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 1sug_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHEDL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.665 176.600 0.109 0.000 1.382 2 E CA 0.000 56.442 56.400 0.070 0.000 0.976 2 E CB 0.000 29.739 29.700 0.065 0.000 0.812 3 M N 1.409 121.078 119.600 0.115 0.000 2.296 3 M HA 0.090 4.568 4.480 -0.003 0.000 0.265 3 M C 0.958 177.439 176.300 0.301 0.000 1.064 3 M CA 1.352 56.770 55.300 0.196 0.000 1.109 3 M CB -0.075 32.575 32.600 0.084 0.000 1.396 3 M HN 0.492 nan 8.290 nan 0.000 0.430 4 E N 1.596 121.913 120.200 0.194 0.000 2.072 4 E HA -0.115 4.233 4.350 -0.003 0.000 0.191 4 E C 2.020 178.759 176.600 0.232 0.000 0.985 4 E CA 1.194 57.712 56.400 0.197 0.000 0.801 4 E CB 0.020 29.777 29.700 0.094 0.000 0.750 4 E HN 0.602 nan 8.360 nan 0.000 0.452 5 K N 0.778 121.274 120.400 0.160 0.000 2.026 5 K HA -0.208 4.110 4.320 -0.003 0.000 0.208 5 K C 2.221 178.895 176.600 0.123 0.000 1.048 5 K CA 1.374 57.734 56.287 0.122 0.000 0.929 5 K CB -0.103 32.445 32.500 0.080 0.000 0.713 5 K HN 0.112 nan 8.250 nan 0.000 0.439 6 E N 0.488 120.777 120.200 0.148 0.000 2.110 6 E HA -0.217 4.132 4.350 -0.003 0.000 0.193 6 E C 1.877 178.505 176.600 0.046 0.000 0.988 6 E CA 0.913 57.369 56.400 0.093 0.000 0.804 6 E CB -0.129 29.671 29.700 0.166 0.000 0.745 6 E HN 0.243 nan 8.360 nan 0.000 0.458 7 F N 1.873 121.874 119.950 0.086 0.000 2.069 7 F HA -0.181 4.345 4.527 -0.003 0.000 0.298 7 F C 2.046 177.878 175.800 0.053 0.000 1.113 7 F CA 2.082 60.143 58.000 0.102 0.000 1.214 7 F CB -0.097 39.062 39.000 0.265 0.000 0.978 7 F HN 0.033 nan 8.300 nan 0.000 0.474 8 E N -0.459 119.913 120.200 0.287 0.000 2.110 8 E HA -0.297 4.051 4.350 -0.003 0.000 0.193 8 E C 2.190 178.775 176.600 -0.025 0.000 0.988 8 E CA 1.288 57.782 56.400 0.156 0.000 0.804 8 E CB -0.322 29.480 29.700 0.170 0.000 0.745 8 E HN 0.589 nan 8.360 nan 0.000 0.458 9 Q N 0.634 120.399 119.800 -0.059 0.000 2.084 9 Q HA -0.159 4.180 4.340 -0.003 0.000 0.202 9 Q C 2.129 177.983 176.000 -0.244 0.000 0.978 9 Q CA 1.163 56.896 55.803 -0.117 0.000 0.844 9 Q CB 0.053 28.736 28.738 -0.092 0.000 0.898 9 Q HN 0.294 nan 8.270 nan 0.000 0.426 10 I N 0.342 120.655 120.570 -0.428 0.000 2.353 10 I HA -0.203 3.965 4.170 -0.003 0.000 0.248 10 I C 1.728 177.440 176.117 -0.674 0.000 1.119 10 I CA 0.960 61.816 61.300 -0.740 0.000 1.417 10 I CB -0.191 36.950 38.000 -1.433 0.000 1.078 10 I HN 0.204 nan 8.210 nan 0.000 0.421 11 D N 1.291 121.404 120.400 -0.478 0.000 2.117 11 D HA -0.191 4.448 4.640 -0.003 0.000 0.198 11 D C 2.182 178.424 176.300 -0.097 0.000 0.982 11 D CA 1.288 55.185 54.000 -0.171 0.000 0.828 11 D CB 0.026 40.749 40.800 -0.129 0.000 0.967 11 D HN 0.352 nan 8.370 nan 0.000 0.464 12 K N -0.011 120.330 120.400 -0.099 0.000 2.057 12 K HA -0.094 4.225 4.320 -0.003 0.000 0.207 12 K C 1.920 178.477 176.600 -0.072 0.000 1.049 12 K CA 1.735 57.988 56.287 -0.056 0.000 0.931 12 K CB -0.407 32.068 32.500 -0.042 0.000 0.714 12 K HN 0.112 nan 8.250 nan 0.000 0.440 13 S N 0.035 115.663 115.700 -0.119 0.000 2.562 13 S HA 0.147 4.615 4.470 -0.003 0.000 0.221 13 S C 1.233 175.766 174.600 -0.111 0.000 0.975 13 S CA 0.061 58.194 58.200 -0.112 0.000 0.918 13 S CB -0.318 62.800 63.200 -0.136 0.000 0.772 13 S HN 0.636 nan 8.310 nan 0.000 0.531 14 G N 1.921 110.649 108.800 -0.120 0.000 2.371 14 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.299 14 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.299 14 G C 0.301 175.146 174.900 -0.093 0.000 1.014 14 G CA 0.418 45.480 45.100 -0.062 0.000 1.097 14 G HN 1.332 nan 8.290 nan 0.000 0.512 15 S N -2.252 113.306 115.700 -0.237 0.000 2.588 15 S HA 0.249 4.717 4.470 -0.003 0.000 0.245 15 S C 1.282 175.744 174.600 -0.229 0.000 1.021 15 S CA 0.173 58.249 58.200 -0.207 0.000 1.006 15 S CB -0.148 62.913 63.200 -0.231 0.000 0.830 15 S HN 0.527 nan 8.310 nan 0.000 0.468 16 W N 1.818 123.061 121.300 -0.096 0.000 2.358 16 W HA -0.004 4.657 4.660 0.001 0.000 0.303 16 W C 2.675 179.201 176.519 0.013 0.000 1.208 16 W CA 1.035 58.329 57.345 -0.084 0.000 1.274 16 W CB -0.302 29.084 29.460 -0.123 0.000 1.138 16 W HN 0.531 nan 8.180 nan 0.000 0.515 17 A N 0.346 123.305 122.820 0.231 0.000 1.902 17 A HA -0.107 4.211 4.320 -0.003 0.000 0.217 17 A C 2.038 179.726 177.584 0.173 0.000 1.181 17 A CA 2.364 54.526 52.037 0.207 0.000 0.623 17 A CB -1.273 17.807 19.000 0.134 0.000 0.818 17 A HN 0.207 nan 8.150 nan 0.000 0.443 18 A N -0.094 122.773 122.820 0.078 0.000 1.898 18 A HA -0.016 4.302 4.320 -0.003 0.000 0.216 18 A C 2.025 179.626 177.584 0.028 0.000 1.181 18 A CA 1.506 53.560 52.037 0.028 0.000 0.620 18 A CB -0.468 18.517 19.000 -0.026 0.000 0.819 18 A HN 0.396 nan 8.150 nan 0.000 0.442 19 I N -1.374 119.207 120.570 0.018 0.000 2.163 19 I HA -0.233 3.935 4.170 -0.003 0.000 0.243 19 I C 2.432 178.629 176.117 0.134 0.000 1.085 19 I CA 1.685 62.999 61.300 0.023 0.000 1.347 19 I CB -1.501 36.459 38.000 -0.067 0.000 1.044 19 I HN 0.559 nan 8.210 nan 0.000 0.408 20 Y N 1.935 122.300 120.300 0.109 0.000 2.181 20 Y HA -0.298 4.250 4.550 -0.003 0.000 0.288 20 Y C 2.778 178.737 175.900 0.099 0.000 1.146 20 Y CA 2.105 60.286 58.100 0.134 0.000 1.164 20 Y CB -0.482 38.070 38.460 0.153 0.000 0.982 20 Y HN 0.152 nan 8.280 nan 0.000 0.515 21 Q N 0.559 120.348 119.800 -0.019 0.000 2.170 21 Q HA -0.164 4.174 4.340 -0.003 0.000 0.203 21 Q C 1.706 177.659 176.000 -0.078 0.000 0.976 21 Q CA 2.051 57.795 55.803 -0.097 0.000 0.858 21 Q CB -0.379 28.366 28.738 0.013 0.000 0.907 21 Q HN 0.506 nan 8.270 nan 0.000 0.433 22 D N -0.410 119.966 120.400 -0.040 0.000 2.144 22 D HA -0.134 4.505 4.640 -0.003 0.000 0.199 22 D C 1.796 178.096 176.300 -0.001 0.000 0.984 22 D CA 1.087 55.072 54.000 -0.026 0.000 0.834 22 D CB -0.063 40.720 40.800 -0.028 0.000 0.955 22 D HN 0.368 nan 8.370 nan 0.000 0.465 23 I N 0.839 121.386 120.570 -0.038 0.000 2.226 23 I HA -0.232 3.937 4.170 -0.003 0.000 0.245 23 I C 2.588 178.661 176.117 -0.072 0.000 1.100 23 I CA 0.919 62.201 61.300 -0.030 0.000 1.374 23 I CB -0.127 37.869 38.000 -0.007 0.000 1.057 23 I HN -0.091 nan 8.210 nan 0.000 0.413 24 R N -0.379 120.006 120.500 -0.192 0.000 2.091 24 R HA -0.223 4.116 4.340 -0.003 0.000 0.238 24 R C 2.437 178.711 176.300 -0.044 0.000 1.136 24 R CA 1.462 57.469 56.100 -0.155 0.000 0.959 24 R CB -0.698 29.464 30.300 -0.230 0.000 0.856 24 R HN 0.502 nan 8.270 nan 0.000 0.437 25 H N 1.262 120.275 119.070 -0.095 0.000 2.389 25 H HA -0.062 4.493 4.556 -0.002 0.000 0.299 25 H C 1.075 176.369 175.328 -0.057 0.000 1.081 25 H CA 1.485 57.495 56.048 -0.064 0.000 1.345 25 H CB 0.301 30.031 29.762 -0.053 0.000 1.393 25 H HN 0.295 nan 8.280 nan 0.000 0.520 26 E N 0.409 120.688 120.200 0.131 0.000 2.435 26 E HA 0.175 4.523 4.350 -0.003 0.000 0.195 26 E C 0.781 177.368 176.600 -0.021 0.000 1.029 26 E CA 0.116 56.559 56.400 0.072 0.000 0.865 26 E CB 0.259 30.014 29.700 0.092 0.000 0.833 26 E HN 0.398 nan 8.360 nan 0.000 0.510 27 A N 1.462 124.264 122.820 -0.030 0.000 2.531 27 A HA 0.078 4.397 4.320 -0.003 0.000 0.236 27 A C 0.472 177.999 177.584 -0.093 0.000 1.062 27 A CA -0.083 51.939 52.037 -0.025 0.000 0.760 27 A CB 0.318 19.321 19.000 0.005 0.000 0.995 27 A HN 0.056 nan 8.150 nan 0.000 0.501 28 S N 0.372 116.008 115.700 -0.106 0.000 2.576 28 S HA 0.293 4.762 4.470 -0.003 0.000 0.272 28 S C -0.117 174.236 174.600 -0.411 0.000 1.352 28 S CA 0.244 58.233 58.200 -0.352 0.000 1.021 28 S CB 0.502 63.483 63.200 -0.364 0.000 0.887 28 S HN 0.761 nan 8.310 nan 0.000 0.542 29 D N 0.434 120.367 120.400 -0.778 0.000 2.479 29 D HA 0.511 5.149 4.640 -0.003 0.000 0.246 29 D C -1.537 174.250 176.300 -0.856 0.000 1.336 29 D CA -0.304 53.371 54.000 -0.542 0.000 0.967 29 D CB 0.322 40.953 40.800 -0.282 0.000 1.275 29 D HN 0.181 nan 8.370 nan 0.000 0.577 30 F N 2.915 122.545 119.950 -0.532 0.000 2.598 30 F HA 0.613 5.138 4.527 -0.003 0.000 0.327 30 F C -1.712 174.047 175.800 -0.068 0.000 1.057 30 F CA -1.938 55.808 58.000 -0.423 0.000 0.957 30 F CB 1.362 39.948 39.000 -0.690 0.000 1.278 30 F HN 0.104 nan 8.300 nan 0.000 0.484 31 P HA 0.145 nan 4.420 nan 0.000 0.272 31 P C -0.738 176.736 177.300 0.290 0.000 1.223 31 P CA -0.213 63.013 63.100 0.210 0.000 0.784 31 P CB 0.973 32.754 31.700 0.136 0.000 0.923 32 C N 2.488 121.922 119.300 0.224 0.000 2.955 32 C HA 0.277 4.736 4.460 -0.003 0.000 0.229 32 C C 2.060 177.103 174.990 0.088 0.000 1.842 32 C CA -0.407 58.725 59.018 0.190 0.000 1.539 32 C CB -1.123 26.725 27.740 0.180 0.000 2.869 32 C HN 0.660 nan 8.230 nan 0.000 0.503 33 R N 0.561 121.106 120.500 0.075 0.000 2.083 33 R HA -0.115 4.224 4.340 -0.003 0.000 0.237 33 R C 1.964 178.246 176.300 -0.030 0.000 1.137 33 R CA 1.529 57.644 56.100 0.025 0.000 0.951 33 R CB -0.306 30.013 30.300 0.032 0.000 0.851 33 R HN 0.471 nan 8.270 nan 0.000 0.434 34 V N 1.203 121.100 119.914 -0.029 0.000 2.295 34 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 34 V C 2.530 178.404 176.094 -0.367 0.000 1.049 34 V CA 1.978 64.207 62.300 -0.118 0.000 1.024 34 V CB -0.863 30.952 31.823 -0.013 0.000 0.648 34 V HN 0.427 nan 8.190 nan 0.000 0.447 35 A N -0.574 122.033 122.820 -0.355 0.000 1.978 35 A HA -0.209 4.109 4.320 -0.003 0.000 0.220 35 A C 2.107 179.488 177.584 -0.339 0.000 1.170 35 A CA 1.641 53.342 52.037 -0.560 0.000 0.636 35 A CB -0.340 18.628 19.000 -0.054 0.000 0.810 35 A HN 0.420 nan 8.150 nan 0.000 0.448 36 K N -0.340 119.959 120.400 -0.169 0.000 2.444 36 K HA 0.256 4.574 4.320 -0.003 0.000 0.193 36 K C 0.121 176.661 176.600 -0.099 0.000 1.024 36 K CA -0.082 56.147 56.287 -0.097 0.000 1.077 36 K CB -0.340 32.140 32.500 -0.034 0.000 0.833 36 K HN 0.484 nan 8.250 nan 0.000 0.517 37 L N 1.977 123.114 121.223 -0.144 0.000 2.490 37 L HA 0.004 4.343 4.340 -0.003 0.000 0.274 37 L C -1.171 175.647 176.870 -0.087 0.000 1.201 37 L CA -1.192 53.586 54.840 -0.103 0.000 0.869 37 L CB 0.153 42.144 42.059 -0.114 0.000 1.123 37 L HN -0.122 nan 8.230 nan 0.000 0.484 38 P HA -0.230 nan 4.420 nan 0.000 0.216 38 P C 1.149 178.432 177.300 -0.029 0.000 1.154 38 P CA 1.451 64.532 63.100 -0.032 0.000 0.865 38 P CB 0.069 31.758 31.700 -0.018 0.000 0.789 39 K N -1.448 118.933 120.400 -0.031 0.000 2.360 39 K HA -0.060 4.258 4.320 -0.003 0.000 0.201 39 K C 1.054 177.647 176.600 -0.012 0.000 1.046 39 K CA 1.317 57.596 56.287 -0.014 0.000 0.945 39 K CB -0.544 31.951 32.500 -0.008 0.000 0.750 39 K HN 0.078 nan 8.250 nan 0.000 0.464 