252 4.488 4.740 0.000 0.000 0.137 195 N C 1.037 176.508 175.510 -0.065 0.000 0.642 195 N CA 2.425 55.449 53.050 -0.044 0.000 0.986 195 N CB -1.023 37.428 38.487 -0.059 0.000 1.277 195 N HN 0.961 nan 8.380 nan 0.000 0.495 196 G N -2.101 106.601 108.800 -0.164 0.000 3.393 196 G HA2 0.336 4.296 3.960 0.000 0.000 0.255 196 G HA3 0.336 4.296 3.960 0.000 0.000 0.255 196 G C -0.696 173.947 174.900 -0.428 0.000 1.097 196 G CA 0.093 45.003 45.100 -0.318 0.000 0.780 196 G HN 0.383 nan 8.290 nan 0.000 0.540 197 Y N -0.825 119.379 120.300 -0.161 0.000 2.485 197 Y HA 0.523 5.073 4.550 0.000 0.000 0.345 197 Y C -0.607 175.145 175.900 -0.247 0.000 0.998 197 Y CA -1.630 56.308 58.100 -0.270 0.000 1.059 197 Y CB 1.346 39.493 38.460 -0.522 0.000 1.234 197 Y HN 0.043 nan 8.280 nan 0.000 0.461 198 Y N 1.934 122.288 120.300 0.090 0.000 2.436 198 Y HA 0.212 4.763 4.550 0.000 0.000 0.343 198 Y C -0.783 175.164 175.900 0.079 0.000 1.008 198 Y CA -0.435 57.728 58.100 0.105 0.000 1.241 198 Y CB -0.149 38.315 38.460 0.007 0.000 1.153 198 Y HN 0.400 nan 8.280 nan 0.000 0.521 199 Y N 3.635 124.121 120.300 0.309 0.000 2.320 199 Y HA 0.388 4.938 4.550 0.000 0.000 0.334 199 Y C -0.354 175.663 175.900 0.194 0.000 1.055 199 Y CA -1.100 57.160 58.100 0.267 0.000 1.143 199 Y CB 1.138 39.770 38.460 0.286 0.000 1.193 199 Y HN 0.431 nan 8.280 nan 0.000 0.477 200 L N 5.655 126.955 121.223 0.128 0.000 2.295 200 L HA 0.498 4.838 4.340 0.000 0.000 0.281 200 L C -1.500 175.317 176.870 -0.088 0.000 1.018 200 L CA -0.805 53.908 54.840 -0.213 0.000 0.841 200 L CB 0.565 42.102 42.059 -0.869 0.000 1.218 200 L HN 0.581 nan 8.230 nan 0.000 0.424 201 L N 5.517 126.786 121.223 0.076 0.000 2.290 201 L HA 0.712 5.052 4.340 0.000 0.000 0.284 201 L C 0.155 177.018 176.870 -0.012 0.000 1.078 201 L CA 0.520 55.438 54.840 0.129 0.000 0.815 201 L CB 1.147 43.431 42.059 0.376 0.000 1.162 201 L HN 0.880 nan 8.230 nan 0.000 0.435 202 T N 2.141 116.684 114.554 -0.017 0.000 2.916 202 T HA 0.904 5.254 4.350 0.000 0.000 0.292 202 T C -0.449 174.233 174.700 -0.030 0.000 1.064 202 T CA -0.574 61.509 62.100 -0.028 0.000 1.011 202 T CB 1.487 70.402 68.868 0.079 0.000 1.152 202 T HN 0.821 nan 8.240 nan 0.000 0.510 203 A N 0.892 123.688 122.820 -0.040 0.000 2.312 203 A HA 0.763 5.083 4.320 0.000 0.000 0.326 203 A C -0.160 177.489 177.584 0.109 0.000 1.172 203 A CA -0.661 51.386 52.037 0.016 0.000 0.821 203 A CB 0.502 19.562 19.000 0.098 0.000 1.166 203 A HN 0.873 nan 8.150 nan 0.000 0.493 204 E N -0.083 120.173 120.200 0.092 0.000 2.429 204 E HA 0.549 4.899 4.350 0.000 0.000 0.276 204 E C 0.430 177.079 176.600 0.082 0.000 0.953 204 E CA -0.376 56.067 56.400 0.071 0.000 0.787 204 E CB 1.900 31.612 29.700 0.021 0.000 1.307 204 E HN 1.441 nan 8.360 nan 0.000 0.458 205 G N 0.691 109.491 108.800 -0.000 0.000 2.179 205 G HA2 -0.162 3.798 3.960 0.000 0.000 0.260 205 G HA3 -0.162 3.798 3.960 0.000 0.000 0.260 205 G C 0.586 175.493 174.900 0.012 0.000 0.977 205 G CA 0.256 45.343 45.100 -0.021 0.000 0.641 205 G HN 1.303 nan 8.290 nan 0.000 0.533 206 G N -1.924 106.898 108.800 0.038 0.000 2.785 206 G HA2 0.187 4.148 3.960 0.000 0.000 0.685 206 G HA3 0.187 4.148 3.960 0.000 0.000 0.685 206 G C 0.450 175.266 174.900 -0.141 0.000 1.480 206 G CA 0.742 45.835 45.100 -0.011 0.000 0.915 206 G HN 1.639 nan 8.290 nan 0.000 0.576 207 T N 0.883 115.231 114.554 -0.342 0.000 3.317 207 T HA 0.207 4.557 4.350 0.000 0.000 0.250 207 T C 1.639 176.116 174.700 -0.371 0.000 1.106 207 T CA 1.428 63.063 62.100 -0.775 0.000 0.986 207 T CB -0.358 68.165 68.868 -0.574 0.000 1.010 207 T HN 0.581 nan 8.240 nan 0.000 0.560 208 R N -0.739 119.643 120.500 -0.197 0.000 2.271 208 R HA 0.309 4.649 4.340 0.000 0.000 0.175 208 R C 0.921 177.096 176.300 -0.209 0.000 1.055 208 R CA -0.355 55.615 56.100 -0.217 0.000 1.336 208 R CB -0.129 30.127 30.300 -0.074 0.000 1.733 208 R HN 0.216 nan 8.270 nan 0.000 0.565 209 Y N 0.509 120.853 120.300 0.074 0.000 2.616 209 Y HA 0.005 4.555 4.550 0.000 0.000 0.296 209 Y C 1.031 177.081 175.900 0.250 0.000 1.154 209 Y CA 0.893 59.077 58.100 0.141 0.000 1.325 209 Y CB -0.341 38.172 38.460 0.088 0.000 1.007 209 Y HN 0.455 nan 8.280 nan 0.000 0.542 210 N N -1.532 117.331 118.700 0.271 0.000 2.270 210 N HA -0.028 4.713 4.740 0.000 0.000 0.198 210 N C -0.103 175.496 175.510 0.149 0.000 1.117 210 N CA -0.123 53.022 53.050 0.158 0.000 0.845 210 N CB -0.045 38.416 38.487 -0.043 0.000 0.980 210 N HN 0.362 nan 8.380 nan 0.000 0.486 211 H N 1.202 120.319 119.070 0.078 0.000 3.034 211 H HA 0.207 4.763 4.556 0.000 0.000 0.324 211 H C -0.403 174.972 175.328 0.078 0.000 1.015 211 H CA -0.326 55.763 56.048 0.069 0.000 1.429 211 H CB 0.507 30.319 29.762 0.084 0.000 1.429 211 H HN 0.202 nan 8.280 nan 0.000 0.585 212 A N 3.518 126.335 122.820 -0.005 0.000 2.498 212 A HA 0.654 4.974 4.320 0.000 0.000 0.298 212 A C -1.110 176.370 177.584 -0.175 0.000 1.075 212 A CA -0.272 51.712 52.037 -0.089 0.000 0.714 212 A CB 1.479 20.453 19.000 -0.043 0.000 1.299 212 A HN 0.789 nan 8.150 nan 0.000 0.407 213 A N 1.167 123.898 122.820 -0.148 0.000 2.252 213 A HA 0.649 4.969 4.320 0.000 0.000 0.309 213 A C 0.167 177.700 177.584 -0.084 0.000 1.285 213 A CA -0.136 51.840 52.037 -0.103 0.000 0.900 213 A CB -0.170 18.784 19.000 -0.078 0.000 1.157 213 A HN 0.759 nan 8.150 nan 0.000 0.536 214 T N 2.865 117.395 114.554 -0.040 0.000 2.867 214 T HA 0.575 4.925 4.350 0.000 0.000 0.282 214 T C -0.337 174.370 174.700 0.012 0.000 1.000 214 T CA 0.003 62.092 62.100 -0.019 0.000 1.042 214 T CB 0.860 69.760 68.868 0.054 0.000 0.973 214 T HN 0.579 nan 8.240 nan 0.000 0.465 215 I N 1.803 122.393 120.570 0.033 0.000 2.647 215 I HA 0.762 4.932 4.170 0.000 0.000 0.295 215 I C -0.825 175.424 176.117 0.219 0.000 1.078 215 I CA -0.630 60.758 61.300 0.147 0.000 1.048 215 I CB 1.416 39.567 38.000 0.252 0.000 1.239 215 I HN 0.785 nan 8.210 nan 0.000 0.421 216 A N 6.659 129.593 122.820 0.190 0.000 2.524 216 A HA 0.973 5.294 4.320 0.000 0.000 0.286 216 A C -1.297 176.409 177.584 0.204 0.000 1.203 216 A CA -0.717 51.440 52.037 0.200 0.000 0.736 216 A CB 1.925 20.789 19.000 -0.227 0.000 1.322 216 A HN 0.795 nan 8.150 nan 0.000 0.424 217 R N -0.654 119.919 120.500 0.120 0.000 2.663 217 R HA 0.788 5.128 4.340 0.000 0.000 0.267 217 R C -1.473 174.638 176.300 -0.314 0.000 1.038 217 R CA -0.127 55.792 56.100 -0.303 0.000 0.886 217 R CB 1.278 30.791 30.300 -1.311 0.000 1.249 217 R HN 1.157 nan 8.270 nan 0.000 0.463 218 S N -0.574 114.900 115.700 -0.378 0.000 2.565 218 S HA 0.301 4.772 4.470 0.000 0.000 0.269 218 S C 0.100 174.698 174.600 -0.003 0.000 1.153 218 S CA -0.026 57.960 58.200 -0.357 0.000 0.835 218 S CB 1.799 64.366 63.200 -1.054 0.000 1.122 218 S HN 0.759 nan 8.310 nan 0.000 0.462 219 T N -0.491 114.072 114.554 0.016 0.000 3.065 219 T HA 0.282 4.632 4.350 0.000 0.000 0.252 219 T C 0.785 175.558 174.700 0.122 0.000 1.099 219 T CA 0.290 62.398 62.100 0.013 0.000 1.063 219 T CB 0.061 68.869 68.868 -0.101 0.000 0.948 219 T HN 0.416 nan 8.240 nan 0.000 0.506 220 S N 0.557 116.274 115.700 0.028 0.000 2.475 220 S HA 0.494 4.964 4.470 0.000 0.000 0.298 220 S C 0.830 175.294 174.600 -0.227 0.000 1.119 220 S CA -0.933 57.268 58.200 0.000 0.000 1.085 220 S CB 1.271 64.456 63.200 -0.026 0.000 1.028 220 S HN 0.271 nan 8.310 nan 0.000 0.489 221 L N 5.607 126.528 121.223 -0.504 0.000 2.042 221 L HA -0.018 4.322 4.340 0.000 0.000 0.210 221 L C 1.202 177.806 176.870 -0.444 0.000 1.076 221 L CA 2.079 56.342 54.840 -0.962 0.000 0.749 221 L CB -0.669 40.746 42.059 -1.074 0.000 0.893 221 L HN 0.886 nan 8.230 nan 0.000 0.432 222 Y N 0.326 120.474 120.300 -0.253 0.000 2.578 222 Y HA 0.310 4.860 4.550 0.000 0.000 0.297 222 Y C 1.721 177.621 175.900 0.000 0.000 1.176 222 Y CA 0.328 58.376 58.100 -0.087 0.000 1.315 222 Y CB -0.828 37.581 38.460 -0.086 0.000 1.031 222 Y HN 0.377 nan 8.280 nan 0.000 0.524 223 G N 0.774 109.528 108.800 -0.076 0.000 2.601 223 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 223 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 223 G C -2.305 172.568 174.900 -0.045 0.000 1.294 223 G CA -0.690 44.290 45.100 -0.199 0.000 0.912 223 G HN 0.152 nan 8.290 nan 0.000 0.574 224 P HA 0.412 nan 4.420 nan 0.000 0.271 224 P C -0.824 176.484 177.300 0.014 0.000 1.216 224 P CA 0.062 63.212 63.100 0.084 0.000 0.776 224 P CB 0.309 32.060 31.700 0.085 0.000 0.881 225 Y N 0.677 121.024 120.300 0.078 0.000 2.301 225 Y HA 0.200 4.750 4.550 0.000 0.000 0.325 225 Y C 1.414 177.366 175.900 0.088 0.000 1.203 225 Y CA -0.044 58.069 58.100 0.021 0.000 1.255 225 Y CB 0.900 39.276 38.460 -0.139 0.000 1.232 225 Y HN 0.415 nan 8.280 nan 0.000 0.501 226 E N 0.923 121.235 120.200 0.187 0.000 2.183 226 E HA 0.598 4.948 4.350 0.000 0.000 0.271 226 E C -1.535 175.236 176.600 0.285 0.000 0.919 226 E CA -0.942 55.581 56.400 0.205 0.000 0.781 226 E CB 1.743 31.535 29.700 0.153 0.000 1.140 226 E HN 0.287 nan 8.360 nan 0.000 0.402 227 V N 2.984 123.015 119.914 0.195 0.000 2.649 227 V HA 0.003 4.123 4.120 0.000 0.000 0.292 227 V C 0.788 176.757 176.094 -0.210 0.000 1.055 227 V CA -0.592 61.767 62.300 0.099 0.000 1.023 227 V CB 0.792 32.672 31.823 0.094 0.000 0.992 227 V HN 0.748 nan 8.190 nan 0.000 0.480 228 H N 7.504 126.178 119.070 -0.661 0.000 3.173 228 H HA -0.027 4.529 4.556 0.000 0.000 0.311 228 H C -1.452 173.384 175.328 -0.819 0.000 0.972 228 H CA -0.799 54.410 56.048 -1.398 0.000 1.384 228 H CB 1.357 30.610 29.762 -0.849 0.000 1.349 228 H HN 0.417 nan 8.280 nan 0.000 0.582 229 P HA -0.080 nan 4.420 nan 0.000 0.221 229 P C -0.226 177.021 177.300 -0.089 0.000 1.150 229 P CA 1.186 64.115 63.100 -0.285 0.000 0.800 229 P CB 0.408 31.948 31.700 -0.266 0.000 0.787 230 D N -1.190 119.254 120.400 0.074 0.000 2.772 230 D HA 0.093 4.733 4.640 0.000 0.000 0.272 230 D C 0.084 176.224 176.300 -0.267 0.000 1.314 230 D CA -0.445 53.544 54.000 -0.018 0.000 0.835 230 D CB -0.752 40.115 40.800 0.111 0.000 1.080 230 D HN 0.000 nan 8.370 nan 0.000 0.482 231 N N 1.883 120.410 118.700 -0.288 0.000 2.395 231 N HA 0.112 4.852 4.740 0.000 0.000 0.246 231 N C -2.223 173.164 175.510 -0.204 0.000 1.246 231 N CA -0.765 52.082 53.050 -0.337 0.000 0.879 231 N CB 0.557 38.924 38.487 -0.200 0.000 1.098 231 N HN -0.083 nan 8.380 nan 0.000 0.444 232 P HA 0.076 nan 4.420 nan 0.000 0.274 232 P C 0.675 177.769 177.300 -0.342 0.000 1.231 232 P CA -0.481 62.489 63.100 -0.217 0.000 0.790 232 P CB 0.678 32.307 31.700 -0.118 0.000 0.951 233 L N 2.035 123.020 121.223 -0.397 0.000 2.013 233 L HA -0.028 4.312 4.340 0.000 0.000 0.212 233 L C 0.588 177.305 176.870 -0.256 0.000 1.073 233 L CA 2.032 56.622 54.840 -0.417 0.000 0.753 233 L CB -0.441 41.451 42.059 -0.278 0.000 0.890 233 L HN 0.365 nan 8.230 nan 0.000 0.432 234 L N -1.758 119.359 121.223 -0.177 0.000 2.482 234 L HA 0.585 4.925 4.340 0.000 0.000 0.263 234 L C -0.866 175.960 176.870 -0.074 0.000 0.957 234 L CA 0.164 54.922 54.840 -0.137 0.000 0.836 234 L CB 2.030 43.970 42.059 -0.200 0.000 1.324 234 L HN -0.055 nan 8.230 nan 0.000 0.406 235 T N 1.322 115.887 114.554 0.018 0.000 2.830 235 T HA 0.394 4.744 4.350 0.000 0.000 0.322 235 T C -0.219 174.634 174.700 0.254 0.000 1.501 235 T CA 0.049 62.221 62.100 0.120 0.000 1.036 235 T CB 1.705 70.657 68.868 0.139 0.000 1.379 235 T HN 0.544 nan 8.240 nan 0.000 0.493 236 S N 0.915 116.793 115.700 0.297 0.000 2.526 236 S HA 0.124 4.594 4.470 0.000 0.000 0.220 236 S C 1.184 175.994 174.600 0.350 0.000 1.017 236 S CA -0.209 58.211 58.200 0.366 0.000 0.930 236 S CB -0.139 63.237 63.200 0.293 0.000 0.856 236 S HN 0.736 nan 8.310 nan 0.000 0.497 237 W N 4.315 125.694 121.300 0.132 0.000 2.304 237 W HA -0.141 4.520 4.660 0.000 0.000 0.315 237 W C -1.672 174.816 176.519 -0.053 0.000 1.233 237 W CA 1.878 59.258 57.345 0.058 0.000 1.261 237 W CB -1.306 28.174 29.460 0.032 0.000 1.150 237 W HN 0.230 nan 