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 3dsw_1_B DATA FIRST_RESID 5 DATA SEQUENCE QKDVTIKSDA PDTLLLEKHA DYIASYGSKX DDYEYCMSEY LRMSGVYWGL DATA SEQUENCE TVMDLMGQLH RMNKEEILVF IKSCQHECGG VSASIGHDPH LLYTLSAVQI DATA SEQUENCE LTLYDSIHVI NVDKVVAYVQ SLQKEDGSFA GDIWGEIDTR FSFCAVATLA DATA SEQUENCE LLGKLDAINV EKAIEFVLSC MNFDGGFGCR PGSESHAGQI YCCTGFLAIT DATA SEQUENCE SQLHQVNSDL LGWWLCERQL PSGGLNGRPE KLPDVCYSWW VLASLKIIGR DATA SEQUENCE LHWIDREKLR SFILACQDEE TGGFADRPGD MVDPFHTLFG IAGLSLLGEE DATA SEQUENCE QIKPVSPVFC MPEEVLQRVN VQPELV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.980 176.000 -0.034 0.000 1.003 5 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 5 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 6 K N 1.718 122.096 120.400 -0.037 0.000 2.419 6 K HA 0.184 4.479 4.320 -0.042 0.000 0.282 6 K C -1.047 175.535 176.600 -0.030 0.000 1.056 6 K CA 0.746 57.018 56.287 -0.026 0.000 1.035 6 K CB 0.248 32.733 32.500 -0.026 0.000 0.921 6 K HN 0.167 nan 8.250 nan 0.000 0.472 7 D N 1.166 121.560 120.400 -0.010 0.000 2.622 7 D HA 0.219 4.834 4.640 -0.042 0.000 0.255 7 D C -1.271 175.050 176.300 0.035 0.000 1.246 7 D CA -0.592 53.407 54.000 -0.001 0.000 0.795 7 D CB 1.550 42.341 40.800 -0.015 0.000 1.369 7 D HN 0.134 nan 8.370 nan 0.000 0.425 8 V N -1.017 118.942 119.914 0.076 0.000 2.863 8 V HA 0.818 4.913 4.120 -0.042 0.000 0.307 8 V C 0.055 176.202 176.094 0.088 0.000 1.061 8 V CA -0.243 62.117 62.300 0.101 0.000 1.024 8 V CB 1.499 33.426 31.823 0.174 0.000 1.049 8 V HN 0.510 nan 8.190 nan 0.000 0.471 9 T N 4.157 118.750 114.554 0.066 0.000 2.792 9 T HA 0.598 4.922 4.350 -0.042 0.000 0.280 9 T C -0.121 174.609 174.700 0.050 0.000 0.990 9 T CA -0.163 61.970 62.100 0.055 0.000 0.960 9 T CB 0.734 69.621 68.868 0.032 0.000 0.939 9 T HN 0.611 nan 8.240 nan 0.000 0.439 10 I N 4.594 125.198 120.570 0.057 0.000 2.496 10 I HA 0.206 4.351 4.170 -0.042 0.000 0.285 10 I C 1.013 177.137 176.117 0.012 0.000 1.080 10 I CA -0.558 60.760 61.300 0.030 0.000 1.404 10 I CB 0.610 38.633 38.000 0.039 0.000 1.403 10 I HN 0.514 nan 8.210 nan 0.000 0.539 11 K N 3.870 124.267 120.400 -0.005 0.000 2.168 11 K HA 0.295 4.590 4.320 -0.042 0.000 0.258 11 K C 0.418 177.012 176.600 -0.010 0.000 1.010 11 K CA -0.656 55.626 56.287 -0.007 0.000 0.929 11 K CB 0.633 33.125 32.500 -0.013 0.000 0.998 11 K HN 0.424 nan 8.250 nan 0.000 0.479 12 S N 0.721 116.416 115.700 -0.007 0.000 2.562 12 S HA -0.074 4.371 4.470 -0.042 0.000 0.221 12 S C 0.317 174.910 174.600 -0.012 0.000 0.975 12 S CA 0.825 59.021 58.200 -0.006 0.000 0.918 12 S CB -0.289 62.910 63.200 -0.003 0.000 0.772 12 S HN 0.805 nan 8.310 nan 0.000 0.531 13 D N 1.207 121.596 120.400 -0.018 0.000 2.368 13 D HA 0.341 4.956 4.640 -0.042 0.000 0.218 13 D C 0.381 176.660 176.300 -0.035 0.000 1.112 13 D CA -0.277 53.709 54.000 -0.024 0.000 0.834 13 D CB -0.179 40.607 40.800 -0.024 0.000 0.953 13 D HN 0.196 nan 8.370 nan 0.000 0.505 14 A N 1.357 124.155 122.820 -0.037 0.000 2.462 14 A HA 0.412 4.707 4.320 -0.042 0.000 0.243 14 A C -2.048 175.504 177.584 -0.054 0.000 1.076 14 A CA -1.041 50.963 52.037 -0.054 0.000 0.773 14 A CB -0.174 18.791 19.000 -0.058 0.000 1.010 14 A HN 0.091 nan 8.150 nan 0.000 0.493 15 P HA 0.056 nan 4.420 nan 0.000 0.261 15 P C -0.489 176.785 177.300 -0.043 0.000 1.173 15 P CA 0.491 63.551 63.100 -0.066 0.000 0.760 15 P CB 0.465 32.105 31.700 -0.100 0.000 0.783 16 D N -0.420 119.965 120.400 -0.025 0.000 2.535 16 D HA 0.101 4.716 4.640 -0.042 0.000 0.229 16 D C -0.149 176.155 176.300 0.007 0.000 1.238 16 D CA -0.137 53.861 54.000 -0.004 0.000 0.824 16 D CB -0.059 40.741 40.800 0.000 0.000 1.045 16 D HN 0.246 nan 8.370 nan 0.000 0.500 17 T N -0.018 114.537 114.554 0.000 0.000 2.906 17 T HA 0.495 4.820 4.350 -0.042 0.000 0.295 17 T C -1.464 173.250 174.700 0.024 0.000 1.061 17 T CA -0.845 61.261 62.100 0.011 0.000 1.000 17 T CB 1.364 70.231 68.868 -0.003 0.000 1.103 17 T HN 0.020 nan 8.240 nan 0.000 0.486 18 L N 4.913 126.166 121.223 0.051 0.000 2.313 18 L HA 0.514 4.829 4.340 -0.042 0.000 0.282 18 L C -0.470 176.439 176.870 0.065 0.000 1.092 18 L CA -0.019 54.880 54.840 0.099 0.000 0.831 18 L CB 0.232 42.364 42.059 0.121 0.000 1.159 18 L HN 0.648 nan 8.230 nan 0.000 0.442 19 L N 6.540 127.793 121.223 0.050 0.000 2.783 19 L HA 0.126 4.441 4.340 -0.042 0.000 0.235 19 L C 1.045 177.803 176.870 -0.187 0.000 1.260 19 L CA -0.467 54.288 54.840 -0.142 0.000 1.184 19 L CB 0.274 42.134 42.059 -0.331 0.000 1.472 19 L HN 0.651 nan 8.230 nan 0.000 0.426 20 L N 0.684 121.926 121.223 0.031 0.000 2.012 20 L HA -0.200 4.115 4.340 -0.042 0.000 0.210 20 L C 2.308 179.195 176.870 0.029 0.000 1.073 20 L CA 1.910 56.821 54.840 0.118 0.000 0.748 20 L CB -0.160 41.958 42.059 0.098 0.000 0.891 20 L HN 0.400 nan 8.230 nan 0.000 0.431 21 E N -0.686 119.500 120.200 -0.023 0.000 2.110 21 E HA -0.195 4.130 4.350 -0.042 0.000 0.193 21 E C 2.175 178.744 176.600 -0.052 0.000 0.988 21 E CA 1.122 57.508 56.400 -0.022 0.000 0.804 21 E CB -0.089 29.598 29.700 -0.021 0.000 0.745 21 E HN 0.357 nan 8.360 nan 0.000 0.458 22 K N -0.239 120.072 120.400 -0.149 0.000 2.097 22 K HA -0.146 4.149 4.320 -0.042 0.000 0.206 22 K C 1.971 178.499 176.600 -0.121 0.000 1.049 22 K CA 1.190 57.367 56.287 -0.184 0.000 0.933 22 K CB -0.217 32.087 32.500 -0.326 0.000 0.717 22 K HN 0.337 nan 8.250 nan 0.000 0.442 23 H N 0.303 119.405 119.070 0.053 0.000 2.363 23 H HA 0.026 4.557 4.556 -0.042 0.000 0.301 23 H C 2.156 177.561 175.328 0.127 0.000 1.074 23 H CA 1.266 57.384 56.048 0.118 0.000 1.354 23 H CB -0.285 29.558 29.762 0.136 0.000 1.397 23 H HN 0.222 nan 8.280 nan 0.000 0.516 24 A N 1.267 124.182 122.820 0.160 0.000 1.933 24 A HA -0.173 4.122 4.320 -0.042 0.000 0.218 24 A C 2.064 179.681 177.584 0.056 0.000 1.175 24 A CA 1.868 53.951 52.037 0.076 0.000 0.628 24 A CB -0.279 18.740 19.000 0.031 0.000 0.814 24 A HN 0.244 nan 8.150 nan 0.000 0.444 25 D N -1.801 118.636 120.400 0.063 0.000 2.117 25 D HA -0.139 4.476 4.640 -0.042 0.000 0.198 25 D C 1.679 178.036 176.300 0.095 0.000 0.982 25 D CA 1.513 55.545 54.000 0.053 0.000 0.828 25 D CB -0.408 40.415 40.800 0.038 0.000 0.967 25 D HN 0.601 nan 8.370 nan 0.000 0.464 26 Y N 1.359 121.681 120.300 0.036 0.000 2.145 26 Y HA -0.183 4.342 4.550 -0.042 0.000 0.286 26 Y C 2.040 178.000 175.900 0.100 0.000 1.145 26 Y CA 1.260 59.403 58.100 0.073 0.000 1.148 26 Y CB -0.279 38.238 38.460 0.094 0.000 0.981 26 Y HN -0.131 nan 8.280 nan 0.000 0.507 27 I N 0.693 121.207 120.570 -0.094 0.000 2.202 27 I HA -0.241 3.904 4.170 -0.042 0.000 0.242 27 I C 2.701 178.752 176.117 -0.109 0.000 1.091 27 I CA 1.494 62.680 61.300 -0.191 0.000 1.368 27 I CB -2.007 35.954 38.000 -0.065 0.000 1.058 27 I HN 0.376 nan 8.210 nan 0.000 0.410 28 A N 0.228 123.012 122.820 -0.059 0.000 1.940 28 A HA -0.166 4.129 4.320 -0.042 0.000 0.219 28 A C 2.466 180.016 177.584 -0.058 0.000 1.176 28 A CA 2.085 54.091 52.037 -0.052 0.000 0.631 28 A CB -0.654 18.321 19.000 -0.043 0.000 0.814 28 A HN 0.441 nan 8.150 nan 0.000 0.446 29 S N -2.154 113.508 115.700 -0.064 0.000 2.527 29 S HA 0.109 4.554 4.470 -0.042 0.000 0.222 29 S C 0.442 174.967 174.600 -0.124 0.000 0.985 29 S CA -0.348 57.805 58.200 -0.078 0.000 0.921 29 S CB -0.310 62.865 63.200 -0.043 0.000 0.772 29 S HN 0.581 nan 8.310 nan 0.000 0.529 30 Y N 2.304 122.435 120.300 -0.282 0.000 2.511 30 Y HA 0.372 4.897 4.550 -0.041 0.000 0.332 30 Y C 1.237 176.965 175.900 -0.286 0.000 1.177 30 Y CA 0.612 58.523 58.100 -0.315 0.000 1.422 30 Y CB 0.128 38.344 38.460 -0.406 0.000 1.271 30 Y HN 0.257 nan 8.280 nan 0.000 0.550 31 G N 2.924 111.048 108.800 -1.127 0.000 2.153 31 G HA2 -0.353 3.582 3.960 -0.042 0.000 0.252 31 G HA3 -0.353 3.582 3.960 -0.042 0.000 0.252 31 G C 0.795 175.200 174.900 -0.825 0.000 0.994 31 G CA 0.948 45.245 45.100 -1.339 0.000 0.698 31 G HN 1.165 nan 8.290 nan 0.000 0.521 32 S N -1.378 114.014 115.700 -0.513 0.000 2.620 32 S HA 0.584 5.029 4.470 -0.042 0.000 0.234 32 S C 1.681 176.122 174.600 -0.265 0.000 1.064 32 S CA 1.528 59.538 58.200 -0.317 0.000 0.920 32 S CB -0.127 62.952 63.200 -0.202 0.000 0.826 32 S HN 1.783 nan 8.310 nan 0.000 0.557 36 D N -0.740 119.673 120.400 0.021 0.000 2.548 36 D HA 0.319 4.934 4.640 -0.042 0.000 0.231 36 D C 0.728 177.124 176.300 0.160 0.000 1.142 36 D CA 0.800 54.841 54.000 0.067 0.000 0.866 36 D CB -0.014 40.772 40.800 -0.024 0.000 1.190 36 D HN 0.544 nan 8.370 nan 0.000 0.469 37 Y N 0.946 121.290 120.300 0.074 0.000 2.070 37 Y HA 0.055 4.579 4.550 -0.042 0.000 0.279 37 Y C 3.089 179.059 175.900 0.117 0.000 1.134 37 Y CA 3.509 61.661 58.100 0.087 0.000 1.113 37 Y CB -0.608 37.897 38.460 0.075 0.000 0.981 37 Y HN 0.610 nan 8.280 nan 0.000 0.487 38 E N -0.433 119.858 120.200 0.152 0.000 2.160 38 E HA -0.294 4.030 4.350 -0.042 0.000 0.195 38 E C 1.998 178.654 176.600 0.092 0.000 0.991 38 E CA 1.442 57.902 56.400 0.101 0.000 0.810 38 E CB -1.700 28.147 29.700 0.245 0.000 0.742 38 E HN 0.719 nan 8.360 nan 0.000 0.466 39 Y N -0.042 120.248 120.300 -0.017 0.000 2.062 39 Y HA -0.299 4.226 4.550 -0.042 0.000 0.276 39 Y C 2.593 178.447 175.900 -0.078 0.000 1.189 39 Y CA 1.984 60.042 58.100 -0.070 0.000 1.130 39 Y CB -0.829 37.529 38.460 -0.171 0.000 0.959 39 Y HN 0.399 nan 8.280 nan 0.000 0.499 40 C N -1.000 118.247 119.300 -0.088 0.000 2.533 40 C HA 0.043 4.478 4.460 -0.042 0.000 0.272 40 C C 2.321 177.218 174.990 -0.156 0.000 1.371 40 C CA 0.664 59.626 59.018 -0.092 0.000 1.758 40 C CB -0.724 26.995 27.740 -0.034 0.000 1.972 40 C HN 0.598 nan 8.230 nan 0.000 0.522 41 M N -0.510 118.990 119.600 -0.166 0.000 2.379 41 M HA 0.115 4.570 4.480 -0.042 0.000 0.268 41 M C 1.812 178.117 176.300 0.007 0.000 1.185 41 M CA 0.757 55.973 55.300 -0.140 0.000 1.121 41 M CB -0.556 31.849 32.600 -0.326 0.000 1.608 41 M HN 0.340 nan 8.290 nan 0.000 0.569 42 S N -0.784 114.845 115.700 -0.119 0.000 2.614 42 S HA 0.094 4.539 4.470 -0.042 0.000 0.230 42 S C 1.237 175.553 174.600 -0.473 0.000 0.952 42 S CA -0.024 57.990 58.200 -0.310 0.000 0.949 42 S CB -0.173 62.905 63.200 -0.202 0.000 0.786 42 S HN 0.446 nan 8.310 nan 0.000 0.478 43 E N 1.525 121.548 120.200 -0.294 0.000 2.160 43 E HA -0.248 4.077 4.350 -0.042 0.000 0.195 43 E C 1.505 177.909 176.600 -0.325 0.000 0.991 43 E CA 1.572 57.786 56.400 -0.309 0.000 0.810 43 E CB -0.373 29.241 29.700 -0.144 0.000 0.742 43 E HN 0.979 nan 8.360 nan 0.000 0.466 44 Y N -0.057 120.196 120.300 -0.078 0.000 2.569 44 Y HA -0.061 4.464 4.550 -0.042 0.000 0.293 44 Y C 1.281 177.042 175.900 -0.231 0.000 1.144 44 Y CA 0.529 58.607 58.100 -0.037 0.000 1.321 44 Y CB -0.205 38.302 38.460 0.077 0.000 0.982 44 Y HN 0.081 nan 8.280 nan 0.000 0.558 45 L N -1.875 118.908 121.223 -0.734 0.000 3.229 45 L HA 0.563 4.878 4.340 -0.042 0.000 0.286 45 L C 1.528 178.111 176.870 -0.478 0.000 1.239 45 L CA -0.513 54.007 54.840 -0.533 0.000 1.035 45 L CB -0.196 41.639 42.059 -0.373 0.000 1.408 45 L HN -0.087 nan 8.230 nan 0.000 0.593 46 R N 0.925 121.149 120.500 -0.460 0.000 2.096 46 R HA -0.183 4.132 4.340 -0.042 0.000 0.240 46 R C 1.982 178.168 176.300 -0.191 0.000 1.139 46 R CA 2.516 58.425 56.100 -0.317 0.000 0.952 46 R CB -0.477 29.666 30.300 -0.263 0.000 0.854 46 R HN 0.496 nan 8.270 nan 0.000 0.436 47 M N -0.173 119.358 119.600 -0.116 0.000 2.108 47 M HA -0.113 4.342 4.480 -0.042 0.000 0.261 47 M C 1.973 