40 N N 1.212 119.876 118.700 -0.061 0.000 2.230 40 N HA 0.008 4.746 4.740 -0.003 0.000 0.202 40 N C 0.846 176.344 175.510 -0.020 0.000 1.119 40 N CA 0.178 53.191 53.050 -0.062 0.000 0.851 40 N CB 0.604 38.887 38.487 -0.340 0.000 0.990 40 N HN 0.337 nan 8.380 nan 0.000 0.497 41 K N 1.885 122.274 120.400 -0.017 0.000 2.044 41 K HA -0.149 4.169 4.320 -0.003 0.000 0.210 41 K C 1.002 177.618 176.600 0.026 0.000 1.049 41 K CA 1.597 57.884 56.287 0.000 0.000 0.927 41 K CB 0.073 32.572 32.500 -0.002 0.000 0.713 41 K HN 0.165 nan 8.250 nan 0.000 0.443 42 N N 0.256 118.979 118.700 0.039 0.000 2.434 42 N HA -0.062 4.677 4.740 -0.003 0.000 0.196 42 N C 0.498 176.052 175.510 0.074 0.000 1.183 42 N CA 0.365 53.440 53.050 0.043 0.000 0.849 42 N CB 0.138 38.648 38.487 0.038 0.000 0.992 42 N HN 0.211 nan 8.380 nan 0.000 0.460 43 R N -0.844 119.730 120.500 0.122 0.000 2.397 43 R HA 0.238 4.576 4.340 -0.003 0.000 0.241 43 R C -0.519 175.887 176.300 0.177 0.000 0.914 43 R CA -0.221 55.991 56.100 0.187 0.000 1.071 43 R CB 0.238 30.737 30.300 0.333 0.000 1.116 43 R HN 0.157 nan 8.270 nan 0.000 0.524 44 N N 0.979 119.755 118.700 0.126 0.000 2.392 44 N HA 0.128 4.866 4.740 -0.003 0.000 0.283 44 N C 0.157 175.658 175.510 -0.015 0.000 1.003 44 N CA -0.188 52.918 53.050 0.093 0.000 0.892 44 N CB 2.225 40.779 38.487 0.111 0.000 1.193 44 N HN 0.022 nan 8.380 nan 0.000 0.487 45 R N 1.889 122.335 120.500 -0.089 0.000 2.093 45 R HA 0.039 4.377 4.340 -0.003 0.000 0.224 45 R C -0.386 175.604 176.300 -0.516 0.000 1.101 45 R CA 1.202 57.105 56.100 -0.330 0.000 0.979 45 R CB 0.241 30.282 30.300 -0.431 0.000 0.877 45 R HN 0.481 nan 8.270 nan 0.000 0.441 46 Y N -0.405 119.914 120.300 0.033 0.000 2.391 46 Y HA 0.321 4.870 4.550 -0.002 0.000 0.341 46 Y C 0.764 176.686 175.900 0.036 0.000 0.965 46 Y CA -1.068 57.053 58.100 0.035 0.000 1.067 46 Y CB 1.573 40.054 38.460 0.035 0.000 1.199 46 Y HN -0.162 nan 8.280 nan 0.000 0.450 47 R N 0.816 121.425 120.500 0.180 0.000 2.105 47 R HA -0.146 4.192 4.340 -0.003 0.000 0.239 47 R C -0.138 176.227 176.300 0.109 0.000 1.135 47 R CA 1.980 58.148 56.100 0.113 0.000 0.967 47 R CB 0.140 30.492 30.300 0.088 0.000 0.861 47 R HN 0.744 nan 8.270 nan 0.000 0.442 48 D N -0.077 120.400 120.400 0.128 0.000 2.342 48 D HA 0.093 4.731 4.640 -0.003 0.000 0.221 48 D C -0.662 175.681 176.300 0.071 0.000 1.101 48 D CA 0.224 54.277 54.000 0.087 0.000 0.837 48 D CB 0.943 41.786 40.800 0.072 0.000 0.938 48 D HN -0.038 nan 8.370 nan 0.000 0.508 49 V N 0.822 120.796 119.914 0.099 0.000 2.419 49 V HA 0.342 4.461 4.120 -0.003 0.000 0.287 49 V C -0.246 175.887 176.094 0.064 0.000 1.017 49 V CA -0.468 61.868 62.300 0.059 0.000 0.844 49 V CB 1.749 33.614 31.823 0.069 0.000 1.011 49 V HN -0.117 nan 8.190 nan 0.000 0.429 50 S N 6.083 121.789 115.700 0.010 0.000 2.569 50 S HA 0.716 5.185 4.470 -0.003 0.000 0.280 50 S C -2.943 171.614 174.600 -0.072 0.000 1.111 50 S CA -1.166 57.054 58.200 0.033 0.000 0.887 50 S CB 2.954 66.193 63.200 0.064 0.000 1.095 50 S HN 0.583 nan 8.310 nan 0.000 0.476 51 P HA 0.413 nan 4.420 nan 0.000 0.284 51 P C -1.035 176.264 177.300 -0.002 0.000 1.253 51 P CA -0.496 62.552 63.100 -0.086 0.000 0.800 51 P CB 0.294 31.998 31.700 0.007 0.000 0.961 52 F N 1.403 121.385 119.950 0.054 0.000 2.506 52 F HA 0.022 4.547 4.527 -0.003 0.000 0.351 52 F C 1.934 177.734 175.800 0.001 0.000 1.136 52 F CA 0.303 58.337 58.000 0.057 0.000 1.298 52 F CB -0.377 38.648 39.000 0.042 0.000 1.145 52 F HN 0.311 nan 8.300 nan 0.000 0.593 53 D N 0.322 120.884 120.400 0.270 0.000 2.144 53 D HA -0.222 4.416 4.640 -0.003 0.000 0.199 53 D C 2.024 178.391 176.300 0.112 0.000 0.984 53 D CA 2.103 56.201 54.000 0.164 0.000 0.834 53 D CB -0.467 40.421 40.800 0.146 0.000 0.955 53 D HN 0.801 nan 8.370 nan 0.000 0.465 54 H N 0.130 119.241 119.070 0.067 0.000 2.457 54 H HA 0.030 4.585 4.556 -0.003 0.000 0.294 54 H C 1.424 176.785 175.328 0.055 0.000 1.064 54 H CA 1.784 57.824 56.048 -0.013 0.000 1.330 54 H CB -0.113 29.524 29.762 -0.207 0.000 1.395 54 H HN 0.053 nan 8.280 nan 0.000 0.541 55 S N 0.189 115.639 115.700 -0.418 0.000 2.629 55 S HA 0.146 4.614 4.470 -0.003 0.000 0.236 55 S C 0.721 175.303 174.600 -0.031 0.000 1.010 55 S CA -0.768 57.333 58.200 -0.165 0.000 0.981 55 S CB -0.010 63.095 63.200 -0.158 0.000 0.919 55 S HN 0.623 nan 8.310 nan 0.000 0.514 56 R N 1.270 121.764 120.500 -0.011 0.000 2.694 56 R HA 0.332 4.670 4.340 -0.003 0.000 0.268 56 R C -0.365 175.933 176.300 -0.003 0.000 1.061 56 R CA -0.492 55.612 56.100 0.007 0.000 1.133 56 R CB 0.184 30.523 30.300 0.066 0.000 1.020 56 R HN 0.128 nan 8.270 nan 0.000 0.475 57 I N 2.678 123.220 120.570 -0.045 0.000 2.371 57 I HA 0.148 4.316 4.170 -0.003 0.000 0.290 57 I C 0.346 176.432 176.117 -0.052 0.000 1.028 57 I CA -0.308 60.961 61.300 -0.053 0.000 1.345 57 I CB 1.122 39.060 38.000 -0.103 0.000 1.407 57 I HN 0.642 nan 8.210 nan 0.000 0.501 58 K N 6.756 127.161 120.400 0.007 0.000 2.183 58 K HA 0.522 4.840 4.320 -0.003 0.000 0.274 58 K C -0.553 176.080 176.600 0.055 0.000 1.009 58 K CA -0.720 55.589 56.287 0.037 0.000 0.888 58 K CB 1.744 34.293 32.500 0.082 0.000 1.078 58 K HN 0.415 nan 8.250 nan 0.000 0.459 59 L N 3.200 124.426 121.223 0.004 0.000 2.397 59 L HA 0.117 4.455 4.340 -0.003 0.000 0.271 59 L C 0.686 177.647 176.870 0.151 0.000 1.148 59 L CA -0.223 54.613 54.840 -0.008 0.000 0.825 59 L CB 0.217 42.232 42.059 -0.073 0.000 1.117 59 L HN 0.608 nan 8.230 nan 0.000 0.456 60 H N 2.659 121.734 119.070 0.009 0.000 2.983 60 H HA 0.087 4.641 4.556 -0.003 0.000 0.222 60 H C -0.308 175.034 175.328 0.023 0.000 1.828 60 H CA -0.455 55.608 56.048 0.024 0.000 1.309 60 H CB -0.040 29.750 29.762 0.047 0.000 1.644 60 H HN 0.510 nan 8.280 nan 0.000 0.561 61 Q N -0.535 119.337 119.800 0.119 0.000 2.389 61 Q HA 0.280 4.618 4.340 -0.003 0.000 0.277 61 Q C -0.240 175.788 176.000 0.047 0.000 1.082 61 Q CA -0.905 54.941 55.803 0.071 0.000 0.810 61 Q CB 1.847 30.615 28.738 0.049 0.000 1.374 61 Q HN 0.242 nan 8.270 nan 0.000 0.422 62 E N 1.089 121.312 120.200 0.039 0.000 2.158 62 E HA -0.163 4.185 4.350 -0.003 0.000 0.191 62 E C 0.532 177.147 176.600 0.026 0.000 0.982 62 E CA 1.204 57.621 56.400 0.029 0.000 0.823 62 E CB 0.213 29.928 29.700 0.025 0.000 0.766 62 E HN 0.795 nan 8.360 nan 0.000 0.468 63 D N 0.882 121.299 120.400 0.027 0.000 2.095 63 D HA -0.150 4.488 4.640 -0.003 0.000 0.192 63 D C 0.368 176.680 176.300 0.021 0.000 0.990 63 D CA 1.121 55.136 54.000 0.026 0.000 0.836 63 D CB 0.216 41.036 40.800 0.034 0.000 0.979 63 D HN -0.069 nan 8.370 nan 0.000 0.447 64 N N -0.818 117.887 118.700 0.008 0.000 2.572 64 N HA 0.080 4.819 4.740 -0.003 0.000 0.287 64 N C -1.470 174.025 175.510 -0.025 0.000 1.136 64 N CA -0.387 52.666 53.050 0.004 0.000 0.900 64 N CB 1.451 39.941 38.487 0.005 0.000 1.484 64 N HN 0.064 nan 8.380 nan 0.000 0.526 65 D N 1.612 122.021 120.400 0.015 0.000 2.328 65 D HA -0.020 4.618 4.640 -0.003 0.000 0.226 65 D C 0.029 176.332 176.300 0.005 0.000 1.066 65 D CA 0.069 54.073 54.000 0.006 0.000 0.861 65 D CB -0.413 40.414 40.800 0.045 0.000 0.912 65 D HN 0.397 nan 8.370 nan 0.000 0.521 66 Y N 0.955 121.196 120.300 -0.099 0.000 2.304 66 Y HA 0.469 5.017 4.550 -0.003 0.000 0.328 66 Y C -0.541 175.289 175.900 -0.116 0.000 1.123 66 Y CA -1.010 57.041 58.100 -0.083 0.000 1.218 66 Y CB 0.541 38.970 38.460 -0.052 0.000 1.207 66 Y HN 0.023 nan 8.280 nan 0.000 0.495 67 I N 6.105 126.000 120.570 -1.125 0.000 2.752 67 I HA 0.243 4.411 4.170 -0.003 0.000 0.295 67 I C -1.345 174.147 176.117 -1.042 0.000 1.219 67 I CA -0.851 59.929 61.300 -0.867 0.000 1.030 67 I CB 1.644 39.410 38.000 -0.391 0.000 1.259 67 I HN 0.649 nan 8.210 nan 0.000 0.423 68 N N 6.362 124.674 118.700 -0.647 0.000 2.671 68 N HA 0.459 5.197 4.740 -0.003 0.000 0.274 68 N C -1.161 174.234 175.510 -0.192 0.000 1.188 68 N CA 0.284 53.157 53.050 -0.296 0.000 1.065 68 N CB 0.249 38.708 38.487 -0.046 0.000 1.415 68 N HN 0.660 nan 8.380 nan 0.000 0.511 69 A N 1.523 124.224 122.820 -0.198 0.000 2.547 69 A HA 0.657 4.976 4.320 -0.003 0.000 0.297 69 A C -0.978 176.549 177.584 -0.094 0.000 1.056 69 A CA -0.639 51.318 52.037 -0.133 0.000 0.688 69 A CB 1.234 20.136 19.000 -0.164 0.000 1.282 69 A HN 0.345 nan 8.150 nan 0.000 0.400 70 S N 0.481 116.148 115.700 -0.056 0.000 2.526 70 S HA 0.625 5.094 4.470 -0.003 0.000 0.293 70 S C -1.025 173.578 174.600 0.005 0.000 1.092 70 S CA -0.512 57.676 58.200 -0.020 0.000 0.980 70 S CB 1.586 64.781 63.200 -0.010 0.000 1.048 70 S HN 1.072 nan 8.310 nan 0.000 0.483 71 L N 3.258 124.492 121.223 0.018 0.000 2.255 71 L HA 0.560 4.898 4.340 -0.003 0.000 0.289 71 L C -1.411 175.434 176.870 -0.042 0.000 1.046 71 L CA -0.290 54.546 54.840 -0.007 0.000 0.816 71 L CB -0.003 42.046 42.059 -0.017 0.000 1.197 71 L HN 0.510 nan 8.230 nan 0.000 0.427 72 I N 5.686 126.212 120.570 -0.073 0.000 2.287 72 I HA 0.289 4.457 4.170 -0.003 0.000 0.290 72 I C 0.188 176.054 176.117 -0.420 0.000 1.069 72 I CA 0.003 61.153 61.300 -0.251 0.000 1.237 72 I CB 0.627 38.658 38.000 0.052 0.000 1.418 72 I HN 0.517 nan 8.210 nan 0.000 0.481 73 K N 7.118 126.952 120.400 -0.943 0.000 2.292 73 K HA 0.406 4.725 4.320 -0.003 0.000 0.270 73 K C -0.794 175.532 176.600 -0.456 0.000 1.062 73 K CA -0.597 55.361 56.287 -0.549 0.000 0.916 73 K CB 0.533 32.811 32.500 -0.370 0.000 1.166 73 K HN 0.346 nan 8.250 nan 0.000 0.458 74 M N 4.209 123.691 119.600 -0.197 0.000 2.435 74 M HA 0.056 4.535 4.480 -0.003 0.000 0.344 74 M C 0.972 177.257 176.300 -0.024 0.000 1.329 74 M CA 0.124 55.396 55.300 -0.046 0.000 1.320 74 M CB 0.388 33.017 32.600 0.049 0.000 1.309 74 M HN 0.734 nan 8.290 nan 0.000 0.451 75 E N 2.802 123.010 120.200 0.012 0.000 2.033 75 E HA -0.262 4.087 4.350 -0.003 0.000 0.199 75 E C 1.497 178.109 176.600 0.020 0.000 1.011 75 E CA 2.177 58.590 56.400 0.021 0.000 0.815 75 E CB 0.188 29.924 29.700 0.059 0.000 0.755 75 E HN 0.767 nan 8.360 nan 0.000 0.451 76 E N -0.276 119.947 120.200 0.038 0.000 2.077 76 E HA -0.205 4.144 4.350 -0.003 0.000 0.193 76 E C 1.906 178.517 176.600 0.019 0.000 0.989 76 E CA 1.132 57.550 56.400 0.031 0.000 0.800 76 E CB -0.216 29.509 29.700 0.042 0.000 0.746 76 E HN 0.354 nan 8.360 nan 0.000 0.452 77 A N 0.106 122.939 122.820 0.022 0.000 2.067 77 A HA -0.119 4.199 4.320 -0.003 0.000 0.219 77 A C 0.921 178.496 177.584 -0.016 0.000 1.158 77 A CA 1.083 53.128 52.037 0.013 0.000 0.661 77 A CB 0.011 19.032 19.000 0.034 0.000 0.801 