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 3hxf_1_B DATA FIRST_RESID 5 DATA SEQUENCE QKDVTIKSDA PDTLLLEKHA DYIASYGSXX XXYEYCMSEY 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 0.000 175.981 176.000 -0.032 0.000 1.003 5 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 5 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 6 K N 1.861 122.241 120.400 -0.034 0.000 2.437 6 K HA 0.351 4.644 4.320 -0.046 0.000 0.277 6 K C -1.146 175.437 176.600 -0.028 0.000 1.073 6 K CA 0.826 57.099 56.287 -0.023 0.000 1.105 6 K CB 0.226 32.712 32.500 -0.023 0.000 0.881 6 K HN 0.562 nan 8.250 nan 0.000 0.475 7 D N 0.944 121.340 120.400 -0.007 0.000 2.665 7 D HA 0.238 4.850 4.640 -0.046 0.000 0.287 7 D C -1.288 175.035 176.300 0.039 0.000 1.266 7 D CA -0.607 53.393 54.000 0.001 0.000 0.830 7 D CB 1.462 42.255 40.800 -0.012 0.000 1.356 7 D HN 0.132 nan 8.370 nan 0.000 0.437 8 V N -1.263 118.700 119.914 0.082 0.000 2.973 8 V HA 0.871 4.964 4.120 -0.046 0.000 0.314 8 V C -0.154 175.997 176.094 0.094 0.000 1.066 8 V CA -0.228 62.137 62.300 0.108 0.000 1.021 8 V CB 1.486 33.419 31.823 0.185 0.000 1.076 8 V HN 0.538 nan 8.190 nan 0.000 0.462 9 T N 3.958 118.555 114.554 0.072 0.000 2.792 9 T HA 0.621 4.944 4.350 -0.046 0.000 0.280 9 T C -0.176 174.556 174.700 0.053 0.000 0.990 9 T CA -0.109 62.025 62.100 0.058 0.000 0.960 9 T CB 0.967 69.856 68.868 0.035 0.000 0.939 9 T HN 0.624 nan 8.240 nan 0.000 0.439 10 I N 2.797 123.402 120.570 0.058 0.000 2.441 10 I HA 0.401 4.543 4.170 -0.046 0.000 0.287 10 I C 1.046 177.172 176.117 0.015 0.000 1.049 10 I CA -0.576 60.743 61.300 0.032 0.000 1.381 10 I CB 0.525 38.550 38.000 0.042 0.000 1.409 10 I HN 0.634 nan 8.210 nan 0.000 0.523 11 K N 3.320 123.719 120.400 -0.001 0.000 2.295 11 K HA 0.184 4.476 4.320 -0.046 0.000 0.270 11 K C 1.097 177.694 176.600 -0.005 0.000 1.011 11 K CA 0.085 56.370 56.287 -0.004 0.000 0.953 11 K CB 0.356 32.849 32.500 -0.012 0.000 0.956 11 K HN 0.819 nan 8.250 nan 0.000 0.477 12 S N -0.011 115.687 115.700 -0.003 0.000 2.469 12 S HA -0.155 4.288 4.470 -0.046 0.000 0.238 12 S C 0.997 175.593 174.600 -0.008 0.000 0.998 12 S CA 1.390 59.589 58.200 -0.002 0.000 0.957 12 S CB -0.092 63.108 63.200 -0.000 0.000 0.764 12 S HN 0.872 nan 8.310 nan 0.000 0.514 13 D N 1.253 121.645 120.400 -0.013 0.000 2.363 13 D HA 0.294 4.906 4.640 -0.046 0.000 0.214 13 D C 0.636 176.918 176.300 -0.029 0.000 1.093 13 D CA 0.054 54.042 54.000 -0.019 0.000 0.837 13 D CB -0.097 40.691 40.800 -0.020 0.000 0.948 13 D HN 0.458 nan 8.370 nan 0.000 0.507 14 A N 2.074 124.875 