178.244 176.300 -0.047 0.000 1.066 47 M CA 1.993 57.321 55.300 0.046 0.000 1.107 47 M CB -0.286 32.340 32.600 0.043 0.000 1.356 47 M HN 0.173 nan 8.290 nan 0.000 0.406 48 S N -0.136 115.470 115.700 -0.157 0.000 2.383 48 S HA 0.006 4.451 4.470 -0.042 0.000 0.227 48 S C 1.944 175.817 174.600 -1.212 0.000 1.026 48 S CA 1.068 59.002 58.200 -0.443 0.000 0.981 48 S CB -1.037 61.997 63.200 -0.277 0.000 0.818 48 S HN 0.746 nan 8.310 nan 0.000 0.472 49 G N 1.460 109.643 108.800 -1.028 0.000 2.440 49 G HA2 -0.186 3.749 3.960 -0.042 0.000 0.218 49 G HA3 -0.186 3.749 3.960 -0.042 0.000 0.218 49 G C 1.439 176.172 174.900 -0.279 0.000 1.154 49 G CA 1.124 45.843 45.100 -0.636 0.000 0.767 49 G HN 0.425 nan 8.290 nan 0.000 0.552 50 V N 0.051 119.851 119.914 -0.189 0.000 2.343 50 V HA -0.193 3.902 4.120 -0.042 0.000 0.247 50 V C 2.306 178.364 176.094 -0.061 0.000 1.051 50 V CA 1.802 64.062 62.300 -0.066 0.000 1.036 50 V CB -0.726 31.105 31.823 0.013 0.000 0.654 50 V HN 0.537 nan 8.190 nan 0.000 0.451 51 Y N -0.037 120.150 120.300 -0.189 0.000 2.165 51 Y HA -0.235 4.290 4.550 -0.042 0.000 0.286 51 Y C 2.220 178.078 175.900 -0.070 0.000 1.155 51 Y CA 1.514 59.532 58.100 -0.137 0.000 1.164 51 Y CB -0.436 37.952 38.460 -0.119 0.000 0.978 51 Y HN 0.262 nan 8.280 nan 0.000 0.513 52 W N 0.623 121.640 121.300 -0.472 0.000 2.355 52 W HA -0.018 4.618 4.660 -0.040 0.000 0.309 52 W C 2.756 178.975 176.519 -0.500 0.000 1.206 52 W CA 1.250 58.209 57.345 -0.642 0.000 1.284 52 W CB -1.534 27.691 29.460 -0.391 0.000 1.145 52 W HN 0.248 nan 8.180 nan 0.000 0.502 53 G N 0.552 109.291 108.800 -0.102 0.000 2.433 53 G HA2 -0.218 3.717 3.960 -0.042 0.000 0.216 53 G HA3 -0.218 3.717 3.960 -0.042 0.000 0.216 53 G C 1.508 176.316 174.900 -0.153 0.000 1.186 53 G CA 1.021 46.049 45.100 -0.121 0.000 0.779 53 G HN 0.040 nan 8.290 nan 0.000 0.543 54 L N 1.028 122.156 121.223 -0.159 0.000 2.017 54 L HA -0.012 4.303 4.340 -0.042 0.000 0.208 54 L C 3.198 179.940 176.870 -0.213 0.000 1.073 54 L CA 2.025 56.763 54.840 -0.170 0.000 0.745 54 L CB -1.206 40.747 42.059 -0.176 0.000 0.894 54 L HN 0.195 nan 8.230 nan 0.000 0.432 55 T N -1.510 112.870 114.554 -0.290 0.000 2.746 55 T HA -0.184 4.141 4.350 -0.042 0.000 0.267 55 T C 2.015 176.552 174.700 -0.272 0.000 1.039 55 T CA 1.485 63.408 62.100 -0.294 0.000 1.142 55 T CB -0.490 68.097 68.868 -0.468 0.000 0.866 55 T HN 0.162 nan 8.240 nan 0.000 0.444 56 V N 1.470 121.201 119.914 -0.306 0.000 2.427 56 V HA -0.123 3.972 4.120 -0.042 0.000 0.248 56 V C 2.278 178.278 176.094 -0.157 0.000 1.051 56 V CA 1.376 63.521 62.300 -0.258 0.000 1.048 56 V CB -0.484 31.170 31.823 -0.281 0.000 0.666 56 V HN 0.384 nan 8.190 nan 0.000 0.456 57 M N -0.519 118.997 119.600 -0.139 0.000 2.117 57 M HA -0.133 4.322 4.480 -0.042 0.000 0.262 57 M C 2.039 178.284 176.300 -0.091 0.000 1.065 57 M CA 2.013 57.252 55.300 -0.102 0.000 1.114 57 M CB -1.467 31.069 32.600 -0.107 0.000 1.361 57 M HN 0.399 nan 8.290 nan 0.000 0.408 58 D N 0.541 120.878 120.400 -0.105 0.000 2.117 58 D HA -0.083 4.532 4.640 -0.042 0.000 0.197 58 D C 2.172 178.439 176.300 -0.055 0.000 0.987 58 D CA 0.958 54.915 54.000 -0.073 0.000 0.829 58 D CB -0.093 40.654 40.800 -0.088 0.000 0.961 58 D HN 0.294 nan 8.370 nan 0.000 0.460 59 L N -0.408 120.765 121.223 -0.082 0.000 2.127 59 L HA -0.118 4.197 4.340 -0.042 0.000 0.211 59 L C 2.275 179.123 176.870 -0.037 0.000 1.089 59 L CA 0.797 55.598 54.840 -0.066 0.000 0.757 59 L CB -0.328 41.664 42.059 -0.112 0.000 0.899 59 L HN 0.111 nan 8.230 nan 0.000 0.434 60 M N -0.854 118.724 119.600 -0.035 0.000 2.561 60 M HA 0.177 4.632 4.480 -0.042 0.000 0.238 60 M C 1.276 177.584 176.300 0.013 0.000 1.131 60 M CA 0.628 55.926 55.300 -0.002 0.000 1.046 60 M CB 0.303 32.908 32.600 0.009 0.000 1.532 60 M HN 0.377 nan 8.290 nan 0.000 0.497 61 G N 0.858 109.666 108.800 0.013 0.000 2.143 61 G HA2 -0.215 3.720 3.960 -0.042 0.000 0.248 61 G HA3 -0.215 3.720 3.960 -0.042 0.000 0.248 61 G C 0.430 175.374 174.900 0.072 0.000 0.991 61 G CA 0.047 45.176 45.100 0.049 0.000 0.689 61 G HN 0.495 nan 8.290 nan 0.000 0.522 62 Q N -0.894 118.892 119.800 -0.023 0.000 2.155 62 Q HA 0.317 4.632 4.340 -0.042 0.000 0.220 62 Q C 2.138 177.954 176.000 -0.306 0.000 0.819 62 Q CA -0.242 55.445 55.803 -0.193 0.000 1.032 62 Q CB 0.369 29.018 28.738 -0.148 0.000 1.151 62 Q HN 0.512 nan 8.270 nan 0.000 0.487 63 L N 2.101 123.255 121.223 -0.115 0.000 2.081 63 L HA -0.205 4.110 4.340 -0.042 0.000 0.212 63 L C 2.394 179.240 176.870 -0.040 0.000 1.080 63 L CA 2.081 56.882 54.840 -0.065 0.000 0.754 63 L CB -0.549 41.510 42.059 -0.001 0.000 0.893 63 L HN 0.417 nan 8.230 nan 0.000 0.433 64 H N -0.935 118.170 119.070 0.059 0.000 2.518 64 H HA -0.131 4.400 4.556 -0.042 0.000 0.292 64 H C 1.702 177.059 175.328 0.049 0.000 1.068 64 H CA 1.248 57.334 56.048 0.063 0.000 1.275 64 H CB -0.475 29.313 29.762 0.044 0.000 1.375 64 H HN 0.426 nan 8.280 nan 0.000 0.563 65 R N -0.097 120.193 120.500 -0.349 0.000 2.299 65 R HA 0.133 4.448 4.340 -0.042 0.000 0.197 65 R C 0.413 176.676 176.300 -0.061 0.000 0.971 65 R CA 0.005 56.005 56.100 -0.166 0.000 1.030 65 R CB 0.286 30.440 30.300 -0.244 0.000 0.932 65 R HN 0.209 nan 8.270 nan 0.000 0.477 66 M N 0.419 120.003 119.600 -0.027 0.000 2.513 66 M HA 0.194 4.649 4.480 -0.042 0.000 0.291 66 M C -0.182 176.153 176.300 0.058 0.000 1.190 66 M CA -0.727 54.584 55.300 0.019 0.000 0.960 66 M CB 0.542 33.167 32.600 0.042 0.000 1.517 66 M HN -0.166 nan 8.290 nan 0.000 0.499 67 N N 1.689 120.420 118.700 0.051 0.000 2.645 67 N HA 0.148 4.863 4.740 -0.042 0.000 0.233 67 N C 0.634 176.148 175.510 0.006 0.000 1.058 67 N CA -0.054 53.009 53.050 0.021 0.000 0.942 67 N CB 1.243 39.727 38.487 -0.005 0.000 1.210 67 N HN 0.580 nan 8.380 nan 0.000 0.512 68 K N 2.062 122.416 120.400 -0.076 0.000 1.991 68 K HA -0.183 4.112 4.320 -0.042 0.000 0.212 68 K C 1.403 177.846 176.600 -0.262 0.000 1.049 68 K CA 1.407 57.459 56.287 -0.391 0.000 0.932 68 K CB 0.165 32.299 32.500 -0.610 0.000 0.717 68 K HN 0.451 nan 8.250 nan 0.000 0.441 69 E N 0.429 120.535 120.200 -0.157 0.000 2.070 69 E HA -0.280 4.045 4.350 -0.042 0.000 0.197 69 E C 2.021 178.594 176.600 -0.044 0.000 1.004 69 E CA 1.786 58.131 56.400 -0.092 0.000 0.805 69 E CB -0.016 29.649 29.700 -0.057 0.000 0.744 69 E HN 0.390 nan 8.360 nan 0.000 0.451 70 E N 0.105 120.288 120.200 -0.027 0.000 2.077 70 E HA -0.206 4.119 4.350 -0.042 0.000 0.193 70 E C 2.119 178.748 176.600 0.049 0.000 0.989 70 E CA 1.266 57.668 56.400 0.003 0.000 0.800 70 E CB -0.085 29.605 29.700 -0.015 0.000 0.746 70 E HN 0.332 nan 8.360 nan 0.000 0.452 71 I N 0.768 121.370 120.570 0.053 0.000 2.315 71 I HA -0.258 3.887 4.170 -0.042 0.000 0.248 71 I C 2.270 178.492 176.117 0.175 0.000 1.117 71 I CA 0.664 62.057 61.300 0.154 0.000 1.404 71 I CB -0.096 38.029 38.000 0.208 0.000 1.071 71 I HN 0.197 nan 8.210 nan 0.000 0.419 72 L N -0.300 120.956 121.223 0.055 0.000 2.056 72 L HA -0.171 4.144 4.340 -0.042 0.000 0.207 72 L C 2.589 179.481 176.870 0.036 0.000 1.078 72 L CA 0.941 55.795 54.840 0.023 0.000 0.749 72 L CB -0.677 41.347 42.059 -0.058 0.000 0.901 72 L HN 0.080 nan 8.230 nan 0.000 0.433 73 V N -0.201 119.741 119.914 0.047 0.000 2.407 73 V HA -0.311 3.784 4.120 -0.042 0.000 0.248 73 V C 2.273 178.419 176.094 0.086 0.000 1.055 73 V CA 1.923 64.252 62.300 0.049 0.000 1.049 73 V CB -0.631 31.219 31.823 0.045 0.000 0.662 73 V HN 0.362 nan 8.190 nan 0.000 0.455 74 F N 0.668 120.606 119.950 -0.020 0.000 2.102 74 F HA -0.173 4.328 4.527 -0.042 0.000 0.298 74 F C 2.093 177.880 175.800 -0.022 0.000 1.105 74 F CA 1.648 59.635 58.000 -0.021 0.000 1.239 74 F CB -0.320 38.671 39.000 -0.016 0.000 0.991 74 F HN 0.058 nan 8.300 nan 0.000 0.474 75 I N 0.597 121.102 120.570 -0.108 0.000 2.127 75 I HA -0.353 3.792 4.170 -0.042 0.000 0.241 75 I C 2.601 178.607 176.117 -0.186 0.000 1.075 75 I CA 1.968 63.143 61.300 -0.208 0.000 1.334 75 I CB -0.604 37.377 38.000 -0.031 0.000 1.040 75 I HN 0.144 nan 8.210 nan 0.000 0.405 76 K N 0.887 121.225 120.400 -0.104 0.000 2.103 76 K HA -0.209 4.085 4.320 -0.042 0.000 0.207 76 K C 2.179 178.705 176.600 -0.124 0.000 1.048 76 K CA 1.856 58.087 56.287 -0.092 0.000 0.930 76 K CB -0.115 32.353 32.500 -0.054 0.000 0.716 76 K HN 0.380 nan 8.250 nan 0.000 0.444 77 S N -0.670 114.946 115.700 -0.140 0.000 2.547 77 S HA -0.092 4.353 4.470 -0.042 0.000 0.235 77 S C 1.715 176.179 174.600 -0.227 0.000 0.980 77 S CA 0.842 58.950 58.200 -0.154 0.000 0.941 77 S CB -0.411 62.730 63.200 -0.098 0.000 0.763 77 S HN 0.416 nan 8.310 nan 0.000 0.532 78 C N 0.935 120.066 119.300 -0.282 0.000 2.791 78 C HA 0.367 4.802 4.460 -0.042 0.000 0.270 78 C C 1.006 175.955 174.990 -0.068 0.000 1.257 78 C CA -0.597 58.278 59.018 -0.240 0.000 1.699 78 C CB -1.379 26.111 27.740 -0.415 0.000 1.904 78 C HN 0.685 nan 8.230 nan 0.000 0.603 79 Q N 1.247 120.982 119.800 -0.109 0.000 2.279 79 Q HA 0.195 4.510 4.340 -0.042 0.000 0.256 79 Q C -0.274 175.675 176.000 -0.085 0.000 0.937 79 Q CA 0.088 55.859 55.803 -0.053 0.000 0.933 79 Q CB 0.485 29.177 28.738 -0.077 0.000 1.189 79 Q HN 0.633 nan 8.270 nan 0.000 0.417 80 H N 1.775 120.761 119.070 -0.141 0.000 2.499 80 H HA 0.019 4.550 4.556 -0.042 0.000 0.352 80 H C 0.818 176.087 175.328 -0.097 0.000 1.237 80 H CA 0.002 55.985 56.048 -0.109 0.000 1.343 80 H CB 1.281 30.975 29.762 -0.113 0.000 1.578 80 H HN 0.799 nan 8.280 nan 0.000 0.577 81 E N -0.255 119.960 120.200 0.026 0.000 2.153 81 E HA -0.159 4.165 4.350 -0.042 0.000 0.194 81 E C 1.926 178.533 176.600 0.012 0.000 0.988 81 E CA 1.563 57.965 56.400 0.003 0.000 0.811 81 E CB -0.311 29.390 29.700 0.002 0.000 0.746 81 E HN 0.579 nan 8.360 nan 0.000 0.466 82 C N -0.711 118.602 119.300 0.022 0.000 2.449 82 C HA 0.452 4.887 4.460 -0.042 0.000 0.283 82 C C 2.020 177.014 174.990 0.007 0.000 1.453 82 C CA -0.028 59.008 59.018 0.030 0.000 1.779 82 C CB -0.877 26.896 27.740 0.056 0.000 1.779 82 C HN 0.685 nan 8.230 nan 0.000 0.546 83 G N -0.083 108.670 108.800 -0.077 0.000 2.259 83 G HA2 0.043 3.978 3.960 -0.042 0.000 0.217 83 G HA3 0.043 3.978 3.960 -0.042 0.000 0.217 83 G C 0.510 175.237 174.900 -0.288 0.000 1.001 83 G CA 0.086 45.130 45.100 -0.092 0.000 0.627 83 G HN 1.221 nan 8.290 nan 0.000 0.501 84 G N -0.281 108.026 108.800 -0.821 0.000 2.527 84 G HA2 0.573 4.507 3.960 -0.042 0.000 0.248 84 G HA3 0.573 4.507 3.960 -0.042 0.000 0.248 84 G C -0.061 174.563 174.900 -0.459 0.000 1.231 84 G CA 0.484 44.831 45.100 -1.256 0.000 0.838 84 G HN 1.034 nan 8.290 nan 0.000 0.570 85 V N 0.834 120.591 119.914 -0.260 0.000 2.581 85 V HA 0.558 4.653 4.120 -0.042 0.000 0.303 85 V C 0.558 176.662 176.094 0.016 0.000 1.041 85 V CA -0.608 61.654 62.300 -0.064 0.000 0.907 85 V CB 1.532 33.336 31.823 -0.032 0.000 0.994 85 V HN 1.051 nan 8.190 nan 0.000 0.442 86 S N 2.996 118.719 115.700 0.038 0.000 2.713 86 S HA 0.676 5.120 4.470 -0.042 0.000 0.283 86 S C 1.097 175.643 174.600 -0.091 0.000 1.161 86 S CA 0.011 58.235 58.200 0.040 0.000 0.999 86 S CB 1.782 65.028 63.200 0.077 0.000 1.039 86 S HN 1.047 nan 8.310 nan 0.000 0.548 87 A N 0.564 123.169 122.820 -0.359 0.000 2.015 87 A HA 0.351 4.646 4.320 -0.042 0.000 0.219 87 A C 1.185 178.528 177.584 -0.402 0.000 1.163 87 A CA 1.102 52.709 52.037 -0.717 0.000 0.646 87 A CB -0.604 17.672 19.000 -1.206 0.000 0.806 87 A HN 0.951 nan 8.150 nan 0.000 0.448 88 