77 A HN 0.411 nan 8.150 nan 0.000 0.452 78 Q N -1.904 117.878 119.800 -0.030 0.000 2.493 78 Q HA -0.180 4.159 4.340 -0.003 0.000 0.278 78 Q C -0.046 175.895 176.000 -0.099 0.000 1.198 78 Q CA 1.370 57.141 55.803 -0.054 0.000 0.880 78 Q CB -1.537 27.177 28.738 -0.040 0.000 1.260 78 Q HN 0.863 nan 8.270 nan 0.000 0.470 79 R N -0.481 119.934 120.500 -0.141 0.000 2.651 79 R HA 0.624 4.963 4.340 -0.003 0.000 0.278 79 R C -1.128 174.943 176.300 -0.383 0.000 1.010 79 R CA -0.288 55.646 56.100 -0.277 0.000 0.896 79 R CB 1.712 31.815 30.300 -0.327 0.000 1.211 79 R HN 0.023 nan 8.270 nan 0.000 0.456 80 S N 1.827 117.246 115.700 -0.469 0.000 2.566 80 S HA 0.643 5.112 4.470 -0.003 0.000 0.298 80 S C -1.712 172.568 174.600 -0.533 0.000 1.083 80 S CA -0.491 57.474 58.200 -0.392 0.000 0.978 80 S CB 1.129 64.199 63.200 -0.218 0.000 1.073 80 S HN 0.449 nan 8.310 nan 0.000 0.491 81 Y N 0.294 120.552 120.300 -0.070 0.000 2.534 81 Y HA 0.562 5.110 4.550 -0.003 0.000 0.345 81 Y C -0.448 175.425 175.900 -0.044 0.000 1.031 81 Y CA -0.879 57.205 58.100 -0.027 0.000 1.022 81 Y CB 1.120 39.591 38.460 0.019 0.000 1.292 81 Y HN 0.435 nan 8.280 nan 0.000 0.459 82 I N 4.051 124.692 120.570 0.119 0.000 2.330 82 I HA 0.276 4.445 4.170 -0.003 0.000 0.289 82 I C -1.228 174.916 176.117 0.044 0.000 1.001 82 I CA -0.594 60.725 61.300 0.032 0.000 1.193 82 I CB 0.943 38.915 38.000 -0.048 0.000 1.345 82 I HN 0.325 nan 8.210 nan 0.000 0.461 83 L N 6.250 127.493 121.223 0.032 0.000 2.295 83 L HA 0.606 4.944 4.340 -0.003 0.000 0.285 83 L C 0.152 177.019 176.870 -0.005 0.000 1.035 83 L CA 0.168 55.020 54.840 0.021 0.000 0.806 83 L CB 1.744 43.811 42.059 0.012 0.000 1.214 83 L HN 0.511 nan 8.230 nan 0.000 0.426 84 T N 1.540 116.103 114.554 0.015 0.000 2.841 84 T HA 0.475 4.823 4.350 -0.003 0.000 0.296 84 T C -1.016 173.694 174.700 0.016 0.000 1.166 84 T CA -0.679 61.415 62.100 -0.010 0.000 1.007 84 T CB 1.344 70.191 68.868 -0.034 0.000 1.253 84 T HN 0.650 nan 8.240 nan 0.000 0.511 85 Q N 1.030 120.818 119.800 -0.020 0.000 2.396 85 Q HA 0.583 4.921 4.340 -0.003 0.000 0.221 85 Q C 0.558 176.488 176.000 -0.116 0.000 1.025 85 Q CA -0.863 54.941 55.803 0.002 0.000 0.946 85 Q CB 0.152 28.901 28.738 0.019 0.000 1.224 85 Q HN 0.746 nan 8.270 nan 0.000 0.539 86 G N 1.716 110.486 108.800 -0.050 0.000 2.343 86 G HA2 0.296 4.254 3.960 -0.003 0.000 0.254 86 G HA3 0.296 4.254 3.960 -0.003 0.000 0.254 86 G C -2.367 172.355 174.900 -0.297 0.000 1.277 86 G CA -1.026 43.957 45.100 -0.195 0.000 0.909 86 G HN 0.443 nan 8.290 nan 0.000 0.502 87 P HA -0.007 nan 4.420 nan 0.000 0.264 87 P C 0.128 177.309 177.300 -0.200 0.000 1.179 87 P CA 0.279 63.115 63.100 -0.439 0.000 0.763 87 P CB 0.587 31.821 31.700 -0.777 0.000 0.806 88 L N 6.014 127.155 121.223 -0.138 0.000 2.416 88 L HA 0.307 4.645 4.340 -0.003 0.000 0.262 88 L C -1.205 175.633 176.870 -0.054 0.000 1.093 88 L CA -1.986 52.806 54.840 -0.080 0.000 0.801 88 L CB 0.688 42.709 42.059 -0.063 0.000 1.191 88 L HN 0.288 nan 8.230 nan 0.000 0.459 89 P HA -0.140 nan 4.420 nan 0.000 0.218 89 P C 0.479 177.773 177.300 -0.011 0.000 1.146 89 P CA 1.134 64.231 63.100 -0.005 0.000 0.813 89 P CB 0.029 31.726 31.700 -0.006 0.000 0.778 90 N N -2.102 116.576 118.700 -0.038 0.000 2.236 90 N HA 0.005 4.744 4.740 -0.003 0.000 0.196 90 N C 0.703 176.089 175.510 -0.207 0.000 1.114 90 N CA 0.799 53.808 53.050 -0.069 0.000 0.859 90 N CB -0.795 37.678 38.487 -0.022 0.000 0.982 90 N HN 0.139 nan 8.380 nan 0.000 0.493 91 T N -3.962 110.483 114.554 -0.182 0.000 3.132 91 T HA 0.235 4.584 4.350 -0.003 0.000 0.274 91 T C 1.452 176.017 174.700 -0.226 0.000 1.011 91 T CA -0.287 61.652 62.100 -0.269 0.000 0.899 91 T CB -0.895 67.964 68.868 -0.015 0.000 1.089 91 T HN 0.095 nan 8.240 nan 0.000 0.543 92 C N 1.495 120.698 119.300 -0.161 0.000 2.440 92 C HA 0.182 4.640 4.460 -0.003 0.000 0.278 92 C C 3.053 177.876 174.990 -0.278 0.000 1.295 92 C CA 0.854 59.791 59.018 -0.136 0.000 1.738 92 C CB -1.310 26.521 27.740 0.152 0.000 1.987 92 C HN 0.773 nan 8.230 nan 0.000 0.492 93 G N -0.490 108.185 108.800 -0.207 0.000 2.402 93 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.216 93 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.216 93 G C 1.131 176.013 174.900 -0.030 0.000 1.162 93 G CA 0.800 45.812 45.100 -0.147 0.000 0.777 93 G HN 0.735 nan 8.290 nan 0.000 0.539 94 H N -1.153 117.892 119.070 -0.043 0.000 2.352 94 H HA -0.072 4.482 4.556 -0.003 0.000 0.299 94 H C 2.241 177.490 175.328 -0.131 0.000 1.097 94 H CA 1.092 57.100 56.048 -0.067 0.000 1.311 94 H CB -0.159 29.562 29.762 -0.069 0.000 1.377 94 H HN 0.369 nan 8.280 nan 0.000 0.504 95 F N 0.526 120.331 119.950 -0.241 0.000 2.069 95 F HA -0.261 4.265 4.527 -0.003 0.000 0.298 95 F C 1.657 177.160 175.800 -0.496 0.000 1.113 95 F CA 1.512 59.220 58.000 -0.487 0.000 1.214 95 F CB -0.449 38.073 39.000 -0.796 0.000 0.978 95 F HN 0.115 nan 8.300 nan 0.000 0.474 96 W N 0.783 122.014 121.300 -0.115 0.000 2.467 96 W HA -0.059 4.600 4.660 -0.002 0.000 0.275 96 W C 2.530 178.996 176.519 -0.089 0.000 1.239 96 W CA 1.006 58.266 57.345 -0.141 0.000 1.266 96 W CB -0.436 28.913 29.460 -0.184 0.000 1.112 96 W HN 0.156 nan 8.180 nan 0.000 0.576 97 E N 0.828 121.082 120.200 0.090 0.000 2.077 97 E HA -0.286 4.062 4.350 -0.003 0.000 0.193 97 E C 2.139 178.745 176.600 0.011 0.000 0.989 97 E CA 1.569 58.019 56.400 0.084 0.000 0.800 97 E CB -0.335 29.398 29.700 0.055 0.000 0.746 97 E HN 0.304 nan 8.360 nan 0.000 0.452 98 M N 0.348 119.866 119.600 -0.137 0.000 2.086 98 M HA -0.154 4.325 4.480 -0.003 0.000 0.261 98 M C 2.079 178.246 176.300 -0.223 0.000 1.067 98 M CA 1.368 56.529 55.300 -0.232 0.000 1.116 98 M CB 0.032 32.430 32.600 -0.337 0.000 1.348 98 M HN 0.076 nan 8.290 nan 0.000 0.407 99 V N 0.112 119.862 119.914 -0.272 0.000 2.332 99 V HA -0.315 3.803 4.120 -0.003 0.000 0.248 99 V C 2.136 178.237 176.094 0.012 0.000 1.055 99 V CA 2.206 64.408 62.300 -0.164 0.000 1.038 99 V CB -1.077 30.697 31.823 -0.082 0.000 0.651 99 V HN 0.765 nan 8.190 nan 0.000 0.450 100 W N 1.300 122.582 121.300 -0.031 0.000 2.380 100 W HA -0.159 4.500 4.660 -0.002 0.000 0.317 100 W C 2.377 178.861 176.519 -0.058 0.000 1.196 100 W CA 2.048 59.390 57.345 -0.005 0.000 1.307 100 W CB -0.255 29.219 29.460 0.024 0.000 1.157 100 W HN 0.363 nan 8.180 nan 0.000 0.483 101 E N -0.169 120.076 120.200 0.074 0.000 2.153 101 E HA -0.250 4.099 4.350 -0.003 0.000 0.194 101 E C 1.907 178.396 176.600 -0.185 0.000 0.988 101 E CA 1.049 57.374 56.400 -0.125 0.000 0.811 101 E CB -0.300 29.117 29.700 -0.472 0.000 0.746 101 E HN 0.230 nan 8.360 nan 0.000 0.466 102 Q N 0.303 119.998 119.800 -0.175 0.000 2.403 102 Q HA 0.044 4.382 4.340 -0.003 0.000 0.203 102 Q C 0.015 175.939 176.000 -0.127 0.000 0.932 102 Q CA 0.250 55.972 55.803 -0.135 0.000 0.945 102 Q CB 0.301 28.957 28.738 -0.137 0.000 1.045 102 Q HN 0.225 nan 8.270 nan 0.000 0.511 103 K N 0.377 120.666 120.400 -0.185 0.000 3.069 103 K HA -0.110 4.208 4.320 -0.003 0.000 0.267 103 K C -0.555 175.979 176.600 -0.110 0.000 1.082 103 K CA 0.354 56.524 56.287 -0.195 0.000 0.782 103 K CB -1.887 30.524 32.500 -0.147 0.000 1.230 103 K HN 0.089 nan 8.250 nan 0.000 0.488 104 S N 0.391 116.030 115.700 -0.100 0.000 2.576 104 S HA 0.129 4.598 4.470 -0.003 0.000 0.276 104 S C 1.265 175.826 174.600 -0.064 0.000 1.339 104 S CA -0.689 57.474 58.200 -0.062 0.000 1.039 104 S CB 1.748 64.908 63.200 -0.066 0.000 0.902 104 S HN 0.303 nan 8.310 nan 0.000 0.516 105 R N 1.074 121.515 120.500 -0.100 0.000 2.225 105 R HA 0.169 4.507 4.340 -0.003 0.000 0.194 105 R C 0.660 176.942 176.300 -0.029 0.000 0.957 105 R CA 0.362 56.347 56.100 -0.192 0.000 1.042 105 R CB 0.109 30.028 30.300 -0.636 0.000 1.004 105 R HN 0.732 nan 8.270 nan 0.000 0.509 106 G N 0.125 108.952 108.800 0.046 0.000 2.533 106 G HA2 0.522 4.480 3.960 -0.003 0.000 0.304 106 G HA3 0.522 4.480 3.960 -0.003 0.000 0.304 106 G C -1.657 173.354 174.900 0.184 0.000 1.263 106 G CA -0.345 44.862 45.100 0.180 0.000 0.964 106 G HN -0.029 nan 8.290 nan 0.000 0.479 107 V N 0.861 120.931 119.914 0.258 0.000 2.483 107 V HA 0.446 4.564 4.120 -0.003 0.000 0.297 107 V C -0.473 175.714 176.094 0.156 0.000 1.027 107 V CA -0.648 61.800 62.300 0.247 0.000 0.855 107 V CB 1.763 33.855 31.823 0.449 0.000 0.995 107 V HN 0.568 nan 8.190 nan 0.000 0.424 108 V N 6.222 126.163 119.914 0.046 0.000 2.347 108 V HA 0.484 4.602 4.120 -0.003 0.000 0.280 108 V C -0.056 175.887 176.094 -0.251 0.000 1.021 108 V CA -0.322 61.917 62.300 -0.102 0.000 0.847 108 V CB 1.487 33.091 31.823 -0.365 0.000 0.990 108 V HN 0.902 nan 8.190 nan 0.000 0.444 109 M N 5.933 125.338 119.600 -0.324 0.000 2.114 109 M HA 0.489 4.968 4.480 -0.003 0.000 0.332 109 M C -0.371 175.774 176.300 -0.259 0.000 1.014 109 M CA -0.396 54.570 55.300 -0.556 0.000 0.956 109 M CB 1.087 33.353 32.600 -0.557 0.000 1.551 109 M HN 0.575 nan 8.290 nan 0.000 0.427 110 L N 4.406 125.417 121.223 -0.354 0.000 2.667 110 L HA 0.245 4.583 4.340 -0.003 0.000 0.232 110 L C 0.436 177.213 176.870 -0.154 0.000 1.138 110 L CA -0.331 54.361 54.840 -0.245 0.000 0.921 110 L CB -0.662 41.087 42.059 -0.517 0.000 1.180 110 L HN 0.708 nan 8.230 nan 0.000 0.487 111 N N -0.193 118.471 118.700 -0.059 0.000 2.577 111 N HA 0.433 5.171 4.740 -0.003 0.000 0.285 111 N C -0.714 174.967 175.510 0.286 0.000 1.309 111 N CA -0.808 52.277 53.050 0.058 0.000 0.798 111 N CB 1.666 40.163 38.487 0.015 0.000 1.463 111 N HN -0.075 nan 8.380 nan 0.000 0.518 112 R N -0.354 120.308 120.500 0.269 0.000 2.720 112 R HA 0.414 4.752 4.340 -0.003 0.000 0.272 112 R C 1.241 177.704 176.300 0.272 0.000 0.991 112 R CA -0.901 55.407 56.100 0.348 0.000 1.010 112 R CB 1.666 32.105 30.300 0.232 0.000 1.141 112 R HN 0.308 nan 8.270 nan 0.000 0.494 113 V N 1.226 121.311 119.914 0.284 0.000 2.392 113 V HA -0.177 3.942 4.120 -0.003 0.000 0.249 113 V C 1.033 177.210 176.094 0.138 0.000 1.059 113 V CA 1.644 64.062 62.300 0.197 0.000 1.051 113 V CB -0.251 31.653 31.823 0.135 0.000 0.658 113 V HN 0.634 nan 8.190 nan 0.000 0.455 114 M N 0.117 119.793 119.600 0.127 0.000 2.253 114 M HA 0.460 4.939 4.480 -0.003 0.000 0.314 114 M C -1.199 175.163 176.300 0.103 0.000 1.019 114 M CA -0.155 55.204 55.300 0.098 0.000 0.932 114 M CB 1.732 34.375 32.600 0.072 0.000 1.606 114 M HN 0.163 nan 8.290 nan 0.000 0.430 115 E N 3.724 123.983 120.200 0.098 0.000 2.314 115 E HA 0.352 4.700 4.350 -0.003 0.000 0.272 115 E C -1.040 175.611 