122.820 -0.032 0.000 2.587 14 A HA 0.218 4.511 4.320 -0.046 0.000 0.233 14 A C -2.075 175.480 177.584 -0.049 0.000 1.049 14 A CA -0.596 51.412 52.037 -0.048 0.000 0.754 14 A CB -0.412 18.558 19.000 -0.050 0.000 0.977 14 A HN 0.110 nan 8.150 nan 0.000 0.509 15 P HA 0.098 nan 4.420 nan 0.000 0.266 15 P C -0.296 176.981 177.300 -0.038 0.000 1.193 15 P CA 0.477 63.540 63.100 -0.062 0.000 0.770 15 P CB 0.451 32.095 31.700 -0.094 0.000 0.836 16 D N -0.967 119.420 120.400 -0.023 0.000 2.602 16 D HA 0.099 4.711 4.640 -0.046 0.000 0.265 16 D C -0.437 175.869 176.300 0.009 0.000 1.454 16 D CA -0.089 53.910 54.000 -0.001 0.000 0.795 16 D CB -0.135 40.666 40.800 0.002 0.000 1.140 16 D HN 0.278 nan 8.370 nan 0.000 0.486 17 T N -0.068 114.488 114.554 0.003 0.000 2.896 17 T HA 0.518 4.841 4.350 -0.046 0.000 0.297 17 T C -1.702 173.010 174.700 0.020 0.000 1.108 17 T CA -0.767 61.340 62.100 0.012 0.000 1.004 17 T CB 1.462 70.328 68.868 -0.003 0.000 1.159 17 T HN 0.049 nan 8.240 nan 0.000 0.499 18 L N 4.456 125.706 121.223 0.046 0.000 2.290 18 L HA 0.567 4.880 4.340 -0.046 0.000 0.284 18 L C -0.599 176.297 176.870 0.042 0.000 1.078 18 L CA -0.078 54.816 54.840 0.089 0.000 0.815 18 L CB 0.394 42.526 42.059 0.121 0.000 1.162 18 L HN 0.649 nan 8.230 nan 0.000 0.435 19 L N 6.494 127.718 121.223 0.001 0.000 2.828 19 L HA 0.147 4.460 4.340 -0.046 0.000 0.233 19 L C 0.966 177.708 176.870 -0.213 0.000 1.250 19 L CA -0.477 54.251 54.840 -0.186 0.000 1.125 19 L CB 0.362 42.189 42.059 -0.387 0.000 1.432 19 L HN 0.655 nan 8.230 nan 0.000 0.444 20 L N 1.581 122.818 121.223 0.023 0.000 2.042 20 L HA -0.224 4.089 4.340 -0.046 0.000 0.210 20 L C 2.923 179.811 176.870 0.031 0.000 1.076 20 L CA 2.575 57.483 54.840 0.113 0.000 0.749 20 L CB -0.576 41.548 42.059 0.107 0.000 0.893 20 L HN 0.642 nan 8.230 nan 0.000 0.432 21 E N -0.550 119.636 120.200 -0.023 0.000 2.110 21 E HA -0.244 4.079 4.350 -0.046 0.000 0.193 21 E C 2.178 178.748 176.600 -0.050 0.000 0.988 21 E CA 1.614 58.001 56.400 -0.021 0.000 0.804 21 E CB -0.628 29.059 29.700 -0.021 0.000 0.745 21 E HN 0.532 nan 8.360 nan 0.000 0.458 22 K N -0.733 119.576 120.400 -0.151 0.000 2.097 22 K HA -0.109 4.183 4.320 -0.046 0.000 0.205 22 K C 2.130 178.671 176.600 -0.098 0.000 1.050 22 K CA 1.286 57.466 56.287 -0.179 0.000 0.938 22 K CB -0.161 32.139 32.500 -0.334 0.000 0.718 22 K HN 0.534 nan 8.250 nan 0.000 0.442 23 H N 0.243 119.339 119.070 0.044 0.000 2.363 23 H HA 0.031 4.560 4.556 -0.045 0.000 0.301 23 H C 2.105 177.516 175.328 0.140 0.000 1.074 23 H CA 1.223 57.337 56.048 