S N -2.658 112.816 115.700 -0.377 0.000 2.611 88 S HA 0.509 4.954 4.470 -0.042 0.000 0.268 88 S C -1.128 173.390 174.600 -0.135 0.000 1.156 88 S CA -0.781 57.262 58.200 -0.260 0.000 0.817 88 S CB 0.436 63.341 63.200 -0.491 0.000 1.122 88 S HN 0.246 nan 8.310 nan 0.000 0.466 89 I N 2.639 123.201 120.570 -0.013 0.000 2.618 89 I HA 0.365 4.510 4.170 -0.042 0.000 0.284 89 I C 1.617 177.829 176.117 0.158 0.000 1.146 89 I CA 1.566 62.888 61.300 0.036 0.000 1.425 89 I CB 0.446 38.474 38.000 0.048 0.000 1.383 89 I HN 1.070 nan 8.210 nan 0.000 0.562 90 G N 4.025 112.920 108.800 0.159 0.000 2.253 90 G HA2 -0.226 3.709 3.960 -0.042 0.000 0.251 90 G HA3 -0.226 3.709 3.960 -0.042 0.000 0.251 90 G C 0.401 175.447 174.900 0.242 0.000 0.998 90 G CA -0.303 44.910 45.100 0.188 0.000 0.621 90 G HN 0.687 nan 8.290 nan 0.000 0.524 91 H N 0.809 119.932 119.070 0.089 0.000 2.534 91 H HA 0.400 4.931 4.556 -0.042 0.000 0.364 91 H C -0.476 174.882 175.328 0.049 0.000 1.328 91 H CA -0.179 55.905 56.048 0.059 0.000 1.415 91 H CB 0.659 30.423 29.762 0.004 0.000 1.573 91 H HN 0.190 nan 8.280 nan 0.000 0.601 92 D N 1.801 122.270 120.400 0.115 0.000 2.225 92 D HA 0.176 4.791 4.640 -0.042 0.000 0.249 92 D C -2.093 174.157 176.300 -0.083 0.000 1.052 92 D CA -1.593 52.384 54.000 -0.039 0.000 0.909 92 D CB 0.955 41.810 40.800 0.091 0.000 1.186 92 D HN 0.249 nan 8.370 nan 0.000 0.431 93 P HA 0.154 nan 4.420 nan 0.000 0.271 93 P C -0.847 176.525 177.300 0.121 0.000 1.218 93 P CA 0.117 63.092 63.100 -0.208 0.000 0.780 93 P CB 0.735 32.153 31.700 -0.470 0.000 0.901 94 H N 0.315 119.442 119.070 0.095 0.000 3.064 94 H HA 0.203 4.734 4.556 -0.042 0.000 0.352 94 H C 0.435 175.799 175.328 0.060 0.000 1.260 94 H CA -0.720 55.392 56.048 0.107 0.000 1.160 94 H CB 0.956 30.777 29.762 0.099 0.000 1.879 94 H HN 0.073 nan 8.280 nan 0.000 0.544 95 L N 2.959 124.099 121.223 -0.139 0.000 2.131 95 L HA -0.070 4.245 4.340 -0.042 0.000 0.210 95 L C 1.723 178.610 176.870 0.028 0.000 1.092 95 L CA 1.490 56.308 54.840 -0.036 0.000 0.759 95 L CB -0.836 41.077 42.059 -0.244 0.000 0.903 95 L HN 0.779 nan 8.230 nan 0.000 0.435 96 L N -2.087 119.188 121.223 0.088 0.000 2.012 96 L HA -0.284 4.031 4.340 -0.042 0.000 0.210 96 L C 2.263 178.940 176.870 -0.321 0.000 1.073 96 L CA 1.465 56.187 54.840 -0.196 0.000 0.748 96 L CB -0.685 41.018 42.059 -0.595 0.000 0.891 96 L HN 0.263 nan 8.230 nan 0.000 0.431 97 Y N -1.284 119.104 120.300 0.146 0.000 2.490 97 Y HA -0.040 4.485 4.550 -0.042 0.000 0.285 97 Y C 2.725 178.635 175.900 0.017 0.000 1.117 97 Y CA 0.580 58.711 58.100 0.051 0.000 1.262 97 Y CB -1.295 37.181 38.460 0.027 0.000 1.043 97 Y HN 0.056 nan 8.280 nan 0.000 0.553 98 T N 1.012 115.629 114.554 0.105 0.000 2.746 98 T HA -0.179 4.146 4.350 -0.042 0.000 0.267 98 T C 2.000 176.709 174.700 0.015 0.000 1.039 98 T CA 1.506 63.637 62.100 0.051 0.000 1.142 98 T CB -0.569 68.348 68.868 0.082 0.000 0.866 98 T HN 0.217 nan 8.240 nan 0.000 0.444 99 L N 1.311 122.533 121.223 -0.003 0.000 2.017 99 L HA -0.018 4.297 4.340 -0.042 0.000 0.208 99 L C 2.456 179.271 176.870 -0.091 0.000 1.073 99 L CA 1.775 56.587 54.840 -0.046 0.000 0.745 99 L CB -1.074 40.960 42.059 -0.041 0.000 0.894 99 L HN 0.084 nan 8.230 nan 0.000 0.432 100 S N 0.096 115.747 115.700 -0.082 0.000 2.370 100 S HA -0.207 4.238 4.470 -0.042 0.000 0.226 100 S C 2.094 176.661 174.600 -0.054 0.000 1.033 100 S CA 1.281 59.392 58.200 -0.148 0.000 1.011 100 S CB -0.755 62.452 63.200 0.012 0.000 0.852 100 S HN 0.713 nan 8.310 nan 0.000 0.457 101 A N 1.059 123.883 122.820 0.006 0.000 1.877 101 A HA -0.052 4.243 4.320 -0.042 0.000 0.216 101 A C 2.346 179.929 177.584 -0.003 0.000 1.186 101 A CA 1.591 53.637 52.037 0.016 0.000 0.620 101 A CB -0.944 18.055 19.000 -0.001 0.000 0.822 101 A HN 0.347 nan 8.150 nan 0.000 0.443 102 V N -0.045 119.854 119.914 -0.025 0.000 2.490 102 V HA -0.314 3.780 4.120 -0.042 0.000 0.250 102 V C 2.622 178.690 176.094 -0.044 0.000 1.061 102 V CA 2.249 64.529 62.300 -0.034 0.000 1.064 102 V CB -0.895 30.905 31.823 -0.039 0.000 0.670 102 V HN 0.633 nan 8.190 nan 0.000 0.461 103 Q N -0.569 119.188 119.800 -0.072 0.000 2.079 103 Q HA -0.130 4.185 4.340 -0.042 0.000 0.200 103 Q C 2.284 178.290 176.000 0.009 0.000 0.974 103 Q CA 1.710 57.472 55.803 -0.067 0.000 0.840 103 Q CB -0.204 28.392 28.738 -0.238 0.000 0.898 103 Q HN 0.576 nan 8.270 nan 0.000 0.430 104 I N 0.619 121.211 120.570 0.037 0.000 2.163 104 I HA -0.321 3.824 4.170 -0.042 0.000 0.243 104 I C 2.107 178.246 176.117 0.037 0.000 1.085 104 I CA 1.224 62.553 61.300 0.047 0.000 1.347 104 I CB -0.251 37.813 38.000 0.106 0.000 1.044 104 I HN 0.203 nan 8.210 nan 0.000 0.408 105 L N -0.211 121.048 121.223 0.059 0.000 2.131 105 L HA -0.191 4.124 4.340 -0.042 0.000 0.210 105 L C 2.568 179.462 176.870 0.040 0.000 1.092 105 L CA 1.332 56.211 54.840 0.065 0.000 0.759 105 L CB -0.983 41.076 42.059 0.000 0.000 0.903 105 L HN 0.282 nan 8.230 nan 0.000 0.435 106 T N 0.339 114.893 114.554 0.001 0.000 2.737 106 T HA -0.138 4.187 4.350 -0.042 0.000 0.265 106 T C 1.995 176.690 174.700 -0.009 0.000 1.038 106 T CA 1.123 63.213 62.100 -0.017 0.000 1.144 106 T CB -0.260 68.574 68.868 -0.057 0.000 0.866 106 T HN 0.194 nan 8.240 nan 0.000 0.434 107 L N -0.420 120.779 121.223 -0.039 0.000 2.081 107 L HA -0.147 4.168 4.340 -0.042 0.000 0.212 107 L C 2.023 178.860 176.870 -0.056 0.000 1.080 107 L CA 1.432 56.213 54.840 -0.098 0.000 0.754 107 L CB -0.479 41.435 42.059 -0.241 0.000 0.893 107 L HN 0.297 nan 8.230 nan 0.000 0.433 108 Y N -1.073 119.235 120.300 0.013 0.000 2.457 108 Y HA 0.029 4.554 4.550 -0.041 0.000 0.263 108 Y C 0.726 176.631 175.900 0.008 0.000 1.164 108 Y CA -0.644 57.462 58.100 0.011 0.000 1.274 108 Y CB -0.401 38.060 38.460 0.003 0.000 1.097 108 Y HN 0.155 nan 8.280 nan 0.000 0.523 109 D N 0.156 120.641 120.400 0.141 0.000 2.701 109 D HA -0.197 4.418 4.640 -0.042 0.000 0.235 109 D C -0.377 175.979 176.300 0.092 0.000 1.155 109 D CA 0.995 55.054 54.000 0.098 0.000 0.649 109 D CB -1.089 39.772 40.800 0.100 0.000 1.050 109 D HN 0.174 nan 8.370 nan 0.000 0.425 110 S N 0.037 115.737 115.700 -0.001 0.000 2.740 110 S HA 0.218 4.663 4.470 -0.042 0.000 0.244 110 S C 1.572 175.915 174.600 -0.427 0.000 1.101 110 S CA -0.721 57.310 58.200 -0.282 0.000 1.123 110 S CB 0.419 63.512 63.200 -0.177 0.000 1.012 110 S HN 0.256 nan 8.310 nan 0.000 0.491 111 I N 3.217 123.662 120.570 -0.209 0.000 2.286 111 I HA -0.170 3.975 4.170 -0.042 0.000 0.248 111 I C 2.666 178.707 176.117 -0.126 0.000 1.115 111 I CA 1.577 62.809 61.300 -0.114 0.000 1.392 111 I CB -0.913 37.076 38.000 -0.019 0.000 1.065 111 I HN 0.616 nan 8.210 nan 0.000 0.418 112 H N -0.184 118.891 119.070 0.008 0.000 2.492 112 H HA -0.086 4.445 4.556 -0.042 0.000 0.296 112 H C 2.103 177.430 175.328 -0.001 0.000 1.095 112 H CA 1.199 57.248 56.048 0.002 0.000 1.281 112 H CB -1.186 28.576 29.762 0.001 0.000 1.374 112 H HN 0.187 nan 8.280 nan 0.000 0.545 113 V N 2.335 122.080 119.914 -0.280 0.000 2.469 113 V HA -0.158 3.937 4.120 -0.042 0.000 0.251 113 V C 1.855 177.918 176.094 -0.052 0.000 1.064 113 V CA 1.745 63.968 62.300 -0.129 0.000 1.066 113 V CB -0.529 31.188 31.823 -0.176 0.000 0.667 113 V HN 0.484 nan 8.190 nan 0.000 0.461 114 I N -2.779 117.760 120.570 -0.052 0.000 3.100 114 I HA 0.428 4.573 4.170 -0.042 0.000 0.312 114 I C 0.038 176.150 176.117 -0.010 0.000 1.063 114 I CA -0.860 60.420 61.300 -0.033 0.000 1.031 114 I CB 1.394 39.369 38.000 -0.041 0.000 1.243 114 I HN -0.089 nan 8.210 nan 0.000 0.483 115 N N 1.518 120.211 118.700 -0.011 0.000 2.439 115 N HA 0.243 4.958 4.740 -0.042 0.000 0.243 115 N C 0.596 176.108 175.510 0.004 0.000 1.088 115 N CA -0.370 52.680 53.050 0.000 0.000 0.940 115 N CB 1.127 39.612 38.487 -0.004 0.000 1.180 115 N HN 0.552 nan 8.380 nan 0.000 0.505 116 V N 2.984 122.905 119.914 0.011 0.000 2.379 116 V HA -0.175 3.920 4.120 -0.042 0.000 0.245 116 V C 1.480 177.584 176.094 0.018 0.000 1.044 116 V CA 1.357 63.665 62.300 0.012 0.000 1.036 116 V CB -0.360 31.472 31.823 0.014 0.000 0.664 116 V HN 0.707 nan 8.190 nan 0.000 0.453 117 D N 0.267 120.678 120.400 0.018 0.000 2.158 117 D HA -0.189 4.426 4.640 -0.042 0.000 0.197 117 D C 2.228 178.546 176.300 0.029 0.000 0.995 117 D CA 1.373 55.386 54.000 0.021 0.000 0.846 117 D CB -0.132 40.678 40.800 0.017 0.000 0.941 117 D HN 0.416 nan 8.370 nan 0.000 0.456 118 K N 0.155 120.571 120.400 0.027 0.000 2.103 118 K HA -0.026 4.269 4.320 -0.042 0.000 0.204 118 K C 2.201 178.840 176.600 0.065 0.000 1.052 118 K CA 0.269 56.579 56.287 0.038 0.000 0.945 118 K CB 0.069 32.579 32.500 0.017 0.000 0.722 118 K HN -0.044 nan 8.250 nan 0.000 0.443 119 V N 1.065 121.008 119.914 0.049 0.000 2.287 119 V HA -0.253 3.842 4.120 -0.042 0.000 0.248 119 V C 2.240 178.401 176.094 0.112 0.000 1.053 119 V CA 1.595 63.943 62.300 0.078 0.000 1.027 119 V CB -0.345 31.501 31.823 0.038 0.000 0.646 119 V HN 0.086 nan 8.190 nan 0.000 0.447 120 V N 0.286 120.240 119.914 0.066 0.000 2.287 120 V HA -0.289 3.806 4.120 -0.042 0.000 0.248 120 V C 2.688 178.820 176.094 0.063 0.000 1.053 120 V CA 2.161 64.493 62.300 0.053 0.000 1.027 120 V CB -1.188 30.655 31.823 0.033 0.000 0.646 120 V HN 0.575 nan 8.190 nan 0.000 0.447 121 A N -1.106 121.755 122.820 0.069 0.000 1.930 121 A HA -0.248 4.047 4.320 -0.042 0.000 0.217 121 A C 2.153 179.787 177.584 0.083 0.000 1.175 121 A CA 1.951 54.025 52.037 0.062 0.000 0.627 121 A CB -0.747 18.286 19.000 0.055 0.000 0.815 121 A HN 0.619 nan 8.150 nan 0.000 0.443 122 Y N 0.871 121.165 120.300 -0.009 0.000 2.070 122 Y HA -0.230 4.295 4.550 -0.042 0.000 0.280 122 Y C 2.410 178.306 175.900 -0.007 0.000 1.148 122 Y CA 2.095 60.184 58.100 -0.019 0.000 1.125 122 Y CB -0.600 37.845 38.460 -0.026 0.000 0.975 122 Y HN 0.065 nan 8.280 nan 0.000 0.492 123 V N 0.693 120.587 119.914 -0.033 0.000 2.287 123 V HA -0.387 3.708 4.120 -0.042 0.000 0.248 123 V C 2.422 178.528 176.094 0.019 0.000 1.053 123 V CA 2.364 64.613 62.300 -0.086 0.000 1.027 123 V CB -0.941 30.869 31.823 -0.022 0.000 0.646 123 V HN 0.482 nan 8.190 nan 0.000 0.447 124 Q N 0.339 120.163 119.800 0.039 0.000 2.152 124 Q HA -0.252 4.063 4.340 -0.042 0.000 0.206 124 Q C 2.354 178.339 176.000 -0.026 0.000 0.985 124 Q CA 2.257 58.089 55.803 0.048 0.000 0.863 124 Q CB -0.200 28.553 28.738 0.025 0.000 0.904 124 Q HN 0.822 nan 8.270 nan 0.000 0.422 125 S N -0.735 114.913 115.700 -0.086 0.000 2.481 125 S HA -0.042 4.403 4.470 -0.042 0.000 0.231 125 S C 1.601 176.090 174.600 -0.184 0.000 0.996 125 S CA 0.519 58.641 58.200 -0.130 0.000 0.942 125 S CB -0.070 63.052 63.200 -0.129 0.000 0.768 125 S HN 0.412 nan 8.310 nan 0.000 0.520 126 L N 0.369 121.477 121.223 -0.192 0.000 2.567 126 L HA 0.284 4.599 4.340 -0.042 0.000 0.225 126 L C 1.310 178.054 176.870 -0.210 0.000 1.119 126 L CA -0.015 54.709 54.840 -0.193 0.000 0.871 126 L CB -0.105 41.816 42.059 -0.230 0.000 1.036 126 L HN 0.379 nan 8.230 nan 0.000 0.459 127 Q N 1.404 120.990 119.800 -0.357 0.000 2.314 127 Q HA 0.126 4.441 4.340 -0.042 0.000 0.258 127 Q C -0.424 175.291 176.000 -0.475 0.000 0.954 127 Q CA -0.033 55.284 55.803 -0.810 0.000 0.890 127 Q CB 0.906 29.110 28.738 -0.890 0.000 1.210 127 Q HN 0.001 nan 8.270 nan 0.000 0.410 128 K N 2.557 122.667 120.400 -0.482 0.000 2.177 128 K HA 0.161 4.456 4.320 -0.042 0.000 0.238 128 K C 0.640 177.082 176.600 -0.264 0.000 1.015 128 K CA -0.417 55.682 56.287 -0.312 0.000 0.922 128 K CB 0.590 32.917 32.500 -0.288 0.000 1.127 128 K HN 0.658 nan 8.250 nan 0.000 0.469 129 E N 0.971 121.064 120.200 -0.177 0.000 2.110 129 E HA -0.205 4.119 4.350 -0.042 0.000 0.193 129 E C 0.798 177.334 176.600 -0.107 0.000 0.988 129 E CA 1.601 57.926 56.400 -0.123 0.000 0.804 129 E CB 0.067 29.717 29.700 -0.084 0.000 0.745 129 E HN 0.537 nan 8.360 nan 0.000 0.458 130 D N -0.910 119.418 120.400 -0.119 0.000 2.363 130 D HA -0.018 4.597 4.640 -0.042 0.000 0.226 130 D C 1.263 177.517 176.300 -0.076 0.000 1.020 130 D CA 0.885 54.849 54.000 -0.060 0.000 0.892 130 D CB 0.249 41.048 40.800 -0.001 0.000 0.900 130 D HN 0.247 nan 8.370 nan 0.000 0.531 131 G N -0.077 108.603 108.800 -0.200 0.000 2.213 131 G HA2 -0.285 3.650 3.960 -0.042 0.000 0.236 131 G HA3 -0.285 3.650 3.960 -0.042 0.000 0.236 131 G C 0.472 175.141 174.900 -0.385 0.000 0.991 131 G CA 0.354 45.334 45.100 -0.200 0.000 0.629 131 G HN 0.831 nan 8.290 nan 0.000 0.517 132 S N -0.215 115.062 115.700 -0.705 0.000 2.589 132 S HA 0.705 5.150 4.470 -0.042 0.000 0.265 132 S C -0.201 174.019 174.600 -0.633 0.000 1.342 132 S CA -0.180 57.435 58.200 -0.976 0.000 1.005 132 S CB 1.070 63.243 63.200 -1.711 0.000 0.909 132 S HN 0.530 nan 8.310 nan 0.000 0.555 133 F N 0.171 119.969 119.950 -0.255 0.000 2.495 133 F HA 0.662 5.163 4.527 -0.042 0.000 0.327 133 F C 0.665 176.455 175.800 -0.017 0.000 1.103 133 F CA -0.666 57.269 58.000 -0.108 0.000 0.949 133 F CB 1.704 40.693 39.000 -0.019 0.000 1.142 133 F HN 0.908 nan 8.300 nan 0.000 0.457 134 A N 1.487 124.341 122.820 0.057 0.000 2.322 134 A HA 0.530 4.825 4.320 -0.042 0.000 0.269 134 A C 1.294 178.748 177.584 -0.217 0.000 1.094 134 A CA 0.134 52.173 52.037 0.004 0.000 0.807 134 A CB 0.318 19.265 19.000 -0.088 0.000 1.047 134 A HN 1.006 nan 8.150 nan 0.000 0.487 135 G N -0.016 108.439 108.800 -0.574 0.000 2.448 135 G HA2 0.274 4.209 3.960 -0.042 0.000 0.218 135 G HA3 0.274 4.209 3.960 -0.042 0.000 0.218 135 G C 0.272 174.501 174.900 -1.118 0.000 1.135 135 G CA 1.347 45.560 45.100 -1.479 0.000 0.784 135 G HN 1.021 nan 8.290 nan 0.000 0.543 136 D N -1.915 118.158 120.400 -0.544 0.000 2.992 136 D HA 0.016 4.631 4.640 -0.042 0.000 0.349 136 D C 1.364 177.549 176.300 -0.192 0.000 1.393 136 D CA -0.316 53.516 54.000 -0.280 0.000 0.887 136 D CB -0.282 40.469 40.800 -0.082 0.000 1.447 136 D HN 0.175 nan 8.370 nan 0.000 0.524 137 I N -3.061 117.384 120.570 -0.209 0.000 2.850 137 I HA 0.109 4.254 4.170 -0.042 0.000 0.266 137 I C 0.682 176.510 176.117 -0.482 0.000 1.257 137 I CA 0.453 61.517 61.300 -0.393 0.000 1.465 137 I CB -0.486 37.185 38.000 -0.547 0.000 1.091 137 I HN 0.224 nan 8.210 nan 0.000 0.467 138 W N 1.866 123.150 121.300 -0.026 0.000 3.290 138 W HA 0.429 5.064 4.660 -0.042 0.000 0.287 138 W C 1.808 178.324 176.519 -0.004 0.000 1.288 138 W CA 0.529 57.871 57.345 -0.005 0.000 1.725 138 W CB 0.239 29.710 29.460 0.018 0.000 1.103 138 W HN 0.352 nan 8.180 nan 0.000 0.670 139 G N 0.811 109.673 108.800 0.103 0.000 2.141 139 G HA2 -0.336 3.599 3.960 -0.042 0.000 0.242 139 G HA3 -0.336 3.599 3.960 -0.042 0.000 0.242 139 G C 0.117 175.078 174.900 0.102 0.000 0.982 139 G CA -0.073 45.061 45.100 0.056 0.000 0.662 139 G HN 0.334 nan 8.290 nan 0.000 0.527 140 E N 0.789 121.088 120.200 0.165 0.000 2.415 140 E HA 0.294 4.619 4.350 -0.042 0.000 0.260 140 E C 0.358 177.147 176.600 0.314 0.000 1.016 140 E CA -0.398 56.145 56.400 0.238 0.000 0.924 140 E CB 0.139 30.036 29.700 0.328 0.000 0.961 140 E HN 0.203 nan 8.360 nan 0.000 0.459 141 I N 4.569 125.274 120.570 0.226 0.000 2.359 141 I HA 0.346 4.491 4.170 -0.042 0.000 0.294 141 I C 0.020 176.227 176.117 0.149 0.000 0.987 141 I CA -0.125 61.290 61.300 0.192 0.000 1.225 141 I CB 1.227 39.264 38.000 0.061 0.000 1.366 141 I HN 0.607 nan 8.210 nan 0.000 0.466 142 D N 3.075 123.514 120.400 0.065 0.000 2.836 142 D HA 0.074 4.689 4.640 -0.042 0.000 0.215 142 D C 0.774 176.982 176.300 -0.154 0.000 1.255 142 D CA -0.188 53.681 54.000 -0.218 0.000 0.822 142 D CB 2.148 42.471 40.800 -0.795 0.000 1.656 142 D HN 0.637 nan 8.370 nan 0.000 0.511 143 T N 0.728 115.253 114.554 -0.048 0.000 2.929 143 T HA -0.122 4.203 4.350 -0.042 0.000 0.271 143 T C 1.689 176.329 174.700 -0.100 0.000 1.085 143 T CA 0.809 62.893 62.100 -0.026 0.000 1.125 143 T CB 0.005 68.813 68.868 -0.100 0.000 0.874 143 T HN 0.367 nan 8.240 nan 0.000 0.494 144 R N 0.269 120.616 120.500 -0.254 0.000 2.117 144 R HA -0.044 4.271 4.340 -0.042 0.000 0.243 144 R C 2.094 178.429 176.300 0.059 0.000 1.143 144 R CA 2.004 57.998 56.100 -0.178 0.000 0.968 144 R CB -0.535 29.536 30.300 -0.381 0.000 0.863 144 R HN 0.571 nan 8.270 nan 0.000 0.444 145 F N -0.550 119.467 119.950 0.111 0.000 2.416 145 F HA -0.009 4.494 4.527 -0.040 0.000 0.296 145 F C 2.505 178.281 175.800 -0.040 0.000 1.099 145 F CA -0.086 57.947 58.000 0.054 0.000 1.427 145 F CB -0.015 39.025 39.000 0.067 0.000 1.079 145 F HN -0.063 nan 8.300 nan 0.000 0.536 146 S N 0.883 116.698 115.700 0.192 0.000 2.370 146 S HA -0.224 4.221 4.470 -0.042 0.000 0.226 146 S C 1.751 176.438 174.600 0.144 0.000 1.033 146 S CA 1.464 59.732 58.200 0.112 0.000 1.011 146 S CB -0.606 62.616 63.200 0.037 0.000 0.852 146 S HN 0.410 nan 8.310 nan 0.000 0.457 147 F N 1.860 121.840 119.950 0.050 0.000 2.113 147 F HA -0.138 4.365 4.527 -0.040 0.000 0.297 147 F C 2.427 178.243 175.800 0.028 0.000 1.103 147 F CA 0.749 58.788 58.000 0.064 0.000 1.248 147 F CB -0.875 38.114 39.000 -0.019 0.000 0.999 147 F HN 0.191 nan 8.300 nan 0.000 0.475 148 C N 0.853 120.110 119.300 -0.073 0.000 2.401 148 C HA -0.167 4.268 4.460 -0.042 0.000 0.276 148 C C 3.166 178.000 174.990 -0.260 0.000 1.233 148 C CA 1.209 60.130 59.018 -0.161 0.000 1.753 148 C CB -1.943 25.840 27.740 0.072 0.000 2.029 148 C HN 0.659 nan 8.230 nan 0.000 0.478 149 A N 0.899 123.513 122.820 -0.344 0.000 1.858 149 A HA -0.098 4.197 4.320 -0.042 0.000 0.216 149 A C 2.324 179.695 177.584 -0.355 0.000 1.190 149 A CA 2.426 54.158 52.037 -0.508 0.000 0.617 149 A CB -0.886 17.354 19.000 -1.266 0.000 0.827 149 A HN 0.656 nan 8.150 nan 0.000 0.443 150 V N -2.663 117.071 119.914 -0.299 0.000 2.548 150 V HA 0.098 4.193 4.120 -0.042 0.000 0.249 150 V C 2.472 178.454 176.094 -0.186 0.000 1.055 150 V CA 1.561 63.741 62.300 -0.199 0.000 1.065 150 V CB -1.273 30.433 31.823 -0.195 0.000 0.681 150 V HN 0.499 nan 8.190 nan 0.000 0.462 151 A N 1.105 123.727 122.820 -0.330 0.000 1.873 151 A HA -0.128 4.167 4.320 -0.042 0.000 0.215 151 A C 2.357 179.926 177.584 -0.027 0.000 1.186 151 A CA 2.590 54.508 52.037 -0.199 0.000 0.616 151 A CB -1.363 17.235 19.000 -0.670 0.000 0.823 151 A HN 0.545 nan 8.150 nan 0.000 0.442 152 T N 0.752 115.232 114.554 -0.123 0.000 2.652 152 T HA -0.152 4.173 4.350 -0.042 0.000 0.267 152 T C 1.835 176.504 174.700 -0.052 0.000 1.039 152 T CA 1.677 63.732 62.100 -0.075 0.000 1.153 152 T CB -0.475 68.346 68.868 -0.079 0.000 0.863 152 T HN 0.359 nan 8.240 nan 0.000 0.428 153 L N 0.666 121.851 121.223 -0.063 0.000 2.083 153 L HA -0.077 4.238 4.340 -0.042 0.000 0.209 153 L C 3.079 179.935 176.870 -0.022 0.000 1.083 153 L CA 1.126 55.943 54.840 -0.038 0.000 0.752 153 L CB -0.740 41.295 42.059 -0.040 0.000 0.899 153 L HN 0.258 nan 8.230 nan 0.000 0.433 154 A N 0.299 123.117 122.820 -0.002 0.000 1.908 154 A HA -0.187 4.108 4.320 -0.042 0.000 0.218 154 A C 2.236 179.796 177.584 -0.040 0.000 1.181 154 A CA 1.509 53.563 52.037 0.028 0.000 0.627 154 A CB -0.743 18.359 19.000 0.171 0.000 0.818 154 A HN 0.376 nan 8.150 nan 0.000 0.445 155 L N -1.192 119.979 121.223 -0.085 0.000 2.201 155 L HA -0.116 4.199 4.340 -0.042 0.000 0.212 155 L C 1.768 178.583 176.870 -0.092 0.000 1.105 155 L CA 0.433 55.175 54.840 -0.164 0.000 0.775 155 L CB -0.274 41.679 42.059 -0.177 0.000 0.913 155 L HN 0.275 nan 8.230 nan 0.000 0.440 156 L N -0.656 120.535 121.223 -0.053 0.000 2.567 156 L HA 0.227 4.542 4.340 -0.042 0.000 0.225 156 L C 1.540 178.398 176.870 -0.020 0.000 1.119 156 L CA 0.843 55.665 54.840 -0.030 0.000 0.871 156 L CB -0.731 41.316 42.059 -0.019 0.000 1.036 156 L HN 0.326 nan 8.230 nan 0.000 0.459 157 G N -0.114 108.672 108.800 -0.023 0.000 2.147 157 G HA2 -0.277 3.658 3.960 -0.042 0.000 0.244 157 G HA3 -0.277 3.658 3.960 -0.042 0.000 0.244 157 G C 0.823 175.720 174.900 -0.005 0.000 1.005 157 G CA 0.250 45.343 45.100 -0.013 0.000 0.713 157 G HN 0.242 nan 8.290 nan 0.000 0.515 158 K N -0.192 120.205 120.400 -0.004 0.000 2.676 158 K HA 0.372 4.667 4.320 -0.042 0.000 0.205 158 K C 1.841 178.443 176.600 0.004 0.000 1.084 158 K CA -0.559 55.729 56.287 0.002 0.000 1.057 158 K CB 0.163 32.666 32.500 0.005 0.000 0.791 158 K HN 0.404 nan 8.250 nan 0.000 0.484 159 L N 1.860 123.083 121.223 -0.000 0.000 2.127 159 L HA -0.210 4.105 4.340 -0.042 0.000 0.211 159 L C 1.574 178.452 176.870 0.014 0.000 1.089 159 L CA 1.863 56.702 54.840 -0.002 0.000 0.757 159 L CB -0.079 41.972 42.059 -0.013 0.000 0.899 159 L HN 0.315 nan 8.230 nan 0.000 0.434 160 D N -0.320 120.089 120.400 0.014 0.000 2.384 160 D HA -0.170 4.445 4.640 -0.042 0.000 0.222 160 D C 1.697 178.014 176.300 0.028 0.000 0.976 160 D CA 0.996 55.008 54.000 0.020 0.000 0.915 160 D CB 0.026 40.834 40.800 0.015 0.000 0.896 160 D HN 0.314 nan 8.370 nan 0.000 0.523 161 A N 0.394 123.233 122.820 0.031 0.000 2.119 161 A HA 0.210 4.505 4.320 -0.042 0.000 0.216 161 A C 1.319 178.936 177.584 0.056 0.000 1.152 161 A CA 0.367 52.426 52.037 0.037 0.000 0.708 161 A CB -0.514 18.506 19.000 0.034 0.000 0.805 161 A HN 0.454 nan 8.150 nan 0.000 0.460 162 I N -4.449 116.170 120.570 0.082 0.000 2.947 162 I HA 0.428 4.573 4.170 -0.042 0.000 0.314 162 I C -0.094 176.079 176.117 0.094 0.000 1.028 162 I CA -1.367 60.008 61.300 0.126 0.000 1.077 162 I CB 0.680 38.854 38.000 0.291 0.000 1.274 162 I HN -0.092 nan 8.210 nan 0.000 0.485 163 N N 2.149 120.893 118.700 0.074 0.000 2.421 163 N HA 0.137 4.852 4.740 -0.042 0.000 0.260 163 N C 0.613 176.185 175.510 0.104 0.000 1.173 163 N CA 0.067 53.149 53.050 0.053 0.000 0.960 163 N CB 0.940 39.428 38.487 0.003 0.000 1.273 163 N HN 0.634 nan 8.380 nan 0.000 0.497 164 V N 3.207 123.183 119.914 0.103 0.000 2.379 164 V HA -0.146 3.949 4.120 -0.042 0.000 0.245 164 V C 2.129 178.313 176.094 0.149 0.000 1.044 164 V CA 1.345 63.722 62.300 0.129 0.000 1.036 164 V CB -0.475 31.389 31.823 0.068 0.000 0.664 164 V HN 0.565 nan 8.190 nan 0.000 0.453 165 E N 0.469 120.733 120.200 0.106 0.000 2.051 165 E HA -0.192 4.133 4.350 -0.042 0.000 0.192 165 E C 2.251 178.922 176.600 0.118 0.000 0.991 165 E CA 1.172 57.635 56.400 0.105 0.000 0.799 165 E CB -0.110 29.633 29.700 0.071 0.000 0.748 165 E HN 0.284 nan 8.360 nan 0.000 0.449 166 K N -0.061 120.395 120.400 0.094 0.000 2.097 166 K HA -0.052 4.242 4.320 -0.042 0.000 0.206 166 K C 2.006 178.688 176.600 0.136 0.000 1.049 166 K CA 1.079 57.415 56.287 0.082 0.000 0.933 166 K CB -0.466 32.046 32.500 0.021 0.000 0.717 166 K HN 0.215 nan 8.250 nan 0.000 0.442 167 A N 1.225 124.166 122.820 0.201 0.000 1.898 167 A HA -0.117 4.178 4.320 -0.042 0.000 0.216 167 A C 2.287 180.098 177.584 0.379 0.000 1.181 167 A CA 1.177 53.416 52.037 0.337 0.000 0.620 167 A CB -0.513 18.827 19.000 0.566 0.000 0.819 167 A HN 0.188 nan 8.150 nan 0.000 0.442 168 I N -0.536 120.288 120.570 0.423 0.000 2.179 168 I HA -0.270 3.875 4.170 -0.042 0.000 0.242 168 I C 2.561 178.789 176.117 0.185 0.000 1.088 168 I CA 1.817 63.349 61.300 0.386 0.000 1.357 168 I CB -0.308 37.865 38.000 0.287 0.000 1.051 168 I HN 0.543 nan 8.210 nan 0.000 0.409 169 E N 0.878 121.170 120.200 0.152 0.000 2.085 169 E HA -0.301 4.024 4.350 -0.042 0.000 0.194 169 E C 2.223 178.877 176.600 0.090 0.000 0.994 169 E CA 1.592 58.053 56.400 0.101 0.000 0.801 169 E CB -0.181 29.576 29.700 0.094 0.000 0.743 169 E HN 0.421 nan 8.360 nan 0.000 0.453 170 F N 0.794 120.736 119.950 -0.013 0.000 2.102 170 F HA -0.192 4.311 4.527 -0.040 0.000 0.298 170 F C 2.077 177.833 175.800 -0.074 0.000 1.105 170 F CA 1.345 59.317 58.000 -0.046 0.000 1.239 170 F CB -0.434 38.530 39.000 -0.061 0.000 0.991 170 F HN -0.110 nan 8.300 nan 0.000 0.474 171 V N 0.910 120.717 119.914 -0.179 0.000 2.343 171 V HA -0.312 3.782 4.120 -0.042 0.000 0.247 171 V C 2.494 178.511 176.094 -0.129 0.000 1.051 171 V CA 2.035 64.139 62.300 -0.326 0.000 1.036 171 V CB -0.717 30.744 31.823 -0.603 0.000 0.654 171 V HN 0.385 nan 8.190 nan 0.000 0.451 172 L N 0.821 122.026 121.223 -0.030 0.000 2.131 172 L HA -0.134 4.180 4.340 -0.042 0.000 0.210 172 L C 2.617 179.445 176.870 -0.069 0.000 1.092 172 L CA 1.690 56.550 54.840 0.032 0.000 0.759 172 L CB -0.806 41.273 42.059 0.033 0.000 0.903 172 L HN 0.563 nan 8.230 nan 0.000 0.435 173 S N -1.456 114.154 115.700 -0.149 0.000 2.500 173 S HA -0.149 4.296 4.470 -0.042 0.000 0.239 173 S C 1.652 176.104 174.600 -0.247 0.000 0.989 173 S CA 0.765 58.852 58.200 -0.189 0.000 0.951 173 S CB -0.762 62.321 63.200 -0.195 0.000 0.759 173 S HN 0.465 nan 8.310 nan 0.000 0.523 174 C N 1.293 120.428 119.300 -0.275 0.000 2.697 174 C HA 0.475 4.910 4.460 -0.042 0.000 0.267 174 C C 0.917 175.800 174.990 -0.178 0.000 1.278 174 C CA -0.747 58.139 59.018 -0.219 0.000 1.708 174 C CB -1.748 25.851 27.740 -0.235 0.000 1.860 174 C HN 0.698 nan 8.230 nan 0.000 0.589 175 M N 2.221 121.648 119.600 -0.287 0.000 2.235 175 M HA 0.248 4.703 4.480 -0.042 0.000 0.351 175 M C -0.464 175.584 176.300 -0.421 0.000 1.178 175 M CA 0.834 55.741 55.300 -0.655 0.000 1.143 175 M CB 0.346 32.566 32.600 -0.634 0.000 1.530 175 M HN 0.267 nan 8.290 nan 0.000 0.461 176 N N 2.695 121.111 118.700 -0.474 0.000 2.619 176 N HA 0.306 5.021 4.740 -0.042 0.000 0.294 176 N C 0.250 175.615 175.510 -0.242 0.000 1.279 176 N CA -0.457 52.428 53.050 -0.274 0.000 0.867 176 N CB 0.580 38.890 38.487 -0.294 0.000 1.329 176 N HN 0.761 nan 8.380 nan 0.000 0.557 177 F N 0.511 120.361 119.950 -0.167 0.000 2.250 177 F HA -0.086 4.411 4.527 -0.050 0.000 0.301 177 F C 1.059 176.808 175.800 -0.085 0.000 1.077 177 F CA 1.112 59.050 58.000 -0.103 0.000 1.348 177 F CB -0.348 38.617 39.000 -0.058 0.000 1.040 177 F HN 0.349 nan 8.300 nan 0.000 0.509 178 D N -1.042 118.690 120.400 -1.114 0.000 2.349 178 D HA 0.262 4.877 4.640 -0.042 0.000 0.214 178 D C 1.828 177.814 176.300 -0.522 0.000 1.063 178 D CA 0.482 53.961 54.000 -0.868 0.000 0.847 178 D CB 0.137 40.238 40.800 -1.165 0.000 0.933 178 D HN 0.493 nan 8.370 nan 0.000 0.513 179 G N -0.967 107.543 108.800 -0.484 0.000 2.213 179 G HA2 -0.163 3.772 3.960 -0.042 0.000 0.236 179 G HA3 -0.163 3.772 3.960 -0.042 0.000 0.236 179 G C 0.692 175.250 174.900 -0.571 0.000 0.991 179 G CA -0.028 44.837 45.100 -0.392 0.000 0.629 179 G HN 0.790 nan 8.290 nan 0.000 0.517 180 G N -0.752 107.596 108.800 -0.754 0.000 2.525 180 G HA2 0.677 4.612 3.960 -0.042 0.000 0.287 180 G HA3 0.677 4.612 3.960 -0.042 0.000 0.287 180 G C -0.627 173.788 174.900 -0.808 0.000 1.350 180 G CA -0.763 43.885 45.100 -0.752 0.000 1.039 180 G HN 0.435 nan 8.290 nan 0.000 0.513 181 F N -1.670 118.060 119.950 -0.368 0.000 2.588 181 F HA 0.641 5.144 4.527 -0.040 0.000 0.310 181 F C 0.699 176.362 175.800 -0.228 0.000 1.082 181 F CA -0.405 57.435 58.000 -0.267 0.000 0.929 181 F CB 2.317 41.179 39.000 -0.229 0.000 1.254 181 F HN 0.737 nan 8.300 nan 0.000 0.455 182 G N -0.493 108.297 108.800 -0.016 0.000 3.016 182 G HA2 0.406 4.341 3.960 -0.042 0.000 0.270 182 G HA3 0.406 4.341 3.960 -0.042 0.000 0.270 182 G C 0.684 175.550 174.900 -0.057 0.000 1.352 182 G CA -0.203 44.872 45.100 -0.042 0.000 1.060 182 G HN 1.008 nan 8.290 nan 0.000 0.538 183 C N -1.976 117.282 119.300 -0.071 0.000 2.450 183 C HA 0.453 4.888 4.460 -0.042 0.000 0.279 183 C C 1.110 176.087 174.990 -0.021 0.000 1.335 183 C CA -0.010 58.959 59.018 -0.081 0.000 1.749 183 C CB -1.014 26.667 27.740 -0.099 0.000 1.963 183 C HN 0.511 nan 8.230 nan 0.000 0.501 184 R N -0.364 120.124 120.500 -0.020 0.000 2.817 184 R HA 0.456 4.771 4.340 -0.042 0.000 0.268 184 R C -3.042 173.207 176.300 -0.084 0.000 1.027 184 R CA -1.814 54.299 56.100 0.021 0.000 0.928 184 R CB 1.289 31.641 30.300 0.086 0.000 1.228 184 R HN -0.085 nan 8.270 nan 0.000 0.469 185 P HA 0.028 nan 4.420 nan 0.000 0.264 185 P C 0.301 177.567 177.300 -0.057 0.000 1.193 185 P CA 1.111 64.133 63.100 -0.129 0.000 0.763 185 P CB 0.581 32.219 31.700 -0.104 0.000 0.810 186 G N 1.734 110.497 108.800 -0.061 0.000 2.213 186 G HA2 -0.227 3.707 3.960 -0.042 0.000 0.236 186 G HA3 -0.227 3.707 3.960 -0.042 0.000 0.236 186 G C 0.382 175.268 174.900 -0.023 0.000 0.991 186 G CA -0.098 44.983 45.100 -0.032 0.000 0.629 186 G HN 0.569 nan 8.290 nan 0.000 0.517 187 S N 0.810 116.490 115.700 -0.034 0.000 2.565 187 S HA 0.457 4.902 4.470 -0.042 0.000 0.276 187 S C 0.363 174.947 174.600 -0.026 0.000 1.326 187 S CA -0.162 58.023 58.200 -0.024 0.000 1.045 187 S CB 1.756 64.937 63.200 -0.032 0.000 0.918 187 S HN 0.568 nan 8.310 nan 0.000 0.505 188 E N 1.733 121.935 120.200 0.002 0.000 2.398 188 E HA 0.102 4.427 4.350 -0.042 0.000 0.263 188 E C -0.550 176.037 176.600 -0.022 0.000 1.046 188 E CA -0.335 56.075 56.400 0.018 0.000 0.908 188 E CB 0.536 30.274 29.700 0.065 0.000 0.963 188 E HN 0.513 nan 8.360 nan 0.000 0.431 189 S N 2.735 118.367 115.700 -0.113 0.000 2.562 189 S HA 0.070 4.515 4.470 -0.042 0.000 0.281 189 S C -0.277 174.298 174.600 -0.041 0.000 1.333 189 S CA -0.203 57.840 58.200 -0.263 0.000 1.052 189 S CB 0.445 63.182 63.200 -0.772 0.000 0.884 189 S HN 0.496 nan 8.310 nan 0.000 0.506 190 H N 0.164 119.157 119.070 -0.129 0.000 3.029 190 H HA 0.386 4.918 4.556 -0.040 0.000 0.358 190 H C 0.381 175.750 175.328 0.069 0.000 1.129 190 H CA -0.164 55.916 56.048 0.054 0.000 1.230 190 H CB 1.237 31.010 29.762 0.017 0.000 1.827 190 H HN 0.586 nan 8.280 nan 0.000 0.530 191 A N 3.470 126.261 122.820 -0.049 0.000 1.986 191 A HA -0.126 4.169 4.320 -0.042 0.000 0.220 191 A C 2.225 179.951 177.584 0.236 0.000 1.171 191 A CA 2.000 54.137 52.037 0.166 0.000 0.640 191 A CB -0.968 18.132 19.000 0.167 0.000 0.811 191 A HN 0.813 nan 8.150 nan 0.000 0.451 192 G N -1.204 107.785 108.800 0.315 0.000 2.421 192 G HA2 -0.209 3.726 3.960 -0.042 0.000 0.216 192 G HA3 -0.209 3.726 3.960 -0.042 0.000 0.216 192 G C 1.538 176.403 174.900 -0.059 0.000 1.171 192 G CA 0.997 46.036 45.100 -0.101 0.000 0.775 192 G HN 0.473 nan 8.290 nan 0.000 0.543 193 Q N 0.273 120.099 119.800 0.043 0.000 2.079 193 Q HA 0.034 4.349 4.340 -0.042 0.000 0.200 193 Q C 2.702 178.656 176.000 -0.076 0.000 0.974 193 Q CA 0.692 56.460 55.803 -0.059 0.000 0.840 193 Q CB -0.395 28.323 28.738 -0.034 0.000 0.898 193 Q HN 0.584 nan 8.270 nan 0.000 0.430 194 I N 0.099 120.679 120.570 0.016 0.000 2.208 194 I HA -0.318 3.827 4.170 -0.042 0.000 0.245 194 I C 2.329 178.392 176.117 -0.090 0.000 1.097 194 I CA 1.382 62.689 61.300 0.011 0.000 1.363 194 I CB -0.407 37.636 38.000 0.071 0.000 1.051 194 I HN 0.132 nan 8.210 nan 0.000 0.413 195 Y N 1.101 121.335 120.300 -0.110 0.000 2.128 195 Y HA -0.337 4.187 4.550 -0.043 0.000 0.284 195 Y C 2.669 178.351 175.900 -0.363 0.000 1.154 195 Y CA 1.525 59.529 58.100 -0.161 0.000 1.149 195 Y CB -0.732 37.750 38.460 0.037 0.000 0.976 195 Y HN 0.190 nan 8.280 nan 0.000 0.505 196 C N -0.556 118.379 119.300 -0.607 0.000 2.429 196 C HA -0.210 4.225 4.460 -0.042 0.000 0.277 196 C C 3.009 177.677 174.990 -0.536 0.000 1.262 196 C CA 1.218 59.773 59.018 -0.772 0.000 1.733 196 C CB -1.682 25.863 27.740 -0.325 0.000 2.010 196 C HN 0.794 nan 8.230 nan 0.000 0.483 197 C N 0.871 119.859 119.300 -0.521 0.000 2.466 197 C HA -0.063 4.371 4.460 -0.042 0.000 0.278 197 C C 2.973 177.627 174.990 -0.561 0.000 1.288 197 C CA 1.756 60.372 59.018 -0.670 0.000 1.722 197 C CB -1.604 25.316 27.740 -1.367 0.000 2.017 197 C HN 0.817 nan 8.230 nan 0.000 0.488 198 T N -0.596 113.653 114.554 -0.508 0.000 2.821 198 T HA -0.013 4.312 4.350 -0.042 0.000 0.267 198 T C 1.990 176.539 174.700 -0.251 0.000 1.046 198 T CA 1.714 63.634 62.100 -0.299 0.000 1.139 198 T CB -0.790 67.964 68.868 -0.190 0.000 0.871 198 T HN 0.492 nan 8.240 nan 0.000 0.454 199 G N 0.704 109.253 108.800 -0.419 0.000 2.446 199 G HA2 -0.162 3.773 3.960 -0.042 0.000 0.217 199 G HA3 -0.162 3.773 3.960 -0.042 0.000 0.217 199 G C 1.261 176.154 174.900 -0.011 0.000 1.168 199 G CA 0.779 45.671 45.100 -0.346 0.000 0.771 199 G HN 0.498 nan 8.290 nan 0.000 0.551 200 F N 1.289 121.202 119.950 -0.062 0.000 2.095 200 F HA -0.011 4.490 4.527 -0.043 0.000 0.298 200 F C 2.415 178.176 175.800 -0.064 0.000 1.104 200 F CA 1.360 59.359 58.000 -0.001 0.000 1.232 200 F CB -0.227 38.759 39.000 -0.023 0.000 0.987 200 F HN 0.056 nan 8.300 nan 0.000 0.475 201 L N -0.157 121.127 121.223 0.100 0.000 2.141 201 L HA -0.131 4.184 4.340 -0.042 0.000 0.209 201 L C 2.773 179.595 176.870 -0.080 0.000 1.094 201 L CA 0.868 55.711 54.840 0.004 0.000 0.763 201 L CB -1.199 40.876 42.059 0.027 0.000 0.908 201 L HN 0.273 nan 8.230 nan 0.000 0.437 202 A N 0.643 123.412 122.820 -0.085 0.000 1.858 202 A HA -0.186 4.109 4.320 -0.042 0.000 0.216 202 A C 2.219 179.754 177.584 -0.082 0.000 1.190 202 A CA 1.585 53.581 52.037 -0.068 0.000 0.617 202 A CB -0.640 18.317 19.000 -0.072 0.000 0.827 202 A HN 0.322 nan 8.150 nan 0.000 0.443 203 I N 0.244 120.731 120.570 -0.138 0.000 2.286 203 I HA -0.196 3.949 4.170 -0.042 0.000 0.248 203 I C 2.315 178.335 176.117 -0.160 0.000 1.115 203 I CA 1.772 62.995 61.300 -0.128 0.000 1.392 203 I CB -0.243 37.651 38.000 -0.176 0.000 1.065 203 I HN 0.523 nan 8.210 nan 0.000 0.418 204 T N -3.148 111.237 114.554 -0.281 0.000 3.144 204 T HA 0.158 4.483 4.350 -0.042 0.000 0.249 204 T C 0.775 175.417 174.700 -0.097 0.000 1.089 204 T CA 0.262 62.215 62.100 -0.246 0.000 0.989 204 T CB 0.043 68.641 68.868 -0.451 0.000 0.992 204 T HN 0.214 nan 8.240 nan 0.000 0.540 205 S N 1.526 117.195 115.700 -0.051 0.000 3.698 205 S HA -0.132 4.313 4.470 -0.042 0.000 0.338 205 S C 0.524 175.184 174.600 0.100 0.000 1.089 205 S CA 0.483 58.700 58.200 0.029 0.000 0.991 205 S CB -1.458 61.765 63.200 0.039 0.000 0.909 205 S HN 0.686 nan 8.310 nan 0.000 0.485 206 Q N -0.644 119.175 119.800 0.031 0.000 2.165 206 Q HA 0.365 4.680 4.340 -0.042 0.000 0.245 206 Q C 1.371 177.279 176.000 -0.153 0.000 0.841 206 Q CA -0.192 55.575 55.803 -0.060 0.000 1.078 206 Q CB 0.078 28.785 28.738 -0.052 0.000 1.169 206 Q HN 0.596 nan 8.270 nan 0.000 0.475 207 L N 0.109 121.330 121.223 -0.004 0.000 2.362 207 L HA -0.173 4.142 4.340 -0.042 0.000 0.219 207 L C 2.011 178.882 176.870 0.002 0.000 1.134 207 L CA 1.227 56.065 54.840 -0.003 0.000 0.807 207 L CB -0.464 41.612 42.059 0.027 0.000 0.927 207 L HN 0.436 nan 8.230 nan 0.000 0.447 208 H N -1.712 117.375 119.070 0.028 0.000 2.545 208 H HA -0.096 4.435 4.556 -0.042 0.000 