8.180 nan 0.000 0.494 238 P HA -0.107 nan 4.420 nan 0.000 0.230 238 P C -0.772 176.049 177.300 -0.799 0.000 1.158 238 P CA 1.408 64.047 63.100 -0.767 0.000 0.769 238 P CB -0.323 30.902 31.700 -0.792 0.000 0.807 239 Y N -0.456 119.770 120.300 -0.124 0.000 2.747 239 Y HA 0.298 4.848 4.550 0.000 0.000 0.362 239 Y C -1.422 174.437 175.900 -0.068 0.000 1.026 239 Y CA -2.610 55.443 58.100 -0.079 0.000 1.135 239 Y CB 0.444 38.892 38.460 -0.020 0.000 1.175 239 Y HN 0.001 nan 8.280 nan 0.000 0.643 240 P HA -0.132 nan 4.420 nan 0.000 0.225 240 P C 0.694 177.996 177.300 0.004 0.000 1.148 240 P CA 1.257 64.327 63.100 -0.049 0.000 0.779 240 P CB 0.404 32.025 31.700 -0.131 0.000 0.780 241 R N -1.532 118.990 120.500 0.037 0.000 2.290 241 R HA 0.111 4.451 4.340 0.000 0.000 0.197 241 R C 0.989 177.323 176.300 0.057 0.000 0.913 241 R CA -0.331 55.791 56.100 0.036 0.000 1.040 241 R CB -0.330 29.986 30.300 0.027 0.000 0.992 241 R HN 0.094 nan 8.270 nan 0.000 0.500 242 N N 3.077 121.829 118.700 0.087 0.000 2.447 242 N HA -0.014 4.727 4.740 0.000 0.000 0.263 242 N C -1.565 174.002 175.510 0.096 0.000 1.226 242 N CA -1.252 51.846 53.050 0.080 0.000 0.906 242 N CB 1.215 39.756 38.487 0.089 0.000 1.060 242 N HN -0.037 nan 8.380 nan 0.000 0.468 243 P HA -0.073 nan 4.420 nan 0.000 0.228 243 P C -0.095 177.294 177.300 0.147 0.000 1.151 243 P CA 0.998 64.162 63.100 0.108 0.000 0.770 243 P CB 0.324 32.082 31.700 0.096 0.000 0.786 244 L N 0.438 121.748 121.223 0.146 0.000 2.313 244 L HA 0.305 4.645 4.340 0.000 0.000 0.273 244 L C 0.538 177.529 176.870 0.202 0.000 1.028 244 L CA -0.617 54.328 54.840 0.175 0.000 0.871 244 L CB 0.915 43.078 42.059 0.173 0.000 1.242 244 L HN -0.138 nan 8.230 nan 0.000 0.434 245 Q N 2.100 122.036 119.800 0.228 0.000 2.180 245 Q HA 0.348 4.688 4.340 0.000 0.000 0.241 245 Q C 0.318 176.444 176.000 0.211 0.000 0.970 245 Q CA -0.467 55.496 55.803 0.267 0.000 0.919 245 Q CB 1.489 30.464 28.738 0.396 0.000 1.222 245 Q HN 0.388 nan 8.270 nan 0.000 0.482 246 K N -1.557 118.964 120.400 0.203 0.000 3.446 246 K HA -0.196 4.125 4.320 0.000 0.000 0.312 246 K C -0.273 176.529 176.600 0.336 0.000 1.329 246 K CA 0.669 57.063 56.287 0.180 0.000 0.935 246 K CB -1.839 30.657 32.500 -0.006 0.000 1.281 246 K HN 0.698 nan 8.250 nan 0.000 0.457 247 A N 1.224 124.214 122.820 0.283 0.000 2.540 247 A HA 0.451 4.772 4.320 0.000 0.000 0.264 247 A C 0.957 178.582 177.584 0.069 0.000 1.080 247 A CA 1.222 53.424 52.037 0.274 0.000 0.776 247 A CB 0.020 19.080 19.000 0.099 0.000 1.011 247 A HN 0.595 nan 8.150 nan 0.000 0.514 248 G N 0.561 109.365 108.800 0.008 0.000 2.494 248 G HA2 0.464 4.424 3.960 0.000 0.000 0.308 248 G HA3 0.464 4.424 3.960 0.000 0.000 0.308 248 G C -0.299 174.533 174.900 -0.113 0.000 1.263 248 G CA 0.042 44.852 45.100 -0.484 0.000 0.840 248 G HN 1.531 nan 8.290 nan 0.000 0.479 249 H N -0.719 118.212 119.070 -0.231 0.000 2.631 249 H HA 0.037 4.593 4.556 0.000 0.000 0.322 249 H C 0.505 175.954 175.328 0.202 0.000 1.035 249 H CA 0.892 57.022 56.048 0.135 0.000 1.070 249 H CB -0.958 28.987 29.762 0.305 0.000 1.622 249 H HN 1.261 nan 8.280 nan 0.000 0.373 250 A N 2.464 125.421 122.820 0.228 0.000 2.264 250 A HA 0.754 5.074 4.320 0.000 0.000 0.304 250 A C 0.160 177.991 177.584 0.411 0.000 1.100 250 A CA 0.100 52.315 52.037 0.298 0.000 0.839 250 A CB 1.145 20.261 19.000 0.193 0.000 1.121 250 A HN 0.919 nan 8.150 nan 0.000 0.496 251 S N -0.326 115.592 115.700 0.364 0.000 2.546 251 S HA 0.726 5.196 4.470 0.000 0.000 0.274 251 S C -0.906 173.867 174.600 0.288 0.000 1.121 251 S CA -0.548 57.865 58.200 0.355 0.000 0.887 251 S CB 0.926 64.264 63.200 0.231 0.000 1.094 251 S HN 0.553 nan 8.310 nan 0.000 0.474 252 I N 2.116 122.840 120.570 0.257 0.000 2.359 252 I HA 0.527 4.697 4.170 0.000 0.000 0.294 252 I C -0.588 175.651 176.117 0.203 0.000 0.987 252 I CA -1.025 60.352 61.300 0.128 0.000 1.225 252 I CB 1.829 39.716 38.000 -0.187 0.000 1.366 252 I HN 0.547 nan 8.210 nan 0.000 0.466 253 V N 6.632 126.713 119.914 0.278 0.000 2.459 253 V HA 0.376 4.496 4.120 0.000 0.000 0.295 253 V C -0.857 175.336 176.094 0.166 0.000 1.029 253 V CA -0.410 62.055 62.300 0.276 0.000 0.874 253 V CB 1.492 33.498 31.823 0.305 0.000 0.985 253 V HN 0.666 nan 8.190 nan 0.000 0.438 254 H N 4.764 123.716 119.070 -0.195 0.000 2.597 254 H HA 0.544 5.100 4.556 0.000 0.000 0.303 254 H C 0.337 175.540 175.328 -0.208 0.000 1.057 254 H CA -0.001 55.622 56.048 -0.709 0.000 1.261 254 H CB 1.017 30.141 29.762 -1.063 0.000 1.397 254 H HN 0.896 nan 8.280 nan 0.000 0.461 255 T N 1.013 115.564 114.554 -0.004 0.000 2.754 255 T HA 0.031 4.381 4.350 0.000 0.000 0.286 255 T C 1.410 176.103 174.700 -0.012 0.000 0.997 255 T CA 0.164 62.343 62.100 0.132 0.000 0.982 255 T CB 0.356 69.292 68.868 0.114 0.000 1.027 255 T HN 0.854 nan 8.240 nan 0.000 0.529 256 H N -1.811 117.294 119.070 0.059 0.000 2.555 256 H HA 0.164 4.720 4.556 0.000 0.000 0.269 256 H C 1.432 176.754 175.328 -0.010 0.000 0.988 256 H CA 0.764 56.797 56.048 -0.025 0.000 1.178 256 H CB -0.487 29.279 29.762 0.007 0.000 1.373 256 H HN 0.693 nan 8.280 nan 0.000 0.588 257 T N -3.181 111.175 114.554 -0.329 0.000 3.186 257 T HA 0.068 4.418 4.350 0.000 0.000 0.257 257 T C 0.306 174.976 174.700 -0.050 0.000 1.029 257 T CA 0.020 61.985 62.100 -0.224 0.000 0.916 257 T CB -0.242 68.472 68.868 -0.257 0.000 1.041 257 T HN 0.350 nan 8.240 nan 0.000 0.562 258 D N 1.075 121.462 120.400 -0.022 0.000 2.705 258 D HA -0.140 4.500 4.640 0.000 0.000 0.240 258 D C -0.421 175.972 176.300 0.156 0.000 1.137 258 D CA 0.851 54.936 54.000 0.143 0.000 0.677 258 D CB -1.207 39.689 40.800 0.159 0.000 1.049 258 D HN 0.794 nan 8.370 nan 0.000 0.427 259 E N -0.864 119.383 120.200 0.078 0.000 2.299 259 E HA 0.664 5.014 4.350 0.000 0.000 0.265 259 E C -0.559 176.012 176.600 -0.048 0.000 0.911 259 E CA -0.859 55.597 56.400 0.093 0.000 0.789 259 E CB 1.125 30.908 29.700 0.138 0.000 1.246 259 E HN 0.100 nan 8.360 nan 0.000 0.427 260 W N 1.408 122.652 121.300 -0.094 0.000 2.739 260 W HA 0.519 5.179 4.660 0.000 0.000 0.331 260 W C -1.042 175.220 176.519 -0.429 0.000 1.049 260 W CA -0.361 56.951 57.345 -0.055 0.000 1.234 260 W CB 0.879 30.386 29.460 0.078 0.000 1.404 260 W HN 0.351 nan 8.180 nan 0.000 0.477 261 F N 2.602 122.716 119.950 0.273 0.000 2.603 261 F HA 0.664 5.191 4.527 0.000 0.000 0.317 261 F C -0.787 175.113 175.800 0.168 0.000 1.066 261 F CA -1.374 56.730 58.000 0.173 0.000 0.941 261 F CB 1.612 40.678 39.000 0.111 0.000 1.291 261 F HN -0.034 nan 8.300 nan 0.000 0.472 262 L N 3.286 124.710 121.223 0.333 0.000 2.372 262 L HA 0.711 5.051 4.340 0.000 0.000 0.274 262 L C -0.903 176.138 176.870 0.285 0.000 0.988 262 L CA -0.749 54.239 54.840 0.246 0.000 0.833 262 L CB 1.440 43.579 42.059 0.134 0.000 1.236 262 L HN 0.446 nan 8.230 nan 0.000 0.410 263 V N 2.125 122.195 119.914 0.261 0.000 2.644 263 V HA 0.854 4.974 4.120 0.000 0.000 0.295 263 V C -0.586 175.678 176.094 0.283 0.000 1.053 263 V CA -0.081 62.351 62.300 0.221 0.000 0.987 263 V CB 1.264 33.140 31.823 0.089 0.000 1.006 263 V HN 1.058 nan 8.190 nan 0.000 0.472 264 H N 2.321 121.446 119.070 0.091 0.000 3.064 264 H HA 0.706 5.262 4.556 0.000 0.000 0.352 264 H C -0.866 174.521 175.328 0.099 0.000 1.260 264 H CA -1.078 55.039 56.048 0.116 0.000 1.160 264 H CB 1.196 31.012 29.762 0.090 0.000 1.879 264 H HN 0.956 nan 8.280 nan 0.000 0.544 265 L N -0.138 121.130 121.223 0.076 0.000 2.466 265 L HA 0.802 5.142 4.340 0.000 0.000 0.257 265 L C 0.098 177.018 176.870 0.082 0.000 1.189 265 L CA -0.075 54.777 54.840 0.019 0.000 0.813 265 L CB 1.298 43.430 42.059 0.123 0.000 1.118 265 L HN 0.941 nan 8.230 nan 0.000 0.471 266 T N 0.250 114.835 114.554 0.052 0.000 3.291 266 T HA 0.626 4.976 4.350 0.000 0.000 0.344 266 T C -0.418 174.342 174.700 0.100 0.000 1.293 266 T CA -0.079 62.095 62.100 0.123 0.000 1.108 266 T CB 0.636 69.572 68.868 0.113 0.000 1.231 266 T HN 1.191 nan 8.240 nan 0.000 0.474 267 G N 2.448 111.312 108.800 0.107 0.000 2.377 267 G HA2 0.570 4.531 3.960 0.000 0.000 0.299 267 G HA3 0.570 4.531 3.960 0.000 0.000 0.299 267 G C -0.584 174.430 174.900 0.190 0.000 1.150 267 G CA -0.686 44.484 45.100 0.118 0.000 0.847 267 G HN 0.747 nan 8.290 nan 0.000 0.501 268 R N 2.756 123.407 120.500 0.250 0.000 2.346 268 R HA 0.353 4.694 4.340 0.000 0.000 0.309 268 R C -2.340 174.200 176.300 0.400 0.000 1.119 268 R CA -1.463 54.840 56.100 0.339 0.000 1.112 268 R CB 0.896 31.469 30.300 0.454 0.000 1.132 268 R HN 0.300 nan 8.270 nan 0.000 0.538 269 P HA -0.054 nan 4.420 nan 0.000 0.269 269 P C -0.271 177.128 177.300 0.166 0.000 1.215 269 P CA -0.053 63.216 63.100 0.282 0.000 0.780 269 P CB 0.620 32.464 31.700 0.240 0.000 0.898 270 L N 3.757 125.091 121.223 0.185 0.000 2.492 270 L HA 0.097 4.437 4.340 0.000 0.000 0.280 270 L C -1.661 175.192 176.870 -0.028 0.000 1.240 270 L CA -1.475 53.365 54.840 -0.000 0.000 0.831 270 L CB -0.732 41.418 42.059 0.151 0.000 1.100 270 L HN 0.284 nan 8.230 nan 0.000 0.505 271 P HA -0.005 nan 4.420 nan 0.000 0.260 271 P C -0.736 176.564 177.300 -0.001 0.000 1.185 271 P CA 0.287 63.360 63.100 -0.046 0.000 0.763 271 P CB 0.165 31.836 31.700 -0.048 0.000 0.776 272 R N 1.237 121.743 120.500 0.009 0.000 2.816 272 R HA 0.332 4.672 4.340 0.000 0.000 0.382 272 R C -0.588 175.711 176.300 -0.000 0.000 1.140 272 R CA -0.584 55.524 56.100 0.014 0.000 1.050 272 R CB -0.026 30.298 30.300 0.040 0.000 1.396 272 R HN 0.202 nan 8.270 nan 0.000 0.583 273 E N 0.769 120.966 120.200 -0.005 0.000 2.413 273 E HA 0.210 4.560 4.350 0.000 0.000 0.263 273 E C 1.056 177.650 176.600 -0.010 0.000 1.015 273 E CA 1.696 58.091 56.400 -0.008 0.000 0.916 273 E CB 0.564 30.260 29.700 -0.007 0.000 0.947 273 E HN 0.535 nan 8.360 nan 0.000 0.440 274 G N 2.110 110.903 108.800 -0.011 0.000 2.159 274 G HA2 -0.324 3.637 3.960 0.000 0.000 0.256 274 G HA3 -0.324 3.637 3.960 0.000 0.000 0.256 274 G C -0.042 174.849 174.900 -0.015 0.000 0.977 274 G CA 0.220 45.312 45.100 -0.013 0.000 0.652 274 G HN 0.428 nan 8.290 nan 0.000 0.531 275 Q N -0.098 119.694 119.800 -0.014 0.000 2.348 275 Q HA 0.565 4.905 4.340 0.000 0.000 0.271 275 Q C -2.460 173.531 176.000 -0.015 0.000 1.067 275 Q CA -2.064 53.731 55.803 -0.013 0.000 0.839 275 Q CB 1.675 30.408 28.738 -0.009 0.000 1.354 275 Q HN 0.139 nan 8.270 nan 0.000 0.447 276 P HA -0.076 nan 4.420 nan 0.000 0.265 276 P C -0.069 177.211 177.300 -0.033 0.000 1.193 276 P CA -0.049 63.038 63.100 -0.022 0.000 0.765 276 P CB 0.574 32.265 31.700 -0.016 0.000 0.823 277 L N 3.606 124.800 121.223 -0.047 0.000 2.056 277 L HA -0.078 4.262 4.340 0.000 0.000 0.207 277 L C 1.599 178.410 176.870 -0.100 0.000 1.078 277 L CA 1.862 56.662 54.840 -0.067 0.000 0.749 277 L CB -0.425 41.593 42.059 -0.069 0.000 0.901 277 L HN 0.374 nan 8.230 nan 0.000 0.433 278 L N -1.698 119.468 121.223 -0.095 0.000 2.664 278 L HA 0.137 4.477 4.340 0.000 0.000 0.233 278 L C 2.049 178.864 176.870 -0.093 0.000 1.113 278 L CA -0.138 54.631 54.840 -0.119 0.000 0.896 278 L CB -0.101 41.890 42.059 -0.113 0.000 1.163 278 L HN 0.177 nan 8.230 nan 0.000 0.497 279 E N 1.097 121.265 120.200 -0.054 0.000 2.012 279 E HA -0.184 4.166 4.350 0.000 0.000 0.197 279 E C 0.374 176.975 176.600 0.002 0.000 1.007 279 E CA 1.559 57.950 56.400 -0.015 0.000 0.816 279 E CB 0.101 29.807 29.700 0.010 0.000 0.762 279 E HN 0.444 nan 8.360 nan 0.000 0.451 280 H N -1.398 117.605 119.070 -0.111 0.000 2.840 280 H HA 0.418 4.975 4.556 0.000 0.000 0.340 280 H C -0.033 175.136 175.328 -0.266 0.000 1.004 280 H CA -0.575 55.372 56.048 -0.168 0.000 1.288 280 H CB 0.923 30.620 29.762 -0.109 0.000 1.607 280 H HN -0.039 nan 8.280 nan 0.000 0.522 281 R N 3.108 123.209 120.500 -0.665 0.000 2.299 281 R HA 0.254 4.594 4.340 0.000 0.000 0.197 281 R C 0.260 176.276 176.300 -0.473 0.000 0.971 281 R CA 0.530 56.188 56.100 -0.737 0.000 1.030 281 R CB 0.515 30.048 