0.111 0.000 1.354 23 H CB -0.233 29.602 29.762 0.120 0.000 1.397 23 H HN 0.207 nan 8.280 nan 0.000 0.516 24 A N 1.303 124.231 122.820 0.181 0.000 1.902 24 A HA -0.169 4.123 4.320 -0.046 0.000 0.217 24 A C 2.036 179.664 177.584 0.072 0.000 1.181 24 A CA 1.830 53.926 52.037 0.097 0.000 0.623 24 A CB -0.282 18.749 19.000 0.051 0.000 0.818 24 A HN 0.245 nan 8.150 nan 0.000 0.443 25 D N -1.663 118.782 120.400 0.074 0.000 2.117 25 D HA -0.162 4.451 4.640 -0.046 0.000 0.197 25 D C 1.663 178.022 176.300 0.099 0.000 0.987 25 D CA 1.590 55.626 54.000 0.060 0.000 0.829 25 D CB -0.454 40.372 40.800 0.044 0.000 0.961 25 D HN 0.610 nan 8.370 nan 0.000 0.460 26 Y N 1.309 121.637 120.300 0.048 0.000 2.145 26 Y HA -0.179 4.344 4.550 -0.045 0.000 0.286 26 Y C 2.050 178.024 175.900 0.124 0.000 1.145 26 Y CA 1.253 59.407 58.100 0.089 0.000 1.148 26 Y CB -0.244 38.287 38.460 0.118 0.000 0.981 26 Y HN -0.120 nan 8.280 nan 0.000 0.507 27 I N 0.488 121.034 120.570 -0.041 0.000 2.202 27 I HA -0.224 3.919 4.170 -0.046 0.000 0.242 27 I C 2.661 178.724 176.117 -0.090 0.000 1.091 27 I CA 1.466 62.682 61.300 -0.140 0.000 1.368 27 I CB -1.937 36.041 38.000 -0.036 0.000 1.058 27 I HN 0.362 nan 8.210 nan 0.000 0.410 28 A N 0.036 122.826 122.820 -0.049 0.000 1.972 28 A HA -0.147 4.146 4.320 -0.046 0.000 0.219 28 A C 2.456 180.004 177.584 -0.059 0.000 1.169 28 A CA 1.895 53.901 52.037 -0.052 0.000 0.635 28 A CB -0.561 18.409 19.000 -0.050 0.000 0.810 28 A HN 0.409 nan 8.150 nan 0.000 0.446 29 S N -2.186 113.474 115.700 -0.067 0.000 2.558 29 S HA 0.134 4.577 4.470 -0.046 0.000 0.217 29 S C 0.348 174.861 174.600 -0.145 0.000 0.975 29 S CA -0.460 57.686 58.200 -0.090 0.000 0.912 29 S CB -0.304 62.859 63.200 -0.062 0.000 0.776 29 S HN 0.579 nan 8.310 nan 0.000 0.526 30 Y N 2.302 122.432 120.300 -0.284 0.000 2.511 30 Y HA 0.353 4.876 4.550 -0.045 0.000 0.332 30 Y C 1.179 176.890 175.900 -0.314 0.000 1.177 30 Y CA 0.710 58.611 58.100 -0.333 0.000 1.422 30 Y CB 0.159 38.381 38.460 -0.397 0.000 1.271 30 Y HN 0.264 nan 8.280 nan 0.000 0.550 31 G N 3.589 111.760 108.800 -1.049 0.000 2.198 31 G HA2 -0.224 3.709 3.960 -0.046 0.000 0.257 31 G HA3 -0.224 3.709 3.960 -0.046 0.000 0.257 31 G C -0.132 174.355 174.900 -0.689 0.000 1.042 31 G CA 0.448 44.836 45.100 -1.185 0.000 0.791 31 G HN 1.156 nan 8.290 nan 0.000 0.502 38 E N 0.521 120.721 120.200 -0.000 0.000 2.516 38 E HA -0.043 4.280 4.350 -0.046 0.000 0.199 38 E C 1.195 177.847 176.600 0.086 0.000 1.069 38 E CA 1.191 57.571 56.400 -0.034 0.000 0.876 38 E CB -0.929 28.890 29.700 0.199 0.000 