176.600 0.084 0.000 0.884 115 E CA -0.909 55.548 56.400 0.096 0.000 0.753 115 E CB 1.903 31.666 29.700 0.105 0.000 1.213 115 E HN 0.689 nan 8.360 nan 0.000 0.432 116 K N 0.916 121.360 120.400 0.073 0.000 3.071 116 K HA -0.275 4.043 4.320 -0.003 0.000 0.262 116 K C 0.627 177.259 176.600 0.054 0.000 0.977 116 K CA 0.603 56.926 56.287 0.060 0.000 0.721 116 K CB -1.624 30.915 32.500 0.064 0.000 1.293 116 K HN 1.091 nan 8.250 nan 0.000 0.475 117 G N -0.442 108.389 108.800 0.052 0.000 2.180 117 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.263 117 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.263 117 G C -0.047 174.881 174.900 0.046 0.000 0.989 117 G CA 0.702 45.828 45.100 0.044 0.000 0.692 117 G HN 0.629 nan 8.290 nan 0.000 0.526 118 S N -1.239 114.496 115.700 0.058 0.000 2.568 118 S HA 0.752 5.220 4.470 -0.003 0.000 0.293 118 S C 0.043 174.683 174.600 0.067 0.000 1.089 118 S CA -0.896 57.340 58.200 0.059 0.000 0.945 118 S CB 1.124 64.366 63.200 0.071 0.000 1.077 118 S HN 0.585 nan 8.310 nan 0.000 0.485 119 L N 4.343 125.599 121.223 0.055 0.000 2.315 119 L HA 0.421 4.760 4.340 -0.003 0.000 0.283 119 L C 0.862 177.773 176.870 0.067 0.000 1.089 119 L CA -0.412 54.461 54.840 0.055 0.000 0.833 119 L CB 0.643 42.721 42.059 0.032 0.000 1.170 119 L HN 0.634 nan 8.230 nan 0.000 0.442 120 K N 1.681 122.139 120.400 0.096 0.000 2.353 120 K HA 0.229 4.548 4.320 -0.003 0.000 0.195 120 K C -0.192 176.474 176.600 0.110 0.000 1.031 120 K CA 0.206 56.566 56.287 0.122 0.000 1.079 120 K CB 0.543 33.132 32.500 0.148 0.000 0.857 120 K HN 0.590 nan 8.250 nan 0.000 0.535 121 C N -0.036 119.325 119.300 0.102 0.000 3.283 121 C HA 0.659 5.117 4.460 -0.003 0.000 0.359 121 C C -0.878 174.173 174.990 0.101 0.000 1.160 121 C CA -0.950 58.134 59.018 0.111 0.000 1.232 121 C CB 0.956 28.832 27.740 0.227 0.000 1.571 121 C HN 0.447 nan 8.230 nan 0.000 0.522 122 A N 2.778 125.648 122.820 0.083 0.000 2.332 122 A HA 0.571 4.890 4.320 -0.003 0.000 0.258 122 A C -0.031 177.612 177.584 0.099 0.000 1.087 122 A CA 0.039 52.117 52.037 0.068 0.000 0.802 122 A CB 0.301 19.331 19.000 0.049 0.000 1.042 122 A HN 0.971 nan 8.150 nan 0.000 0.489 123 Q N 1.004 120.776 119.800 -0.047 0.000 2.664 123 Q HA 0.254 4.593 4.340 -0.003 0.000 0.223 123 Q C -0.239 175.660 176.000 -0.169 0.000 1.298 123 Q CA 0.234 55.852 55.803 -0.309 0.000 0.965 123 Q CB -0.567 27.960 28.738 -0.351 0.000 1.510 123 Q HN 0.704 nan 8.270 nan 0.000 0.567 124 Y N 1.059 121.367 120.300 0.014 0.000 2.490 124 Y HA 0.311 4.860 4.550 -0.003 0.000 0.281 124 Y C -0.565 175.693 175.900 0.597 0.000 1.174 124 Y CA -1.105 57.160 58.100 0.275 0.000 1.295 124 Y CB -0.349 38.149 38.460 0.063 0.000 1.062 124 Y HN 0.389 nan 8.280 nan 0.000 0.522 125 W N 0.535 121.751 121.300 -0.141 0.000 2.950 125 W HA 0.758 5.417 4.660 -0.002 0.000 0.340 125 W C -3.167 173.285 176.519 -0.110 0.000 1.139 125 W CA -3.211 54.085 57.345 -0.082 0.000 1.188 125 W CB 0.871 30.138 29.460 -0.323 0.000 1.426 125 W HN -0.320 nan 8.180 nan 0.000 0.531 126 P HA 0.051 nan 4.420 nan 0.000 0.271 126 P C -0.303 176.918 177.300 -0.132 0.000 1.216 126 P CA 0.391 63.402 63.100 -0.149 0.000 0.771 126 P CB 1.719 33.377 31.700 -0.069 0.000 0.864 127 Q N 1.231 120.913 119.800 -0.197 0.000 2.408 127 Q HA 0.093 4.431 4.340 -0.003 0.000 0.205 127 Q C 0.213 176.199 176.000 -0.023 0.000 0.919 127 Q CA 0.729 56.474 55.803 -0.097 0.000 0.932 127 Q CB 0.353 28.996 28.738 -0.159 0.000 1.058 127 Q HN 0.489 nan 8.270 nan 0.000 0.517 128 K N 0.048 120.422 120.400 -0.043 0.000 2.443 128 K HA 0.192 4.510 4.320 -0.003 0.000 0.252 128 K C -0.310 176.275 176.600 -0.026 0.000 0.933 128 K CA -0.360 55.911 56.287 -0.027 0.000 0.792 128 K CB 1.882 34.359 32.500 -0.039 0.000 1.185 128 K HN -0.163 nan 8.250 nan 0.000 0.425 129 E N 1.646 121.838 120.200 -0.013 0.000 2.086 129 E HA -0.265 4.083 4.350 -0.003 0.000 0.200 129 E C 1.469 178.052 176.600 -0.028 0.000 1.012 129 E CA 1.776 58.167 56.400 -0.015 0.000 0.812 129 E CB 0.145 29.839 29.700 -0.009 0.000 0.743 129 E HN 0.615 nan 8.360 nan 0.000 0.453 130 E N 0.562 120.744 120.200 -0.030 0.000 2.516 130 E HA -0.126 4.222 4.350 -0.003 0.000 0.199 130 E C -0.081 176.490 176.600 -0.048 0.000 1.069 130 E CA 0.671 57.050 56.400 -0.035 0.000 0.876 130 E CB 0.145 29.826 29.700 -0.031 0.000 0.843 130 E HN 0.013 nan 8.360 nan 0.000 0.530 131 K N 2.857 123.223 120.400 -0.057 0.000 2.602 131 K HA 0.122 4.441 4.320 -0.003 0.000 0.201 131 K C 0.244 176.789 176.600 -0.092 0.000 1.070 131 K CA -0.251 55.991 56.287 -0.075 0.000 1.026 131 K CB 0.880 33.332 32.500 -0.080 0.000 1.534 131 K HN 0.266 nan 8.250 nan 0.000 0.560 132 E N 2.080 122.224 120.200 -0.093 0.000 2.392 132 E HA 0.170 4.518 4.350 -0.003 0.000 0.256 132 E C -0.462 176.038 176.600 -0.166 0.000 1.145 132 E CA -0.096 56.236 56.400 -0.113 0.000 0.929 132 E CB 0.935 30.576 29.700 -0.100 0.000 0.998 132 E HN 0.191 nan 8.360 nan 0.000 0.442 133 M N 1.455 120.921 119.600 -0.222 0.000 2.456 133 M HA 0.481 4.960 4.480 -0.003 0.000 0.324 133 M C -0.416 175.572 176.300 -0.520 0.000 1.124 133 M CA -0.684 54.382 55.300 -0.391 0.000 0.959 133 M CB 1.766 34.094 32.600 -0.454 0.000 1.692 133 M HN 0.397 nan 8.290 nan 0.000 0.444 134 I N 2.401 122.619 120.570 -0.588 0.000 2.466 134 I HA 0.366 4.535 4.170 -0.003 0.000 0.289 134 I C -1.395 174.372 176.117 -0.583 0.000 1.026 134 I CA -0.487 60.537 61.300 -0.460 0.000 1.078 134 I CB 1.623 39.487 38.000 -0.226 0.000 1.249 134 I HN 0.545 nan 8.210 nan 0.000 0.429 135 F N 5.045 124.988 119.950 -0.012 0.000 2.303 135 F HA 0.325 4.850 4.527 -0.002 0.000 0.368 135 F C 1.467 177.269 175.800 0.004 0.000 1.105 135 F CA -0.537 57.475 58.000 0.019 0.000 1.153 135 F CB 0.529 39.576 39.000 0.079 0.000 1.362 135 F HN 0.497 nan 8.300 nan 0.000 0.511 136 E N 1.206 121.454 120.200 0.081 0.000 2.110 136 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 136 E C 1.592 178.238 176.600 0.076 0.000 0.988 136 E CA 1.549 57.979 56.400 0.050 0.000 0.804 136 E CB -0.043 29.666 29.700 0.016 0.000 0.745 136 E HN 0.675 nan 8.360 nan 0.000 0.458 137 D N 0.797 121.260 120.400 0.105 0.000 2.144 137 D HA -0.150 4.488 4.640 -0.003 0.000 0.199 137 D C 1.825 178.194 176.300 0.114 0.000 0.984 137 D CA 1.897 55.960 54.000 0.104 0.000 0.834 137 D CB -0.620 40.245 40.800 0.108 0.000 0.955 137 D HN 0.240 nan 8.370 nan 0.000 0.465 138 T N -3.650 110.987 114.554 0.138 0.000 3.054 138 T HA 0.104 4.452 4.350 -0.003 0.000 0.255 138 T C 0.617 175.352 174.700 0.059 0.000 1.035 138 T CA -0.034 62.131 62.100 0.109 0.000 0.941 138 T CB -0.795 68.150 68.868 0.129 0.000 1.026 138 T HN 0.341 nan 8.240 nan 0.000 0.533 139 N N 0.804 119.543 118.700 0.064 0.000 2.714 139 N HA -0.130 4.609 4.740 -0.003 0.000 0.253 139 N C -1.138 174.357 175.510 -0.025 0.000 1.024 139 N CA 0.065 53.121 53.050 0.010 0.000 0.726 139 N CB -0.956 37.515 38.487 -0.026 0.000 0.908 139 N HN 0.550 nan 8.380 nan 0.000 0.542 140 L N 0.596 121.858 121.223 0.064 0.000 2.370 140 L HA 0.505 4.844 4.340 -0.003 0.000 0.266 140 L C -0.076 176.852 176.870 0.095 0.000 1.002 140 L CA -0.753 54.114 54.840 0.046 0.000 0.818 140 L CB 2.125 44.257 42.059 0.122 0.000 1.325 140 L HN 0.052 nan 8.230 nan 0.000 0.418 141 K N 2.257 122.654 120.400 -0.004 0.000 2.270 141 K HA 0.689 5.008 4.320 -0.003 0.000 0.255 141 K C -1.797 174.767 176.600 -0.059 0.000 0.936 141 K CA -0.683 55.574 56.287 -0.051 0.000 0.809 141 K CB 2.045 34.499 32.500 -0.077 0.000 1.131 141 K HN 0.382 nan 8.250 nan 0.000 0.427 142 L N 2.877 124.040 121.223 -0.101 0.000 2.376 142 L HA 0.499 4.838 4.340 -0.003 0.000 0.275 142 L C -1.454 175.343 176.870 -0.122 0.000 0.987 142 L CA 0.130 54.879 54.840 -0.152 0.000 0.828 142 L CB 2.161 44.083 42.059 -0.228 0.000 1.249 142 L HN 0.644 nan 8.230 nan 0.000 0.409 143 T N 5.239 119.737 114.554 -0.094 0.000 2.841 143 T HA 0.467 4.815 4.350 -0.003 0.000 0.283 143 T C -0.900 173.779 174.700 -0.035 0.000 1.000 143 T CA -0.414 61.650 62.100 -0.061 0.000 0.977 143 T CB 1.526 70.367 68.868 -0.046 0.000 0.979 143 T HN 0.523 nan 8.240 nan 0.000 0.446 144 L N 4.657 125.872 121.223 -0.013 0.000 2.361 144 L HA 0.321 4.659 4.340 -0.003 0.000 0.278 144 L C 0.535 177.409 176.870 0.006 0.000 1.113 144 L CA 0.057 54.908 54.840 0.017 0.000 0.849 144 L CB -0.113 41.972 42.059 0.044 0.000 1.155 144 L HN 0.593 nan 8.230 nan 0.000 0.452 145 I N 2.430 123.004 120.570 0.006 0.000 2.927 145 I HA 0.182 4.350 4.170 -0.003 0.000 0.268 145 I C 0.751 176.871 176.117 0.006 0.000 1.153 145 I CA 1.036 62.337 61.300 0.003 0.000 1.459 145 I CB -0.882 37.119 38.000 0.001 0.000 1.149 145 I HN 0.806 nan 8.210 nan 0.000 0.443 146 S N 0.720 116.426 115.700 0.010 0.000 2.627 146 S HA 0.527 4.995 4.470 -0.003 0.000 0.268 146 S C -1.184 173.424 174.600 0.014 0.000 1.130 146 S CA -0.933 57.273 58.200 0.011 0.000 0.819 146 S CB 2.084 65.287 63.200 0.005 0.000 1.100 146 S HN 0.286 nan 8.310 nan 0.000 0.465 147 E N 0.050 120.259 120.200 0.016 0.000 2.366 147 E HA 0.633 4.982 4.350 -0.003 0.000 0.278 147 E C -2.116 174.487 176.600 0.005 0.000 0.923 147 E CA -0.798 55.614 56.400 0.018 0.000 0.761 147 E CB 1.904 31.635 29.700 0.051 0.000 1.231 147 E HN 0.448 nan 8.360 nan 0.000 0.443 148 D N 2.876 123.273 120.400 -0.005 0.000 2.454 148 D HA 0.313 4.951 4.640 -0.003 0.000 0.247 148 D C -1.001 175.260 176.300 -0.065 0.000 1.129 148 D CA -0.454 53.532 54.000 -0.023 0.000 0.877 148 D CB 0.733 41.529 40.800 -0.007 0.000 1.082 148 D HN 0.504 nan 8.370 nan 0.000 0.537 149 I N 3.269 123.793 120.570 -0.077 0.000 2.371 149 I HA 0.241 4.410 4.170 -0.003 0.000 0.290 149 I C 0.610 176.598 176.117 -0.215 0.000 1.028 149 I CA -0.527 60.697 61.300 -0.127 0.000 1.345 149 I CB 0.882 38.841 38.000 -0.068 0.000 1.407 149 I HN 0.061 nan 8.210 nan 0.000 0.501 150 K N 2.689 122.851 120.400 -0.397 0.000 2.303 150 K HA 0.356 4.674 4.320 -0.003 0.000 0.233 150 K C 1.023 177.426 176.600 -0.329 0.000 1.046 150 K CA -0.489 55.506 56.287 -0.486 0.000 0.895 150 K CB 1.237 33.078 32.500 -1.098 0.000 1.220 150 K HN 0.533 nan 8.250 nan 0.000 0.470 151 S N -0.455 115.134 115.700 -0.184 0.000 2.399 151 S HA -0.196 4.273 4.470 -0.003 0.000 0.231 151 S C 1.364 175.988 174.600 0.040 0.000 1.022 151 S CA 1.590 59.782 58.200 -0.012 0.000 0.983 151 S CB -0.442 62.828 63.200 0.116 0.000 0.803 151 S HN 0.694 nan 8.310 nan 0.000 0.480 152 Y N -0.352 119.858 120.300 -0.150 0.000 2.626 152 Y HA 0.606 5.154 