30.300 -1.278 0.000 0.932 281 R HN 0.798 nan 8.270 nan 0.000 0.477 282 G N -0.505 108.193 108.800 -0.170 0.000 2.353 282 G HA2 -0.071 3.889 3.960 0.000 0.000 0.424 282 G HA3 -0.071 3.889 3.960 0.000 0.000 0.424 282 G C -1.898 173.047 174.900 0.074 0.000 1.320 282 G CA -1.042 44.133 45.100 0.124 0.000 0.995 282 G HN 0.074 nan 8.290 nan 0.000 0.580 283 Y N -0.742 119.751 120.300 0.323 0.000 2.338 283 Y HA 0.545 5.096 4.550 0.000 0.000 0.333 283 Y C 0.370 176.443 175.900 0.289 0.000 0.968 283 Y CA -0.674 57.609 58.100 0.306 0.000 1.123 283 Y CB 2.151 40.764 38.460 0.256 0.000 1.165 283 Y HN 0.677 nan 8.280 nan 0.000 0.452 284 C N 5.878 125.403 119.300 0.375 0.000 2.317 284 C HA 0.232 4.692 4.460 0.000 0.000 0.306 284 C C -1.186 173.954 174.990 0.251 0.000 1.087 284 C CA -1.412 57.801 59.018 0.325 0.000 1.529 284 C CB 0.205 28.087 27.740 0.236 0.000 1.880 284 C HN 0.655 nan 8.230 nan 0.000 0.417 285 P HA -0.052 nan 4.420 nan 0.000 0.225 285 P C 1.049 178.384 177.300 0.058 0.000 1.156 285 P CA 1.098 64.267 63.100 0.115 0.000 0.787 285 P CB 0.271 32.072 31.700 0.169 0.000 0.802 286 L N -1.227 120.050 121.223 0.089 0.000 2.610 286 L HA 0.136 4.476 4.340 0.000 0.000 0.232 286 L C 1.611 178.501 176.870 0.033 0.000 1.149 286 L CA 0.396 55.233 54.840 -0.005 0.000 0.872 286 L CB -1.301 40.649 42.059 -0.181 0.000 0.992 286 L HN 0.103 nan 8.230 nan 0.000 0.447 287 G N 1.176 110.030 108.800 0.091 0.000 2.574 287 G HA2 -0.334 3.626 3.960 0.000 0.000 0.282 287 G HA3 -0.334 3.626 3.960 0.000 0.000 0.282 287 G C -0.031 174.934 174.900 0.108 0.000 1.257 287 G CA -0.220 44.948 45.100 0.114 0.000 0.956 287 G HN 0.392 nan 8.290 nan 0.000 0.560 288 R N 1.138 121.714 120.500 0.127 0.000 2.229 288 R HA 0.505 4.845 4.340 0.000 0.000 0.328 288 R C 0.117 176.469 176.300 0.087 0.000 1.009 288 R CA -0.290 55.870 56.100 0.100 0.000 0.864 288 R CB 1.275 31.628 30.300 0.089 0.000 1.085 288 R HN 0.614 nan 8.270 nan 0.000 0.453 289 E N 0.711 120.937 120.200 0.043 0.000 2.243 289 E HA 0.282 4.632 4.350 0.000 0.000 0.260 289 E C -0.534 176.021 176.600 -0.075 0.000 0.985 289 E CA -0.723 55.679 56.400 0.003 0.000 0.858 289 E CB 1.705 31.399 29.700 -0.010 0.000 1.210 289 E HN 0.295 nan 8.360 nan 0.000 0.411 290 T N 1.029 115.487 114.554 -0.160 0.000 2.767 290 T HA 0.577 4.927 4.350 0.000 0.000 0.284 290 T C -0.673 173.846 174.700 -0.301 0.000 0.973 290 T CA -0.468 61.474 62.100 -0.263 0.000 0.996 290 T CB 1.048 69.707 68.868 -0.348 0.000 0.927 290 T HN 0.489 nan 8.240 nan 0.000 0.456 291 A N 3.334 125.909 122.820 -0.407 0.000 2.387 291 A HA 0.923 5.244 4.320 0.000 0.000 0.303 291 A C -1.111 176.385 177.584 -0.147 0.000 1.145 291 A CA -0.847 51.007 52.037 -0.304 0.000 0.801 291 A CB 1.209 20.044 19.000 -0.275 0.000 1.342 291 A HN 0.848 nan 8.150 nan 0.000 0.440 292 I N 0.104 120.723 120.570 0.081 0.000 2.499 292 I HA 0.396 4.566 4.170 0.000 0.000 0.288 292 I C -1.260 175.024 176.117 0.279 0.000 1.048 292 I CA -0.464 60.956 61.300 0.200 0.000 1.062 292 I CB 1.782 39.856 38.000 0.124 0.000 1.238 292 I HN 0.599 nan 8.210 nan 0.000 0.426 293 Q N 5.625 125.609 119.800 0.307 0.000 2.306 293 Q HA 0.468 4.808 4.340 0.000 0.000 0.265 293 Q C -0.766 175.386 176.000 0.254 0.000 1.022 293 Q CA -0.855 55.079 55.803 0.218 0.000 0.853 293 Q CB 2.238 31.025 28.738 0.081 0.000 1.327 293 Q HN 0.579 nan 8.270 nan 0.000 0.449 294 R N 1.072 121.658 120.500 0.143 0.000 2.490 294 R HA 0.472 4.812 4.340 0.000 0.000 0.280 294 R C -0.637 175.595 176.300 -0.114 0.000 1.077 294 R CA 0.115 56.164 56.100 -0.085 0.000 1.065 294 R CB 0.375 30.633 30.300 -0.070 0.000 1.003 294 R HN 0.557 nan 8.270 nan 0.000 0.470 295 L N 2.821 123.928 121.223 -0.194 0.000 2.303 295 L HA 0.590 4.930 4.340 0.000 0.000 0.266 295 L C -0.510 176.282 176.870 -0.130 0.000 1.011 295 L CA -0.806 53.944 54.840 -0.150 0.000 0.818 295 L CB 2.053 44.024 42.059 -0.146 0.000 1.326 295 L HN 0.813 nan 8.230 nan 0.000 0.435 296 E N 0.003 120.088 120.200 -0.192 0.000 2.390 296 E HA 0.371 4.721 4.350 0.000 0.000 0.280 296 E C -2.213 174.277 176.600 -0.184 0.000 0.992 296 E CA -0.924 55.426 56.400 -0.084 0.000 0.790 296 E CB 1.377 31.069 29.700 -0.013 0.000 1.248 296 E HN 0.319 nan 8.360 nan 0.000 0.447 297 W N 1.270 122.518 121.300 -0.087 0.000 2.606 297 W HA 0.518 5.178 4.660 0.000 0.000 0.332 297 W C -0.382 176.135 176.519 -0.003 0.000 1.052 297 W CA -0.604 56.700 57.345 -0.067 0.000 1.223 297 W CB 1.998 31.319 29.460 -0.233 0.000 1.383 297 W HN 0.325 nan 8.180 nan 0.000 0.524 298 K N 2.674 123.257 120.400 0.305 0.000 2.761 298 K HA 0.177 4.497 4.320 0.000 0.000 0.257 298 K C -1.427 175.331 176.600 0.263 0.000 1.053 298 K CA -0.626 55.747 56.287 0.143 0.000 1.035 298 K CB 1.420 33.794 32.500 -0.209 0.000 1.267 298 K HN 0.597 nan 8.250 nan 0.000 0.505 299 D N 1.380 121.906 120.400 0.210 0.000 2.809 299 D HA -0.133 4.508 4.640 0.000 0.000 0.234 299 D C 0.510 176.931 176.300 0.201 0.000 1.111 299 D CA 1.330 55.456 54.000 0.211 0.000 0.726 299 D CB -0.887 40.058 40.800 0.240 0.000 1.089 299 D HN 0.990 nan 8.370 nan 0.000 0.436 300 G N -0.971 107.938 108.800 0.181 0.000 2.246 300 G HA2 -0.239 3.721 3.960 0.000 0.000 0.273 300 G HA3 -0.239 3.721 3.960 0.000 0.000 0.273 300 G C -0.255 174.619 174.900 -0.044 0.000 1.055 300 G CA 0.239 45.390 45.100 0.085 0.000 0.851 300 G HN 0.443 nan 8.290 nan 0.000 0.500 301 W N -0.341 121.185 121.300 0.377 0.000 3.439 301 W HA 0.508 5.168 4.660 0.000 0.000 0.323 301 W C -2.284 174.015 176.519 -0.367 0.000 1.174 301 W CA -2.266 55.067 57.345 -0.020 0.000 1.224 301 W CB 2.130 31.418 29.460 -0.286 0.000 1.348 301 W HN 0.041 nan 8.180 nan 0.000 0.498 302 P HA 0.298 nan 4.420 nan 0.000 0.281 302 P C -1.474 175.549 177.300 -0.461 0.000 1.249 302 P CA -0.214 62.177 63.100 -1.181 0.000 0.810 302 P CB 1.426 32.153 31.700 -1.622 0.000 1.008 303 Y N -0.259 119.815 120.300 -0.375 0.000 2.373 303 Y HA 0.237 4.787 4.550 0.000 0.000 0.336 303 Y C 0.187 175.977 175.900 -0.183 0.000 0.979 303 Y CA -1.118 56.883 58.100 -0.166 0.000 1.080 303 Y CB 2.074 40.482 38.460 -0.088 0.000 1.190 303 Y HN 0.026 nan 8.280 nan 0.000 0.446 304 V N 4.791 124.666 119.914 -0.065 0.000 2.529 304 V HA 0.012 4.132 4.120 0.000 0.000 0.292 304 V C 0.106 176.196 176.094 -0.008 0.000 1.028 304 V CA -0.478 61.785 62.300 -0.061 0.000 1.074 304 V CB 0.621 32.388 31.823 -0.094 0.000 0.958 304 V HN 0.495 nan 8.190 nan 0.000 0.481 305 V N 5.294 125.197 119.914 -0.019 0.000 2.425 305 V HA 0.443 4.563 4.120 0.000 0.000 0.276 305 V C 1.008 177.096 176.094 -0.011 0.000 1.017 305 V CA 1.081 63.377 62.300 -0.008 0.000 1.062 305 V CB 0.082 31.895 31.823 -0.017 0.000 0.997 305 V HN 1.336 nan 8.190 nan 0.000 0.476 306 G N 3.939 112.735 108.800 -0.005 0.000 2.851 306 G HA2 0.320 4.280 3.960 0.000 0.000 0.272 306 G HA3 0.320 4.280 3.960 0.000 0.000 0.272 306 G C 0.415 175.293 174.900 -0.037 0.000 1.100 306 G CA -0.245 44.843 45.100 -0.020 0.000 1.197 306 G HN 2.050 nan 8.290 nan 0.000 0.561 307 G N 1.152 109.954 108.800 0.003 0.000 2.992 307 G HA2 0.029 3.989 3.960 0.000 0.000 0.340 307 G HA3 0.029 3.989 3.960 0.000 0.000 0.340 307 G C 0.737 175.638 174.900 0.001 0.000 1.539 307 G CA 0.438 45.555 45.100 0.029 0.000 0.997 307 G HN 2.237 nan 8.290 nan 0.000 0.561 308 N N 0.539 119.270 118.700 0.051 0.000 2.421 308 N HA 0.294 5.034 4.740 0.000 0.000 0.201 308 N C 0.774 176.300 175.510 0.027 0.000 1.198 308 N CA 0.894 53.945 53.050 0.002 0.000 0.838 308 N CB 0.075 38.549 38.487 -0.023 0.000 1.011 308 N HN 1.102 nan 8.380 nan 0.000 0.463 309 G N 0.504 109.251 108.800 -0.088 0.000 2.417 309 G HA2 0.510 4.470 3.960 0.000 0.000 0.334 309 G HA3 0.510 4.470 3.960 0.000 0.000 0.334 309 G C -2.932 171.815 174.900 -0.255 0.000 1.150 309 G CA -1.512 43.419 45.100 -0.281 0.000 0.923 309 G HN 0.067 nan 8.290 nan 0.000 0.485 310 P HA 0.211 nan 4.420 nan 0.000 0.276 310 P C -0.206 177.052 177.300 -0.069 0.000 1.230 310 P CA -0.150 62.893 63.100 -0.095 0.000 0.776 310 P CB 1.385 33.093 31.700 0.013 0.000 0.888 311 S N 2.456 118.141 115.700 -0.026 0.000 2.585 311 S HA 0.162 4.632 4.470 0.000 0.000 0.277 311 S C 1.295 175.923 174.600 0.046 0.000 1.241 311 S CA -0.557 57.639 58.200 -0.007 0.000 1.041 311 S CB 0.957 64.156 63.200 -0.001 0.000 0.987 311 S HN 0.411 nan 8.310 nan 0.000 0.512 312 L N 1.691 122.940 121.223 0.043 0.000 2.044 312 L HA 0.190 4.530 4.340 0.000 0.000 0.205 312 L C 0.771 177.683 176.870 0.070 0.000 1.075 312 L CA 1.728 56.607 54.840 0.064 0.000 0.747 312 L CB -0.147 41.947 42.059 0.057 0.000 0.903 312 L HN 0.799 nan 8.230 nan 0.000 0.435 313 E N -0.185 120.050 120.200 0.059 0.000 2.199 313 E HA 0.472 4.822 4.350 0.000 0.000 0.265 313 E C -0.741 175.899 176.600 0.066 0.000 0.882 313 E CA -0.609 55.828 56.400 0.062 0.000 0.759 313 E CB 1.162 30.892 29.700 0.050 0.000 1.148 313 E HN 0.344 nan 8.360 nan 0.000 0.412 314 I N -0.200 120.423 120.570 0.087 0.000 3.217 314 I HA 0.583 4.753 4.170 0.000 0.000 0.308 314 I C -0.553 175.629 176.117 0.108 0.000 1.091 314 I CA -1.019 60.344 61.300 0.106 0.000 1.013 314 I CB 1.708 39.804 38.000 0.161 0.000 1.250 314 I HN 0.255 nan 8.210 nan 0.000 0.496 315 D N 2.136 122.612 120.400 0.128 0.000 2.274 315 D HA 0.365 5.005 4.640 0.000 0.000 0.239 315 D C 0.114 176.556 176.300 0.237 0.000 1.104 315 D CA 0.098 54.177 54.000 0.131 0.000 0.840 315 D CB 1.904 42.762 40.800 0.095 0.000 1.100 315 D HN 0.836 nan 8.370 nan 0.000 0.477 316 G N 2.620 111.528 108.800 0.180 0.000 2.535 316 G HA2 0.373 4.333 3.960 0.000 0.000 0.282 316 G HA3 0.373 4.333 3.960 0.000 0.000 0.282 316 G C -2.341 172.729 174.900 0.282 0.000 1.350 316 G CA -0.704 44.508 45.100 0.187 0.000 1.039 316 G HN 0.272 nan 8.290 nan 0.000 0.509 317 P HA 0.229 nan 4.420 nan 0.000 0.276 317 P C -0.338 176.993 177.300 0.052 0.000 1.244 317 P CA -0.438 62.780 63.100 0.196 0.000 0.801 317 P CB 1.205 32.922 31.700 0.029 0.000 1.006 318 S N 0.200 115.920 115.700 0.035 0.000 4.051 318 S HA 0.298 4.768 4.470 0.000 0.000 0.215 318 S C 0.598 175.176 174.600 -0.036 0.000 1.289 318 S CA -0.410 57.789 58.200 -0.003 0.000 0.907 318 S CB -1.412 61.786 63.200 -0.002 0.000 1.603 318 S HN 0.393 nan 8.310 nan 0.000 0.453 319 V N -0.973 118.924 119.914 -0.029 0.000 3.130 319 V HA 0.592 4.712 4.120 0.000 0.000 0.310 319 V C -0.467 175.608 176.094 -0.031 0.000 1.158 319 V CA -1.531 60.761 62.300 -0.015 0.000 1.029 319 V CB 1.624 33.462 31.823 0.024 0.000 1.057 319 V HN 0.344 nan 8.190 nan 0.000 0.436 320 E N 0.866 121.048 120.200 -0.029 0.000 2.373 320 E HA 0.192 4.542 4.350 0.000 0.000 0.267 320 E C -0.023 176.519 176.600 -0.096 0.000 1.032 320 E CA -0.107 56.260 56.400 -0.055 0.000 0.889 320 E CB 0.777 30.448 29.700 -0.048 0.000 0.984 320 E HN 0.817 nan 8.360 nan 0.000 0.425 321 E N 2.299 122.429 120.200 -0.115 0.000 2.373 321 E HA 0.132 4.482 4.350 0.000 0.000 0.267 321 E C -1.280 175.178 176.600 -0.237 0.000 1.032 321 E CA -0.294 56.004 56.400 -0.170 0.000 0.889 321 E CB 0.812 30.424 29.700 -0.146 0.000 0.984 321 E HN 0.179 nan 8.360 nan 0.000 0.425 322 V N 4.681 124.378 119.914 -0.363 0.000 2.419 322 V HA 0.145 4.265 4.120 0.000 0.000 0.287 322 V C 0.076 175.654 176.094 -0.859 0.000 1.017 322 V CA -0.667 61.295 62.300 -0.564 0.000 0.844 322 V CB 1.135 32.584 31.823 -0.623 0.000 1.011 322 V HN 0.743 nan 8.190 nan 0.000 0.429 323 S N 3.800 119.096 115.700 -0.674 0.000 2.693 323 S HA 0.748 5.218 4.470 0.000 0.000 0.276 323 S C -1.020 173.156 174.600 -0.706 0.000 1.192 323 S CA -0.527 57.295 58.200 -0.629 0.000 0.994 323 S CB 1.322 64.365 63.200 -0.262 0.000 1.012 323 S HN 0.550 nan 8.310 nan 0.000 0.550 324 W N 0.210 121.511 121.300 0.002 0.000 2.844 324 W HA 0.448 5.108 4.660 0.000 0.000 0.340 324 W C -0.141 176.398 176.519 0.034 0.000 1.093 324 W CA -0.968 56.393 57.345 0.028 0.000 1.212 324 W CB 1.093 30.588 29.460 0.060 0.000 1.422 324 W HN 0.906 nan 