0.843 38 E HN 0.676 nan 8.360 nan 0.000 0.530 39 Y N -0.872 119.423 120.300 -0.009 0.000 2.343 39 Y HA 0.021 4.544 4.550 -0.046 0.000 0.294 39 Y C 2.399 178.289 175.900 -0.016 0.000 1.122 39 Y CA 1.178 59.292 58.100 0.023 0.000 1.173 39 Y CB -0.095 38.328 38.460 -0.062 0.000 1.077 39 Y HN 0.323 nan 8.280 nan 0.000 0.542 40 C N 0.394 119.687 119.300 -0.012 0.000 2.457 40 C HA -0.090 4.342 4.460 -0.046 0.000 0.278 40 C C 2.492 177.426 174.990 -0.095 0.000 1.309 40 C CA 0.517 59.490 59.018 -0.075 0.000 1.735 40 C CB -1.130 26.627 27.740 0.028 0.000 1.992 40 C HN 0.509 nan 8.230 nan 0.000 0.493 41 M N 2.436 121.943 119.600 -0.154 0.000 2.446 41 M HA -0.050 4.402 4.480 -0.046 0.000 0.263 41 M C 1.845 178.199 176.300 0.090 0.000 1.066 41 M CA 1.311 56.552 55.300 -0.098 0.000 1.087 41 M CB -1.371 31.058 32.600 -0.284 0.000 1.406 41 M HN 0.617 nan 8.290 nan 0.000 0.459 42 S N -1.722 113.967 115.700 -0.018 0.000 2.593 42 S HA 0.106 4.549 4.470 -0.046 0.000 0.236 42 S C 1.331 175.746 174.600 -0.308 0.000 0.991 42 S CA -0.294 57.837 58.200 -0.115 0.000 0.963 42 S CB -0.004 63.147 63.200 -0.083 0.000 0.865 42 S HN 0.517 nan 8.310 nan 0.000 0.488 43 E N 1.903 121.981 120.200 -0.203 0.000 2.160 43 E HA -0.269 4.054 4.350 -0.046 0.000 0.195 43 E C 1.602 178.020 176.600 -0.303 0.000 0.991 43 E CA 1.606 57.846 56.400 -0.266 0.000 0.810 43 E CB -0.423 29.186 29.700 -0.151 0.000 0.742 43 E HN 0.912 nan 8.360 nan 0.000 0.466 44 Y N 0.499 120.741 120.300 -0.096 0.000 2.569 44 Y HA -0.039 4.483 4.550 -0.046 0.000 0.293 44 Y C 1.304 177.080 175.900 -0.207 0.000 1.144 44 Y CA 0.721 58.794 58.100 -0.045 0.000 1.321 44 Y CB -0.316 38.208 38.460 0.106 0.000 0.982 44 Y HN 0.126 nan 8.280 nan 0.000 0.558 45 L N -2.154 118.547 121.223 -0.870 0.000 3.229 45 L HA 0.573 4.885 4.340 -0.046 0.000 0.286 45 L C 1.545 178.136 176.870 -0.464 0.000 1.239 45 L CA -0.404 54.072 54.840 -0.607 0.000 1.035 45 L CB -0.129 41.658 42.059 -0.453 0.000 1.408 45 L HN -0.097 nan 8.230 nan 0.000 0.593 46 R N 1.020 121.253 120.500 -0.446 0.000 2.096 46 R HA -0.175 4.138 4.340 -0.046 0.000 0.240 46 R C 1.964 178.158 176.300 -0.177 0.000 1.139 46 R CA 2.553 58.476 56.100 -0.295 0.000 0.952 46 R CB -0.526 29.627 30.300 -0.245 0.000 0.854 46 R HN 0.496 nan 8.270 nan 0.000 0.436 47 M N -0.056 119.489 119.600 -0.092 0.000 2.106 47 M HA -0.130 4.323 4.480 -0.046 0.000 0.259 47 M C 1.973 178.247 176.300 -0.044 0.000 1.068 47 M CA 2.065 57.402 55.300 0.061 0.000 1.100 47 M CB -0.330 32.312 32.600 0.071 0.000 1.351 47 M HN 0.193 nan 8.290 nan 0.000 0.404 48 