4.550 -0.003 0.000 0.248 152 Y C -0.105 175.680 175.900 -0.193 0.000 1.147 152 Y CA -1.682 56.329 58.100 -0.149 0.000 1.219 152 Y CB -0.088 38.290 38.460 -0.136 0.000 1.279 152 Y HN 0.366 nan 8.280 nan 0.000 0.541 153 Y N -1.890 118.055 120.300 -0.592 0.000 2.604 153 Y HA 0.795 5.344 4.550 -0.002 0.000 0.331 153 Y C -1.544 174.231 175.900 -0.209 0.000 1.158 153 Y CA -1.714 56.116 58.100 -0.451 0.000 1.056 153 Y CB 1.253 39.391 38.460 -0.536 0.000 1.330 153 Y HN -0.087 nan 8.280 nan 0.000 0.457 154 T N 2.652 117.257 114.554 0.086 0.000 2.861 154 T HA 0.630 4.978 4.350 -0.003 0.000 0.287 154 T C -1.411 173.402 174.700 0.187 0.000 1.003 154 T CA -0.735 61.398 62.100 0.056 0.000 0.977 154 T CB 1.785 70.686 68.868 0.055 0.000 0.996 154 T HN 0.615 nan 8.240 nan 0.000 0.448 155 V N 4.091 124.064 119.914 0.098 0.000 2.384 155 V HA 0.545 4.663 4.120 -0.003 0.000 0.287 155 V C -0.040 176.009 176.094 -0.076 0.000 1.020 155 V CA -0.846 61.426 62.300 -0.046 0.000 0.850 155 V CB 1.394 33.197 31.823 -0.034 0.000 0.987 155 V HN 0.708 nan 8.190 nan 0.000 0.436 156 R N 3.335 123.766 120.500 -0.114 0.000 2.637 156 R HA 0.547 4.886 4.340 -0.003 0.000 0.291 156 R C -0.743 175.507 176.300 -0.083 0.000 0.963 156 R CA -0.718 55.354 56.100 -0.047 0.000 0.901 156 R CB 2.426 32.731 30.300 0.008 0.000 1.160 156 R HN 0.697 nan 8.270 nan 0.000 0.457 157 Q N 3.640 123.414 119.800 -0.044 0.000 2.314 157 Q HA 0.394 4.733 4.340 -0.003 0.000 0.259 157 Q C -1.235 174.760 176.000 -0.010 0.000 0.951 157 Q CA -0.403 55.378 55.803 -0.036 0.000 0.909 157 Q CB 0.915 29.638 28.738 -0.024 0.000 1.236 157 Q HN 0.495 nan 8.270 nan 0.000 0.444 158 L N 2.557 123.779 121.223 -0.003 0.000 2.333 158 L HA 0.569 4.908 4.340 -0.003 0.000 0.269 158 L C -0.506 176.359 176.870 -0.008 0.000 1.010 158 L CA -0.817 54.018 54.840 -0.009 0.000 0.818 158 L CB 2.128 44.174 42.059 -0.021 0.000 1.306 158 L HN 0.633 nan 8.230 nan 0.000 0.430 159 E N 2.114 122.300 120.200 -0.022 0.000 2.155 159 E HA 0.420 4.768 4.350 -0.003 0.000 0.264 159 E C -1.670 174.922 176.600 -0.014 0.000 0.886 159 E CA -0.794 55.608 56.400 0.003 0.000 0.752 159 E CB 1.816 31.521 29.700 0.008 0.000 1.133 159 E HN 0.363 nan 8.360 nan 0.000 0.414 160 L N 4.191 125.443 121.223 0.049 0.000 2.282 160 L HA 0.454 4.793 4.340 -0.003 0.000 0.288 160 L C -0.881 176.093 176.870 0.173 0.000 1.033 160 L CA -0.121 54.762 54.840 0.072 0.000 0.807 160 L CB 1.474 43.645 42.059 0.186 0.000 1.209 160 L HN 0.646 nan 8.230 nan 0.000 0.423 161 E N 3.678 123.893 120.200 0.024 0.000 2.210 161 E HA 0.230 4.578 4.350 -0.003 0.000 0.266 161 E C -1.118 175.293 176.600 -0.315 0.000 0.883 161 E CA -0.755 55.608 56.400 -0.062 0.000 0.761 161 E CB 1.192 30.868 29.700 -0.041 0.000 1.156 161 E HN 0.624 nan 8.360 nan 0.000 0.412 162 N N 5.622 123.945 118.700 -0.629 0.000 2.439 162 N HA 0.071 4.810 4.740 -0.003 0.000 0.243 162 N C 0.816 176.126 175.510 -0.333 0.000 1.088 162 N CA 0.058 52.646 53.050 -0.771 0.000 0.940 162 N CB 0.530 38.312 38.487 -1.176 0.000 1.180 162 N HN 0.677 nan 8.380 nan 0.000 0.505 163 L N 2.075 123.164 121.223 -0.222 0.000 2.353 163 L HA -0.137 4.201 4.340 -0.003 0.000 0.220 163 L C 1.747 178.559 176.870 -0.097 0.000 1.133 163 L CA 0.897 55.663 54.840 -0.123 0.000 0.798 163 L CB -0.288 41.719 42.059 -0.087 0.000 0.922 163 L HN 0.466 nan 8.230 nan 0.000 0.445 164 T N -1.681 112.802 114.554 -0.118 0.000 2.851 164 T HA -0.104 4.245 4.350 -0.003 0.000 0.262 164 T C 1.843 176.515 174.700 -0.047 0.000 1.043 164 T CA 1.804 63.861 62.100 -0.071 0.000 1.140 164 T CB -0.085 68.742 68.868 -0.068 0.000 0.872 164 T HN 0.514 nan 8.240 nan 0.000 0.446 165 T N -1.135 113.384 114.554 -0.057 0.000 3.023 165 T HA 0.210 4.559 4.350 -0.003 0.000 0.253 165 T C 0.843 175.546 174.700 0.004 0.000 1.038 165 T CA -0.040 62.058 62.100 -0.004 0.000 0.962 165 T CB -0.073 68.822 68.868 0.046 0.000 1.018 165 T HN 0.352 nan 8.240 nan 0.000 0.521 166 Q N 0.404 120.184 119.800 -0.033 0.000 2.452 166 Q HA -0.170 4.169 4.340 -0.003 0.000 0.248 166 Q C -0.710 175.311 176.000 0.035 0.000 0.874 166 Q CA 0.871 56.666 55.803 -0.014 0.000 1.208 166 Q CB -1.609 27.129 28.738 -0.000 0.000 1.569 166 Q HN 0.749 nan 8.270 nan 0.000 0.579 167 E N 0.963 121.211 120.200 0.079 0.000 2.366 167 E HA 0.294 4.642 4.350 -0.003 0.000 0.266 167 E C 0.396 177.171 176.600 0.292 0.000 1.051 167 E CA 0.619 57.154 56.400 0.224 0.000 0.884 167 E CB 0.850 30.800 29.700 0.417 0.000 1.006 167 E HN 0.254 nan 8.360 nan 0.000 0.417 168 T N 0.547 115.277 114.554 0.292 0.000 2.907 168 T HA 0.698 5.047 4.350 -0.003 0.000 0.292 168 T C -0.370 174.485 174.700 0.258 0.000 1.043 168 T CA -1.104 61.163 62.100 0.279 0.000 1.003 168 T CB 1.559 70.508 68.868 0.134 0.000 1.084 168 T HN 0.383 nan 8.240 nan 0.000 0.483 169 R N 0.511 121.159 120.500 0.247 0.000 2.698 169 R HA 0.450 4.789 4.340 -0.003 0.000 0.275 169 R C -1.139 175.213 176.300 0.085 0.000 1.001 169 R CA -0.871 55.294 56.100 0.109 0.000 0.896 169 R CB 2.458 32.757 30.300 -0.003 0.000 1.218 169 R HN 0.863 nan 8.270 nan 0.000 0.462 170 E N 3.582 123.806 120.200 0.040 0.000 2.229 170 E HA 0.224 4.573 4.350 -0.003 0.000 0.283 170 E C -0.631 175.982 176.600 0.022 0.000 1.030 170 E CA -0.453 55.964 56.400 0.028 0.000 0.836 170 E CB 0.724 30.433 29.700 0.015 0.000 1.068 170 E HN 0.277 nan 8.360 nan 0.000 0.401 171 I N 5.692 126.290 120.570 0.048 0.000 2.433 171 I HA 0.281 4.449 4.170 -0.003 0.000 0.292 171 I C -0.185 175.966 176.117 0.057 0.000 1.001 171 I CA -0.818 60.535 61.300 0.090 0.000 1.119 171 I CB 1.315 39.446 38.000 0.217 0.000 1.289 171 I HN 0.615 nan 8.210 nan 0.000 0.438 172 L N 5.486 126.725 121.223 0.028 0.000 2.282 172 L HA 0.350 4.688 4.340 -0.003 0.000 0.288 172 L C -0.523 176.261 176.870 -0.144 0.000 1.033 172 L CA -0.632 54.124 54.840 -0.140 0.000 0.807 172 L CB 1.083 43.023 42.059 -0.197 0.000 1.209 172 L HN 0.525 nan 8.230 nan 0.000 0.423 173 H N 3.232 122.084 119.070 -0.364 0.000 2.551 173 H HA 0.428 4.983 4.556 -0.002 0.000 0.321 173 H C -1.363 173.718 175.328 -0.412 0.000 1.028 173 H CA -0.369 55.529 56.048 -0.250 0.000 1.215 173 H CB 0.684 30.302 29.762 -0.240 0.000 1.414 173 H HN 0.254 nan 8.280 nan 0.000 0.480 174 F N 4.523 124.320 119.950 -0.255 0.000 2.332 174 F HA 0.188 4.714 4.527 -0.002 0.000 0.368 174 F C 0.220 176.017 175.800 -0.004 0.000 1.110 174 F CA -0.520 57.435 58.000 -0.074 0.000 1.087 174 F CB 0.632 39.525 39.000 -0.177 0.000 1.235 174 F HN 0.608 nan 8.300 nan 0.000 0.470 175 H N 4.016 123.126 119.070 0.065 0.000 2.623 175 H HA 0.202 4.756 4.556 -0.003 0.000 0.299 175 H C -1.228 174.176 175.328 0.127 0.000 1.052 175 H CA -0.799 55.245 56.048 -0.007 0.000 1.231 175 H CB 0.633 30.353 29.762 -0.070 0.000 1.389 175 H HN 0.681 nan 8.280 nan 0.000 0.469 176 Y N 4.980 125.298 120.300 0.031 0.000 2.486 176 Y HA -0.004 4.544 4.550 -0.002 0.000 0.348 176 Y C 1.169 177.027 175.900 -0.069 0.000 1.000 176 Y CA 0.080 58.027 58.100 -0.255 0.000 1.253 176 Y CB 0.869 38.987 38.460 -0.570 0.000 1.140 176 Y HN 0.717 nan 8.280 nan 0.000 0.526 177 T N -1.638 112.903 114.554 -0.023 0.000 3.069 177 T HA -0.003 4.345 4.350 -0.003 0.000 0.252 177 T C 0.868 175.665 174.700 0.161 0.000 1.053 177 T CA 0.563 62.642 62.100 -0.035 0.000 0.964 177 T CB -0.177 68.555 68.868 -0.226 0.000 1.005 177 T HN 0.655 nan 8.240 nan 0.000 0.532 178 T N -2.682 112.078 114.554 0.343 0.000 3.252 178 T HA 0.253 4.601 4.350 -0.003 0.000 0.286 178 T C -0.514 174.430 174.700 0.407 0.000 1.013 178 T CA -0.775 61.517 62.100 0.320 0.000 0.914 178 T CB -0.299 68.714 68.868 0.240 0.000 1.131 178 T HN 0.363 nan 8.240 nan 0.000 0.529 179 W N 3.942 125.365 121.300 0.204 0.000 2.283 179 W HA 0.510 5.168 4.660 -0.003 0.000 0.317 179 W C -3.106 173.379 176.519 -0.056 0.000 1.042 179 W CA -3.447 53.862 57.345 -0.059 0.000 1.348 179 W CB 0.943 30.180 29.460 -0.371 0.000 1.216 179 W HN 0.060 nan 8.180 nan 0.000 0.404 180 P HA -0.092 nan 4.420 nan 0.000 0.266 180 P C -0.341 177.023 177.300 0.105 0.000 1.195 180 P CA 0.445 63.653 63.100 0.180 0.000 0.768 180 P CB 0.648 32.430 31.700 0.137 0.000 0.838 181 D N 2.446 122.886 120.400 0.066 0.000 2.487 181 D HA -0.025 4.614 4.640 -0.003 0.000 0.243 181 D C 0.008 176.403 176.300 0.159 0.000 1.154 181 D CA 0.382 54.400 54.000 0.030 0.000 0.876 181 D CB -0.415 40.453 40.800 0.114 0.000 1.161 181 D HN 0.321 nan 8.370 nan 0.000 0.478 182 F N 0.629 120.517 119.950 -0.104 0.000 2.988 182 F HA -0.174 4.351 4.527 -0.003 0.000 0.287 182 F C 0.906 176.679 175.800 -0.045 0.000 0.781 182 F CA 1.039 58.989 58.000 -0.083 0.000 1.221 182 F CB -1.336 37.625 39.000 -0.066 0.000 1.392 182 F HN 0.438 nan 8.300 nan 0.000 0.425 183 G N -0.755 108.114 108.800 0.114 0.000 3.209 183 G HA2 0.773 4.731 3.960 -0.003 0.000 0.236 183 G HA3 0.773 4.731 3.960 -0.003 0.000 0.236 183 G C -0.694 174.325 174.900 0.198 0.000 1.329 183 G CA -0.059 45.116 45.100 0.124 0.000 1.015 183 G HN 0.716 nan 8.290 nan 0.000 0.571 184 V N -3.102 116.797 119.914 -0.025 0.000 3.001 184 V HA 0.785 4.903 4.120 -0.003 0.000 0.314 184 V C -2.812 172.705 176.094 -0.963 0.000 1.099 184 V CA -2.429 59.584 62.300 -0.478 0.000 0.989 184 V CB 1.666 33.143 31.823 -0.576 0.000 1.040 184 V HN 0.538 nan 8.190 nan 0.000 0.434 185 P HA 0.228 nan 4.420 nan 0.000 0.271 185 P C 0.586 177.507 177.300 -0.632 0.000 1.244 185 P CA -0.019 62.307 63.100 -1.291 0.000 0.793 185 P CB 0.485 31.367 31.700 -1.364 0.000 0.984 186 E N -0.506 119.505 120.200 -0.316 0.000 2.204 186 E HA -0.056 4.292 4.350 -0.003 0.000 0.195 186 E C 0.271 176.817 176.600 -0.091 0.000 0.990 186 E CA 0.980 57.279 56.400 -0.168 0.000 0.821 186 E CB 0.035 29.656 29.700 -0.131 0.000 0.750 186 E HN 0.534 nan 8.360 nan 0.000 0.477 187 S N -2.432 113.243 115.700 -0.041 0.000 2.611 187 S HA 0.173 4.641 4.470 -0.003 0.000 0.270 187 S C -2.728 171.988 174.600 0.194 0.000 1.131 187 S CA -1.225 57.025 58.200 0.082 0.000 0.826 187 S CB 1.594 64.798 63.200 0.006 0.000 1.095 187 S HN -0.310 nan 8.310 nan 0.000 0.461 188 P HA 0.008 nan 4.420 nan 0.000 0.216 188 P C 1.693 178.921 177.300 -0.120 0.000 1.150 188 P CA 2.161 65.203 63.100 -0.098 0.000 0.837 188 P CB -0.195 31.320 31.700 -0.307 0.000 0.786 189 A N 0.347 123.077 122.820 -0.149 0.000 1.873 189 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 189 A C 2.428 179.967 177.584 -0.076 0.000 1.193 189 A CA 2.856 54.771 52.037 -0.203 0.000 0.629 189 A CB -1.748 17.261 19.000 