8.180 nan 0.000 0.515 325 E N 1.712 122.080 120.200 0.279 0.000 2.404 325 E HA 0.104 4.454 4.350 0.000 0.000 0.261 325 E C -0.194 176.502 176.600 0.160 0.000 1.074 325 E CA -0.588 55.907 56.400 0.158 0.000 0.917 325 E CB 1.024 30.792 29.700 0.113 0.000 0.965 325 E HN 0.297 nan 8.360 nan 0.000 0.433 326 K N 1.685 122.136 120.400 0.085 0.000 2.447 326 K HA -0.065 4.255 4.320 0.000 0.000 0.281 326 K C -0.040 176.615 176.600 0.091 0.000 1.031 326 K CA 0.167 56.486 56.287 0.053 0.000 1.019 326 K CB 0.366 32.809 32.500 -0.094 0.000 0.918 326 K HN 0.611 nan 8.250 nan 0.000 0.476 327 D N 3.882 124.421 120.400 0.231 0.000 2.336 327 D HA -0.028 4.612 4.640 0.000 0.000 0.228 327 D C -0.471 176.052 176.300 0.372 0.000 1.120 327 D CA 0.004 54.168 54.000 0.274 0.000 0.839 327 D CB -0.388 40.617 40.800 0.341 0.000 0.932 327 D HN 0.456 nan 8.370 nan 0.000 0.509 328 Y N -2.441 117.965 120.300 0.176 0.000 2.592 328 Y HA 0.518 5.068 4.550 0.000 0.000 0.334 328 Y C -1.430 174.525 175.900 0.092 0.000 1.136 328 Y CA -1.533 56.652 58.100 0.142 0.000 1.042 328 Y CB 0.742 39.339 38.460 0.228 0.000 1.325 328 Y HN -0.365 nan 8.280 nan 0.000 0.457 329 D N 2.687 123.167 120.400 0.134 0.000 2.308 329 D HA 0.076 4.716 4.640 0.000 0.000 0.251 329 D C 0.809 177.179 176.300 0.117 0.000 1.127 329 D CA 0.027 54.046 54.000 0.030 0.000 0.876 329 D CB 1.922 42.755 40.800 0.055 0.000 1.176 329 D HN 0.948 nan 8.370 nan 0.000 0.446 330 E N 2.614 122.799 120.200 -0.025 0.000 2.049 330 E HA -0.217 4.133 4.350 0.000 0.000 0.198 330 E C 0.246 176.905 176.600 0.099 0.000 1.007 330 E CA 1.161 57.600 56.400 0.065 0.000 0.809 330 E CB 0.271 29.946 29.700 -0.042 0.000 0.749 330 E HN 0.210 nan 8.360 nan 0.000 0.450 331 K N 1.315 121.721 120.400 0.010 0.000 2.299 331 K HA 0.040 4.360 4.320 0.000 0.000 0.268 331 K C -1.352 175.241 176.600 -0.011 0.000 1.075 331 K CA -0.445 55.822 56.287 -0.033 0.000 0.936 331 K CB 0.962 33.351 32.500 -0.185 0.000 1.228 331 K HN -0.047 nan 8.250 nan 0.000 0.454 332 D N 3.712 124.139 120.400 0.047 0.000 2.380 332 D HA 0.040 4.680 4.640 0.000 0.000 0.230 332 D C -0.081 176.073 176.300 -0.243 0.000 1.154 332 D CA -0.046 53.935 54.000 -0.031 0.000 0.859 332 D CB 1.124 41.965 40.800 0.068 0.000 1.045 332 D HN 0.561 nan 8.370 nan 0.000 0.495 333 D N 3.024 123.347 120.400 -0.128 0.000 2.340 333 D HA -0.056 4.584 4.640 0.000 0.000 0.220 333 D C 0.024 176.340 176.300 0.027 0.000 1.039 333 D CA 0.003 53.968 54.000 -0.058 0.000 0.866 333 D CB 0.075 40.880 40.800 0.009 0.000 0.913 333 D HN 0.401 nan 8.370 nan 0.000 0.523 334 F N 0.369 120.428 119.950 0.182 0.000 2.975 334 F HA -0.196 4.331 4.527 0.000 0.000 0.319 334 F C 0.932 176.800 175.800 0.113 0.000 0.976 334 F CA -0.139 57.951 58.000 0.150 0.000 1.072 334 F CB -1.982 37.100 39.000 0.136 0.000 1.165 334 F HN 0.011 nan 8.300 nan 0.000 0.758 335 D N -0.615 119.918 120.400 0.221 0.000 2.327 335 D HA 0.143 4.783 4.640 0.000 0.000 0.205 335 D C 1.855 178.237 176.300 0.136 0.000 0.989 335 D CA 1.153 55.243 54.000 0.151 0.000 0.873 335 D CB 0.095 40.955 40.800 0.099 0.000 0.955 335 D HN 0.485 nan 8.370 nan 0.000 0.515 336 G N 0.985 109.875 108.800 0.149 0.000 2.485 336 G HA2 0.104 4.064 3.960 0.000 0.000 0.260 336 G HA3 0.104 4.064 3.960 0.000 0.000 0.260 336 G C 0.469 175.431 174.900 0.104 0.000 1.459 336 G CA 0.095 45.261 45.100 0.110 0.000 1.060 336 G HN 0.084 nan 8.290 nan 0.000 0.546 337 D N -2.212 118.235 120.400 0.078 0.000 2.469 337 D HA 0.167 4.807 4.640 0.000 0.000 0.215 337 D C 0.226 176.562 176.300 0.060 0.000 1.154 337 D CA 0.002 54.041 54.000 0.066 0.000 0.832 337 D CB 0.495 41.324 40.800 0.047 0.000 1.008 337 D HN 0.131 nan 8.370 nan 0.000 0.506 338 T N 0.693 115.292 114.554 0.074 0.000 2.912 338 T HA 0.420 4.770 4.350 0.000 0.000 0.299 338 T C -0.059 174.715 174.700 0.123 0.000 1.052 338 T CA -0.621 61.522 62.100 0.072 0.000 0.996 338 T CB 2.065 70.959 68.868 0.044 0.000 1.070 338 T HN -0.007 nan 8.240 nan 0.000 0.465 339 L N 3.047 124.352 121.223 0.137 0.000 2.456 339 L HA 0.232 4.572 4.340 0.000 0.000 0.272 339 L C 1.362 178.399 176.870 0.278 0.000 1.189 339 L CA -0.496 54.494 54.840 0.251 0.000 0.846 339 L CB 0.273 42.447 42.059 0.191 0.000 1.111 339 L HN 0.625 nan 8.230 nan 0.000 0.475 340 N N 1.892 120.824 118.700 0.386 0.000 2.353 340 N HA -0.132 4.608 4.740 0.000 0.000 0.248 340 N C 1.061 176.673 175.510 0.169 0.000 1.240 340 N CA 0.229 53.403 53.050 0.207 0.000 0.862 340 N CB 0.523 39.092 38.487 0.137 0.000 1.086 340 N HN 0.730 nan 8.380 nan 0.000 0.453 341 H N 1.761 120.744 119.070 -0.146 0.000 2.559 341 H HA 0.028 4.584 4.556 0.000 0.000 0.273 341 H C 0.533 175.671 175.328 -0.316 0.000 1.000 341 H CA 0.363 56.282 56.048 -0.214 0.000 1.195 341 H CB 0.024 29.633 29.762 -0.255 0.000 1.368 341 H HN 0.575 nan 8.280 nan 0.000 0.592 342 H N 0.314 119.305 119.070 -0.133 0.000 2.546 342 H HA 0.009 4.565 4.556 0.000 0.000 0.277 342 H C -0.226 174.908 175.328 -0.323 0.000 1.004 342 H CA 0.143 55.968 56.048 -0.372 0.000 1.231 342 H CB -0.129 29.292 29.762 -0.570 0.000 1.382 342 H HN 0.285 nan 8.280 nan 0.000 0.580 343 F N 1.812 121.746 119.950 -0.027 0.000 2.410 343 F HA 0.277 4.804 4.527 0.000 0.000 0.348 343 F C 0.729 176.505 175.800 -0.039 0.000 1.106 343 F CA -0.285 57.670 58.000 -0.075 0.000 1.163 343 F CB 0.917 39.878 39.000 -0.066 0.000 1.129 343 F HN -0.082 nan 8.300 nan 0.000 0.516 344 Q N 0.854 120.764 119.800 0.182 0.000 2.433 344 Q HA 0.581 4.921 4.340 0.000 0.000 0.279 344 Q C -0.562 175.555 176.000 0.195 0.000 1.105 344 Q CA -1.033 54.885 55.803 0.192 0.000 0.815 344 Q CB 2.816 31.697 28.738 0.239 0.000 1.403 344 Q HN 0.722 nan 8.270 nan 0.000 0.435 345 T N -2.127 112.563 114.554 0.226 0.000 2.942 345 T HA 0.607 4.958 4.350 0.000 0.000 0.289 345 T C -0.182 174.527 174.700 0.016 0.000 1.044 345 T CA -0.859 61.287 62.100 0.077 0.000 1.023 345 T CB 0.647 69.527 68.868 0.019 0.000 1.123 345 T HN 0.388 nan 8.240 nan 0.000 0.512 346 L N 2.541 123.609 121.223 -0.259 0.000 2.315 346 L HA 0.391 4.731 4.340 0.000 0.000 0.283 346 L C 1.407 178.123 176.870 -0.255 0.000 1.089 346 L CA -0.295 54.258 54.840 -0.479 0.000 0.833 346 L CB 0.219 41.956 42.059 -0.536 0.000 1.170 346 L HN 0.886 nan 8.230 nan 0.000 0.442 347 R N 1.404 121.796 120.500 -0.180 0.000 3.075 347 R HA -0.263 4.077 4.340 0.000 0.000 0.235 347 R C -0.060 176.134 176.300 -0.176 0.000 0.799 347 R CA 2.154 58.185 56.100 -0.114 0.000 1.783 347 R CB -1.276 28.912 30.300 -0.186 0.000 1.344 347 R HN 0.725 nan 8.270 nan 0.000 0.587 348 I N -2.118 118.243 120.570 -0.347 0.000 2.865 348 I HA 0.612 4.783 4.170 0.000 0.000 0.302 348 I C -2.708 172.909 176.117 -0.833 0.000 1.140 348 I CA -2.892 57.994 61.300 -0.690 0.000 1.021 348 I CB 2.474 40.248 38.000 -0.377 0.000 1.233 348 I HN -0.252 nan 8.210 nan 0.000 0.427 349 P HA 0.233 nan 4.420 nan 0.000 0.271 349 P C -1.061 176.094 177.300 -0.241 0.000 1.218 349 P CA -0.034 62.783 63.100 -0.471 0.000 0.780 349 P CB 0.993 32.514 31.700 -0.299 0.000 0.901 350 L N 2.490 123.644 121.223 -0.116 0.000 2.265 350 L HA 0.428 4.768 4.340 0.000 0.000 0.289 350 L C 1.441 178.275 176.870 -0.060 0.000 1.033 350 L CA -0.525 54.261 54.840 -0.090 0.000 0.814 350 L CB 1.062 43.076 42.059 -0.076 0.000 1.203 350 L HN 0.456 nan 8.230 nan 0.000 0.423 351 G N 1.661 110.424 108.800 -0.062 0.000 2.653 351 G HA2 0.100 4.060 3.960 0.000 0.000 0.265 351 G HA3 0.100 4.060 3.960 0.000 0.000 0.265 351 G C 0.589 175.470 174.900 -0.031 0.000 1.237 351 G CA -0.363 44.709 45.100 -0.046 0.000 0.946 351 G HN 0.714 nan 8.290 nan 0.000 0.522 352 E N 0.148 120.330 120.200 -0.029 0.000 2.418 352 E HA -0.108 4.242 4.350 0.000 0.000 0.197 352 E C 1.662 178.245 176.600 -0.029 0.000 1.026 352 E CA 0.855 57.247 56.400 -0.013 0.000 0.862 352 E CB 0.119 29.809 29.700 -0.017 0.000 0.799 352 E HN 0.670 nan 8.360 nan 0.000 0.518 353 D N 0.132 120.483 120.400 -0.082 0.000 2.371 353 D HA -0.099 4.541 4.640 0.000 0.000 0.221 353 D C 1.604 177.830 176.300 -0.124 0.000 0.986 353 D CA 0.556 54.448 54.000 -0.180 0.000 0.899 353 D CB -0.004 40.696 40.800 -0.166 0.000 0.902 353 D HN 0.297 nan 8.370 nan 0.000 0.530 354 I N -0.689 119.900 120.570 0.031 0.000 4.046 354 I HA 0.267 4.438 4.170 0.000 0.000 0.285 354 I C 0.491 176.698 176.117 0.150 0.000 1.183 354 I CA -0.008 61.363 61.300 0.118 0.000 1.337 354 I CB 0.571 38.578 38.000 0.011 0.000 1.478 354 I HN -0.027 nan 8.210 nan 0.000 0.452 355 A N 0.645 123.500 122.820 0.058 0.000 2.353 355 A HA 0.731 5.051 4.320 0.000 0.000 0.299 355 A C -0.575 177.004 177.584 -0.008 0.000 1.089 355 A CA -0.279 51.751 52.037 -0.011 0.000 0.736 355 A CB 1.469 20.418 19.000 -0.084 0.000 1.195 355 A HN 0.051 nan 8.150 nan 0.000 0.447 356 T N 2.026 116.569 114.554 -0.019 0.000 2.982 356 T HA 0.442 4.792 4.350 0.000 0.000 0.321 356 T C -0.525 174.157 174.700 -0.030 0.000 1.229 356 T CA -0.418 61.680 62.100 -0.004 0.000 1.044 356 T CB 0.674 69.573 68.868 0.050 0.000 1.184 356 T HN 0.361 nan 8.240 nan 0.000 0.477 357 L N 3.766 124.984 121.223 -0.009 0.000 2.607 357 L HA 0.408 4.749 4.340 0.000 0.000 0.228 357 L C 1.903 178.799 176.870 0.044 0.000 1.123 357 L CA 0.772 55.623 54.840 0.019 0.000 0.890 357 L CB -0.477 41.612 42.059 0.050 0.000 1.103 357 L HN 0.701 nan 8.230 nan 0.000 0.468 358 K N -0.394 120.023 120.400 0.029 0.000 2.356 358 K HA 0.181 4.501 4.320 0.000 0.000 0.195 358 K C 1.954 178.565 176.600 0.018 0.000 1.037 358 K CA 0.684 56.988 56.287 0.028 0.000 1.014 358 K CB 0.590 33.101 32.500 0.019 0.000 0.815 358 K HN 0.167 nan 8.250 nan 0.000 0.507 359 A N 1.418 124.240 122.820 0.004 0.000 1.898 359 A HA -0.011 4.309 4.320 0.000 0.000 0.214 359 A C 1.087 178.643 177.584 -0.047 0.000 1.183 359 A CA 0.721 52.740 52.037 -0.030 0.000 0.622 359 A CB 0.090 19.055 19.000 -0.057 0.000 0.824 359 A HN 0.092 nan 8.150 nan 0.000 0.444 360 R N 0.225 120.709 120.500 -0.027 0.000 2.473 360 R HA 0.375 4.716 4.340 0.000 0.000 0.303 360 R C -3.160 173.211 176.300 0.119 0.000 1.002 360 R CA -2.283 53.807 56.100 -0.018 0.000 0.884 360 R CB 1.511 31.714 30.300 -0.161 0.000 1.173 360 R HN 0.046 nan 8.270 nan 0.000 0.464 361 P HA 0.027 nan 4.420 nan 0.000 0.264 361 P C 0.345 177.844 177.300 0.332 0.000 1.183 361 P CA 0.849 64.061 63.100 0.187 0.000 0.763 361 P CB 0.756 32.539 31.700 0.137 0.000 0.807 362 G N 1.099 110.058 108.800 0.264 0.000 2.203 362 G HA2 -0.240 3.720 3.960 0.000 0.000 0.263 362 G HA3 -0.240 3.720 3.960 0.000 0.000 0.263 362 G C -0.252 174.765 174.900 0.194 0.000 1.012 362 G CA 0.176 45.420 45.100 0.241 0.000 0.749 362 G HN 0.712 nan 8.290 nan 0.000 0.512 363 H N -1.863 117.338 119.070 0.218 0.000 2.679 363 H HA 0.573 5.129 4.556 0.000 0.000 0.360 363 H C -0.117 175.200 175.328 -0.019 0.000 1.105 363 H CA -0.917 55.249 56.048 0.197 0.000 1.196 363 H CB 1.650 31.503 29.762 0.152 0.000 1.636 363 H HN 0.259 nan 8.280 nan 0.000 0.531 364 L N 2.747 123.811 121.223 -0.265 0.000 2.361 364 L HA 0.290 4.630 4.340 0.000 0.000 0.278 364 L C -0.106 176.732 176.870 -0.054 0.000 1.113 364 L CA 0.160 54.736 54.840 -0.441 0.000 0.849 364 L CB 0.081 41.471 42.059 -1.116 0.000 1.155 364 L HN 0.506 nan 8.230 nan 0.000 0.452 365 R N 5.851 126.311 120.500 -0.067 0.000 2.294 365 R HA 0.506 4.846 4.340 0.000 0.000 0.319 365 R C -1.511 174.721 176.300 -0.113 0.000 0.984 365 R CA -0.664 55.387 56.100 -0.082 0.000 0.861 365 R CB 0.818 30.983 30.300 -0.225 0.000 1.104 365 R HN 0.713 nan 8.270 nan 0.000 0.451 366 L N 5.342 126.536 121.223 -0.048 0.000 2.319 366 L HA 0.383 4.723 4.340 0.000 0.000 0.281 366 L C -0.870 175.940 176.870 -0.100 0.000 1.005 366 L CA -0.916 53.896 54.840 -0.047 0.000 0.828 366 L CB 1.211 43.282 42.059 0.020 0.000 1.227 366 L HN 0.497 nan 8.230 nan 0.000 0.415 367 Y N 1.389 121.721 120.300 0.053 0.000 2.402 367 Y HA 0.286 4.836 4.550 0.000 0.000 0.333 367 Y C 1.294 177.207 175.900 