S N -0.093 115.524 115.700 -0.137 0.000 2.368 48 S HA -0.022 4.420 4.470 -0.046 0.000 0.224 48 S C 1.972 175.797 174.600 -1.292 0.000 1.029 48 S CA 1.134 59.036 58.200 -0.496 0.000 0.988 48 S CB -1.151 61.874 63.200 -0.292 0.000 0.838 48 S HN 0.746 nan 8.310 nan 0.000 0.462 49 G N 1.555 109.749 108.800 -1.010 0.000 2.446 49 G HA2 -0.189 3.744 3.960 -0.046 0.000 0.217 49 G HA3 -0.189 3.744 3.960 -0.046 0.000 0.217 49 G C 1.453 176.163 174.900 -0.317 0.000 1.168 49 G CA 1.153 45.902 45.100 -0.585 0.000 0.771 49 G HN 0.426 nan 8.290 nan 0.000 0.551 50 V N 0.112 119.887 119.914 -0.232 0.000 2.343 50 V HA -0.195 3.897 4.120 -0.046 0.000 0.247 50 V C 2.316 178.342 176.094 -0.114 0.000 1.051 50 V CA 1.823 64.054 62.300 -0.116 0.000 1.036 50 V CB -0.762 31.040 31.823 -0.035 0.000 0.654 50 V HN 0.532 nan 8.190 nan 0.000 0.451 51 Y N -0.004 120.154 120.300 -0.236 0.000 2.165 51 Y HA -0.246 4.276 4.550 -0.046 0.000 0.286 51 Y C 2.226 178.041 175.900 -0.142 0.000 1.155 51 Y CA 1.580 59.564 58.100 -0.194 0.000 1.164 51 Y CB -0.464 37.886 38.460 -0.184 0.000 0.978 51 Y HN 0.262 nan 8.280 nan 0.000 0.513 52 W N 0.613 121.593 121.300 -0.533 0.000 2.355 52 W HA -0.018 4.615 4.660 -0.044 0.000 0.309 52 W C 2.756 178.947 176.519 -0.546 0.000 1.206 52 W CA 1.285 58.205 57.345 -0.709 0.000 1.284 52 W CB -1.520 27.670 29.460 -0.449 0.000 1.145 52 W HN 0.254 nan 8.180 nan 0.000 0.502 53 G N 0.649 109.354 108.800 -0.157 0.000 2.433 53 G HA2 -0.204 3.729 3.960 -0.046 0.000 0.216 53 G HA3 -0.204 3.729 3.960 -0.046 0.000 0.216 53 G C 1.698 176.492 174.900 -0.177 0.000 1.186 53 G CA 1.040 46.046 45.100 -0.156 0.000 0.779 53 G HN 0.151 nan 8.290 nan 0.000 0.543 54 L N 0.439 121.549 121.223 -0.189 0.000 2.046 54 L HA -0.091 4.222 4.340 -0.046 0.000 0.208 54 L C 3.184 179.915 176.870 -0.232 0.000 1.077 54 L CA 1.637 56.360 54.840 -0.194 0.000 0.747 54 L CB -0.877 41.056 42.059 -0.210 0.000 0.896 54 L HN 0.196 nan 8.230 nan 0.000 0.432 55 T N -0.841 113.522 114.554 -0.318 0.000 2.777 55 T HA -0.166 4.157 4.350 -0.046 0.000 0.266 55 T C 1.908 176.435 174.700 -0.288 0.000 1.040 55 T CA 1.241 63.151 62.100 -0.317 0.000 1.141 55 T CB -0.197 68.375 68.868 -0.494 0.000 0.868 55 T HN 0.121 nan 8.240 nan 0.000 0.444 56 V N 1.592 121.316 119.914 -0.318 0.000 2.427 56 V HA -0.127 3.965 4.120 -0.046 0.000 0.248 56 V C 2.261 178.266 176.094 -0.149 0.000 1.051 56 V CA 1.353 63.498 62.300 -0.258 0.000 1.048 56 V CB -0.475 31.181 31.823 -0.278 0.000 0.666 56 V HN 0.381 nan 8.190 nan 0.000 0.456 57 M N -0.426 119.095 119.600 -0.131 0.000 2.086 