0.282 208 H C 1.706 177.056 175.328 0.037 0.000 1.020 208 H CA 0.557 56.622 56.048 0.028 0.000 1.243 208 H CB -0.272 29.503 29.762 0.023 0.000 1.377 208 H HN 0.402 nan 8.280 nan 0.000 0.581 209 Q N 0.960 120.545 119.800 -0.358 0.000 2.403 209 Q HA 0.144 4.459 4.340 -0.042 0.000 0.203 209 Q C -0.044 175.933 176.000 -0.038 0.000 0.932 209 Q CA 0.067 55.763 55.803 -0.178 0.000 0.945 209 Q CB 0.974 29.586 28.738 -0.210 0.000 1.045 209 Q HN 0.335 nan 8.270 nan 0.000 0.511 210 V N 2.721 122.633 119.914 -0.004 0.000 2.546 210 V HA 0.074 4.168 4.120 -0.042 0.000 0.284 210 V C 0.362 176.470 176.094 0.023 0.000 1.050 210 V CA -0.722 61.605 62.300 0.045 0.000 0.981 210 V CB 1.310 33.180 31.823 0.079 0.000 0.990 210 V HN 0.171 nan 8.190 nan 0.000 0.474 211 N N 3.195 121.899 118.700 0.006 0.000 2.508 211 N HA 0.089 4.804 4.740 -0.042 0.000 0.253 211 N C 1.097 176.635 175.510 0.046 0.000 1.145 211 N CA 0.332 53.394 53.050 0.021 0.000 0.973 211 N CB 0.998 39.487 38.487 0.004 0.000 1.305 211 N HN 0.642 nan 8.380 nan 0.000 0.506 212 S N 2.119 117.847 115.700 0.047 0.000 2.382 212 S HA -0.095 4.350 4.470 -0.042 0.000 0.228 212 S C 0.949 175.602 174.600 0.088 0.000 1.027 212 S CA 0.812 59.031 58.200 0.032 0.000 0.991 212 S CB 0.119 63.309 63.200 -0.017 0.000 0.823 212 S HN 0.590 nan 8.310 nan 0.000 0.469 213 D N 0.921 121.419 120.400 0.163 0.000 2.149 213 D HA -0.005 4.610 4.640 -0.042 0.000 0.201 213 D C 1.862 178.398 176.300 0.392 0.000 0.972 213 D CA 0.480 54.696 54.000 0.360 0.000 0.835 213 D CB -0.315 40.657 40.800 0.286 0.000 0.966 213 D HN 0.221 nan 8.370 nan 0.000 0.476 214 L N 0.591 121.962 121.223 0.246 0.000 2.023 214 L HA -0.055 4.260 4.340 -0.042 0.000 0.205 214 L C 2.086 179.142 176.870 0.311 0.000 1.073 214 L CA 1.221 56.220 54.840 0.266 0.000 0.745 214 L CB -0.749 41.388 42.059 0.131 0.000 0.900 214 L HN -0.016 nan 8.230 nan 0.000 0.435 215 L N -0.153 121.178 121.223 0.180 0.000 2.083 215 L HA -0.000 4.315 4.340 -0.042 0.000 0.209 215 L C 2.281 179.307 176.870 0.261 0.000 1.083 215 L CA 2.081 57.006 54.840 0.142 0.000 0.752 215 L CB -1.446 40.644 42.059 0.052 0.000 0.899 215 L HN 0.315 nan 8.230 nan 0.000 0.433 216 G N -1.449 107.531 108.800 0.300 0.000 2.422 216 G HA2 -0.351 3.584 3.960 -0.042 0.000 0.218 216 G HA3 -0.351 3.584 3.960 -0.042 0.000 0.218 216 G C 1.326 176.606 174.900 0.632 0.000 1.146 216 G CA 0.691 46.011 45.100 0.367 0.000 0.769 216 G HN 0.608 nan 8.290 nan 0.000 0.547 217 W N 0.411 121.978 121.300 0.444 0.000 2.354 217 W HA -0.027 4.607 4.660 -0.042 0.000 0.315 217 W C 2.262 178.869 176.519 0.147 0.000 1.206 217 W CA 1.078 58.539 57.345 0.193 0.000 1.290 217 W CB -0.776 28.728 29.460 0.074 0.000 1.152 217 W HN 0.219 nan 8.180 nan 0.000 0.489 218 W N 0.800 121.962 121.300 -0.230 0.000 2.321 218 W HA -0.246 4.387 4.660 -0.045 0.000 0.306 218 W C 2.242 178.572 176.519 -0.315 0.000 1.217 218 W CA 2.875 59.947 57.345 -0.455 0.000 1.257 218 W CB -0.581 28.711 29.460 -0.281 0.000 1.145 218 W HN -0.134 nan 8.180 nan 0.000 0.509 219 L N -0.029 121.300 121.223 0.177 0.000 2.056 219 L HA -0.236 4.079 4.340 -0.042 0.000 0.207 219 L C 2.753 179.567 176.870 -0.092 0.000 1.078 219 L CA 1.536 56.427 54.840 0.086 0.000 0.749 219 L CB -1.330 40.832 42.059 0.172 0.000 0.901 219 L HN 0.269 nan 8.230 nan 0.000 0.433 220 C N -1.391 117.894 119.300 -0.025 0.000 2.448 220 C HA 0.005 4.440 4.460 -0.042 0.000 0.280 220 C C 2.175 177.049 174.990 -0.193 0.000 1.398 220 C CA -0.227 58.767 59.018 -0.040 0.000 1.774 220 C CB -0.699 27.114 27.740 0.123 0.000 1.888 220 C HN 0.419 nan 8.230 nan 0.000 0.519 221 E N 1.026 120.998 120.200 -0.379 0.000 2.515 221 E HA -0.038 4.287 4.350 -0.042 0.000 0.201 221 E C 1.917 178.227 176.600 -0.483 0.000 1.071 221 E CA 0.283 56.398 56.400 -0.476 0.000 0.880 221 E CB -0.374 28.872 29.700 -0.756 0.000 0.828 221 E HN 0.647 nan 8.360 nan 0.000 0.540 222 R N 0.442 120.664 120.500 -0.464 0.000 2.235 222 R HA -0.006 4.309 4.340 -0.042 0.000 0.213 222 R C 1.091 177.205 176.300 -0.310 0.000 1.059 222 R CA 0.234 56.071 56.100 -0.439 0.000 0.997 222 R CB -0.364 29.699 30.300 -0.394 0.000 0.884 222 R HN 0.291 nan 8.270 nan 0.000 0.462 223 Q N 1.106 120.759 119.800 -0.244 0.000 2.295 223 Q HA 0.235 4.550 4.340 -0.042 0.000 0.259 223 Q C -0.661 175.225 176.000 -0.189 0.000 0.976 223 Q CA -0.131 55.552 55.803 -0.200 0.000 0.923 223 Q CB 0.608 29.263 28.738 -0.139 0.000 1.185 223 Q HN 0.077 nan 8.270 nan 0.000 0.410 224 L N 5.479 126.581 121.223 -0.202 0.000 2.431 224 L HA 0.317 4.632 4.340 -0.042 0.000 0.260 224 L C -1.584 175.218 176.870 -0.114 0.000 1.098 224 L CA -2.169 52.575 54.840 -0.159 0.000 0.800 224 L CB 0.494 42.453 42.059 -0.166 0.000 1.210 224 L HN 0.591 nan 8.230 nan 0.000 0.465 225 P HA -0.185 nan 4.420 nan 0.000 0.217 225 P C 1.479 178.767 177.300 -0.019 0.000 1.148 225 P CA 1.356 64.431 63.100 -0.042 0.000 0.828 225 P CB 0.101 31.784 31.700 -0.029 0.000 0.783 226 S N -2.042 113.649 115.700 -0.016 0.000 2.442 226 S HA 0.020 4.465 4.470 -0.042 0.000 0.236 226 S C 1.858 176.492 174.600 0.057 0.000 1.007 226 S CA 1.218 59.449 58.200 0.051 0.000 0.965 226 S CB -1.285 61.979 63.200 0.108 0.000 0.773 226 S HN 0.318 nan 8.310 nan 0.000 0.504 227 G N 0.264 109.027 108.800 -0.061 0.000 2.232 227 G HA2 -0.081 3.854 3.960 -0.042 0.000 0.226 227 G HA3 -0.081 3.854 3.960 -0.042 0.000 0.226 227 G C 0.420 175.170 174.900 -0.251 0.000 0.996 227 G CA -0.103 44.961 45.100 -0.061 0.000 0.626 227 G HN 1.101 nan 8.290 nan 0.000 0.509 228 G N -0.113 108.253 108.800 -0.723 0.000 2.572 228 G HA2 0.596 4.531 3.960 -0.042 0.000 0.261 228 G HA3 0.596 4.531 3.960 -0.042 0.000 0.261 228 G C 0.020 174.543 174.900 -0.630 0.000 1.197 228 G CA -0.459 43.806 45.100 -1.391 0.000 0.870 228 G HN 0.713 nan 8.290 nan 0.000 0.548 229 L N 1.204 122.168 121.223 -0.432 0.000 2.317 229 L HA 0.359 4.674 4.340 -0.042 0.000 0.281 229 L C -0.151 176.615 176.870 -0.173 0.000 1.024 229 L CA -1.206 53.497 54.840 -0.227 0.000 0.810 229 L CB 1.762 43.763 42.059 -0.096 0.000 1.240 229 L HN 0.713 nan 8.230 nan 0.000 0.427 230 N N 1.000 119.533 118.700 -0.279 0.000 2.491 230 N HA 0.334 5.049 4.740 -0.042 0.000 0.279 230 N C 0.628 175.660 175.510 -0.796 0.000 1.236 230 N CA -0.514 52.297 53.050 -0.398 0.000 0.982 230 N CB 0.963 39.258 38.487 -0.321 0.000 1.194 230 N HN 0.555 nan 8.380 nan 0.000 0.582 231 G N -1.977 106.079 108.800 -1.240 0.000 2.796 231 G HA2 0.149 4.084 3.960 -0.042 0.000 0.210 231 G HA3 0.149 4.084 3.960 -0.042 0.000 0.210 231 G C 0.101 174.596 174.900 -0.675 0.000 1.146 231 G CA -0.115 44.126 45.100 -1.431 0.000 0.779 231 G HN 0.864 nan 8.290 nan 0.000 0.535 232 R N -1.551 118.649 120.500 -0.500 0.000 2.741 232 R HA 0.378 4.693 4.340 -0.042 0.000 0.276 232 R C -3.543 172.570 176.300 -0.313 0.000 1.028 232 R CA -1.631 54.292 56.100 -0.295 0.000 0.865 232 R CB 0.159 30.452 30.300 -0.012 0.000 1.268 232 R HN -0.237 nan 8.270 nan 0.000 0.475 233 P HA 0.053 nan 4.420 nan 0.000 0.264 233 P C -0.773 176.433 177.300 -0.157 0.000 1.183 233 P CA 0.659 63.603 63.100 -0.259 0.000 0.763 233 P CB 0.377 31.970 31.700 -0.178 0.000 0.807 234 E N -1.000 119.106 120.200 -0.156 0.000 3.303 234 E HA -0.182 4.142 4.350 -0.042 0.000 0.302 234 E C -0.213 176.339 176.600 -0.080 0.000 0.902 234 E CA 1.092 57.434 56.400 -0.098 0.000 1.042 234 E CB -0.859 28.806 29.700 -0.059 0.000 1.528 234 E HN 0.380 nan 8.360 nan 0.000 0.424 235 K N -0.151 120.183 120.400 -0.110 0.000 2.306 235 K HA 0.418 4.713 4.320 -0.042 0.000 0.236 235 K C 0.150 176.707 176.600 -0.071 0.000 1.013 235 K CA -1.063 55.179 56.287 -0.074 0.000 0.857 235 K CB 1.020 33.470 32.500 -0.083 0.000 1.214 235 K HN -0.100 nan 8.250 nan 0.000 0.449 236 L N 3.207 124.422 121.223 -0.014 0.000 2.439 236 L HA 0.213 4.528 4.340 -0.042 0.000 0.269 236 L C -1.771 175.111 176.870 0.019 0.000 1.179 236 L CA -1.567 53.281 54.840 0.014 0.000 0.828 236 L CB -0.421 41.675 42.059 0.063 0.000 1.106 236 L HN 0.390 nan 8.230 nan 0.000 0.467 237 P HA 0.166 nan 4.420 nan 0.000 0.272 237 P C -1.026 176.396 177.300 0.202 0.000 1.240 237 P CA -0.271 62.818 63.100 -0.018 0.000 0.791 237 P CB 1.179 32.714 31.700 -0.276 0.000 0.978 238 D N 0.206 120.786 120.400 0.299 0.000 2.937 238 D HA 0.013 4.628 4.640 -0.042 0.000 0.215 238 D C 0.460 176.993 176.300 0.389 0.000 1.274 238 D CA -0.657 53.577 54.000 0.390 0.000 0.869 238 D CB 1.996 43.069 40.800 0.455 0.000 1.675 238 D HN -0.019 nan 8.370 nan 0.000 0.538 239 V N 3.281 123.429 119.914 0.390 0.000 2.490 239 V HA -0.232 3.862 4.120 -0.042 0.000 0.250 239 V C 2.425 178.624 176.094 0.175 0.000 1.061 239 V CA 2.405 64.914 62.300 0.348 0.000 1.064 239 V CB -0.439 31.534 31.823 0.249 0.000 0.670 239 V HN 0.847 nan 8.190 nan 0.000 0.461 240 C N -1.370 118.030 119.300 0.167 0.000 2.432 240 C HA -0.097 4.338 4.460 -0.042 0.000 0.282 240 C C 2.341 177.050 174.990 -0.468 0.000 1.388 240 C CA 0.248 59.124 59.018 -0.236 0.000 1.777 240 C CB -1.918 25.654 27.740 -0.281 0.000 1.882 240 C HN 0.597 nan 8.230 nan 0.000 0.520 241 Y N 1.931 122.272 120.300 0.068 0.000 2.352 241 Y HA -0.057 4.470 4.550 -0.038 0.000 0.292 241 Y C 3.009 178.871 175.900 -0.063 0.000 1.136 241 Y CA 1.274 59.412 58.100 0.063 0.000 1.227 241 Y CB -1.091 37.423 38.460 0.089 0.000 0.991 241 Y HN 0.436 nan 8.280 nan 0.000 0.545 242 S N 0.195 115.934 115.700 0.065 0.000 2.420 242 S HA -0.359 4.086 4.470 -0.042 0.000 0.278 242 S C 1.937 176.493 174.600 -0.074 0.000 1.111 242 S CA 2.348 60.555 58.200 0.011 0.000 1.315 242 S CB -0.920 62.294 63.200 0.023 0.000 1.226 242 S HN 0.757 nan 8.310 nan 0.000 0.444 243 W N 0.243 121.281 121.300 -0.436 0.000 2.378 243 W HA -0.130 4.507 4.660 -0.039 0.000 0.313 243 W C 2.078 178.264 176.519 -0.554 0.000 1.197 243 W CA 1.380 58.357 57.345 -0.613 0.000 1.304 243 W CB -0.940 27.924 29.460 -0.994 0.000 1.148 243 W HN 0.557 nan 8.180 nan 0.000 0.494 244 W N 0.532 121.610 121.300 -0.369 0.000 2.335 244 W HA -0.210 4.424 4.660 -0.044 0.000 0.311 244 W C 2.390 178.776 176.519 -0.221 0.000 1.213 244 W CA 1.132 58.256 57.345 -0.369 0.000 1.274 244 W CB -1.221 28.203 29.460 -0.059 0.000 1.148 244 W HN -0.348 nan 8.180 nan 0.000 0.498 245 V N 0.188 120.159 119.914 0.096 0.000 2.323 245 V HA -0.248 3.847 4.120 -0.042 0.000 0.244 245 V C 2.082 178.136 176.094 -0.067 0.000 1.041 245 V CA 1.293 63.624 62.300 0.052 0.000 1.025 245 V CB -0.922 30.932 31.823 0.052 0.000 0.656 245 V HN 0.061 nan 8.190 nan 0.000 0.451 246 L N 0.459 121.591 121.223 -0.153 0.000 2.027 246 L HA -0.065 4.250 4.340 -0.042 0.000 0.206 246 L C 2.617 179.321 176.870 -0.277 0.000 1.074 246 L CA 2.234 56.967 54.840 -0.177 0.000 0.745 246 L CB -1.178 40.788 42.059 -0.155 0.000 0.898 246 L HN 0.277 nan 8.230 nan 0.000 0.433 247 A N -1.413 121.072 122.820 -0.558 0.000 1.908 247 A HA -0.213 4.082 4.320 -0.042 0.000 0.218 247 A C 2.484 179.928 177.584 -0.233 0.000 1.181 247 A CA 2.135 53.805 52.037 -0.611 0.000 0.627 247 A CB -0.809 17.405 19.000 -1.309 0.000 0.818 247 A HN 0.441 nan 8.150 nan 0.000 0.445 248 S N -0.032 115.596 115.700 -0.120 0.000 2.356 248 S HA -0.106 4.339 4.470 -0.042 0.000 0.223 248 S C 1.846 176.413 174.600 -0.056 0.000 1.032 248 S CA 1.436 59.615 58.200 -0.035 0.000 1.005 248 S CB -0.514 62.708 63.200 0.036 0.000 0.867 248 S HN 0.500 nan 8.310 nan 0.000 0.449 249 L N 1.125 122.310 121.223 -0.063 0.000 2.012 249 L HA -0.189 4.125 4.340 -0.042 0.000 0.210 249 L C 2.588 179.400 176.870 -0.096 0.000 1.073 249 L CA 1.385 56.178 54.840 -0.077 0.000 0.748 249 L CB -0.456 41.565 42.059 -0.064 0.000 0.891 249 L HN 0.225 nan 8.230 nan 0.000 0.431 250 K N 0.962 121.306 120.400 -0.093 0.000 2.063 250 K HA -0.168 4.127 4.320 -0.042 0.000 0.208 250 K C 1.820 178.385 176.600 -0.059 0.000 1.048 250 K CA 1.659 57.903 56.287 -0.071 0.000 0.928 250 K CB -0.436 32.019 32.500 -0.075 0.000 0.713 250 K HN 0.211 nan 8.250 nan 0.000 0.442 251 I N 1.028 121.559 120.570 -0.065 0.000 2.264 251 I HA -0.228 3.917 4.170 -0.042 0.000 0.248 251 I C 1.872 177.961 176.117 -0.047 0.000 1.111 251 I CA 1.417 62.687 61.300 -0.050 0.000 1.382 251 I CB -0.284 37.676 38.000 -0.067 0.000 1.060 251 I HN 0.266 nan 8.210 nan 0.000 0.418 252 I N -2.051 118.482 120.570 -0.061 0.000 3.875 252 I HA 0.413 4.558 4.170 -0.042 0.000 0.329 252 I C 1.185 177.240 176.117 -0.103 0.000 1.295 252 I CA 0.376 61.637 61.300 -0.065 0.000 1.129 252 I CB -0.106 37.861 38.000 -0.055 0.000 1.008 252 I HN 0.221 nan 8.210 nan 0.000 0.413 253 G N 2.569 111.310 108.800 -0.099 0.000 2.160 253 G HA2 -0.234 3.701 3.960 -0.042 0.000 0.244 253 G HA3 -0.234 3.701 3.960 -0.042 0.000 0.244 253 G C 0.431 175.228 174.900 -0.172 0.000 1.022 253 G CA -0.082 44.958 45.100 -0.100 0.000 0.741 253 G HN 0.469 nan 8.290 nan 0.000 0.508 254 R N -0.851 119.485 120.500 -0.273 0.000 2.629 254 R HA 0.278 4.593 4.340 -0.042 0.000 0.408 254 R C 1.791 177.857 176.300 -0.391 0.000 1.057 254 R CA -0.150 55.574 56.100 -0.626 0.000 1.119 254 R CB -0.196 29.509 30.300 -0.991 0.000 1.403 254 R HN 0.396 nan 8.270 nan 0.000 0.576 255 L N 2.286 123.453 121.223 -0.094 0.000 2.187 255 L HA -0.159 4.156 4.340 -0.042 0.000 0.213 255 L C 2.144 179.048 176.870 0.058 0.000 1.100 255 L CA 1.946 56.779 54.840 -0.013 0.000 0.765 255 L CB -0.430 41.639 42.059 0.017 0.000 0.904 255 L HN 0.317 nan 8.230 nan 0.000 0.437 256 H N -3.959 115.108 119.070 -0.005 0.000 2.563 256 H HA -0.131 4.402 4.556 -0.038 0.000 0.272 256 H C 1.145 176.643 175.328 0.283 0.000 1.005 256 H CA 0.484 56.594 56.048 0.104 0.000 1.171 256 H CB -0.876 28.944 29.762 0.097 0.000 1.351 256 H HN 0.414 nan 8.280 nan 0.000 0.602 257 W N 0.928 122.015 121.300 -0.355 0.000 3.047 257 W HA 0.233 4.888 4.660 -0.009 0.000 0.250 257 W C 0.334 176.792 176.519 -0.102 0.000 1.314 257 W CA -0.834 56.366 57.345 -0.242 0.000 1.540 257 W CB -0.297 29.031 29.460 -0.220 0.000 1.127 257 W HN 0.062 nan 8.180 nan 0.000 0.679 258 I N 1.117 121.767 120.570 0.134 0.000 2.532 258 I HA -0.003 4.142 4.170 -0.042 0.000 0.292 258 I C 0.329 176.482 176.117 0.060 0.000 1.014 258 I CA -0.856 60.483 61.300 0.065 0.000 1.340 258 I CB 0.713 38.735 38.000 0.037 0.000 1.422 258 I HN -0.289 nan 8.210 nan 0.000 0.528 259 D N 5.875 126.294 120.400 0.032 0.000 2.352 259 D HA 0.054 4.668 4.640 -0.042 0.000 0.245 259 D C 1.146 177.470 176.300 0.040 0.000 1.224 259 D CA 0.017 54.038 54.000 0.035 0.000 0.879 259 D CB 0.532 41.343 40.800 0.018 0.000 1.057 259 D HN 0.535 nan 8.370 nan 0.000 0.491 260 R N 3.609 124.141 120.500 0.053 0.000 2.090 260 R HA -0.094 4.221 4.340 -0.042 0.000 0.228 260 R C 1.019 177.352 176.300 0.056 0.000 1.110 260 R CA 0.852 56.985 56.100 0.055 0.000 0.973 260 R CB 0.215 30.552 30.300 0.062 0.000 0.869 260 R HN 0.338 nan 8.270 nan 0.000 0.440 261 E N 1.129 121.360 120.200 0.053 0.000 2.072 261 E HA -0.135 4.190 4.350 -0.042 0.000 0.190 261 E C 1.861 178.498 176.600 0.062 0.000 0.982 261 E CA 1.075 57.507 56.400 0.054 0.000 0.803 261 E CB -0.056 29.672 29.700 0.046 0.000 0.755 261 E HN 0.401 nan 8.360 nan 0.000 0.453 262 K N 0.524 120.957 120.400 0.055 0.000 2.057 262 K HA -0.132 4.163 4.320 -0.042 0.000 0.207 262 K C 2.215 178.872 176.600 0.094 0.000 1.049 262 K CA 0.790 57.115 56.287 0.063 0.000 0.931 262 K CB -0.225 32.296 32.500 0.035 0.000 0.714 262 K HN -0.001 nan 8.250 nan 0.000 0.440 263 L N 1.713 122.981 121.223 0.075 0.000 2.056 263 L HA -0.141 4.174 4.340 -0.042 0.000 0.207 263 L C 2.395 179.362 176.870 0.162 0.000 1.078 263 L CA 1.575 56.476 54.840 0.102 0.000 0.749 263 L CB -0.483 41.606 42.059 0.050 0.000 0.901 263 L HN 0.061 nan 8.230 nan 0.000 0.433 264 R N -0.842 119.728 120.500 0.116 0.000 2.083 264 R HA -0.159 4.155 4.340 -0.042 0.000 0.237 264 R C 2.122 178.498 176.300 0.126 0.000 1.137 264 R CA 1.906 58.074 56.100 0.113 0.000 0.951 264 R CB -0.412 29.937 30.300 0.082 0.000 0.851 264 R HN 0.457 nan 8.270 nan 0.000 0.434 265 S N 0.375 116.145 115.700 0.117 0.000 2.382 265 S HA -0.152 4.293 4.470 -0.042 0.000 0.228 265 S C 1.412 176.088 174.600 0.126 0.000 1.027 265 S CA 1.383 59.644 58.200 0.102 0.000 0.991 265 S CB -0.391 62.862 63.200 0.089 0.000 0.823 265 S HN 0.438 nan 8.310 nan 0.000 0.469 266 F N 2.005 121.980 119.950 0.041 0.000 2.113 266 F HA -0.024 4.481 4.527 -0.037 0.000 0.297 266 F C 1.825 177.669 175.800 0.074 0.000 1.103 266 F CA 1.111 59.138 58.000 0.045 0.000 1.248 266 F CB -0.282 38.740 39.000 0.037 0.000 0.999 266 F HN 0.092 nan 8.300 nan 0.000 0.475 267 I N 0.278 120.987 120.570 0.231 0.000 2.163 267 I HA -0.344 3.801 4.170 -0.042 0.000 0.243 267 I C 2.323 178.547 176.117 0.177 0.000 1.085 267 I CA 1.436 62.848 61.300 0.186 0.000 1.347 267 I CB -0.606 37.505 38.000 0.185 0.000 1.044 267 I HN 0.178 nan 8.210 nan 0.000 0.408 268 L N 0.430 121.732 121.223 0.132 0.000 2.131 268 L HA -0.178 4.137 4.340 -0.042 0.000 0.210 268 L C 2.700 179.536 176.870 -0.058 0.000 1.092 268 L CA 1.098 55.985 54.840 0.078 0.000 0.759 268 L CB -0.715 41.381 42.059 0.063 0.000 0.903 268 L HN 0.252 nan 8.230 nan 0.000 0.435 269 A N -1.312 121.443 122.820 -0.108 0.000 2.121 269 A HA -0.164 4.131 4.320 -0.042 0.000 0.218 269 A C 2.189 179.634 177.584 -0.231 0.000 1.154 269 A CA 1.236 53.170 52.037 -0.173 0.000 0.679 269 A CB -0.833 18.049 19.000 -0.196 0.000 0.795 269 A HN 0.555 nan 8.150 nan 0.000 0.458 270 C N -0.207 118.952 119.300 -0.235 0.000 2.594 270 C HA 0.126 4.561 4.460 -0.042 0.000 0.265 270 C C 1.135 175.988 174.990 -0.228 0.000 1.351 270 C CA -0.529 58.372 59.018 -0.194 0.000 1.744 270 C CB -1.381 26.306 27.740 -0.089 0.000 1.890 270 C HN 0.600 nan 8.230 nan 0.000 0.551 271 Q N 1.658 121.211 119.800 -0.413 0.000 2.392 271 Q HA 0.095 4.410 4.340 -0.042 0.000 0.262 271 Q C -0.224 175.591 176.000 -0.309 0.000 1.003 271 Q CA 0.512 55.961 55.803 -0.589 0.000 0.888 271 Q CB 0.445 28.863 28.738 -0.533 0.000 1.260 271 Q HN 0.301 nan 8.270 nan 0.000 0.435 272 D N 1.250 121.487 120.400 -0.272 0.000 2.412 272 D HA 0.119 4.734 4.640 -0.042 0.000 0.224 272 D C 0.586 176.774 176.300 -0.188 0.000 1.093 272 D CA 0.099 53.983 54.000 -0.194 0.000 0.850 272 D CB 1.105 41.798 40.800 -0.179 0.000 1.046 272 D HN 0.739 nan 8.370 nan 0.000 0.507 273 E N 2.611 122.716 120.200 -0.158 0.000 2.338 273 E HA -0.115 4.210 4.350 -0.042 0.000 0.197 273 E C 1.514 178.040 176.600 -0.123 0.000 1.007 273 E CA 1.718 58.029 56.400 -0.148 0.000 0.849 273 E CB -0.641 28.990 29.700 -0.115 0.000 0.774 273 E HN 0.737 nan 8.360 nan 0.000 0.506 274 E N 0.214 120.352 120.200 -0.103 0.000 2.057 274 E HA -0.063 4.262 4.350 -0.042 0.000 0.190 274 E C 2.357 178.916 176.600 -0.069 0.000 0.969 274 E CA 1.759 58.114 56.400 -0.074 0.000 0.812 274 E CB -0.847 28.820 29.700 -0.054 0.000 0.777 274 E HN 0.731 nan 8.360 nan 0.000 0.455 275 T N -3.744 110.762 114.554 -0.080 0.000 3.057 275 T HA 0.435 4.760 4.350 -0.042 0.000 0.254 275 T C 1.479 176.132 174.700 -0.078 0.000 1.094 275 T CA 1.151 63.222 62.100 -0.049 0.000 1.088 275 T CB -0.029 68.813 68.868 -0.043 0.000 0.934 275 T HN 1.625 nan 8.240 nan 0.000 0.497 276 G N 0.329 109.026 108.800 -0.172 0.000 2.828 276 G HA2 0.368 4.303 3.960 -0.042 0.000 0.463 276 G HA3 0.368 4.303 3.960 -0.042 0.000 0.463 276 G C 0.243 174.949 174.900 -0.323 0.000 1.394 276 G CA -0.367 44.608 45.100 -0.208 0.000 0.862 276 G HN 1.998 nan 8.290 nan 0.000 0.540 277 G N -2.238 106.548 108.800 -0.024 0.000 2.781 277 G HA2 0.350 4.285 3.960 -0.042 0.000 0.683 277 G HA3 0.350 4.285 3.960 -0.042 0.000 0.683 277 G C -0.489 174.279 174.900 -0.221 0.000 1.390 277 G CA 0.224 45.174 45.100 -0.249 0.000 0.850 277 G HN 1.774 nan 8.290 nan 0.000 0.557 278 F N 0.416 120.252 119.950 -0.190 0.000 2.546 278 F HA 0.785 5.287 4.527 -0.042 0.000 0.320 278 F C 0.879 176.625 175.800 -0.091 0.000 1.076 278 F CA 0.156 58.072 58.000 -0.140 0.000 0.928 278 F CB 2.195 41.105 39.000 -0.150 0.000 1.189 278 F HN 0.939 nan 8.300 nan 0.000 0.465 279 A N 1.100 123.948 122.820 0.046 0.000 2.269 279 A HA 0.434 4.729 4.320 -0.042 0.000 0.327 279 A C 0.730 178.202 177.584 -0.187 0.000 1.112 279 A CA -0.371 51.630 52.037 -0.061 0.000 0.865 279 A CB 0.397 19.350 19.000 -0.079 0.000 1.227 279 A HN 0.780 nan 8.150 nan 0.000 0.498 280 D N -0.134 119.977 120.400 -0.483 0.000 2.149 280 D HA -0.133 4.482 4.640 -0.042 0.000 0.198 280 D C 0.640 176.902 176.300 -0.064 0.000 0.990 280 D CA 1.604 55.320 54.000 -0.472 0.000 0.839 280 D CB -0.101 40.443 40.800 -0.428 0.000 0.948 280 D HN 0.691 nan 8.370 nan 0.000 0.460 281 R N -1.413 119.050 120.500 -0.062 0.000 2.710 281 R HA 0.565 4.880 4.340 -0.042 0.000 0.270 281 R C -3.280 172.956 176.300 -0.106 0.000 1.021 281 R CA -1.944 54.135 56.100 -0.036 0.000 0.889 281 R CB 0.542 30.902 30.300 0.099 0.000 1.243 281 R HN -0.283 nan 8.270 nan 0.000 0.464 282 P HA 0.028 nan 4.420 nan 0.000 0.262 282 P C 0.560 177.809 177.300 -0.084 0.000 1.182 282 P CA 1.847 64.855 63.100 -0.155 0.000 0.761 282 P CB 0.637 32.237 31.700 -0.167 0.000 0.795 283 G N 1.754 110.506 108.800 -0.080 0.000 2.199 283 G HA2 -0.214 3.721 3.960 -0.042 0.000 0.254 283 G HA3 -0.214 3.721 3.960 -0.042 0.000 0.254 283 G C 0.203 175.080 174.900 -0.037 0.000 0.982 283 G CA -0.013 45.056 45.100 -0.052 0.000 0.632 283 G HN 0.492 nan 8.290 nan 0.000 0.529 284 D N -0.301 120.075 120.400 -0.040 0.000 2.411 284 D HA 0.587 5.202 4.640 -0.042 0.000 0.251 284 D C 0.847 177.134 176.300 -0.022 0.000 1.201 284 D CA -0.465 53.522 54.000 -0.022 0.000 0.996 284 D CB 0.416 41.202 40.800 -0.024 0.000 1.101 284 D HN 0.202 nan 8.370 nan 0.000 0.504 285 M N 0.806 120.410 119.600 0.007 0.000 2.228 285 M HA 0.131 4.586 4.480 -0.042 0.000 0.351 285 M C -0.701 175.615 176.300 0.027 0.000 1.233 285 M CA -0.055 55.261 55.300 0.026 0.000 1.129 285 M CB 0.814 33.456 32.600 0.069 0.000 1.604 285 M HN 0.006 nan 8.290 nan 0.000 0.457 286 V N 4.493 124.408 119.914 0.002 0.000 3.051 286 V HA 0.271 4.366 4.120 -0.042 0.000 0.306 286 V C -0.375 175.789 176.094 0.116 0.000 1.083 286 V CA 0.311 62.599 62.300 -0.021 0.000 1.104 286 V CB 1.281 32.965 31.823 -0.232 0.000 1.027 286 V HN 1.049 nan 8.190 nan 0.000 0.483 287 D N 2.120 122.631 120.400 0.185 0.000 2.623 287 D HA 0.394 5.009 4.640 -0.042 0.000 0.241 287 D C -2.643 173.808 176.300 0.252 0.000 1.241 287 D CA -1.315 52.859 54.000 0.291 0.000 0.788 287 D CB 1.671 42.653 40.800 0.304 0.000 1.413 287 D HN 0.144 nan 8.370 nan 0.000 0.429 288 P HA 0.000 nan 4.420 nan 0.000 0.220 288 P C 0.960 178.208 177.300 -0.086 0.000 1.148 288 P CA 0.519 63.620 63.100 0.002 0.000 0.803 288 P CB -0.010 31.544 31.700 -0.244 0.000 0.782 289 F N 0.078 119.844 119.950 -0.306 0.000 2.075 289 F HA -0.216 4.285 4.527 -0.043 0.000 0.297 289 F C 2.082 177.484 175.800 -0.665 0.000 1.113 289 F CA 1.834 59.333 