0.022 0.000 1.076 367 Y CA -0.106 58.043 58.100 0.082 0.000 1.299 367 Y CB 1.029 39.513 38.460 0.040 0.000 1.197 367 Y HN 0.617 nan 8.280 nan 0.000 0.517 368 G N 4.827 113.722 108.800 0.158 0.000 2.313 368 G HA2 0.263 4.223 3.960 0.000 0.000 0.250 368 G HA3 0.263 4.223 3.960 0.000 0.000 0.250 368 G C 0.327 175.254 174.900 0.046 0.000 1.281 368 G CA -0.503 44.633 45.100 0.059 0.000 0.917 368 G HN 0.535 nan 8.290 nan 0.000 0.501 369 R N 1.681 122.173 120.500 -0.015 0.000 2.769 369 R HA 0.325 4.665 4.340 0.000 0.000 0.117 369 R C 0.360 176.667 176.300 0.012 0.000 1.152 369 R CA -0.590 55.507 56.100 -0.004 0.000 0.887 369 R CB -0.267 30.021 30.300 -0.020 0.000 1.099 369 R HN 0.652 nan 8.270 nan 0.000 0.398 370 E N 1.121 121.333 120.200 0.020 0.000 2.351 370 E HA 0.148 4.499 4.350 0.000 0.000 0.255 370 E C 0.024 176.679 176.600 0.091 0.000 1.188 370 E CA -0.337 56.096 56.400 0.054 0.000 0.940 370 E CB 0.559 30.297 29.700 0.064 0.000 1.094 370 E HN 0.457 nan 8.360 nan 0.000 0.474 371 S N -0.011 115.740 115.700 0.084 0.000 2.598 371 S HA -0.001 4.469 4.470 0.000 0.000 0.256 371 S C 0.998 175.586 174.600 -0.020 0.000 1.350 371 S CA -0.367 57.864 58.200 0.051 0.000 0.984 371 S CB 0.261 63.505 63.200 0.072 0.000 0.930 371 S HN 0.497 nan 8.310 nan 0.000 0.577 372 L N 0.861 121.924 121.223 -0.268 0.000 2.549 372 L HA 0.004 4.344 4.340 0.000 0.000 0.229 372 L C 2.401 179.275 176.870 0.008 0.000 1.158 372 L CA 1.195 55.756 54.840 -0.465 0.000 0.842 372 L CB -0.797 40.418 42.059 -1.406 0.000 0.952 372 L HN 1.031 nan 8.230 nan 0.000 0.452 373 T N -5.505 109.138 114.554 0.149 0.000 3.122 373 T HA 0.075 4.425 4.350 0.000 0.000 0.250 373 T C 0.746 175.546 174.700 0.166 0.000 1.067 373 T CA -0.187 62.050 62.100 0.228 0.000 0.966 373 T CB 0.171 69.183 68.868 0.239 0.000 1.002 373 T HN 0.087 nan 8.240 nan 0.000 0.542 374 S N 0.716 116.500 115.700 0.140 0.000 2.499 374 S HA 0.414 4.884 4.470 0.000 0.000 0.279 374 S C 0.717 175.381 174.600 0.107 0.000 1.219 374 S CA -0.899 57.408 58.200 0.178 0.000 1.062 374 S CB 0.781 64.093 63.200 0.186 0.000 0.978 374 S HN 0.444 nan 8.310 nan 0.000 0.489 375 R N 3.025 123.561 120.500 0.059 0.000 2.391 375 R HA 0.217 4.557 4.340 0.000 0.000 0.249 375 R C -0.204 175.780 176.300 -0.526 0.000 0.957 375 R CA 0.298 56.251 56.100 -0.244 0.000 1.093 375 R CB 0.029 30.120 30.300 -0.349 0.000 1.156 375 R HN 0.605 nan 8.270 nan 0.000 0.526 376 F N -1.078 118.851 119.950 -0.035 0.000 2.322 376 F HA 0.213 4.740 4.527 0.000 0.000 0.223 376 F C 0.846 176.606 175.800 -0.067 0.000 1.054 376 F CA -0.045 57.927 58.000 -0.047 0.000 1.129 376 F CB 0.224 39.205 39.000 -0.032 0.000 1.438 376 F HN -0.350 nan 8.300 nan 0.000 0.597 377 T N 2.186 116.828 114.554 0.146 0.000 2.977 377 T HA 0.358 4.708 4.350 0.000 0.000 0.346 377 T C -0.791 173.913 174.700 0.006 0.000 1.140 377 T CA -0.546 61.573 62.100 0.032 0.000 1.040 377 T CB 0.669 69.550 68.868 0.022 0.000 1.046 377 T HN 0.084 nan 8.240 nan 0.000 0.494 378 Q N 1.686 121.468 119.800 -0.030 0.000 2.316 378 Q HA 0.609 4.949 4.340 0.000 0.000 0.264 378 Q C -0.355 175.574 176.000 -0.118 0.000 0.987 378 Q CA -0.878 54.890 55.803 -0.057 0.000 0.852 378 Q CB 2.183 30.919 28.738 -0.002 0.000 1.287 378 Q HN 0.733 nan 8.270 nan 0.000 0.448 379 A N 3.649 126.330 122.820 -0.231 0.000 2.915 379 A HA 0.324 4.644 4.320 0.000 0.000 0.292 379 A C -1.105 176.305 177.584 -0.289 0.000 1.632 379 A CA 0.137 52.040 52.037 -0.225 0.000 1.337 379 A CB -0.536 18.359 19.000 -0.176 0.000 1.111 379 A HN 0.502 nan 8.150 nan 0.000 0.569 380 F N 2.351 122.092 119.950 -0.349 0.000 2.585 380 F HA 0.539 5.066 4.527 0.000 0.000 0.319 380 F C -1.229 174.445 175.800 -0.209 0.000 1.165 380 F CA -1.392 56.439 58.000 -0.281 0.000 0.949 380 F CB 2.042 40.925 39.000 -0.194 0.000 1.218 380 F HN 0.098 nan 8.300 nan 0.000 0.453 381 V N 5.434 125.105 119.914 -0.405 0.000 2.443 381 V HA 0.910 5.030 4.120 0.000 0.000 0.293 381 V C -0.509 175.209 176.094 -0.626 0.000 1.021 381 V CA -0.448 61.544 62.300 -0.515 0.000 0.848 381 V CB 1.117 32.577 31.823 -0.604 0.000 0.998 381 V HN 1.033 nan 8.190 nan 0.000 0.424 382 A N 5.440 128.003 122.820 -0.428 0.000 2.556 382 A HA 1.024 5.345 4.320 0.000 0.000 0.294 382 A C -0.695 176.927 177.584 0.063 0.000 1.091 382 A CA -0.945 50.918 52.037 -0.291 0.000 0.704 382 A CB 2.125 20.766 19.000 -0.598 0.000 1.300 382 A HN 0.974 nan 8.150 nan 0.000 0.406 383 R N 0.428 120.941 120.500 0.022 0.000 2.807 383 R HA 0.769 5.110 4.340 0.000 0.000 0.276 383 R C -0.734 175.231 176.300 -0.558 0.000 0.979 383 R CA -0.904 55.052 56.100 -0.239 0.000 0.928 383 R CB 1.257 31.278 30.300 -0.464 0.000 1.191 383 R HN 0.611 nan 8.270 nan 0.000 0.471 384 R N 0.839 120.725 120.500 -1.025 0.000 2.623 384 R HA 0.030 4.370 4.340 0.000 0.000 0.271 384 R C -0.632 175.280 176.300 -0.648 0.000 1.043 384 R CA 0.022 55.402 56.100 -1.200 0.000 1.083 384 R CB 0.348 30.046 30.300 -1.005 0.000 0.974 384 R HN 0.473 nan 8.270 nan 0.000 0.436 385 W N 2.340 123.260 121.300 -0.634 0.000 2.308 385 W HA 0.053 4.713 4.660 0.000 0.000 0.324 385 W C 0.815 177.060 176.519 -0.457 0.000 1.387 385 W CA 0.168 57.250 57.345 -0.438 0.000 1.250 385 W CB 0.422 29.818 29.460 -0.107 0.000 1.257 385 W HN 0.581 nan 8.180 nan 0.000 0.554 386 Q N 1.548 121.191 119.800 -0.262 0.000 2.140 386 Q HA 0.093 4.433 4.340 0.000 0.000 0.227 386 Q C -0.710 174.807 176.000 -0.805 0.000 0.798 386 Q CA 0.166 55.678 55.803 -0.486 0.000 0.987 386 Q CB 0.820 29.220 28.738 -0.562 0.000 1.161 386 Q HN 0.547 nan 8.270 nan 0.000 0.480 387 H N -2.552 116.518 119.070 0.000 0.000 3.012 387 H HA 0.196 4.752 4.556 0.000 0.000 0.367 387 H C -0.413 174.959 175.328 0.073 0.000 1.211 387 H CA -0.709 55.361 56.048 0.036 0.000 1.139 387 H CB 0.856 30.696 29.762 0.130 0.000 1.838 387 H HN -0.139 nan 8.280 nan 0.000 0.550 388 F N -0.121 120.004 119.950 0.293 0.000 2.259 388 F HA -0.007 4.520 4.527 0.000 0.000 0.298 388 F C 0.463 176.108 175.800 -0.258 0.000 1.088 388 F CA 0.816 58.844 58.000 0.045 0.000 1.358 388 F CB -0.028 38.954 39.000 -0.030 0.000 1.040 388 F HN 0.458 nan 8.300 nan 0.000 0.505 389 H N -0.844 118.382 119.070 0.259 0.000 2.587 389 H HA 0.477 5.034 4.556 0.000 0.000 0.325 389 H C -0.659 174.684 175.328 0.026 0.000 1.012 389 H CA -1.087 54.986 56.048 0.041 0.000 1.213 389 H CB 0.760 30.544 29.762 0.036 0.000 1.431 389 H HN -0.029 nan 8.280 nan 0.000 0.492 390 F N 0.277 120.135 119.950 -0.152 0.000 2.713 390 F HA 0.633 5.160 4.527 0.000 0.000 0.311 390 F C -2.115 173.498 175.800 -0.311 0.000 1.141 390 F CA -1.267 56.546 58.000 -0.312 0.000 0.939 390 F CB 0.804 39.503 39.000 -0.503 0.000 1.325 390 F HN 0.390 nan 8.300 nan 0.000 0.453 391 V N 1.612 121.488 119.914 -0.064 0.000 2.604 391 V HA 0.951 5.071 4.120 0.000 0.000 0.305 391 V C -1.025 175.077 176.094 0.013 0.000 1.043 391 V CA -0.157 62.082 62.300 -0.102 0.000 0.888 391 V CB 1.317 33.044 31.823 -0.159 0.000 0.995 391 V HN 1.532 nan 8.190 nan 0.000 0.429 392 A N 5.144 127.988 122.820 0.041 0.000 2.475 392 A HA 0.920 5.240 4.320 0.000 0.000 0.301 392 A C -0.895 176.661 177.584 -0.046 0.000 1.059 392 A CA -0.537 51.498 52.037 -0.003 0.000 0.710 392 A CB 1.909 21.021 19.000 0.186 0.000 1.288 392 A HN 0.945 nan 8.150 nan 0.000 0.408 393 E N 0.250 120.355 120.200 -0.158 0.000 2.392 393 E HA 0.657 5.007 4.350 0.000 0.000 0.279 393 E C -1.469 175.168 176.600 0.062 0.000 0.964 393 E CA -0.343 56.095 56.400 0.063 0.000 0.777 393 E CB 2.268 32.062 29.700 0.156 0.000 1.249 393 E HN 0.717 nan 8.360 nan 0.000 0.449 394 T N 1.446 116.115 114.554 0.192 0.000 2.843 394 T HA 0.459 4.809 4.350 0.000 0.000 0.302 394 T C -1.933 172.720 174.700 -0.079 0.000 1.232 394 T CA -0.731 61.408 62.100 0.065 0.000 1.009 394 T CB 1.496 70.617 68.868 0.421 0.000 1.254 394 T HN 0.399 nan 8.240 nan 0.000 0.504 395 K N 2.650 122.823 120.400 -0.378 0.000 2.578 395 K HA 0.715 5.035 4.320 0.000 0.000 0.250 395 K C -1.969 174.508 176.600 -0.206 0.000 0.955 395 K CA -0.663 55.322 56.287 -0.503 0.000 0.825 395 K CB 1.804 33.715 32.500 -0.983 0.000 1.151 395 K HN 0.426 nan 8.250 nan 0.000 0.432 396 V N 2.297 122.184 119.914 -0.046 0.000 2.841 396 V HA 0.548 4.668 4.120 0.000 0.000 0.310 396 V C -1.560 174.576 176.094 0.070 0.000 1.090 396 V CA -0.399 61.850 62.300 -0.085 0.000 0.930 396 V CB 2.208 33.776 31.823 -0.424 0.000 1.014 396 V HN 0.833 nan 8.190 nan 0.000 0.425 397 S N 6.111 121.788 115.700 -0.038 0.000 2.456 397 S HA 0.826 5.296 4.470 0.000 0.000 0.316 397 S C -1.418 173.154 174.600 -0.047 0.000 1.089 397 S CA -0.388 57.718 58.200 -0.156 0.000 1.101 397 S CB 0.685 63.694 63.200 -0.317 0.000 0.995 397 S HN 0.897 nan 8.310 nan 0.000 0.468 398 F N 4.820 124.628 119.950 -0.237 0.000 2.639 398 F HA 0.473 5.001 4.527 0.000 0.000 0.326 398 F C -1.143 174.550 175.800 -0.179 0.000 1.150 398 F CA -0.688 57.176 58.000 -0.226 0.000 1.057 398 F CB 1.347 40.241 39.000 -0.176 0.000 1.300 398 F HN 0.569 nan 8.300 nan 0.000 0.486 399 R N 6.325 126.393 120.500 -0.719 0.000 2.402 399 R HA 0.344 4.684 4.340 0.000 0.000 0.290 399 R C -2.874 172.901 176.300 -0.874 0.000 1.321 399 R CA -1.661 54.061 56.100 -0.629 0.000 1.283 399 R CB 1.253 31.321 30.300 -0.386 0.000 1.111 399 R HN 0.285 nan 8.270 nan 0.000 0.578 400 P HA 0.057 nan 4.420 nan 0.000 0.276 400 P C 0.668 177.714 177.300 -0.424 0.000 1.230 400 P CA -0.018 62.683 63.100 -0.664 0.000 0.776 400 P CB 1.053 32.569 31.700 -0.307 0.000 0.888 401 T N -1.671 112.564 114.554 -0.532 0.000 3.069 401 T HA 0.201 4.551 4.350 0.000 0.000 0.252 401 T C 0.483 174.382 174.700 -1.335 0.000 1.053 401 T CA 0.026 61.648 62.100 -0.798 0.000 0.964 401 T CB -0.237 68.309 68.868 -0.538 0.000 1.005 401 T HN 0.568 nan 8.240 nan 0.000 0.532 402 T N 0.236 114.232 114.554 -0.931 0.000 2.830 402 T HA 0.441 4.791 4.350 0.000 0.000 0.322 402 T C -0.387 174.206 174.700 -0.179 0.000 1.501 402 T CA -0.804 60.803 62.100 -0.822 0.000 1.036 402 T CB 0.600 69.009 68.868 -0.765 0.000 1.379 402 T HN 0.090 nan 8.240 nan 0.000 0.493 403 F N 1.138 121.247 119.950 0.265 0.000 2.699 403 F HA 0.276 4.803 4.527 0.000 0.000 0.298 403 F C 1.931 177.824 175.800 0.156 0.000 1.154 403 F CA 0.145 58.306 58.000 0.269 0.000 1.457 403 F CB -0.710 38.450 39.000 0.267 0.000 1.106 403 F HN 0.537 nan 8.300 nan 0.000 0.585 404 Q N 0.499 120.230 119.800 -0.114 0.000 2.472 404 Q HA 0.051 4.391 4.340 0.000 0.000 0.208 404 Q C 0.042 176.078 176.000 0.061 0.000 0.958 404 Q CA 0.470 56.276 55.803 0.006 0.000 0.932 404 Q CB -0.006 28.654 28.738 -0.130 0.000 1.007 404 Q HN 0.591 nan 8.270 nan 0.000 0.508 405 Q N 0.402 120.255 119.800 0.087 0.000 2.312 405 Q HA 0.393 4.733 4.340 0.000 0.000 0.263 405 Q C -0.839 175.365 176.000 0.340 0.000 0.995 405 Q CA -0.482 55.443 55.803 0.204 0.000 0.853 405 Q CB 2.153 30.998 28.738 0.178 0.000 1.300 405 Q HN 0.053 nan 8.270 nan 0.000 0.448 406 S N 0.154 116.041 115.700 0.312 0.000 2.579 406 S HA 0.932 5.402 4.470 0.000 0.000 0.272 406 S C -1.480 173.020 174.600 -0.166 0.000 1.141 406 S CA -0.850 57.487 58.200 0.229 0.000 0.843 406 S CB 1.986 65.276 63.200 0.150 0.000 1.122 406 S HN 0.703 nan 8.310 nan 0.000 0.468 407 A N 0.250 122.895 122.820 -0.292 0.000 2.517 407 A HA 1.011 5.331 4.320 0.000 0.000 0.297 407 A C -0.047 177.529 177.584 -0.013 0.000 1.050 407 A CA -0.235 51.595 52.037 -0.345 0.000 0.694 407 A CB 1.158 19.560 19.000 -0.995 0.000 1.277 407 A HN 2.157 nan 8.150 nan 0.000 0.400 408 G N -0.440 108.460 108.800 0.166 0.000 2.488 408 G HA2 0.610 4.570 3.960 0.000 0.000 0.301 408 G HA3 0.610 4.570 3.960 0.000 0.000 0.301 408 G C -2.106 172.987 174.900 0.321 0.000 1.339 408 G CA -0.532 44.702 45.100 0.223 0.000 0.803 408 G HN 1.548 nan 8.290 nan 0.000 0.482 409 L N 0.715 122.140 121.223 0.336 0.000 2.275 409 L HA 0.784 5.125 4.340 0.000 0.000 0.288 409 L C -0.478 176.635 176.870 0.405 0.000 1.046 409 L CA -0.655 54.448 54.840 0.439 0.000 0.805 409 L CB 1.453 43.823 42.059 0.518 0.000 1.193 409 L HN 0.378 nan 8.230 nan 0.000 0.426 410 V N 4.841 125.023 119.914 0.446 0.000 2.604 410 V HA 0.525 4.645 4.120 0.000 0.000 0.305 410 V C -0.396 176.044 176.094 0.578 0.000 1.043 410 V CA -0.888 61.654 62.300 0.402 0.000 0.888 410 V CB 1.845 33.748 31.823 0.134 0.000 0.995 410 V HN 0.759 nan 8.190 nan 0.000 0.429 411 N N 2.987 122.033 118.700 0.577 0.000 2.424 411 N HA 0.460 5.200 4.740 0.000 0.000 0.271 411 N C -1.588 174.249 175.510 0.545 0.000 0.985 411 N CA -0.274 53.118 53.050 0.571 0.000 0.921 411 N CB 2.335 41.091 38.487 0.449 0.000 1.149 411 N HN 0.795 nan 8.380 nan 0.000 0.492 412 Y N 2.052 122.589 120.300 0.394 0.000 2.406 412 Y HA 0.178 4.728 4.550 0.000 0.000 0.340 412 Y C -0.582 175.521 175.900 0.338 0.000 0.975 412 Y CA -0.648 57.707 58.100 0.426 0.000 1.056 412 Y CB 1.305 40.108 38.460 0.572 0.000 1.210 412 Y HN 0.524 nan 8.280 nan 0.000 0.448 413 Y N 4.041 124.268 120.300 -0.122 0.000 2.439 413 Y HA 0.273 4.823 4.550 0.000 0.000 0.281 413 Y C -0.200 175.587 175.900 -0.189 0.000 1.145 413 Y CA 0.961 59.007 58.100 -0.089 0.000 1.252 413 Y CB 0.463 38.840 38.460 -0.138 0.000 1.271 413 Y HN 0.746 nan 8.280 nan 0.000 0.516 414 N N -2.362 116.077 118.700 -0.435 0.000 2.972 414 N HA 0.098 4.838 4.740 0.000 0.000 0.262 414 N C 0.369 175.604 175.510 -0.458 0.000 1.478 414 N CA 0.163 52.971 53.050 -0.404 0.000 0.841 414 N CB 0.418 38.845 38.487 -0.099 0.000 1.512 414 N HN 0.054 nan 8.380 nan 0.000 0.548 415 T N -3.059 111.466 114.554 -0.047 0.000 2.918 415 T HA -0.191 4.159 4.350 0.000 0.000 0.271 415 T C 0.757 175.584 174.700 0.211 0.000 1.104 415 T CA 1.500 63.702 62.100 0.170 0.000 1.114 415 T CB -0.373 68.580 68.868 0.142 0.000 0.855 415 T HN 0.614 nan 8.240 nan 0.000 0.518 416 Q N 0.234 120.034 119.800 0.001 0.000 2.189 416 Q HA 0.273 4.613 4.340 0.000 0.000 0.223 416 Q C -0.371 175.433 176.000 -0.328 0.000 0.828 416 Q CA -0.158 55.573 55.803 -0.121 0.000 0.967 416 Q CB 0.677 29.342 28.738 -0.121 0.000 1.139 416 Q HN 0.499 nan 8.270 nan 0.000 0.497 417 N N 1.160 119.680 118.700 -0.300 0.000 2.558 417 N HA 0.248 4.988 4.740 0.000 0.000 0.285 417 N C -1.471 173.948 175.510 -0.153 0.000 1.112 417 N CA -0.168 52.701 53.050 -0.301 0.000 0.857 417 N CB 1.621 39.989 38.487 -0.198 0.000 1.376 417 N HN 0.163 nan 8.380 nan 0.000 0.526 418 W N 0.171 121.419 121.300 -0.086 0.000 2.986 418 W HA 0.412 5.072 4.660 0.000 0.000 0.345 418 W C -1.341 175.218 176.519 0.067 0.000 1.191 418 W CA -0.869 56.469 57.345 -0.012 0.000 1.170 418 W CB 0.505 29.948 29.460 -0.030 0.000 1.438 418 W HN 0.260 nan 8.180 nan 0.000 0.567 419 T N -0.760 114.136 114.554 0.570 0.000 2.896 419 T HA 0.730 5.080 4.350 0.000 0.000 0.297 419 T C -1.254 173.700 174.700 0.424 0.000 1.108 419 T CA -0.598 61.764 62.100 0.437 0.000 1.004 419 T CB 2.544 71.507 68.868 0.159 0.000 1.159 419 T HN 0.750 nan 8.240 nan 0.000 0.499 420 T N 1.009 115.667 114.554 0.173 0.000 3.012 420 T HA 0.530 4.880 4.350 0.000 0.000 0.330 420 T C -2.140 172.372 174.700 -0.315 0.000 1.321 420 T CA -0.677 61.419 62.100 -0.008 0.000 1.067 420 T CB 1.482 70.361 68.868 0.019 0.000 1.235 420 T HN 0.868 nan 8.240 nan 0.000 0.479 421 L N 5.836 126.804 121.223 -0.425 0.000 2.276 421 L HA 0.685 5.025 4.340 0.000 0.000 0.286 421 L C -0.385 176.480 176.870 -0.007 0.000 1.024 421 L CA 0.059 54.721 54.840 -0.295 0.000 0.826 421 L CB 0.821 42.685 42.059 -0.324 0.000 1.211 421 L HN 0.760 nan 8.230 nan 0.000 0.422 422 Q N 4.412 124.227 119.800 0.026 0.000 2.397 422 Q HA 0.608 4.949 4.340 0.000 0.000 0.275 422 Q C -1.323 174.750 176.000 0.121 0.000 1.090 422 Q CA -0.940 54.912 55.803 0.081 0.000 0.809 422 Q CB 2.133 30.904 28.738 0.055 0.000 1.362 422 Q HN 0.624 nan 8.270 nan 0.000 0.431 423 I N 2.087 122.759 120.570 0.170 0.000 2.371 423 I HA 0.338 4.508 4.170 0.000 0.000 0.290 423 I C 0.216 176.535 176.117 0.335 0.000 1.028 423 I CA 0.028 61.477 61.300 0.250 0.000 1.345 423 I CB 1.471 39.681 38.000 0.350 0.000 1.407 423 I HN 0.792 nan 8.210 nan 0.000 0.501 424 T N 4.511 119.232 114.554 0.278 0.000 2.626 424 T HA 0.490 4.841 4.350 0.000 0.000 0.279 424 T C -2.080 172.809 174.700 0.315 0.000 0.983 424 T CA -0.541 61.752 62.100 0.321 0.000 1.059 424 T CB 1.223 70.268 68.868 0.295 0.000 1.396 424 T HN 0.569 nan 8.240 nan 0.000 0.519 425 W N 1.058 122.439 121.300 0.135 0.000 2.864 425 W HA 0.699 5.359 4.660 0.000 0.000 0.343 425 W C -1.449 175.208 176.519 0.230 0.000 1.109 425 W CA -0.529 56.882 57.345 0.110 0.000 1.192 425 W CB 1.200 30.666 29.460 0.011 0.000 1.426 425 W HN 0.705 nan 8.180 nan 0.000 0.529 426 H N 3.035 121.699 119.070 -0.677 0.000 2.894 426 H HA 0.179 4.735 4.556 0.000 0.000 0.367 426 H C 0.233 174.779 175.328 -1.303 0.000 1.144 426 H CA -0.297 55.354 56.048 -0.662 0.000 1.180 426 H CB 2.380 31.944 29.762 -0.331 0.000 1.758 426 H HN 0.629 nan 8.280 nan 0.000 0.541 427 E N 2.324 121.722 120.200 -1.336 0.000 2.097 427 E HA -0.229 4.121 4.350 0.000 0.000 0.196 427 E C 1.514 177.819 176.600 -0.492 0.000 1.000 427 E CA 2.078 57.982 56.400 -0.827 0.000 0.804 427 E CB 0.352 29.828 29.700 -0.374 0.000 0.740 427 E HN 0.639 nan 8.360 nan 0.000 0.454 428 E N 0.397 120.400 120.200 -0.329 0.000 2.099 428 E HA 0.012 4.362 4.350 0.000 0.000 0.191 428 E C 1.348 177.929 176.600 -0.032 0.000 0.962 428 E CA 0.933 57.299 56.400 -0.058 0.000 0.826 428 E CB 0.184 29.937 29.700 0.088 0.000 0.788 428 E HN -0.009 nan 8.360 nan 0.000 0.461 429 K N -0.032 120.428 120.400 0.101 0.000 2.418 429 K HA 0.182 4.502 4.320 0.000 0.000 0.195 429 K C 0.983 177.485 176.600 -0.164 0.000 1.035 429 K CA 0.412 56.665 56.287 -0.057 0.000 1.003 429 K CB 0.354 32.772 32.500 -0.137 0.000 0.793 429 K HN 0.290 nan 8.250 nan 0.000 0.494 430 G N 2.326 110.903 108.800 -0.372 0.000 2.527 430 G HA2 -0.348 3.612 3.960 0.000 0.000 0.268 430 G HA3 -0.348 3.612 3.960 0.000 0.000 0.268 430 G C -0.513 174.176 174.900 -0.351 0.000 1.175 430 G CA -0.080 44.739 45.100 -0.468 0.000 0.962 430 G HN 0.361 nan 8.290 nan 0.000 0.560 431 R N 1.045 121.498 120.500 -0.077 0.000 2.389 431 R HA 0.536 4.876 4.340 0.000 0.000 0.295 431 R C 0.333 176.629 176.300 -0.007 0.000 1.075 431 R CA 0.416 56.532 56.100 0.027 0.000 1.005 431 R CB -0.294 30.021 30.300 0.026 0.000 0.987 431 R HN 0.935 nan 8.270 nan 0.000 0.452 432 I N 0.842 121.436 120.570 0.039 0.000 3.095 432 I HA 0.467 4.637 4.170 0.000 0.000 0.310 432 I C -1.347 174.807 176.117 0.063 0.000 1.196 432 I CA -1.295 60.019 61.300 0.023 0.000 0.985 432 I CB 2.011 40.000 38.000 -0.019 0.000 1.250 432 I HN 0.399 nan 8.210 nan 0.000 0.446 433 L N 2.220 123.458 121.223 0.024 0.000 2.334 433 L HA 0.682 5.023 4.340 0.000 0.000 0.273 433 L C -0.618 176.242 176.870 -0.017 0.000 1.013 433 L CA -0.217 54.628 54.840 0.009 0.000 0.816 433 L CB 1.877 43.882 42.059 -0.090 0.000 1.278 433 L HN 0.897 nan 8.230 nan 0.000 0.431 434 E N 2.991 123.198 120.200 0.011 0.000 2.407 434 E HA 0.496 4.847 4.350 0.000 0.000 0.279 434 E C -1.868 174.745 176.600 0.022 0.000 1.012 434 E CA -0.939 55.473 56.400 0.019 0.000 0.800 434 E CB 1.737 31.463 29.700 0.044 0.000 1.276 434 E HN 0.370 nan 8.360 nan 0.000 0.452 435 L N 1.769 123.019 121.223 0.046 0.000 2.325 435 L HA 0.624 4.964 4.340 0.000 0.000 0.279 435 L C -0.127 176.809 176.870 0.110 0.000 1.054 435 L CA -0.764 54.109 54.840 0.055 0.000 0.804 435 L CB 1.494 43.658 42.059 0.174 0.000 1.200 435 L HN 0.612 nan 8.230 nan 0.000 0.436 436 M N 2.638 122.319 119.600 0.135 0.000 2.324 436 M HA 0.435 4.915 4.480 0.000 0.000 0.288 436 M C -0.955 175.508 176.300 0.271 0.000 1.097 436 M CA -0.304 55.128 55.300 0.220 0.000 0.928 436 M CB 2.383 35.157 32.600 0.290 0.000 1.648 436 M HN 0.707 nan 8.290 nan 0.000 0.460 437 T N 0.685 115.314 114.554 0.125 0.000 2.908 437 T HA 0.702 5.052 4.350 0.000 0.000 0.290 437 T C -1.184 173.218 174.700 -0.498 0.000 1.034 437 T CA -0.737 61.328 62.100 -0.057 0.000 1.010 437 T CB 1.684 70.614 68.868 0.104 0.000 1.068 437 T HN 0.830 nan 8.240 nan 0.000 0.481 438 C N 2.776 121.502 119.300 -0.957 0.000 2.441 438 C HA 0.744 5.204 4.460 0.000 0.000 0.318 438 C C -1.424 173.231 174.990 -0.559 0.000 1.222 438 C CA -0.430 58.001 59.018 -0.979 0.000 1.474 438 C CB 0.563 27.188 27.740 -1.858 0.000 2.125 438 C HN 1.034 nan 8.230 nan 0.000 0.479 439 D N 3.142 123.378 120.400 -0.273 0.000 2.542 439 D HA 0.305 4.945 4.640 0.000 0.000 0.252 439 D C -0.102 176.213 176.300 0.025 0.000 1.222 439 D CA -0.047 53.915 54.000 -0.064 0.000 0.895 439 D CB 0.384 41.226 40.800 0.071 0.000 1.207 439 D HN 0.842 nan 8.370 nan 0.000 0.558 440 H N 2.989 121.984 119.070 -0.124 0.000 2.557 440 H HA -0.230 4.326 4.556 0.000 0.000 0.319 440 H C 1.305 176.577 175.328 -0.094 0.000 1.102 440 H CA 0.735 56.718 56.048 -0.110 0.000 1.126 440 H CB -0.861 28.831 29.762 -0.118 0.000 1.498 440 H HN 0.439 nan 8.280 nan 0.000 0.411 441 L N -2.973 118.205 121.223 -0.075 0.000 4.982 441 L HA -0.244 4.096 4.340 0.000 0.000 0.402 441 L C -0.096 176.740 176.870 -0.056 0.000 0.863 441 L CA 1.444 56.251 54.840 -0.056 0.000 1.876 441 L CB -0.820 41.240 42.059 0.003 0.000 1.554 441 L HN 0.218 nan 8.230 nan 0.000 0.603 442 V N 1.111 120.994 119.914 -0.053 0.000 2.488 442 V HA 0.364 4.484 4.120 0.000 0.000 0.277 442 V C 0.643 176.678 176.094 -0.099 0.000 1.046 442 V CA -0.185 62.087 62.300 -0.047 0.000 0.986 442 V CB 1.254 33.065 31.823 -0.019 0.000 0.989 442 V HN 0.049 nan 8.190 nan 0.000 0.475 443 V N 4.360 124.231 119.914 -0.072 0.000 2.472 443 V HA 0.429 4.549 4.120 0.000 0.000 0.290 443 V C -0.273 175.802 176.094 -0.033 0.000 1.037 443 V CA -0.435 61.814 62.300 -0.084 0.000 0.908 443 V CB 1.865 33.677 31.823 -0.019 0.000 0.985 443 V HN 0.970 nan 8.190 nan 0.000 0.454 444 D N 2.226 122.611 120.400 -0.025 0.000 2.481 444 D HA 0.493 5.133 4.640 0.000 0.000 0.244 444 D C -0.683 175.648 176.300 0.052 0.000 1.057 444 D CA -0.434 53.575 54.000 0.015 0.000 0.848 444 D CB 1.908 42.718 40.800 0.018 0.000 1.388 444 D HN 0.537 nan 8.370 nan 0.000 0.475 445 Q N 3.236 123.067 119.800 0.052 0.000 2.571 445 Q HA 0.253 4.593 4.340 0.000 0.000 0.243 445 Q C -1.739 174.294 176.000 0.055 0.000 1.055 445 Q CA -1.657 54.186 55.803 0.068 0.000 0.815 445 Q CB 1.844 30.619 28.738 0.060 0.000 1.151 445 Q HN 0.332 nan 8.270 nan 0.000 0.519 446 P HA -0.179 nan 4.420 nan 0.000 0.218 446 P C 0.480 177.800 177.300 0.033 0.000 1.146 446 P CA 1.227 64.353 63.100 0.044 0.000 0.813 446 P CB 0.308 32.044 31.700 0.060 0.000 0.778 447 L N -0.631 120.617 121.223 0.043 0.000 2.741 447 L HA 0.173 4.513 4.340 0.000 0.000 0.237 447 L C 1.299 178.169 176.870 -0.001 0.000 1.178 447 L CA -0.658 54.195 54.840 0.022 0.000 0.973 447 L CB -0.527 41.548 42.059 0.026 0.000 1.255 447 L HN -0.023 nan 8.230 nan 0.000 0.498 448 R N 0.914 121.416 120.500 0.003 0.000 2.537 448 R HA 0.041 4.381 4.340 0.000 0.000 0.281 448 R C 0.935 177.219 176.300 -0.027 0.000 0.988 448 R CA 1.011 57.105 56.100 -0.010 0.000 1.077 448 R CB 0.036 30.338 30.300 0.003 0.000 0.932 448 R HN 0.274 nan 8.270 nan 0.000 0.409 449 G N 3.673 112.441 108.800 -0.053 0.000 2.328 449 G HA2 -0.411 3.549 3.960 0.000 0.000 0.256 449 G HA3 -0.411 3.549 3.960 0.000 0.000 0.256 449 G C 0.588 175.446 174.900 -0.071 0.000 1.014 449 G CA 0.700 45.762 45.100 -0.063 0.000 0.620 449 G HN 0.797 nan 8.290 nan 0.000 0.530 450 R N 0.422 120.888 120.500 -0.056 0.000 2.748 450 R HA 0.569 4.909 4.340 0.000 0.000 0.395 450 R C -0.283 175.987 176.300 -0.048 0.000 1.128 450 R CA -0.407 55.667 56.100 -0.043 0.000 1.042 450 R CB 0.305 30.596 30.300 -0.015 0.000 1.392 450 R HN 0.314 nan 8.270 nan 0.000 0.582 451 E N 1.105 121.251 120.200 -0.090 0.000 2.398 451 E HA 0.090 4.440 4.350 0.000 0.000 0.263 451 E C -0.034 176.521 176.600 -0.074 0.000 1.046 451 E CA -0.141 56.206 56.400 -0.089 0.000 0.908 451 