57 M HA -0.148 4.305 4.480 -0.046 0.000 0.261 57 M C 2.068 178.327 176.300 -0.067 0.000 1.067 57 M CA 2.186 57.436 55.300 -0.084 0.000 1.116 57 M CB -1.539 31.008 32.600 -0.089 0.000 1.348 57 M HN 0.404 nan 8.290 nan 0.000 0.407 58 D N 0.489 120.836 120.400 -0.088 0.000 2.117 58 D HA -0.093 4.519 4.640 -0.046 0.000 0.197 58 D C 2.177 178.450 176.300 -0.045 0.000 0.987 58 D CA 0.970 54.935 54.000 -0.059 0.000 0.829 58 D CB -0.095 40.654 40.800 -0.086 0.000 0.961 58 D HN 0.284 nan 8.370 nan 0.000 0.460 59 L N -0.421 120.757 121.223 -0.076 0.000 2.131 59 L HA -0.103 4.210 4.340 -0.046 0.000 0.210 59 L C 2.197 179.050 176.870 -0.028 0.000 1.092 59 L CA 0.767 55.571 54.840 -0.061 0.000 0.759 59 L CB -0.266 41.729 42.059 -0.108 0.000 0.903 59 L HN 0.138 nan 8.230 nan 0.000 0.435 60 M N -0.955 118.632 119.600 -0.022 0.000 2.563 60 M HA 0.171 4.624 4.480 -0.046 0.000 0.231 60 M C 1.290 177.609 176.300 0.031 0.000 1.136 60 M CA 0.587 55.895 55.300 0.014 0.000 1.026 60 M CB 0.247 32.864 32.600 0.028 0.000 1.597 60 M HN 0.355 nan 8.290 nan 0.000 0.495 61 G N 0.993 109.812 108.800 0.032 0.000 2.168 61 G HA2 -0.227 3.706 3.960 -0.046 0.000 0.257 61 G HA3 -0.227 3.706 3.960 -0.046 0.000 0.257 61 G C 0.427 175.402 174.900 0.124 0.000 0.997 61 G CA 0.148 45.289 45.100 0.067 0.000 0.708 61 G HN 0.513 nan 8.290 nan 0.000 0.520 62 Q N -0.902 118.934 119.800 0.060 0.000 2.175 62 Q HA 0.325 4.638 4.340 -0.046 0.000 0.225 62 Q C 2.108 178.025 176.000 -0.137 0.000 0.837 62 Q CA -0.288 55.497 55.803 -0.031 0.000 1.032 62 Q CB 0.324 29.021 28.738 -0.070 0.000 1.137 62 Q HN 0.509 nan 8.270 nan 0.000 0.483 63 L N 2.077 123.300 121.223 -0.001 0.000 2.127 63 L HA -0.197 4.116 4.340 -0.046 0.000 0.211 63 L C 2.381 179.259 176.870 0.014 0.000 1.089 63 L CA 2.024 56.864 54.840 -0.001 0.000 0.757 63 L CB -0.493 41.587 42.059 0.034 0.000 0.899 63 L HN 0.409 nan 8.230 nan 0.000 0.434 64 H N -0.956 118.149 119.070 0.058 0.000 2.518 64 H HA -0.102 4.426 4.556 -0.046 0.000 0.289 64 H C 1.803 177.157 175.328 0.045 0.000 1.051 64 H CA 1.136 57.220 56.048 0.060 0.000 1.280 64 H CB -0.502 29.285 29.762 0.041 0.000 1.380 64 H HN 0.403 nan 8.280 nan 0.000 0.566 65 R N -0.183 119.999 120.500 -0.529 0.000 2.316 65 R HA 0.080 4.392 4.340 -0.046 0.000 0.202 65 R C 0.400 176.637 176.300 -0.105 0.000 1.029 65 R CA 0.166 56.098 56.100 -0.281 0.000 1.018 65 R CB 0.177 30.290 30.300 -0.311 0.000 0.888 65 R HN 0.214 nan 8.270 nan 0.000 0.471 66 M N 0.054 119.625 119.600 -0.049 0.000 2.371 66 M HA 0.133 4.585 4.480 -0.046 0.000 0.301 66 M C 0.119 