58.000 -0.835 0.000 1.218 289 F CB -0.613 37.830 39.000 -0.930 0.000 0.984 289 F HN -0.021 nan 8.300 nan 0.000 0.472 290 H N -1.121 117.888 119.070 -0.102 0.000 2.495 290 H HA -0.041 4.489 4.556 -0.043 0.000 0.287 290 H C 2.129 177.283 175.328 -0.290 0.000 1.033 290 H CA 1.570 57.535 56.048 -0.139 0.000 1.307 290 H CB -0.342 29.467 29.762 0.079 0.000 1.401 290 H HN 0.218 nan 8.280 nan 0.000 0.555 291 T N 0.984 115.467 114.554 -0.120 0.000 2.708 291 T HA -0.150 4.175 4.350 -0.042 0.000 0.266 291 T C 2.013 176.397 174.700 -0.527 0.000 1.037 291 T CA 1.208 63.203 62.100 -0.176 0.000 1.146 291 T CB -0.323 68.589 68.868 0.073 0.000 0.865 291 T HN 0.145 nan 8.240 nan 0.000 0.435 292 L N 0.570 121.393 121.223 -0.668 0.000 2.017 292 L HA 0.016 4.331 4.340 -0.042 0.000 0.208 292 L C 1.913 178.147 176.870 -1.061 0.000 1.073 292 L CA 1.840 56.123 54.840 -0.928 0.000 0.745 292 L CB -0.913 40.390 42.059 -1.260 0.000 0.894 292 L HN 0.143 nan 8.230 nan 0.000 0.432 293 F N 0.101 119.551 119.950 -0.833 0.000 2.259 293 F HA 0.092 4.595 4.527 -0.040 0.000 0.298 293 F C 2.481 177.926 175.800 -0.591 0.000 1.088 293 F CA 0.843 58.359 58.000 -0.808 0.000 1.358 293 F CB -1.618 36.794 39.000 -0.982 0.000 1.040 293 F HN 0.171 nan 8.300 nan 0.000 0.505 294 G N 0.809 109.257 108.800 -0.587 0.000 2.459 294 G HA2 -0.212 3.722 3.960 -0.042 0.000 0.217 294 G HA3 -0.212 3.722 3.960 -0.042 0.000 0.217 294 G C 1.795 176.253 174.900 -0.736 0.000 1.183 294 G CA 0.937 45.530 45.100 -0.844 0.000 0.776 294 G HN 0.244 nan 8.290 nan 0.000 0.552 295 I N 1.520 121.614 120.570 -0.793 0.000 2.252 295 I HA -0.132 4.012 4.170 -0.042 0.000 0.245 295 I C 3.288 179.235 176.117 -0.283 0.000 1.102 295 I CA 1.280 62.311 61.300 -0.448 0.000 1.385 295 I CB -0.907 36.868 38.000 -0.375 0.000 1.064 295 I HN 0.278 nan 8.210 nan 0.000 0.414 296 A N 1.127 123.740 122.820 -0.346 0.000 1.902 296 A HA -0.093 4.202 4.320 -0.042 0.000 0.217 296 A C 2.484 180.110 177.584 0.070 0.000 1.181 296 A CA 1.779 53.680 52.037 -0.226 0.000 0.623 296 A CB -1.312 17.325 19.000 -0.604 0.000 0.818 296 A HN 0.429 nan 8.150 nan 0.000 0.443 297 G N -0.006 108.831 108.800 0.061 0.000 2.440 297 G HA2 -0.219 3.716 3.960 -0.042 0.000 0.218 297 G HA3 -0.219 3.716 3.960 -0.042 0.000 0.218 297 G C 1.544 176.470 174.900 0.043 0.000 1.154 297 G CA 1.149 46.306 45.100 0.095 0.000 0.767 297 G HN 0.443 nan 8.290 nan 0.000 0.552 298 L N 0.607 121.821 121.223 -0.015 0.000 2.083 298 L HA -0.067 4.248 4.340 -0.042 0.000 0.209 298 L C 3.112 179.999 176.870 0.029 0.000 1.083 298 L CA 1.227 56.074 54.840 0.010 0.000 0.752 298 L CB -0.345 41.714 42.059 0.000 0.000 0.899 298 L HN 0.370 nan 8.230 nan 0.000 0.433 299 S N 0.120 115.835 115.700 0.025 0.000 2.368 299 S HA -0.133 4.312 4.470 -0.042 0.000 0.224 299 S C 2.015 176.658 174.600 0.072 0.000 1.029 299 S CA 1.015 59.242 58.200 0.044 0.000 0.988 299 S CB -0.168 63.054 63.200 0.037 0.000 0.838 299 S HN 0.327 nan 8.310 nan 0.000 0.462 300 L N 0.853 122.138 121.223 0.104 0.000 2.131 300 L HA -0.027 4.288 4.340 -0.042 0.000 0.210 300 L C 2.001 178.904 176.870 0.056 0.000 1.092 300 L CA 1.005 55.898 54.840 0.089 0.000 0.759 300 L CB -0.397 41.710 42.059 0.079 0.000 0.903 300 L HN 0.379 nan 8.230 nan 0.000 0.435 301 L N -0.579 120.675 121.223 0.052 0.000 2.610 301 L HA 0.076 4.391 4.340 -0.042 0.000 0.232 301 L C 1.232 178.130 176.870 0.047 0.000 1.149 301 L CA 0.578 55.447 54.840 0.048 0.000 0.872 301 L CB -0.356 41.732 42.059 0.049 0.000 0.992 301 L HN 0.485 nan 8.230 nan 0.000 0.447 302 G N 0.547 109.375 108.800 0.047 0.000 2.141 302 G HA2 -0.248 3.687 3.960 -0.042 0.000 0.195 302 G HA3 -0.248 3.687 3.960 -0.042 0.000 0.195 302 G C -0.027 174.897 174.900 0.040 0.000 1.012 302 G CA -0.324 44.802 45.100 0.042 0.000 0.696 302 G HN 0.314 nan 8.290 nan 0.000 0.508 303 E N 0.540 120.764 120.200 0.041 0.000 2.265 303 E HA 0.541 4.866 4.350 -0.042 0.000 0.272 303 E C 1.523 178.145 176.600 0.036 0.000 1.067 303 E CA 1.156 57.580 56.400 0.040 0.000 0.900 303 E CB 0.381 30.106 29.700 0.041 0.000 1.017 303 E HN 0.656 nan 8.360 nan 0.000 0.431 304 E N 3.779 124.001 120.200 0.035 0.000 2.204 304 E HA -0.234 4.091 4.350 -0.042 0.000 0.194 304 E C 1.411 178.030 176.600 0.032 0.000 0.989 304 E CA 1.691 58.110 56.400 0.032 0.000 0.824 304 E CB -0.596 29.122 29.700 0.029 0.000 0.756 304 E HN 0.767 nan 8.360 nan 0.000 0.477 305 Q N -0.981 118.840 119.800 0.035 0.000 2.488 305 Q HA 0.236 4.551 4.340 -0.042 0.000 0.211 305 Q C 0.166 176.185 176.000 0.033 0.000 0.967 305 Q CA 0.205 56.029 55.803 0.036 0.000 0.926 305 Q CB 0.114 28.879 28.738 0.044 0.000 0.992 305 Q HN 0.554 nan 8.270 nan 0.000 0.506 306 I N 0.821 121.407 120.570 0.028 0.000 2.474 306 I HA 0.209 4.353 4.170 -0.042 0.000 0.294 306 I C -0.243 175.884 176.117 0.017 0.000 1.005 306 I CA -0.968 60.342 61.300 0.017 0.000 1.113 306 I CB 1.798 39.802 38.000 0.006 0.000 1.289 306 I HN -0.156 nan 8.210 nan 0.000 0.436 307 K N 5.564 125.971 120.400 0.011 0.000 2.469 307 K HA 0.139 4.434 4.320 -0.042 0.000 0.274 307 K C -2.343 174.273 176.600 0.027 0.000 0.983 307 K CA -1.221 55.077 56.287 0.018 0.000 0.974 307 K CB -0.055 32.452 32.500 0.013 0.000 0.913 307 K HN 0.227 nan 8.250 nan 0.000 0.493 308 P HA -0.071 nan 4.420 nan 0.000 0.264 308 P C -0.791 176.553 177.300 0.074 0.000 1.193 308 P CA -0.032 63.103 63.100 0.059 0.000 0.763 308 P CB 0.602 32.337 31.700 0.059 0.000 0.810 309 V N 3.446 123.424 119.914 0.106 0.000 2.483 309 V HA 0.337 4.432 4.120 -0.042 0.000 0.295 309 V C 0.117 176.351 176.094 0.233 0.000 1.035 309 V CA -0.566 61.821 62.300 0.146 0.000 0.896 309 V CB 1.706 33.609 31.823 0.133 0.000 0.986 309 V HN 0.588 nan 8.190 nan 0.000 0.447 310 S N 8.367 124.228 115.700 0.269 0.000 2.498 310 S HA 0.293 4.738 4.470 -0.042 0.000 0.281 310 S C -1.144 173.737 174.600 0.470 0.000 1.265 310 S CA -0.617 57.783 58.200 0.333 0.000 1.071 310 S CB 1.079 64.517 63.200 0.397 0.000 0.894 310 S HN 0.776 nan 8.310 nan 0.000 0.491 311 P HA -0.041 nan 4.420 nan 0.000 0.226 311 P C 1.287 178.782 177.300 0.324 0.000 1.153 311 P CA 0.549 63.787 63.100 0.231 0.000 0.777 311 P CB 0.070 31.780 31.700 0.017 0.000 0.794 312 V N -1.396 118.677 119.914 0.265 0.000 2.374 312 V HA -0.032 4.063 4.120 -0.042 0.000 0.241 312 V C 2.042 178.240 176.094 0.175 0.000 1.034 312 V CA 1.530 63.871 62.300 0.068 0.000 1.037 312 V CB -1.075 30.616 31.823 -0.220 0.000 0.682 312 V HN -0.072 nan 8.190 nan 0.000 0.463 313 F N -1.170 119.065 119.950 0.474 0.000 2.727 313 F HA 0.298 4.801 4.527 -0.041 0.000 0.302 313 F C 1.388 177.468 175.800 0.467 0.000 1.097 313 F CA 0.118 58.386 58.000 0.446 0.000 1.330 313 F CB -0.224 38.926 39.000 0.250 0.000 1.084 313 F HN 0.150 nan 8.300 nan 0.000 0.578 314 C N 2.312 122.001 119.300 0.648 0.000 3.744 314 C HA -0.236 4.199 4.460 -0.042 0.000 0.290 314 C C -0.009 175.114 174.990 0.222 0.000 1.385 314 C CA 0.146 59.335 59.018 0.286 0.000 2.099 314 C CB -2.385 25.409 27.740 0.091 0.000 1.359 314 C HN 0.459 nan 8.230 nan 0.000 0.629 315 M N 0.960 120.707 119.600 0.246 0.000 2.575 315 M HA 0.488 4.943 4.480 -0.042 0.000 0.284 315 M C -2.443 173.922 176.300 0.108 0.000 1.253 315 M CA -1.770 53.624 55.300 0.157 0.000 0.861 315 M CB 1.923 34.636 32.600 0.188 0.000 1.733 315 M HN -0.130 nan 8.290 nan 0.000 0.462 316 P HA -0.042 nan 4.420 nan 0.000 0.262 316 P C 0.006 177.347 177.300 0.069 0.000 1.182 316 P CA 0.320 63.446 63.100 0.043 0.000 0.761 316 P CB 0.438 32.145 31.700 0.013 0.000 0.795 317 E N 3.245 123.495 120.200 0.083 0.000 2.160 317 E HA -0.231 4.094 4.350 -0.042 0.000 0.195 317 E C 1.554 178.188 176.600 0.056 0.000 0.991 317 E CA 1.439 57.891 56.400 0.087 0.000 0.810 317 E CB -0.020 29.734 29.700 0.089 0.000 0.742 317 E HN 0.685 nan 8.360 nan 0.000 0.466 318 E N 0.354 120.580 120.200 0.042 0.000 2.153 318 E HA -0.118 4.207 4.350 -0.042 0.000 0.194 318 E C 2.142 178.755 176.600 0.021 0.000 0.988 318 E CA 1.086 57.504 56.400 0.031 0.000 0.811 318 E CB -0.335 29.382 29.700 0.028 0.000 0.746 318 E HN -0.012 nan 8.360 nan 0.000 0.466 319 V N 1.413 121.338 119.914 0.018 0.000 2.307 319 V HA -0.229 3.866 4.120 -0.042 0.000 0.245 319 V C 2.373 178.456 176.094 -0.019 0.000 1.045 319 V CA 1.595 63.896 62.300 0.001 0.000 1.024 319 V CB -0.369 31.452 31.823 -0.004 0.000 0.651 319 V HN 0.262 nan 8.190 nan 0.000 0.449 320 L N -0.418 120.795 121.223 -0.017 0.000 2.156 320 L HA -0.173 4.142 4.340 -0.042 0.000 0.208 320 L C 2.567 179.424 176.870 -0.021 0.000 1.095 320 L CA 1.487 56.295 54.840 -0.053 0.000 0.770 320 L CB -0.544 41.504 42.059 -0.018 0.000 0.914 320 L HN 0.388 nan 8.230 nan 0.000 0.439 321 Q N 0.335 120.140 119.800 0.009 0.000 2.084 321 Q HA -0.246 4.069 4.340 -0.042 0.000 0.202 321 Q C 2.418 178.420 176.000 0.004 0.000 0.978 321 Q CA 1.327 57.138 55.803 0.014 0.000 0.844 321 Q CB -0.030 28.722 28.738 0.024 0.000 0.898 321 Q HN 0.343 nan 8.270 nan 0.000 0.426 322 R N 0.486 120.986 120.500 0.001 0.000 2.096 322 R HA -0.120 4.195 4.340 -0.042 0.000 0.235 322 R C 1.929 178.224 176.300 -0.009 0.000 1.127 322 R CA 1.751 57.851 56.100 0.001 0.000 0.968 322 R CB -0.139 30.164 30.300 0.006 0.000 0.861 322 R HN 0.359 nan 8.270 nan 0.000 0.440 323 V N -1.791 118.106 119.914 -0.028 0.000 3.649 323 V HA 0.145 4.240 4.120 -0.042 0.000 0.275 323 V C 0.203 176.274 176.094 -0.038 0.000 1.281 323 V CA 0.560 62.836 62.300 -0.040 0.000 1.143 323 V CB -0.838 30.942 31.823 -0.072 0.000 0.892 323 V HN 0.401 nan 8.190 nan 0.000 0.441 324 N N -0.310 118.376 118.700 -0.024 0.000 2.738 324 N HA -0.186 4.529 4.740 -0.042 0.000 0.249 324 N C -0.487 175.016 175.510 -0.011 0.000 1.047 324 N CA 0.962 54.007 53.050 -0.009 0.000 0.707 324 N CB -1.072 37.414 38.487 -0.003 0.000 0.937 324 N HN 0.819 nan 8.380 nan 0.000 0.545 325 V N 0.557 120.454 119.914 -0.027 0.000 2.380 325 V HA 0.479 4.573 4.120 -0.042 0.000 0.272 325 V C -0.823 175.308 176.094 0.062 0.000 1.011 325 V CA -0.222 62.071 62.300 -0.011 0.000 0.826 325 V CB 1.167 32.919 31.823 -0.118 0.000 1.040 325 V HN 0.258 nan 8.190 nan 0.000 0.441 326 Q N 6.568 126.431 119.800 0.104 0.000 2.695 326 Q HA 0.442 4.757 4.340 -0.042 0.000 0.246 326 Q C -2.591 173.486 176.000 0.129 0.000 0.961 326 Q CA -1.547 54.342 55.803 0.144 0.000 0.708 326 Q CB 1.923 30.719 28.738 0.096 0.000 1.282 326 Q HN 0.623 nan 8.270 nan 0.000 0.482 327 P HA -0.062 nan 4.420 nan 0.000 0.267 327 P C -0.413 176.929 177.300 0.070 0.000 1.200 327 P CA 0.060 63.218 63.100 0.097 0.000 0.772 327 P CB 0.694 32.441 31.700 0.079 0.000 0.855 328 E N 1.455 121.683 120.200 0.048 0.000 2.373 328 E HA 0.178 4.503 4.350 -0.042 0.000 0.267 328 E C -0.033 176.585 176.600 0.030 0.000 1.032 328 E CA -0.232 56.190 56.400 0.038 0.000 0.889 328 E CB 0.472 30.191 29.700 0.031 0.000 0.984 328 E HN 0.343 nan 8.360 nan 0.000 0.425 329 L N 1.572 122.810 121.223 0.025 0.000 2.376 329 L HA 0.422 4.737 4.340 -0.042 0.000 0.267 329 L C 0.485 177.361 176.870 0.009 0.000 1.035 329 L CA -1.098 53.749 54.840 0.012 0.000 0.800 329 L CB 0.765 42.829 42.059 0.008 0.000 1.290 329 L HN 0.277 nan 8.230 nan 0.000 0.462 330 V N 0.000 119.913 119.914 -0.002 0.000 2.409 330 V HA 0.000 4.095 4.120 -0.042 0.000 0.244 330 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 330 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 330 V HN 0.000 nan 8.190 nan 0.000 0.556