E CB 0.681 30.299 29.700 -0.137 0.000 0.963 451 E HN 0.153 nan 8.360 nan 0.000 0.431 452 I N 3.023 123.552 120.570 -0.069 0.000 2.337 452 I HA 0.045 4.215 4.170 0.000 0.000 0.291 452 I C -0.291 175.831 176.117 0.009 0.000 1.046 452 I CA -0.482 60.789 61.300 -0.049 0.000 1.324 452 I CB 0.194 38.067 38.000 -0.212 0.000 1.409 452 I HN 0.224 nan 8.210 nan 0.000 0.494 453 V N 7.798 127.735 119.914 0.037 0.000 2.485 453 V HA 0.051 4.171 4.120 0.000 0.000 0.287 453 V C 0.537 176.668 176.094 0.062 0.000 1.022 453 V CA -0.429 61.886 62.300 0.024 0.000 1.067 453 V CB 0.889 32.717 31.823 0.009 0.000 0.967 453 V HN 0.394 nan 8.190 nan 0.000 0.479 454 V N 8.150 128.039 119.914 -0.043 0.000 2.385 454 V HA 0.265 4.385 4.120 0.000 0.000 0.269 454 V C -1.933 174.000 176.094 -0.268 0.000 1.043 454 V CA -1.639 60.498 62.300 -0.271 0.000 0.906 454 V CB 1.075 32.753 31.823 -0.242 0.000 0.995 454 V HN 0.779 nan 8.190 nan 0.000 0.467 455 P HA 0.098 nan 4.420 nan 0.000 0.269 455 P C 0.562 177.754 177.300 -0.181 0.000 1.209 455 P CA -0.077 62.907 63.100 -0.193 0.000 0.776 455 P CB 0.722 32.330 31.700 -0.153 0.000 0.876 456 D N 0.998 121.333 120.400 -0.108 0.000 2.182 456 D HA -0.185 4.455 4.640 0.000 0.000 0.201 456 D C 0.923 177.169 176.300 -0.090 0.000 0.986 456 D CA 1.300 55.247 54.000 -0.089 0.000 0.847 456 D CB -0.102 40.665 40.800 -0.056 0.000 0.942 456 D HN 0.429 nan 8.370 nan 0.000 0.467 457 D N -0.439 119.913 120.400 -0.080 0.000 2.340 457 D HA -0.056 4.584 4.640 0.000 0.000 0.220 457 D C 0.248 176.512 176.300 -0.060 0.000 1.039 457 D CA -0.068 53.899 54.000 -0.056 0.000 0.866 457 D CB -0.221 40.562 40.800 -0.028 0.000 0.913 457 D HN 0.207 nan 8.370 nan 0.000 0.523 458 I N 1.667 122.172 120.570 -0.107 0.000 2.379 458 I HA 0.079 4.249 4.170 0.000 0.000 0.290 458 I C 1.468 177.530 176.117 -0.093 0.000 1.063 458 I CA -0.045 61.198 61.300 -0.095 0.000 1.351 458 I CB 0.957 38.812 38.000 -0.242 0.000 1.410 458 I HN 0.070 nan 8.210 nan 0.000 0.505 459 E N 5.523 125.687 120.200 -0.061 0.000 2.112 459 E HA -0.083 4.267 4.350 0.000 0.000 0.190 459 E C -0.523 175.886 176.600 -0.319 0.000 0.979 459 E CA 1.021 57.291 56.400 -0.217 0.000 0.814 459 E CB 0.417 29.982 29.700 -0.225 0.000 0.762 459 E HN 0.533 nan 8.360 nan 0.000 0.460 460 Y N -0.505 119.815 120.300 0.033 0.000 2.442 460 Y HA 0.380 4.930 4.550 0.000 0.000 0.344 460 Y C -0.773 175.165 175.900 0.063 0.000 0.976 460 Y CA -0.981 57.107 58.100 -0.021 0.000 1.040 460 Y CB 2.196 40.587 38.460 -0.114 0.000 1.228 460 Y HN -0.279 nan 8.280 nan 0.000 0.451 461 V N 4.144 124.192 119.914 0.223 0.000 2.459 461 V HA 0.371 4.491 4.120 0.000 0.000 0.295 461 V C -1.031 175.191 176.094 0.213 0.000 1.029 461 V CA -1.252 61.255 62.300 0.345 0.000 0.874 461 V CB 1.020 33.056 31.823 0.354 0.000 0.985 461 V HN 0.598 nan 8.190 nan 0.000 0.438 462 Y N 5.045 125.491 120.300 0.244 0.000 2.320 462 Y HA 0.701 5.251 4.550 0.000 0.000 0.334 462 Y C 0.037 176.183 175.900 0.411 0.000 1.055 462 Y CA -0.615 57.632 58.100 0.246 0.000 1.143 462 Y CB 1.378 39.844 38.460 0.011 0.000 1.193 462 Y HN 0.422 nan 8.280 nan 0.000 0.477 463 L N 4.549 126.132 121.223 0.601 0.000 2.386 463 L HA 0.695 5.035 4.340 0.000 0.000 0.271 463 L C -0.557 176.646 176.870 0.555 0.000 0.993 463 L CA -0.895 54.294 54.840 0.582 0.000 0.819 463 L CB 2.388 44.719 42.059 0.454 0.000 1.294 463 L HN 0.568 nan 8.230 nan 0.000 0.414 464 R N 1.943 122.753 120.500 0.517 0.000 2.604 464 R HA 0.759 5.100 4.340 0.000 0.000 0.281 464 R C -2.082 174.350 176.300 0.220 0.000 1.020 464 R CA -0.533 55.722 56.100 0.259 0.000 0.899 464 R CB 2.814 33.092 30.300 -0.038 0.000 1.205 464 R HN 0.448 nan 8.270 nan 0.000 0.450 465 V N 2.871 122.824 119.914 0.066 0.000 2.628 465 V HA 0.587 4.707 4.120 0.000 0.000 0.306 465 V C -1.011 174.970 176.094 -0.188 0.000 1.045 465 V CA -0.209 62.003 62.300 -0.148 0.000 0.905 465 V CB 2.324 33.970 31.823 -0.294 0.000 0.997 465 V HN 0.885 nan 8.190 nan 0.000 0.436 466 T N 5.643 120.071 114.554 -0.210 0.000 2.833 466 T HA 0.479 4.829 4.350 0.000 0.000 0.297 466 T C -0.672 173.835 174.700 -0.323 0.000 1.015 466 T CA -0.226 61.721 62.100 -0.256 0.000 0.963 466 T CB 1.139 69.914 68.868 -0.155 0.000 0.955 466 T HN 0.490 nan 8.240 nan 0.000 0.449 467 V N 5.017 124.533 119.914 -0.663 0.000 2.407 467 V HA 0.393 4.513 4.120 0.000 0.000 0.278 467 V C 0.013 175.853 176.094 -0.423 0.000 1.037 467 V CA -0.689 61.185 62.300 -0.711 0.000 0.900 467 V CB 1.396 32.250 31.823 -1.615 0.000 0.983 467 V HN 0.764 nan 8.190 nan 0.000 0.459 468 Q N 4.005 123.694 119.800 -0.185 0.000 2.907 468 Q HA 0.558 4.898 4.340 0.000 0.000 0.262 468 Q C 0.748 176.668 176.000 -0.134 0.000 0.997 468 Q CA 0.183 55.945 55.803 -0.069 0.000 0.797 468 Q CB 1.486 30.262 28.738 0.062 0.000 1.228 468 Q HN 0.979 nan 8.270 nan 0.000 0.466 469 A N 1.901 124.505 122.820 -0.360 0.000 5.110 469 A HA -0.423 3.897 4.320 0.000 0.000 0.349 469 A C 1.812 179.460 177.584 0.107 0.000 1.690 469 A CA 3.058 55.021 52.037 -0.123 0.000 0.696 469 A CB -2.201 16.672 19.000 -0.213 0.000 1.479 469 A HN 0.792 nan 8.150 nan 0.000 0.403 470 T N -1.790 112.816 114.554 0.087 0.000 3.007 470 T HA 0.327 4.677 4.350 0.000 0.000 0.270 470 T C 0.849 175.654 174.700 0.174 0.000 1.107 470 T CA 2.296 64.481 62.100 0.141 0.000 1.118 470 T CB -1.007 67.913 68.868 0.086 0.000 0.889 470 T HN 2.339 nan 8.240 nan 0.000 0.506 471 T N -0.530 114.113 114.554 0.148 0.000 2.896 471 T HA 0.665 5.015 4.350 0.000 0.000 0.297 471 T C -1.166 173.652 174.700 0.197 0.000 1.108 471 T CA -1.135 61.047 62.100 0.136 0.000 1.004 471 T CB 2.067 70.959 68.868 0.040 0.000 1.159 471 T HN 0.549 nan 8.240 nan 0.000 0.499 472 Y N -1.186 119.165 120.300 0.086 0.000 2.655 472 Y HA 0.891 5.441 4.550 0.000 0.000 0.336 472 Y C -1.062 174.900 175.900 0.103 0.000 1.154 472 Y CA -1.325 56.774 58.100 -0.001 0.000 1.055 472 Y CB 1.717 40.114 38.460 -0.105 0.000 1.295 472 Y HN 0.940 nan 8.280 nan 0.000 0.465 473 K N 0.836 121.315 120.400 0.131 0.000 2.527 473 K HA 0.511 4.831 4.320 0.000 0.000 0.260 473 K C -2.190 174.471 176.600 0.102 0.000 0.937 473 K CA -0.735 55.653 56.287 0.168 0.000 0.826 473 K CB 2.010 34.581 32.500 0.119 0.000 1.359 473 K HN 0.726 nan 8.250 nan 0.000 0.434 474 Y N 0.441 120.926 120.300 0.308 0.000 2.419 474 Y HA 0.440 4.990 4.550 0.000 0.000 0.328 474 Y C 0.258 176.325 175.900 0.279 0.000 1.162 474 Y CA -0.049 58.220 58.100 0.282 0.000 1.174 474 Y CB 2.084 40.722 38.460 0.296 0.000 1.228 474 Y HN 0.588 nan 8.280 nan 0.000 0.473 475 S N 0.978 116.968 115.700 0.483 0.000 2.651 475 S HA 0.747 5.217 4.470 0.000 0.000 0.279 475 S C -1.635 173.381 174.600 0.693 0.000 1.148 475 S CA -1.061 57.437 58.200 0.497 0.000 0.837 475 S CB 1.860 65.267 63.200 0.345 0.000 1.138 475 S HN 0.650 nan 8.310 nan 0.000 0.478 476 Y N -1.399 119.170 120.300 0.448 0.000 2.609 476 Y HA 0.893 5.443 4.550 0.000 0.000 0.342 476 Y C -0.622 175.217 175.900 -0.103 0.000 1.058 476 Y CA -0.874 57.401 58.100 0.292 0.000 1.055 476 Y CB 1.482 40.017 38.460 0.125 0.000 1.292 476 Y HN 0.901 nan 8.280 nan 0.000 0.476 477 S N 0.825 116.278 115.700 -0.411 0.000 2.541 477 S HA 0.537 5.007 4.470 0.000 0.000 0.271 477 S C -1.289 173.233 174.600 -0.129 0.000 1.133 477 S CA -0.628 57.078 58.200 -0.823 0.000 0.876 477 S CB 0.783 62.848 63.200 -1.891 0.000 1.105 477 S HN 0.614 nan 8.310 nan 0.000 0.470 478 F N 1.981 121.884 119.950 -0.078 0.000 2.721 478 F HA 0.272 4.799 4.527 0.000 0.000 0.301 478 F C 1.457 177.312 175.800 0.091 0.000 1.096 478 F CA -0.079 57.990 58.000 0.115 0.000 1.308 478 F CB 0.191 39.258 39.000 0.111 0.000 1.086 478 F HN 0.731 nan 8.300 nan 0.000 0.587 479 D N -2.852 117.522 120.400 -0.043 0.000 2.514 479 D HA 0.263 4.903 4.640 0.000 0.000 0.225 479 D C 1.802 177.798 176.300 -0.506 0.000 1.159 479 D CA 0.778 54.709 54.000 -0.115 0.000 0.823 479 D CB 0.110 40.867 40.800 -0.073 0.000 1.097 479 D HN 0.179 nan 8.370 nan 0.000 0.519 480 G N 0.490 108.514 108.800 -1.293 0.000 2.217 480 G HA2 -0.363 3.597 3.960 0.000 0.000 0.246 480 G HA3 -0.363 3.597 3.960 0.000 0.000 0.246 480 G C 0.950 175.531 174.900 -0.533 0.000 0.990 480 G CA 0.707 44.989 45.100 -1.364 0.000 0.627 480 G HN 0.360 nan 8.290 nan 0.000 0.522 481 M N -0.600 118.721 119.600 -0.466 0.000 2.999 481 M HA 0.282 4.763 4.480 0.000 0.000 0.246 481 M C 0.338 176.534 176.300 -0.174 0.000 1.478 481 M CA 0.294 55.487 55.300 -0.179 0.000 1.243 481 M CB 0.223 32.755 32.600 -0.112 0.000 1.213 481 M HN 0.026 nan 8.290 nan 0.000 0.564 482 N N 0.770 119.269 118.700 -0.334 0.000 2.462 482 N HA 0.207 4.947 4.740 0.000 0.000 0.242 482 N C -1.682 173.548 175.510 -0.468 0.000 1.010 482 N CA -0.029 52.867 53.050 -0.258 0.000 0.939 482 N CB 0.771 39.144 38.487 -0.190 0.000 1.127 482 N HN 0.127 nan 8.380 nan 0.000 0.509 483 W N 2.115 123.300 121.300 -0.192 0.000 2.436 483 W HA 0.584 5.244 4.660 0.000 0.000 0.347 483 W C 0.409 176.750 176.519 -0.296 0.000 1.136 483 W CA -0.472 56.730 57.345 -0.238 0.000 1.286 483 W CB 1.002 30.385 29.460 -0.128 0.000 1.253 483 W HN 0.197 nan 8.180 nan 0.000 0.617 484 I N 2.085 122.554 120.570 -0.169 0.000 2.571 484 I HA 0.090 4.261 4.170 0.000 0.000 0.289 484 I C -0.993 175.135 176.117 0.019 0.000 1.115 484 I CA -0.943 60.240 61.300 -0.194 0.000 1.045 484 I CB 1.657 39.366 38.000 -0.484 0.000 1.238 484 I HN 0.164 nan 8.210 nan 0.000 0.424 485 D N 6.507 126.965 120.400 0.098 0.000 2.390 485 D HA 0.311 4.951 4.640 0.000 0.000 0.249 485 D C -0.226 176.208 176.300 0.223 0.000 1.144 485 D CA 0.114 54.216 54.000 0.170 0.000 0.880 485 D CB 0.950 41.820 40.800 0.116 0.000 1.182 485 D HN 0.238 nan 8.370 nan 0.000 0.451 486 L N 4.732 126.137 121.223 0.304 0.000 2.410 486 L HA 0.207 4.547 4.340 0.000 0.000 0.273 486 L C -1.461 175.525 176.870 0.194 0.000 1.152 486 L CA -1.290 53.713 54.840 0.273 0.000 0.855 486 L CB 0.390 42.639 42.059 0.317 0.000 1.129 486 L HN 0.270 nan 8.230 nan 0.000 0.463 487 P HA 0.099 nan 4.420 nan 0.000 0.228 487 P C -0.874 176.433 177.300 0.012 0.000 1.748 487 P CA 0.162 63.301 63.100 0.065 0.000 0.909 487 P CB 0.013 31.741 31.700 0.047 0.000 1.882 488 V N 0.024 119.942 119.914 0.007 0.000 2.668 488 V HA 0.264 4.384 4.120 0.000 0.000 0.304 488 V C 0.083 176.017 176.094 -0.267 0.000 1.071 488 V CA -0.377 61.814 62.300 -0.182 0.000 0.894 488 V CB 2.276 33.943 31.823 -0.261 0.000 1.008 488 V HN 0.032 nan 8.190 nan 0.000 0.425 489 T N 5.358 119.708 114.554 -0.341 0.000 2.767 489 T HA 0.682 5.032 4.350 0.000 0.000 0.288 489 T C -0.534 173.836 174.700 -0.550 0.000 0.963 489 T CA -0.005 61.916 62.100 -0.297 0.000 1.019 489 T CB 0.481 69.259 68.868 -0.150 0.000 0.923 489 T HN 0.289 nan 8.240 nan 0.000 0.468 490 F N 1.425 121.160 119.950 -0.358 0.000 2.432 490 F HA 0.422 4.949 4.527 0.000 0.000 0.329 490 F C 1.004 176.542 175.800 -0.436 0.000 1.076 490 F CA -1.060 56.621 58.000 -0.531 0.000 1.018 490 F CB 1.212 39.556 39.000 -1.093 0.000 1.201 490 F HN 0.456 nan 8.300 nan 0.000 0.489 491 E N 0.449 120.603 120.200 -0.077 0.000 2.151 491 E HA 0.240 4.590 4.350 0.000 0.000 0.275 491 E C 0.026 176.697 176.600 0.118 0.000 0.936 491 E CA -0.312 56.093 56.400 0.008 0.000 0.777 491 E CB 1.540 31.190 29.700 -0.083 0.000 1.108 491 E HN 0.572 nan 8.360 nan 0.000 0.401 492 S N 1.820 117.721 115.700 0.335 0.000 2.423 492 S HA -0.199 4.271 4.470 0.000 0.000 0.231 492 S C 1.739 176.428 174.600 0.147 0.000 1.014 492 S CA 0.900 59.350 58.200 0.416 0.000 0.965 492 S CB -0.336 63.209 63.200 0.575 0.000 0.785 492 S HN 0.696 nan 8.310 nan 0.000 0.495 493 Y N 2.028 122.313 120.300 -0.025 0.000 2.384 493 Y HA 0.030 4.580 4.550 0.000 0.000 0.289 493 Y C 1.561 177.252 175.900 -0.350 0.000 1.152 493 Y CA 0.937 58.916 58.100 -0.201 0.000 1.258 493 Y CB -0.516 37.620 38.460 -0.540 0.000 0.979 493 Y HN 0.045 nan 8.280 nan 0.000 0.549 494 K N -0.009 119.829 120.400 -0.938 0.000 2.439 