176.448 176.300 0.048 0.000 1.173 66 M CA -0.876 54.430 55.300 0.011 0.000 1.020 66 M CB 0.492 33.118 32.600 0.043 0.000 1.490 66 M HN -0.199 nan 8.290 nan 0.000 0.485 67 N N 1.745 120.471 118.700 0.044 0.000 2.678 67 N HA 0.098 4.810 4.740 -0.046 0.000 0.231 67 N C 0.543 176.057 175.510 0.005 0.000 1.038 67 N CA 0.078 53.137 53.050 0.015 0.000 0.932 67 N CB 0.663 39.146 38.487 -0.006 0.000 1.176 67 N HN 0.625 nan 8.380 nan 0.000 0.511 68 K N 2.374 122.733 120.400 -0.067 0.000 2.009 68 K HA -0.184 4.109 4.320 -0.046 0.000 0.210 68 K C 1.375 177.824 176.600 -0.253 0.000 1.049 68 K CA 1.445 57.520 56.287 -0.353 0.000 0.929 68 K CB 0.061 32.188 32.500 -0.620 0.000 0.714 68 K HN 0.558 nan 8.250 nan 0.000 0.440 69 E N 0.475 120.581 120.200 -0.157 0.000 2.110 69 E HA -0.251 4.071 4.350 -0.046 0.000 0.193 69 E C 1.965 178.541 176.600 -0.041 0.000 0.988 69 E CA 1.362 57.702 56.400 -0.099 0.000 0.804 69 E CB 0.008 29.666 29.700 -0.069 0.000 0.745 69 E HN 0.428 nan 8.360 nan 0.000 0.458 70 E N 0.258 120.444 120.200 -0.023 0.000 2.077 70 E HA -0.198 4.124 4.350 -0.046 0.000 0.193 70 E C 2.087 178.721 176.600 0.056 0.000 0.989 70 E CA 1.314 57.719 56.400 0.008 0.000 0.800 70 E CB -0.073 29.621 29.700 -0.010 0.000 0.746 70 E HN 0.379 nan 8.360 nan 0.000 0.452 71 I N 0.791 121.398 120.570 0.062 0.000 2.353 71 I HA -0.255 3.888 4.170 -0.046 0.000 0.248 71 I C 2.296 178.532 176.117 0.198 0.000 1.119 71 I CA 0.636 62.034 61.300 0.164 0.000 1.417 71 I CB -0.114 38.017 38.000 0.218 0.000 1.078 71 I HN 0.192 nan 8.210 nan 0.000 0.421 72 L N -0.210 121.064 121.223 0.085 0.000 2.046 72 L HA -0.198 4.114 4.340 -0.046 0.000 0.208 72 L C 2.609 179.516 176.870 0.063 0.000 1.077 72 L CA 1.048 55.923 54.840 0.059 0.000 0.747 72 L CB -0.715 41.331 42.059 -0.022 0.000 0.896 72 L HN 0.097 nan 8.230 nan 0.000 0.432 73 V N -0.237 119.716 119.914 0.066 0.000 2.343 73 V HA -0.314 3.778 4.120 -0.046 0.000 0.247 73 V C 2.280 178.432 176.094 0.096 0.000 1.051 73 V CA 1.955 64.291 62.300 0.060 0.000 1.036 73 V CB -0.607 31.247 31.823 0.051 0.000 0.654 73 V HN 0.364 nan 8.190 nan 0.000 0.451 74 F N 0.637 120.579 119.950 -0.013 0.000 2.126 74 F HA -0.207 4.293 4.527 -0.046 0.000 0.299 74 F C 2.083 177.871 175.800 -0.019 0.000 1.096 74 F CA 1.759 59.748 58.000 -0.018 0.000 1.255 74 F CB -0.275 38.716 39.000 -0.014 0.000 0.997 74 F HN 0.072 nan 8.300 nan 0.000 0.479 75 I N 0.384 120.915 120.570 -0.066 0.000 2.179 75 I HA -0.315 3.828 4.170 -0.046 0.000 0.242 75 I C 2.593 178.605 176.117 -0.175 0.000 1.088 75 I CA 1.703 62.892 61.300 -0.184 