0.015 0.000 0.826 189 A HN 0.350 nan 8.150 nan 0.000 0.447 190 S N -1.199 114.485 115.700 -0.027 0.000 2.382 190 S HA -0.179 4.289 4.470 -0.003 0.000 0.228 190 S C 1.849 176.602 174.600 0.256 0.000 1.027 190 S CA 1.501 59.680 58.200 -0.036 0.000 0.991 190 S CB -0.768 62.137 63.200 -0.493 0.000 0.823 190 S HN 0.595 nan 8.310 nan 0.000 0.469 191 F N 2.506 122.522 119.950 0.111 0.000 2.113 191 F HA 0.127 4.653 4.527 -0.002 0.000 0.297 191 F C 1.942 177.844 175.800 0.171 0.000 1.103 191 F CA 1.168 59.288 58.000 0.201 0.000 1.248 191 F CB -0.403 38.659 39.000 0.104 0.000 0.999 191 F HN 0.130 nan 8.300 nan 0.000 0.475 192 L N 0.272 121.431 121.223 -0.107 0.000 2.083 192 L HA -0.227 4.111 4.340 -0.003 0.000 0.209 192 L C 2.259 179.090 176.870 -0.065 0.000 1.083 192 L CA 1.626 56.266 54.840 -0.333 0.000 0.752 192 L CB -0.971 40.458 42.059 -1.050 0.000 0.899 192 L HN 0.259 nan 8.230 nan 0.000 0.433 193 N N 0.402 119.125 118.700 0.038 0.000 2.069 193 N HA -0.278 4.461 4.740 -0.003 0.000 0.191 193 N C 1.772 177.343 175.510 0.101 0.000 1.031 193 N CA 1.506 54.683 53.050 0.212 0.000 0.852 193 N CB -0.248 38.425 38.487 0.310 0.000 1.018 193 N HN 0.239 nan 8.380 nan 0.000 0.423 194 F N 0.414 120.304 119.950 -0.101 0.000 2.102 194 F HA -0.056 4.470 4.527 -0.003 0.000 0.298 194 F C 2.020 177.656 175.800 -0.273 0.000 1.105 194 F CA 0.938 58.754 58.000 -0.306 0.000 1.239 194 F CB -0.659 38.287 39.000 -0.090 0.000 0.991 194 F HN 0.164 nan 8.300 nan 0.000 0.474 195 L N -0.237 120.815 121.223 -0.286 0.000 2.012 195 L HA -0.202 4.137 4.340 -0.003 0.000 0.210 195 L C 2.023 178.558 176.870 -0.559 0.000 1.073 195 L CA 1.978 56.526 54.840 -0.487 0.000 0.748 195 L CB -1.280 40.328 42.059 -0.753 0.000 0.891 195 L HN 0.143 nan 8.230 nan 0.000 0.431 196 F N -0.287 119.499 119.950 -0.274 0.000 2.365 196 F HA -0.109 4.416 4.527 -0.003 0.000 0.300 196 F C 2.405 178.072 175.800 -0.220 0.000 1.090 196 F CA 1.288 59.174 58.000 -0.190 0.000 1.408 196 F CB -0.397 38.535 39.000 -0.114 0.000 1.060 196 F HN 0.108 nan 8.300 nan 0.000 0.534 197 K N 0.614 120.897 120.400 -0.194 0.000 2.057 197 K HA -0.091 4.228 4.320 -0.003 0.000 0.206 197 K C 1.921 178.261 176.600 -0.433 0.000 1.050 197 K CA 1.314 57.463 56.287 -0.230 0.000 0.935 197 K CB -0.647 31.653 32.500 -0.334 0.000 0.715 197 K HN 0.081 nan 8.250 nan 0.000 0.439 198 V N 1.129 120.545 119.914 -0.830 0.000 2.295 198 V HA -0.227 3.892 4.120 -0.003 0.000 0.246 198 V C 2.394 178.166 176.094 -0.537 0.000 1.049 198 V CA 2.030 63.641 62.300 -1.149 0.000 1.024 198 V CB -0.478 30.745 31.823 -1.001 0.000 0.648 198 V HN 0.312 nan 8.190 nan 0.000 0.447 199 R N 0.019 120.294 120.500 -0.374 0.000 2.080 199 R HA -0.192 4.147 4.340 -0.003 0.000 0.236 199 R C 2.296 178.548 176.300 -0.081 0.000 1.137 199 R CA 1.889 57.863 56.100 -0.210 0.000 0.943 199 R CB -0.402 29.755 30.300 -0.240 0.000 0.846 199 R HN 0.625 nan 8.270 nan 0.000 0.431 200 E N 0.375 120.553 120.200 -0.037 0.000 2.267 200 E HA -0.158 4.191 4.350 -0.003 0.000 0.197 200 E C 1.890 178.517 176.600 0.045 0.000 0.998 200 E CA 1.442 57.865 56.400 0.037 0.000 0.830 200 E CB -0.052 29.686 29.700 0.064 0.000 0.751 200 E HN 0.371 nan 8.360 nan 0.000 0.491 201 S N -0.660 115.057 115.700 0.029 0.000 2.489 201 S HA 0.053 4.521 4.470 -0.003 0.000 0.228 201 S C 1.735 176.392 174.600 0.095 0.000 0.995 201 S CA 0.641 58.911 58.200 0.116 0.000 0.934 201 S CB 0.231 63.616 63.200 0.307 0.000 0.771 201 S HN 0.389 nan 8.310 nan 0.000 0.522 202 G N 0.437 109.274 108.800 0.062 0.000 2.176 202 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.253 202 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.253 202 G C 0.982 175.957 174.900 0.125 0.000 0.979 202 G CA 0.451 45.618 45.100 0.112 0.000 0.641 202 G HN 0.595 nan 8.290 nan 0.000 0.530 203 S N -0.234 115.488 115.700 0.037 0.000 2.442 203 S HA 0.074 4.543 4.470 -0.003 0.000 0.236 203 S C 1.949 176.560 174.600 0.019 0.000 1.007 203 S CA 1.282 59.489 58.200 0.011 0.000 0.965 203 S CB -0.094 63.142 63.200 0.061 0.000 0.773 203 S HN 0.506 nan 8.310 nan 0.000 0.504 204 L N 0.983 122.203 121.223 -0.005 0.000 2.607 204 L HA 0.214 4.552 4.340 -0.003 0.000 0.228 204 L C 0.256 177.103 176.870 -0.039 0.000 1.123 204 L CA -0.166 54.650 54.840 -0.040 0.000 0.890 204 L CB 0.116 42.134 42.059 -0.068 0.000 1.103 204 L HN 0.058 nan 8.230 nan 0.000 0.468 205 S N 1.311 117.032 115.700 0.034 0.000 2.576 205 S HA 0.116 4.585 4.470 -0.003 0.000 0.276 205 S C -1.207 173.377 174.600 -0.026 0.000 1.339 205 S CA -0.929 57.279 58.200 0.013 0.000 1.039 205 S CB 0.876 64.107 63.200 0.051 0.000 0.902 205 S HN 0.081 nan 8.310 nan 0.000 0.516 206 P HA -0.164 nan 4.420 nan 0.000 0.222 206 P C 1.049 178.278 177.300 -0.118 0.000 1.147 206 P CA 0.925 63.972 63.100 -0.088 0.000 0.790 206 P CB 0.106 31.758 31.700 -0.080 0.000 0.780 207 E N -0.903 119.181 120.200 -0.195 0.000 2.418 207 E HA -0.119 4.229 4.350 -0.003 0.000 0.197 207 E C 0.388 176.759 176.600 -0.381 0.000 1.026 207 E CA 0.723 56.942 56.400 -0.302 0.000 0.862 207 E CB -0.548 28.912 29.700 -0.401 0.000 0.799 207 E HN 0.406 nan 8.360 nan 0.000 0.518 208 H N 0.140 119.177 119.070 -0.055 0.000 2.676 208 H HA 0.507 5.061 4.556 -0.003 0.000 0.352 208 H C 0.519 175.802 175.328 -0.075 0.000 1.193 208 H CA -0.237 55.774 56.048 -0.062 0.000 1.243 208 H CB 1.166 30.900 29.762 -0.046 0.000 1.751 208 H HN 0.106 nan 8.280 nan 0.000 0.567 209 G N 0.473 109.311 108.800 0.063 0.000 2.653 209 G HA2 0.209 4.167 3.960 -0.003 0.000 0.265 209 G HA3 0.209 4.167 3.960 -0.003 0.000 0.265 209 G C -2.396 172.489 174.900 -0.024 0.000 1.237 209 G CA -0.940 44.151 45.100 -0.016 0.000 0.946 209 G HN 0.307 nan 8.290 nan 0.000 0.522 210 P HA 0.133 nan 4.420 nan 0.000 0.268 210 P C 0.241 177.518 177.300 -0.038 0.000 1.204 210 P CA -0.402 62.653 63.100 -0.074 0.000 0.768 210 P CB 1.022 32.674 31.700 -0.079 0.000 0.842 211 V N 4.908 124.815 119.914 -0.012 0.000 2.843 211 V HA 0.042 4.161 4.120 -0.003 0.000 0.305 211 V C -0.199 175.930 176.094 0.058 0.000 1.065 211 V CA 0.025 62.351 62.300 0.044 0.000 1.116 211 V CB 0.770 32.656 31.823 0.105 0.000 0.968 211 V HN 0.163 nan 8.190 nan 0.000 0.487 212 V N 7.183 127.117 119.914 0.033 0.000 2.383 212 V HA 0.412 4.531 4.120 -0.003 0.000 0.275 212 V C -0.104 176.035 176.094 0.076 0.000 1.036 212 V CA -0.270 62.037 62.300 0.012 0.000 0.889 212 V CB 1.485 33.238 31.823 -0.116 0.000 0.985 212 V HN 0.693 nan 8.190 nan 0.000 0.459 213 V N 5.840 125.798 119.914 0.074 0.000 2.555 213 V HA 0.670 4.789 4.120 -0.003 0.000 0.302 213 V C -0.358 175.770 176.094 0.056 0.000 1.038 213 V CA -0.520 61.783 62.300 0.005 0.000 0.887 213 V CB 1.672 33.485 31.823 -0.015 0.000 0.991 213 V HN 1.068 nan 8.190 nan 0.000 0.434 214 H N 2.946 121.961 119.070 -0.092 0.000 3.042 214 H HA 0.693 5.247 4.556 -0.003 0.000 0.346 214 H C -0.812 174.436 175.328 -0.133 0.000 1.294 214 H CA -0.305 55.686 56.048 -0.094 0.000 1.141 214 H CB 1.602 31.327 29.762 -0.063 0.000 1.872 214 H HN 0.810 nan 8.280 nan 0.000 0.541 215 C N 0.216 119.454 119.300 -0.104 0.000 4.337 215 C HA 0.546 5.004 4.460 -0.003 0.000 0.261 215 C C 1.979 177.018 174.990 0.081 0.000 4.123 215 C CA 0.304 59.221 59.018 -0.169 0.000 1.751 215 C CB 0.858 28.412 27.740 -0.309 0.000 4.928 215 C HN 0.821 nan 8.230 nan 0.000 0.515 216 S N 0.223 115.940 115.700 0.029 0.000 2.356 216 S HA 0.173 4.642 4.470 -0.003 0.000 0.219 216 S C 1.831 176.580 174.600 0.250 0.000 1.036 216 S CA 1.466 59.766 58.200 0.166 0.000 0.965 216 S CB -0.648 62.670 63.200 0.198 0.000 0.864 216 S HN 1.051 nan 8.310 nan 0.000 0.471 217 A N -0.481 122.405 122.820 0.109 0.000 2.147 217 A HA 0.523 4.842 4.320 -0.003 0.000 0.211 217 A C 1.538 179.133 177.584 0.019 0.000 1.160 217 A CA 0.886 52.985 52.037 0.104 0.000 0.781 217 A CB -0.667 18.204 19.000 -0.216 0.000 0.842 217 A HN 1.325 nan 8.150 nan 0.000 0.475 218 G N -0.148 108.631 108.800 -0.035 0.000 2.160 218 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.244 218 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.244 218 G C 0.624 175.476 174.900 -0.080 0.000 1.022 218 G CA 0.808 45.884 45.100 -0.040 0.000 0.741 218 G HN 1.335 nan 8.290 nan 0.000 0.508 219 I N -4.954 115.536 120.570 -0.134 0.000 4.866 219 I HA 0.448 4.616 4.170 -0.003 0.000 0.325 219 I C 1.841 177.863 176.117 -0.158 0.000 1.240 219 I CA 0.797 62.025 61.300 -0.121 0.000 1.355 219 I CB -0.327 37.612 38.000 -0.102 0.000 1.395 219 I HN 0.072 nan 8.210 nan 0.000 0.479 220 G N 1.882 110.521 108.800 -0.269 0.000 2.654 220 G HA2 -0.006 3.953 3.960 -0.003 0.000 0.215 220 G HA3 -0.006 3.953 3.960 -0.003 0.000 0.215 220 G C 1.587 176.285 174.900 -0.337 0.000 1.310 220 G CA 0.523 45.430 45.100 -0.320 0.000 0.866 220 G HN 0.181 nan 8.290 nan 0.000 0.558 221 R N 0.352 120.516 120.500 -0.561 0.000 2.096 221 R HA -0.009 4.330 4.340 -0.003 0.000 0.235 221 R C 3.012 178.997 176.300 -0.525 0.000 1.127 221 R CA 1.387 56.938 56.100 -0.915 0.000 0.968 221 R CB -0.328 29.036 30.300 -1.559 0.000 0.861 221 R HN 0.295 nan 8.270 nan 0.000 0.440 222 S N -0.066 115.422 115.700 -0.352 0.000 2.382 222 S HA -0.109 4.359 4.470 -0.003 0.000 0.228 222 S C 1.996 176.574 174.600 -0.038 0.000 1.027 222 S CA 1.338 59.440 58.200 -0.162 0.000 0.991 222 S CB -0.353 62.764 63.200 -0.138 0.000 0.823 222 S HN 0.630 nan 8.310 nan 0.000 0.469 223 G N 1.168 109.928 108.800 -0.067 0.000 2.408 223 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.217 223 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.217 223 G C 1.448 176.368 174.900 0.033 0.000 1.150 223 G CA 1.367 46.457 45.100 -0.017 0.000 0.776 223 G HN 0.480 nan 8.290 nan 0.000 0.542 224 T N 0.806 115.397 114.554 0.063 0.000 2.708 224 T HA -0.132 4.217 4.350 -0.003 0.000 0.266 224 T C 1.920 176.776 174.700 0.259 0.000 1.037 224 T CA 1.156 63.348 62.100 0.152 0.000 1.146 224 T CB -0.308 68.716 68.868 0.261 0.000 0.865 224 T HN 0.243 nan 8.240 nan 0.000 0.435 225 F N 1.419 121.517 119.950 0.246 0.000 2.069 225 F HA -0.188 4.337 4.527 -0.002 0.000 0.298 225 F C 2.443 178.311 175.800 0.114 0.000 1.113 225 F CA 1.003 59.240 58.000 0.396 0.000 1.214 225 F CB -0.677 38.479 39.000 0.260 0.000 0.978 225 F HN 0.166 nan 8.300 nan 0.000 0.474 226 C N -0.024 119.268 119.300 -0.012 0.000 2.440 226 C HA -0.083 4.376 4.460 -0.003 0.000 0.278 226 C C 2.630 177.429 174.990 -0.318 0.000 1.295 226 C CA 0.670 59.395 59.018 -0.488 0.000 1.738 226 C CB -1.413 