494 K HA 0.038 4.358 4.320 0.000 0.000 0.197 494 K C 0.106 176.527 176.600 -0.299 0.000 1.041 494 K CA 0.340 56.053 56.287 -0.957 0.000 0.970 494 K CB 0.053 32.005 32.500 -0.913 0.000 0.773 494 K HN 0.233 nan 8.250 nan 0.000 0.479 495 L N 1.080 122.185 121.223 -0.197 0.000 3.073 495 L HA 0.131 4.471 4.340 0.000 0.000 0.242 495 L C -0.018 176.723 176.870 -0.215 0.000 1.317 495 L CA 0.007 54.747 54.840 -0.166 0.000 1.081 495 L CB -0.309 41.612 42.059 -0.229 0.000 1.456 495 L HN -0.046 nan 8.230 nan 0.000 0.525 496 S N -3.836 111.718 115.700 -0.245 0.000 2.600 496 S HA 0.489 4.959 4.470 0.000 0.000 0.300 496 S C 0.574 174.964 174.600 -0.349 0.000 1.087 496 S CA -0.739 57.380 58.200 -0.135 0.000 0.965 496 S CB 2.007 65.318 63.200 0.184 0.000 1.089 496 S HN 0.091 nan 8.310 nan 0.000 0.496 497 D N 1.426 121.730 120.400 -0.160 0.000 2.123 497 D HA -0.101 4.539 4.640 0.000 0.000 0.196 497 D C 0.987 177.246 176.300 -0.067 0.000 0.992 497 D CA 1.889 55.800 54.000 -0.149 0.000 0.833 497 D CB -0.497 40.315 40.800 0.019 0.000 0.954 497 D HN 0.772 nan 8.370 nan 0.000 0.455 498 D N -1.116 119.345 120.400 0.102 0.000 2.269 498 D HA -0.132 4.508 4.640 0.000 0.000 0.208 498 D C 1.524 178.017 176.300 0.322 0.000 0.963 498 D CA 0.369 54.474 54.000 0.175 0.000 0.864 498 D CB -0.162 40.720 40.800 0.136 0.000 0.936 498 D HN 0.233 nan 8.370 nan 0.000 0.505 499 Y N 1.004 121.471 120.300 0.278 0.000 2.516 499 Y HA 0.071 4.621 4.550 0.000 0.000 0.291 499 Y C 0.188 176.197 175.900 0.182 0.000 1.131 499 Y CA 0.136 58.419 58.100 0.305 0.000 1.281 499 Y CB 0.196 38.793 38.460 0.229 0.000 1.013 499 Y HN -0.177 nan 8.280 nan 0.000 0.554 500 I N 2.469 123.040 120.570 0.002 0.000 2.452 500 I HA 0.004 4.174 4.170 0.000 0.000 0.287 500 I C 0.898 177.041 176.117 0.045 0.000 1.079 500 I CA -0.096 61.182 61.300 -0.036 0.000 1.387 500 I CB 1.032 38.925 38.000 -0.178 0.000 1.404 500 I HN 0.106 nan 8.210 nan 0.000 0.522 501 K N 3.680 124.196 120.400 0.192 0.000 2.555 501 K HA -0.024 4.296 4.320 0.000 0.000 0.193 501 K C 1.606 178.218 176.600 0.019 0.000 1.032 501 K CA 0.469 56.764 56.287 0.014 0.000 1.004 501 K CB -0.187 32.233 32.500 -0.133 0.000 0.804 501 K HN 0.709 nan 8.250 nan 0.000 0.496 502 S N -0.032 115.679 115.700 0.017 0.000 2.478 502 S HA 0.051 4.521 4.470 0.000 0.000 0.222 502 S C 1.008 175.602 174.600 -0.010 0.000 1.008 502 S CA 0.201 58.404 58.200 0.005 0.000 0.928 502 S CB 0.157 63.353 63.200 -0.007 0.000 0.781 502 S HN 0.210 nan 8.310 nan 0.000 0.518 503 R N 0.291 120.761 120.500 -0.050 0.000 3.569 503 R HA -0.149 4.191 4.340 0.000 0.000 0.372 503 R C 0.583 176.703 176.300 -0.299 0.000 0.548 503 R CA 1.191 57.244 56.100 -0.078 0.000 1.528 503 R CB -2.172 28.150 30.300 0.038 0.000 1.868 503 R HN 0.616 nan 8.270 nan 0.000 0.376 504 A N 0.518 123.154 122.820 -0.306 0.000 3.026 504 A HA 0.636 4.956 4.320 0.000 0.000 0.272 504 A C 0.133 177.303 177.584 -0.689 0.000 1.782 504 A CA 0.679 52.361 52.037 -0.592 0.000 1.451 504 A CB -0.311 18.593 19.000 -0.160 0.000 1.081 504 A HN 0.490 nan 8.150 nan 0.000 0.611 505 A N 1.253 123.448 122.820 -1.042 0.000 2.815 505 A HA 0.657 4.977 4.320 0.000 0.000 0.318 505 A C -0.577 176.709 177.584 -0.497 0.000 1.186 505 A CA -0.317 51.427 52.037 -0.488 0.000 0.754 505 A CB 0.080 18.955 19.000 -0.208 0.000 1.151 505 A HN 0.488 nan 8.150 nan 0.000 0.452 506 F N 0.834 120.559 119.950 -0.375 0.000 2.698 506 F HA 0.162 4.689 4.527 0.000 0.000 0.304 506 F C 1.682 176.998 175.800 -0.807 0.000 1.108 506 F CA 0.431 57.987 58.000 -0.739 0.000 1.263 506 F CB 0.062 38.221 39.000 -1.402 0.000 1.013 506 F HN 0.530 nan 8.300 nan 0.000 0.532 507 T N -2.509 111.757 114.554 -0.480 0.000 2.435 507 T HA 0.842 5.192 4.350 0.000 0.000 0.177 507 T C 0.745 175.065 174.700 -0.633 0.000 0.716 507 T CA 0.092 61.613 62.100 -0.964 0.000 1.523 507 T CB 0.615 68.864 68.868 -1.031 0.000 2.878 507 T HN 0.203 nan 8.240 nan 0.000 0.405 508 G N -0.055 108.414 108.800 -0.551 0.000 2.336 508 G HA2 0.552 4.513 3.960 0.000 0.000 0.300 508 G HA3 0.552 4.513 3.960 0.000 0.000 0.300 508 G C -1.087 173.755 174.900 -0.095 0.000 1.375 508 G CA -0.494 44.553 45.100 -0.088 0.000 0.885 508 G HN 0.934 nan 8.290 nan 0.000 0.599 509 A N -0.498 122.236 122.820 -0.144 0.000 2.425 509 A HA 0.763 5.083 4.320 0.000 0.000 0.249 509 A C -0.654 176.768 177.584 -0.270 0.000 1.084 509 A CA 0.286 52.091 52.037 -0.387 0.000 0.781 509 A CB 0.020 18.153 19.000 -1.446 0.000 1.019 509 A HN 0.879 nan 8.150 nan 0.000 0.490 510 F N 0.289 120.146 119.950 -0.154 0.000 2.593 510 F HA 0.605 5.132 4.527 0.000 0.000 0.320 510 F C 0.087 176.096 175.800 0.348 0.000 1.060 510 F CA -0.713 57.293 58.000 0.009 0.000 0.940 510 F CB 2.409 41.283 39.000 -0.209 0.000 1.268 510 F HN 0.455 nan 8.300 nan 0.000 0.475 511 V N 1.576 121.817 119.914 0.545 0.000 2.638 511 V HA 0.971 5.091 4.120 0.000 0.000 0.306 511 V C -0.675 175.694 176.094 0.458 0.000 1.052 511 V CA 0.135 62.813 62.300 0.630 0.000 0.885 511 V CB 1.252 33.495 31.823 0.701 0.000 0.999 511 V HN 0.933 nan 8.190 nan 0.000 0.424 512 G N 5.266 114.359 108.800 0.488 0.000 2.561 512 G HA2 0.513 4.473 3.960 0.000 0.000 0.310 512 G HA3 0.513 4.473 3.960 0.000 0.000 0.310 512 G C -1.683 173.413 174.900 0.327 0.000 1.292 512 G CA -0.951 44.249 45.100 0.166 0.000 0.811 512 G HN 0.731 nan 8.290 nan 0.000 0.482 513 M N 1.265 120.869 119.600 0.006 0.000 2.294 513 M HA 0.466 4.946 4.480 0.000 0.000 0.335 513 M C -0.865 175.460 176.300 0.042 0.000 1.079 513 M CA -0.738 54.451 55.300 -0.184 0.000 0.982 513 M CB 2.162 34.147 32.600 -1.026 0.000 1.651 513 M HN 0.600 nan 8.290 nan 0.000 0.437 514 H N 1.448 120.532 119.070 0.022 0.000 2.717 514 H HA 0.587 5.143 4.556 0.000 0.000 0.366 514 H C -1.892 173.437 175.328 0.001 0.000 1.132 514 H CA -0.621 55.419 56.048 -0.013 0.000 1.180 514 H CB 2.285 31.886 29.762 -0.269 0.000 1.678 514 H HN 0.883 nan 8.280 nan 0.000 0.537 515 C N 5.610 124.739 119.300 -0.286 0.000 2.535 515 C HA 0.589 5.049 4.460 0.000 0.000 0.319 515 C C -0.728 174.145 174.990 -0.195 0.000 1.171 515 C CA -0.649 58.270 59.018 -0.164 0.000 1.394 515 C CB 0.762 28.418 27.740 -0.139 0.000 1.990 515 C HN 1.003 nan 8.230 nan 0.000 0.466 516 R N 3.561 124.065 120.500 0.007 0.000 2.494 516 R HA 0.596 4.936 4.340 0.000 0.000 0.305 516 R C -1.483 174.868 176.300 0.085 0.000 0.959 516 R CA -0.105 56.038 56.100 0.072 0.000 0.864 516 R CB 1.258 31.654 30.300 0.160 0.000 1.159 516 R HN 0.739 nan 8.270 nan 0.000 0.446 517 D N 3.374 123.815 120.400 0.070 0.000 2.404 517 D HA 0.230 4.870 4.640 0.000 0.000 0.267 517 D C 0.683 177.006 176.300 0.038 0.000 1.194 517 D CA -0.371 53.670 54.000 0.069 0.000 0.910 517 D CB 1.319 42.164 40.800 0.075 0.000 1.090 517 D HN 0.834 nan 8.370 nan 0.000 0.511 518 G N 1.316 110.138 108.800 0.038 0.000 2.535 518 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 518 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 518 G C 1.315 176.209 174.900 -0.011 0.000 1.122 518 G CA 1.049 46.164 45.100 0.025 0.000 0.769 518 G HN 0.478 nan 8.290 nan 0.000 0.549 519 S N -1.107 114.569 115.700 -0.039 0.000 2.486 519 S HA 0.362 4.832 4.470 0.000 0.000 0.220 519 S C 1.793 176.362 174.600 -0.051 0.000 1.011 519 S CA 1.039 59.196 58.200 -0.072 0.000 0.921 519 S CB 0.052 63.176 63.200 -0.128 0.000 0.785 519 S HN 1.453 nan 8.310 nan 0.000 0.517 520 G N 1.033 109.816 108.800 -0.029 0.000 2.132 520 G HA2 -0.234 3.726 3.960 0.000 0.000 0.228 520 G HA3 -0.234 3.726 3.960 0.000 0.000 0.228 520 G C 0.325 175.213 174.900 -0.020 0.000 1.000 520 G CA 0.285 45.373 45.100 -0.020 0.000 0.693 520 G HN 0.546 nan 8.290 nan 0.000 0.515 521 Q N -0.344 119.444 119.800 -0.020 0.000 2.360 521 Q HA 0.260 4.600 4.340 0.000 0.000 0.202 521 Q C 1.306 177.326 176.000 0.033 0.000 0.915 521 Q CA 0.302 56.094 55.803 -0.019 0.000 0.943 521 Q CB 0.070 28.771 28.738 -0.061 0.000 1.064 521 Q HN 0.665 nan 8.270 nan 0.000 0.511 522 N N 1.381 120.123 118.700 0.071 0.000 2.735 522 N HA -0.186 4.554 4.740 0.000 0.000 0.248 522 N C -0.672 175.015 175.510 0.295 0.000 1.083 522 N CA -0.337 52.814 53.050 0.168 0.000 0.703 522 N CB -0.432 38.115 38.487 0.101 0.000 1.005 522 N HN 0.248 nan 8.380 nan 0.000 0.550 523 N N 0.564 119.368 118.700 0.173 0.000 2.444 523 N HA 0.198 4.938 4.740 0.000 0.000 0.255 523 N C -0.651 174.982 175.510 0.206 0.000 1.255 523 N CA 0.623 53.737 53.050 0.107 0.000 0.933 523 N CB 0.410 38.893 38.487 -0.006 0.000 1.143 523 N HN 0.332 nan 8.380 nan 0.000 0.453 524 Y N -1.564 118.794 120.300 0.096 0.000 2.615 524 Y HA 0.791 5.341 4.550 0.000 0.000 0.341 524 Y C -1.308 174.613 175.900 0.035 0.000 1.089 524 Y CA -1.579 56.468 58.100 -0.088 0.000 1.049 524 Y CB 0.741 38.863 38.460 -0.563 0.000 1.296 524 Y HN 0.466 nan 8.280 nan 0.000 0.470 525 A N 1.489 124.328 122.820 0.032 0.000 2.356 525 A HA 0.579 4.899 4.320 0.000 0.000 0.310 525 A C -1.634 175.870 177.584 -0.132 0.000 1.075 525 A CA -0.787 51.172 52.037 -0.131 0.000 0.746 525 A CB 0.728 19.398 19.000 -0.550 0.000 1.221 525 A HN 0.707 nan 8.150 nan 0.000 0.443 526 D N 2.074 122.409 120.400 -0.109 0.000 2.359 526 D HA 0.404 5.044 4.640 0.000 0.000 0.230 526 D C -1.082 175.220 176.300 0.003 0.000 1.118 526 D CA 0.597 54.611 54.000 0.023 0.000 0.844 526 D CB 0.624 41.451 40.800 0.044 0.000 1.059 526 D HN 0.336 nan 8.370 nan 0.000 0.493 527 F N 1.474 121.544 119.950 0.201 0.000 2.391 527 F HA 0.093 4.620 4.527 0.000 0.000 0.359 527 F C 1.665 177.633 175.800 0.281 0.000 1.122 527 F CA -0.730 57.394 58.000 0.206 0.000 1.120 527 F CB 1.287 40.366 39.000 0.132 0.000 1.142 527 F HN 0.183 nan 8.300 nan 0.000 0.483 528 D N 2.780 123.320 120.400 0.235 0.000 2.123 528 D HA -0.117 4.523 4.640 0.000 0.000 0.200 528 D C -0.288 176.169 176.300 0.262 0.000 0.976 528 D CA 1.669 55.625 54.000 -0.073 0.000 0.831 528 D CB 0.206 40.826 40.800 -0.300 0.000 0.974 528 D HN 0.434 nan 8.370 nan 0.000 0.469 529 Y N -3.121 117.348 120.300 0.283 0.000 2.689 529 Y HA 0.529 5.079 4.550 0.000 0.000 0.333 529 Y C -1.908 174.141 175.900 0.249 0.000 1.208 529 Y CA -2.019 56.097 58.100 0.027 0.000 1.055 529 Y CB 0.574 39.005 38.460 -0.050 0.000 1.304 529 Y HN -0.186 nan 8.280 nan 0.000 0.455 530 F N 3.624 123.643 119.950 0.115 0.000 2.557 530 F HA 0.672 5.199 4.527 0.000 0.000 0.316 530 F C -1.983 174.031 175.800 0.358 0.000 1.141 530 F CA -1.128 57.066 58.000 0.323 0.000 0.922 530 F CB 1.672 40.936 39.000 0.440 0.000 1.194 530 F HN 0.707 nan 8.300 nan 0.000 0.443 531 L N 8.078 129.223 121.223 -0.130 0.000 2.322 531 L HA 0.543 4.883 4.340 0.000 0.000 0.281 531 L C -2.315 174.454 176.870 -0.168 0.000 1.014 531 L CA -1.020 53.800 54.840 -0.033 0.000 0.815 531 L CB 0.972 43.069 42.059 0.064 0.000 1.247 531 L HN 0.672 nan 8.230 nan 0.000 0.421 532 Y N 4.898 125.172 120.300 -0.044 0.000 2.346 532 Y HA 0.596 5.146 4.550 0.000 0.000 0.332 532 Y C -1.025 174.911 175.900 0.059 0.000 0.985 532 Y CA -0.595 57.496 58.100 -0.014 0.000 1.112 532 Y CB 1.208 39.676 38.460 0.013 0.000 1.170 532 Y HN 0.784 nan 8.280 nan 0.000 0.447 533 K N 5.785 125.923 120.400 -0.437 0.000 2.565 533 K HA 0.241 4.561 4.320 0.000 0.000 0.249 533 K C -1.157 175.184 176.600 -0.432 0.000 0.958 533 K CA -0.640 55.455 56.287 -0.320 0.000 0.806 533 K CB 1.438 33.837 32.500 -0.168 0.000 1.194 533 K HN 0.848 nan 8.250 nan 0.000 0.434 534 E N 4.669 124.610 120.200 -0.431 0.000 2.415 534 E HA 0.095 4.445 4.350 0.000 0.000 0.262 534 E C -0.847 175.627 176.600 -0.210 0.000 1.038 534 E CA -0.084 56.078 56.400 -0.397 0.000 0.921 534 E CB 0.636 29.969 29.700 -0.611 0.000 0.950 534 E HN 0.468 nan 8.360 nan 0.000 0.438 535 L N 0.000 121.155 121.223 -0.114 0.000 2.949 535 L HA 0.000 4.340 4.340 0.000 0.000 0.249 535 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 535 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 535 L HN 0.000 nan 8.230 nan 0.000 0.502