25.889 27.740 -0.731 0.000 1.987 226 C HN 0.644 nan 8.230 nan 0.000 0.492 227 L N 2.167 123.318 121.223 -0.120 0.000 2.017 227 L HA -0.044 4.295 4.340 -0.003 0.000 0.208 227 L C 2.599 179.442 176.870 -0.045 0.000 1.073 227 L CA 2.436 57.248 54.840 -0.047 0.000 0.745 227 L CB -1.018 41.048 42.059 0.011 0.000 0.894 227 L HN 0.258 nan 8.230 nan 0.000 0.432 228 A N -0.766 122.037 122.820 -0.029 0.000 1.883 228 A HA -0.299 4.019 4.320 -0.003 0.000 0.217 228 A C 2.106 179.657 177.584 -0.054 0.000 1.186 228 A CA 2.011 54.044 52.037 -0.007 0.000 0.624 228 A CB -1.134 17.954 19.000 0.146 0.000 0.822 228 A HN 0.601 nan 8.150 nan 0.000 0.444 229 D N -1.241 119.062 120.400 -0.161 0.000 2.097 229 D HA -0.115 4.524 4.640 -0.003 0.000 0.195 229 D C 1.972 178.255 176.300 -0.028 0.000 0.989 229 D CA 2.014 55.904 54.000 -0.183 0.000 0.827 229 D CB -0.198 40.434 40.800 -0.279 0.000 0.966 229 D HN 0.345 nan 8.370 nan 0.000 0.456 230 T N -0.946 113.628 114.554 0.032 0.000 2.708 230 T HA -0.165 4.184 4.350 -0.003 0.000 0.266 230 T C 2.199 176.922 174.700 0.039 0.000 1.037 230 T CA 1.275 63.428 62.100 0.088 0.000 1.146 230 T CB -0.651 68.289 68.868 0.121 0.000 0.865 230 T HN 0.301 nan 8.240 nan 0.000 0.435 231 C N 0.972 120.280 119.300 0.012 0.000 2.413 231 C HA 0.026 4.485 4.460 -0.003 0.000 0.277 231 C C 2.688 177.688 174.990 0.017 0.000 1.265 231 C CA 0.459 59.479 59.018 0.003 0.000 1.752 231 C CB -1.387 26.334 27.740 -0.031 0.000 1.998 231 C HN 0.520 nan 8.230 nan 0.000 0.489 232 L N -0.176 121.062 121.223 0.025 0.000 2.093 232 L HA -0.114 4.225 4.340 -0.003 0.000 0.208 232 L C 2.505 179.414 176.870 0.066 0.000 1.085 232 L CA 0.795 55.676 54.840 0.068 0.000 0.755 232 L CB -0.604 41.515 42.059 0.100 0.000 0.904 232 L HN 0.306 nan 8.230 nan 0.000 0.435 233 L N -0.181 121.065 121.223 0.039 0.000 2.056 233 L HA -0.172 4.166 4.340 -0.003 0.000 0.207 233 L C 2.306 179.195 176.870 0.030 0.000 1.078 233 L CA 1.658 56.517 54.840 0.033 0.000 0.749 233 L CB -0.374 41.695 42.059 0.018 0.000 0.901 233 L HN 0.082 nan 8.230 nan 0.000 0.433 234 L N -1.245 119.996 121.223 0.030 0.000 2.012 234 L HA -0.277 4.061 4.340 -0.003 0.000 0.210 234 L C 2.657 179.542 176.870 0.024 0.000 1.073 234 L CA 2.034 56.889 54.840 0.026 0.000 0.748 234 L CB -0.537 41.539 42.059 0.027 0.000 0.891 234 L HN 0.410 nan 8.230 nan 0.000 0.431 235 M N -0.331 119.287 119.600 0.029 0.000 2.149 235 M HA -0.258 4.220 4.480 -0.003 0.000 0.261 235 M C 1.811 178.127 176.300 0.027 0.000 1.064 235 M CA 2.000 57.317 55.300 0.028 0.000 1.102 235 M CB -0.186 32.437 32.600 0.038 0.000 1.369 235 M HN 0.180 nan 8.290 nan 0.000 0.408 236 D N 0.301 120.722 120.400 0.036 0.000 2.144 236 D HA -0.173 4.465 4.640 -0.003 0.000 0.200 236 D C 1.904 178.211 176.300 0.012 0.000 0.978 236 D CA 1.227 55.243 54.000 0.028 0.000 0.833 236 D CB -0.082 40.748 40.800 0.050 0.000 0.961 236 D HN 0.368 nan 8.370 nan 0.000 0.470 237 K N -0.250 120.158 120.400 0.013 0.000 2.148 237 K HA -0.030 4.289 4.320 -0.003 0.000 0.204 237 K C 1.768 178.370 176.600 0.004 0.000 1.050 237 K CA 0.896 57.187 56.287 0.006 0.000 0.942 237 K CB 0.212 32.716 32.500 0.007 0.000 0.724 237 K HN 0.028 nan 8.250 nan 0.000 0.446 238 R N -0.526 119.978 120.500 0.006 0.000 2.335 238 R HA 0.129 4.467 4.340 -0.003 0.000 0.210 238 R C -0.160 176.141 176.300 0.002 0.000 0.892 238 R CA -0.150 55.953 56.100 0.005 0.000 1.048 238 R CB 0.685 30.991 30.300 0.008 0.000 1.067 238 R HN -0.055 nan 8.270 nan 0.000 0.524 239 K N 1.749 122.150 120.400 0.001 0.000 3.071 239 K HA -0.173 4.145 4.320 -0.003 0.000 0.265 239 K C -0.776 175.825 176.600 0.001 0.000 1.060 239 K CA 0.888 57.173 56.287 -0.004 0.000 0.767 239 K CB -1.376 31.116 32.500 -0.012 0.000 1.241 239 K HN 0.259 nan 8.250 nan 0.000 0.486 240 D N -0.510 119.895 120.400 0.007 0.000 2.378 240 D HA 0.271 4.909 4.640 -0.003 0.000 0.265 240 D C -1.870 174.438 176.300 0.014 0.000 1.229 240 D CA -2.102 51.904 54.000 0.010 0.000 0.914 240 D CB 1.282 42.088 40.800 0.010 0.000 1.140 240 D HN -0.140 nan 8.370 nan 0.000 0.516 241 P HA -0.156 nan 4.420 nan 0.000 0.216 241 P C 1.415 178.726 177.300 0.019 0.000 1.153 241 P CA 1.213 64.324 63.100 0.019 0.000 0.858 241 P CB 0.200 31.913 31.700 0.022 0.000 0.789 242 S N -0.904 114.809 115.700 0.021 0.000 2.507 242 S HA -0.106 4.363 4.470 -0.003 0.000 0.235 242 S C 1.871 176.484 174.600 0.023 0.000 0.988 242 S CA 1.250 59.465 58.200 0.025 0.000 0.944 242 S CB -1.428 61.786 63.200 0.024 0.000 0.762 242 S HN 0.261 nan 8.310 nan 0.000 0.526 243 S N 0.392 116.103 115.700 0.019 0.000 2.528 243 S HA 0.201 4.669 4.470 -0.003 0.000 0.219 243 S C 0.468 175.079 174.600 0.019 0.000 0.985 243 S CA -0.268 57.944 58.200 0.019 0.000 0.914 243 S CB -0.444 62.766 63.200 0.017 0.000 0.776 243 S HN 0.292 nan 8.310 nan 0.000 0.526 244 V N 3.269 123.192 119.914 0.014 0.000 2.408 244 V HA 0.329 4.448 4.120 -0.003 0.000 0.267 244 V C -0.232 175.862 176.094 0.000 0.000 1.047 244 V CA -0.522 61.782 62.300 0.007 0.000 0.937 244 V CB 1.049 32.869 31.823 -0.004 0.000 0.999 244 V HN 0.338 nan 8.190 nan 0.000 0.472 245 D N 4.876 125.281 120.400 0.010 0.000 2.473 245 D HA 0.319 4.957 4.640 -0.003 0.000 0.226 245 D C 1.108 177.410 176.300 0.002 0.000 1.089 245 D CA -0.301 53.710 54.000 0.018 0.000 0.883 245 D CB 1.011 41.835 40.800 0.040 0.000 1.029 245 D HN 0.437 nan 8.370 nan 0.000 0.517 246 I N 2.667 123.196 120.570 -0.069 0.000 2.145 246 I HA -0.350 3.819 4.170 -0.003 0.000 0.244 246 I C 2.283 178.416 176.117 0.027 0.000 1.075 246 I CA 1.132 62.368 61.300 -0.107 0.000 1.332 246 I CB -0.083 37.663 38.000 -0.423 0.000 1.033 246 I HN 0.291 nan 8.210 nan 0.000 0.410 247 K N 0.957 121.420 120.400 0.105 0.000 2.057 247 K HA -0.186 4.133 4.320 -0.003 0.000 0.207 247 K C 2.138 178.805 176.600 0.113 0.000 1.049 247 K CA 1.386 57.769 56.287 0.159 0.000 0.931 247 K CB -0.192 32.418 32.500 0.184 0.000 0.714 247 K HN 0.341 nan 8.250 nan 0.000 0.440 248 K N 0.650 121.102 120.400 0.088 0.000 2.097 248 K HA -0.079 4.239 4.320 -0.003 0.000 0.205 248 K C 2.100 178.753 176.600 0.089 0.000 1.050 248 K CA 0.985 57.321 56.287 0.080 0.000 0.938 248 K CB -0.048 32.491 32.500 0.065 0.000 0.718 248 K HN -0.057 nan 8.250 nan 0.000 0.442 249 V N 1.657 121.618 119.914 0.079 0.000 2.358 249 V HA -0.224 3.895 4.120 -0.003 0.000 0.246 249 V C 2.153 178.314 176.094 0.112 0.000 1.047 249 V CA 1.296 63.649 62.300 0.088 0.000 1.035 249 V CB -0.364 31.494 31.823 0.058 0.000 0.658 249 V HN 0.254 nan 8.190 nan 0.000 0.452 250 L N -0.252 121.036 121.223 0.109 0.000 2.046 250 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 250 L C 2.169 179.124 176.870 0.142 0.000 1.077 250 L CA 1.841 56.758 54.840 0.128 0.000 0.747 250 L CB -0.641 41.506 42.059 0.146 0.000 0.896 250 L HN 0.200 nan 8.230 nan 0.000 0.432 251 L N -0.593 120.706 121.223 0.127 0.000 2.083 251 L HA -0.195 4.144 4.340 -0.003 0.000 0.209 251 L C 2.560 179.515 176.870 0.141 0.000 1.083 251 L CA 1.367 56.278 54.840 0.117 0.000 0.752 251 L CB -0.489 41.624 42.059 0.089 0.000 0.899 251 L HN 0.354 nan 8.230 nan 0.000 0.433 252 E N 0.528 120.824 120.200 0.159 0.000 2.077 252 E HA -0.224 4.125 4.350 -0.003 0.000 0.193 252 E C 2.217 179.021 176.600 0.339 0.000 0.989 252 E CA 1.548 58.076 56.400 0.213 0.000 0.800 252 E CB -0.130 29.696 29.700 0.210 0.000 0.746 252 E HN 0.332 nan 8.360 nan 0.000 0.452 253 M N -0.272 119.516 119.600 0.313 0.000 2.159 253 M HA -0.077 4.402 4.480 -0.003 0.000 0.263 253 M C 2.162 178.703 176.300 0.402 0.000 1.063 253 M CA 1.334 56.867 55.300 0.388 0.000 1.110 253 M CB -0.216 32.514 32.600 0.217 0.000 1.374 253 M HN -0.002 nan 8.290 nan 0.000 0.411 254 R N 0.505 121.173 120.500 0.281 0.000 2.357 254 R HA -0.062 4.276 4.340 -0.003 0.000 0.202 254 R C 1.622 178.144 176.300 0.370 0.000 1.047 254 R CA 0.664 56.934 56.100 0.282 0.000 1.034 254 R CB -0.136 30.282 30.300 0.197 0.000 0.875 254 R HN 0.440 nan 8.270 nan 0.000 0.473 255 K N -0.644 119.907 120.400 0.252 0.000 2.366 255 K HA -0.023 4.295 4.320 -0.003 0.000 0.198 255 K C 0.883 177.561 176.600 0.129 0.000 1.044 255 K CA 0.884 57.255 56.287 0.140 0.000 0.973 255 K CB 0.230 32.587 32.500 -0.239 0.000 0.767 255 K HN 0.117 nan 8.250 nan 0.000 0.475 256 F N 0.083 120.324 119.950 0.486 0.000 2.678 256 F HA 0.229 4.755 4.527 -0.003 0.000 0.291 256 F C 0.710 176.665 175.800 0.258 0.000 1.123 256 F CA -0.232 57.983 58.000 0.359 0.000 1.395 256 F CB 0.598 39.718 39.000 0.199 0.000 1.121 256 F HN -0.226 nan 8.300 nan 0.000 0.592 257 R N 0.985 121.686 120.500 0.334 0.000 2.536 257 R HA 0.390 4.729 4.340 -0.003 0.000 0.269 257 R C -0.813 175.434 176.300 -0.087 0.000 1.113 257 R CA -0.691 55.344 56.100 -0.108 0.000 0.948 257 R CB 1.427 31.709 30.300 -0.029 0.000 1.237 257 R HN 0.106 nan 8.270 nan 0.000 0.441 258 M N 1.876 121.236 119.600 -0.399 0.000 2.232 258 M HA 0.373 4.851 4.480 -0.003 0.000 0.321 258 M C 1.010 177.296 176.300 -0.023 0.000 1.101 258 M CA 1.154 56.399 55.300 -0.091 0.000 1.181 258 M CB 0.608 33.126 32.600 -0.137 0.000 1.432 258 M HN 0.794 nan 8.290 nan 0.000 0.457 259 G N 1.704 110.529 108.800 0.042 0.000 2.212 259 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.267 259 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.267 259 G C 0.022 174.953 174.900 0.052 0.000 1.002 259 G CA 0.321 45.448 45.100 0.045 0.000 0.729 259 G HN 0.776 nan 8.290 nan 0.000 0.517 260 L N 0.626 121.886 121.223 0.060 0.000 2.584 260 L HA 0.204 4.542 4.340 -0.003 0.000 0.272 260 L C 0.949 177.881 176.870 0.103 0.000 1.195 260 L CA 0.028 54.901 54.840 0.056 0.000 0.920 260 L CB 0.011 42.115 42.059 0.076 0.000 1.173 260 L HN 0.290 nan 8.230 nan 0.000 0.489 261 I N 3.166 123.772 120.570 0.060 0.000 7.253 261 I HA -0.224 3.944 4.170 -0.003 0.000 0.126 261 I C 0.841 177.048 176.117 0.151 0.000 1.837 261 I CA 0.394 61.749 61.300 0.092 0.000 2.037 261 I CB -0.791 37.328 38.000 0.198 0.000 3.621 261 I HN 0.874 nan 8.210 nan 0.000 0.169 262 Q N 2.183 121.978 119.800 -0.007 0.000 2.424 262 Q HA 0.073 4.411 4.340 -0.003 0.000 0.204 262 Q C 0.916 176.926 176.000 0.016 0.000 0.933 262 Q CA 1.344 57.171 55.803 0.040 0.000 0.929 262 Q CB 0.686 29.294 28.738 -0.215 0.000 1.037 262 Q HN 0.861 nan 8.270 nan 0.000 0.511 263 T N -5.441 108.939 114.554 -0.290 0.000 2.896 263 T HA 0.601 4.950 4.350 -0.003 0.000 0.297 263 T C 0.561 174.723 174.700 -0.896 0.000 1.108 263 T CA -0.341 61.463 62.100 -0.493 0.000 1.004 263 T CB 1.628 70.416 68.868 -0.135 0.000 1.159 263 T HN -0.075 nan 8.240 nan 0.000 0.499 264 A N 0.552 122.902 122.820 -0.784 0.000 1.972 264 A HA 0.006 4.324 4.320 -0.003 0.000 0.219 264 A C 1.851 179.267 177.584 -0.279 0.000 1.169 264 A CA 2.023 53.799 52.037 -0.435 0.000 0.635 264 A CB -1.151 17.822 19.000 -0.045 0.000 0.810 264 A HN 0.954 nan 8.150 nan 0.000 0.446 265 D N -0.808 119.445 120.400 -0.245 0.000 2.183 265 D HA -0.108 4.531 4.640 -0.003 0.000 0.203 265 D C 2.125 178.324 176.300 -0.169 0.000 0.969 265 D CA 1.144 55.008 54.000 -0.226 0.000 0.842 265 D CB -0.105 40.611 40.800 -0.140 0.000 0.957 265 D HN 0.576 nan 8.370 nan 0.000 0.484 266 Q N -0.620 119.098 119.800 -0.136 0.000 2.172 266 Q HA -0.082 4.256 4.340 -0.003 0.000 0.200 266 Q C 1.996 178.000 176.000 0.007 0.000 0.964 266 Q CA 0.526 56.311 55.803 -0.029 0.000 0.855 266 Q CB 0.012 28.728 28.738 -0.036 0.000 0.918 266 Q HN 0.293 nan 8.270 nan 0.000 0.444 267 L N 0.982 122.172 121.223 -0.055 0.000 2.027 267 L HA -0.167 4.172 4.340 -0.003 0.000 0.206 267 L C 2.379 179.239 176.870 -0.017 0.000 1.074 267 L CA 1.783 56.675 54.840 0.087 0.000 0.745 267 L CB -0.413 41.777 42.059 0.219 0.000 0.898 267 L HN 0.024 nan 8.230 nan 0.000 0.433 268 R N -1.455 118.754 120.500 -0.486 0.000 2.091 268 R HA -0.255 4.083 4.340 -0.003 0.000 0.238 268 R C 2.368 178.519 176.300 -0.250 0.000 1.136 268 R CA 2.039 57.543 56.100 -0.993 0.000 0.959 268 R CB -0.648 28.768 30.300 -1.474 0.000 0.856 268 R HN 0.422 nan 8.270 nan 0.000 0.437 269 F N 1.176 120.968 119.950 -0.262 0.000 2.171 269 F HA -0.170 4.355 4.527 -0.002 0.000 0.300 269 F C 2.230 177.926 175.800 -0.173 0.000 1.090 269 F CA 1.818 59.691 58.000 -0.213 0.000 1.293 269 F CB -0.293 38.544 39.000 -0.271 0.000 1.013 269 F HN -0.010 nan 8.300 nan 0.000 0.486 270 S N -0.530 115.142 115.700 -0.046 0.000 2.370 270 S HA -0.245 4.223 4.470 -0.003 0.000 0.226 270 S C 1.789 176.333 174.600 -0.092 0.000 1.033 270 S CA 1.594 59.743 58.200 -0.086 0.000 1.011 270 S CB -0.742 62.498 63.200 0.066 0.000 0.852 270 S HN 0.470 nan 8.310 nan 0.000 0.457 271 Y N 1.717 121.971 120.300 -0.078 0.000 2.145 271 Y HA -0.070 4.478 4.550 -0.004 0.000 0.286 271 Y C 2.163 177.943 175.900 -0.200 0.000 1.145 271 Y CA 0.882 58.996 58.100 0.024 0.000 1.148 271 Y CB -0.590 38.111 38.460 0.401 0.000 0.981 271 Y HN 0.165 nan 8.280 nan 0.000 0.507 272 L N -1.126 119.977 121.223 -0.200 0.000 2.042 272 L HA -0.283 4.055 4.340 -0.003 0.000 0.210 272 L C 2.663 179.252 176.870 -0.468 0.000 1.076 272 L CA 1.234 55.806 54.840 -0.448 0.000 0.749 272 L CB -0.930 40.812 42.059 -0.529 0.000 0.893 272 L HN 0.230 nan 8.230 nan 0.000 0.432 273 A N -0.378 122.061 122.820 -0.636 0.000 1.877 273 A HA -0.146 4.173 4.320 -0.003 0.000 0.216 273 A C 2.305 179.765 177.584 -0.205 0.000 1.186 273 A CA 1.847 53.598 52.037 -0.477 0.000 0.620 273 A CB -0.803 17.863 19.000 -0.556 0.000 0.822 273 A HN 0.205 nan 8.150 nan 0.000 0.443 274 V N 0.157 119.970 119.914 -0.168 0.000 2.358 274 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 274 V C 2.411 178.478 176.094 -0.045 0.000 1.047 274 V CA 1.877 64.132 62.300 -0.076 0.000 1.035 274 V CB -0.709 31.051 31.823 -0.105 0.000 0.658 274 V HN 0.556 nan 8.190 nan 0.000 0.452 275 I N 0.219 120.735 120.570 -0.090 0.000 2.179 275 I HA -0.250 3.919 4.170 -0.003 0.000 0.242 275 I C 2.654 178.762 176.117 -0.015 0.000 1.088 275 I CA 1.937 63.199 61.300 -0.064 0.000 1.357 275 I CB -0.300 37.615 38.000 -0.141 0.000 1.051 275 I HN 0.356 nan 8.210 nan 0.000 0.409 276 E N 1.394 121.569 120.200 -0.040 0.000 2.072 276 E HA -0.140 4.209 4.350 -0.003 0.000 0.191 276 E C 2.148 178.897 176.600 0.250 0.000 0.985 276 E CA 1.594 58.036 56.400 0.070 0.000 0.801 276 E CB -0.560 29.127 29.700 -0.022 0.000 0.750 276 E HN 0.371 nan 8.360 nan 0.000 0.452 277 G N 0.183 109.079 108.800 0.159 0.000 2.448 277 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.219 277 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.219 277 G C 1.662 176.789 174.900 0.380 0.000 1.127 277 G CA 0.892 46.200 45.100 0.347 0.000 0.766 277 G HN 0.441 nan 8.290 nan 0.000 0.552 278 A N 0.911 123.859 122.820 0.213 0.000 1.978 278 A HA -0.044 4.274 4.320 -0.003 0.000 0.220 278 A C 2.284 179.958 177.584 0.149 0.000 1.170 278 A CA 1.930 54.059 52.037 0.153 0.000 0.636 278 A CB -0.320 18.728 19.000 0.081 0.000 0.810 278 A HN 0.419 nan 8.150 nan 0.000 0.448 279 K N -1.611 118.898 120.400 0.182 0.000 2.057 279 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 279 K C 1.768 178.426 176.600 0.096 0.000 1.049 279 K CA 1.611 57.968 56.287 0.118 0.000 0.931 279 K CB -0.332 32.240 32.500 0.120 0.000 0.714 279 K HN 0.512 nan 8.250 nan 0.000 0.440 280 F N 1.923 121.869 119.950 -0.007 0.000 2.113 280 F HA -0.151 4.375 4.527 -0.003 0.000 0.297 280 F C 1.873 177.650 175.800 -0.037 0.000 1.103 280 F CA 1.041 58.963 58.000 -0.131 0.000 1.248 280 F CB -0.107 38.754 39.000 -0.232 0.000 0.999 280 F HN -0.142 nan 8.300 nan 0.000 0.475 281 I N 0.371 120.963 120.570 0.037 0.000 2.208 281 I HA -0.283 3.885 4.170 -0.003 0.000 0.245 281 I C 1.915 177.965 176.117 -0.112 0.000 1.097 281 I CA 1.269 62.540 61.300 -0.048 0.000 1.363 281 I CB -1.288 36.774 38.000 0.104 0.000 1.051 281 I HN 0.226 nan 8.210 nan 0.000 0.413 282 M N 0.008 119.571 119.600 -0.062 0.000 2.639 282 M HA 0.183 4.662 4.480 -0.003 0.000 0.220 282 M C 1.426 177.668 176.300 -0.098 0.000 1.155 282 M CA 0.500 55.763 55.300 -0.062 0.000 1.003 282 M CB -0.962 31.626 32.600 -0.020 0.000 1.725 282 M HN 0.469 nan 8.290 nan 0.000 0.489 283 G N 0.184 108.880 108.800 -0.174 0.000 2.211 283 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.201 283 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.201 283 G C 0.025 174.829 174.900 -0.161 0.000 0.997 283 G CA -0.110 44.887 45.100 -0.172 0.000 0.652 283 G HN 0.427 nan 8.290 nan 0.000 0.500 284 D N 1.356 121.669 120.400 -0.144 0.000 2.564 284 D HA 0.599 5.237 4.640 -0.003 0.000 0.226 284 D C 1.620 177.871 176.300 -0.082 0.000 1.149 284 D CA 0.309 54.248 54.000 -0.102 0.000 0.994 284 D CB 0.296 41.053 40.800 -0.073 0.000 1.029 284 D HN 0.060 nan 8.370 nan 0.000 0.517 285 S N 0.484 116.128 115.700 -0.093 0.000 2.400 285 S HA -0.196 4.272 4.470 -0.003 0.000 0.232 285 S C 2.086 176.695 174.600 0.015 0.000 1.025 285 S CA 1.253 59.483 58.200 0.052 0.000 0.993 285 S CB -0.083 63.116 63.200 -0.002 0.000 0.808 285 S HN 0.652 nan 8.310 nan 0.000 0.478 286 S N 1.245 116.897 115.700 -0.080 0.000 2.419 286 S HA -0.056 4.413 4.470 -0.003 0.000 0.235 286 S C 1.793 176.235 174.600 -0.264 0.000 1.019 286 S CA 0.989 59.108 58.200 -0.135 0.000 0.982 286 S CB -0.721 62.416 63.200 -0.105 0.000 0.789 286 S HN 0.295 nan 8.310 nan 0.000 0.490 287 V N 1.772 121.472 119.914 -0.356 0.000 2.568 287 V HA -0.218 3.901 4.120 -0.003 0.000 0.253 287 V C 2.740 178.088 176.094 -1.242 0.000 1.072 287 V CA 2.459 64.347 62.300 -0.688 0.000 1.084 287 V CB -0.810 30.613 31.823 -0.666 0.000 0.676 287 V HN 0.773 nan 8.190 nan 0.000 0.469 288 Q N -0.646 118.513 119.800 -1.070 0.000 2.084 288 Q HA -0.231 4.108 4.340 -0.003 0.000 0.202 288 Q C 1.871 177.595 176.000 -0.461 0.000 0.978 288 Q CA 2.233 57.422 55.803 -1.024 0.000 0.844 288 Q CB -0.173 28.012 28.738 -0.923 0.000 0.898 288 Q HN 0.693 nan 8.270 nan 0.000 0.426 289 D N 0.123 120.328 120.400 -0.324 0.000 2.178 289 D HA -0.155 4.483 4.640 -0.003 0.000 0.202 289 D C 1.912 178.132 176.300 -0.133 0.000 0.974 289 D CA 1.040 54.944 54.000 -0.160 0.000 0.841 289 D CB -0.046 40.684 40.800 -0.116 0.000 0.953 289 D HN 0.465 nan 8.370 nan 0.000 0.478 290 Q N -0.251 119.416 119.800 -0.222 0.000 2.050 290 Q HA -0.147 4.191 4.340 -0.003 0.000 0.202 290 Q C 2.258 178.258 176.000 -0.000 0.000 0.980 290 Q CA 0.966 56.686 55.803 -0.138 0.000 0.840 290 Q CB -0.074 28.546 28.738 -0.196 0.000 0.898 290 Q HN 0.392 nan 8.270 nan 0.000 0.424 291 W N 1.425 122.676 121.300 -0.082 0.000 2.355 291 W HA -0.128 4.530 4.660 -0.003 0.000 0.309 291 W C 2.126 178.620 176.519 -0.041 0.000 1.206 291 W CA 0.760 58.067 57.345 -0.064 0.000 1.284 291 W CB -0.911 28.506 29.460 -0.072 0.000 1.145 291 W HN 0.199 nan 8.180 nan 0.000 0.502 292 K N 0.488 121.007 120.400 0.198 0.000 2.032 292 K HA -0.213 4.105 4.320 -0.003 0.000 0.209 292 K C 1.855 178.495 176.600 0.067 0.000 1.048 292 K CA 1.809 58.183 56.287 0.146 0.000 0.927 292 K CB -0.095 32.461 32.500 0.094 0.000 0.712 292 K HN -0.099 nan 8.250 nan 0.000 0.441 293 E N 0.849 121.053 120.200 0.008 0.000 2.031 293 E HA -0.175 4.174 4.350 -0.003 0.000 0.193 293 E C 2.141 178.571 176.600 -0.283 0.000 0.994 293 E CA 1.073 57.435 56.400 -0.064 0.000 0.800 293 E CB -0.264 29.416 29.700 -0.033 0.000 0.752 293 E HN 0.380 nan 8.360 nan 0.000 0.447 294 L N 1.558 122.661 121.223 -0.200 0.000 2.265 294 L HA -0.138 4.200 4.340 -0.003 0.000 0.215 294 L C 2.487 179.126 176.870 -0.386 0.000 1.117 294 L CA 1.232 55.895 54.840 -0.296 0.000 0.782 294 L CB -0.444 41.590 42.059 -0.042 0.000 0.914 294 L HN 0.120 nan 8.230 nan 0.000 0.441 295 S N -2.479 113.100 115.700 -0.201 0.000 2.496 295 S HA -0.116 4.353 4.470 -0.003 0.000 0.224 295 S C 0.776 175.391 174.600 0.026 0.000 0.996 295 S CA -0.202 57.950 58.200 -0.080 0.000 0.927 295 S CB -0.241 63.058 63.200 0.165 0.000 0.774 295 S HN 0.483 nan 8.310 nan 0.000 0.524 296 H N 2.027 121.169 119.070 0.121 0.000 2.592 296 H HA -0.130 4.425 4.556 -0.003 0.000 0.323 296 H C 0.872 176.293 175.328 0.155 0.000 1.117 296 H CA 1.262 57.373 56.048 0.104 0.000 1.120 296 H CB -2.134 27.663 29.762 0.058 0.000 1.561 296 H HN 0.944 nan 8.280 nan 0.000 0.409 297 E N -0.419 119.945 120.200 0.273 0.000 2.418 297 E HA -0.044 4.304 4.350 -0.003 0.000 0.197 297 E C -0.019 176.609 176.600 0.047 0.000 1.026 297 E CA 0.207 56.730 56.400 0.205 0.000 0.862 297 E CB 0.352 30.161 29.700 0.182 0.000 0.799 297 E HN 0.319 nan 8.360 nan 0.000 0.518 298 D N 1.700 122.146 120.400 0.077 0.000 2.389 298 D HA 0.316 4.954 4.640 -0.003 0.000 0.247 298 D C 0.536 176.848 176.300 0.019 0.000 1.128 298 D CA 0.335 54.353 54.000 0.030 0.000 0.884 298 D CB 1.273 42.101 40.800 0.047 0.000 1.194 298 D HN 0.120 nan 8.370 nan 0.000 0.441 299 L N 0.000 121.216 121.223 -0.011 0.000 2.949 299 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 299 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 299 L CB 0.000 42.059 42.059 0.001 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502