0.000 1.357 75 I CB -0.626 37.374 38.000 -0.001 0.000 1.051 75 I HN 0.125 nan 8.210 nan 0.000 0.409 76 K N 0.831 121.176 120.400 -0.091 0.000 2.063 76 K HA -0.181 4.111 4.320 -0.046 0.000 0.208 76 K C 2.163 178.688 176.600 -0.125 0.000 1.048 76 K CA 1.800 58.037 56.287 -0.082 0.000 0.928 76 K CB -0.018 32.458 32.500 -0.041 0.000 0.713 76 K HN 0.159 nan 8.250 nan 0.000 0.442 77 S N -0.073 115.540 115.700 -0.145 0.000 2.469 77 S HA -0.110 4.333 4.470 -0.046 0.000 0.238 77 S C 1.586 176.038 174.600 -0.247 0.000 0.998 77 S CA 0.902 59.001 58.200 -0.168 0.000 0.957 77 S CB -0.115 63.014 63.200 -0.119 0.000 0.764 77 S HN 0.429 nan 8.310 nan 0.000 0.514 78 C N 0.967 120.079 119.300 -0.313 0.000 2.791 78 C HA 0.273 4.706 4.460 -0.046 0.000 0.270 78 C C 1.020 175.944 174.990 -0.109 0.000 1.257 78 C CA -0.689 58.165 59.018 -0.273 0.000 1.699 78 C CB -1.146 26.323 27.740 -0.451 0.000 1.904 78 C HN 0.558 nan 8.230 nan 0.000 0.603 79 Q N 1.489 121.207 119.800 -0.136 0.000 2.295 79 Q HA 0.151 4.464 4.340 -0.046 0.000 0.259 79 Q C -0.139 175.789 176.000 -0.119 0.000 0.976 79 Q CA 0.220 55.979 55.803 -0.074 0.000 0.923 79 Q CB 0.436 29.126 28.738 -0.081 0.000 1.185 79 Q HN 0.634 nan 8.270 nan 0.000 0.410 80 H N 2.252 121.239 119.070 -0.138 0.000 2.505 80 H HA 0.098 4.627 4.556 -0.045 0.000 0.358 80 H C 1.013 176.290 175.328 -0.087 0.000 1.304 80 H CA 0.401 56.386 56.048 -0.104 0.000 1.393 80 H CB 1.123 30.820 29.762 -0.108 0.000 1.591 80 H HN 0.918 nan 8.280 nan 0.000 0.595 81 E N 0.320 120.548 120.200 0.047 0.000 2.204 81 E HA -0.126 4.197 4.350 -0.046 0.000 0.194 81 E C 2.117 178.733 176.600 0.027 0.000 0.989 81 E CA 1.301 57.712 56.400 0.017 0.000 0.824 81 E CB -1.228 28.481 29.700 0.014 0.000 0.756 81 E HN 0.712 nan 8.360 nan 0.000 0.477 82 C N -2.326 116.999 119.300 0.042 0.000 2.472 82 C HA 0.543 4.975 4.460 -0.046 0.000 0.278 82 C C 2.485 177.502 174.990 0.045 0.000 1.447 82 C CA 0.382 59.435 59.018 0.057 0.000 1.773 82 C CB -0.655 27.139 27.740 0.089 0.000 1.793 82 C HN 1.233 nan 8.230 nan 0.000 0.544 83 G N -0.118 108.657 108.800 -0.041 0.000 2.254 83 G HA2 0.051 3.984 3.960 -0.046 0.000 0.225 83 G HA3 0.051 3.984 3.960 -0.046 0.000 0.225 83 G C 0.477 175.220 174.900 -0.261 0.000 1.003 83 G CA 0.094 45.157 45.100 -0.062 0.000 0.622 83 G HN 1.192 nan 8.290 nan 0.000 0.507 84 G N -0.541 107.821 108.800 -0.731 0.000 2.572 84 G HA2 0.603 4.536 3.960 -0.046 0.000 0.261 84 G HA3 0.603 4.536 3.960 -0.046 0.000 0.261 84 G C -0.243 174.385 174.900 -0.455 0.000 1.197 84 G CA 0.344 44.696 45.100 -1.247 0.000 0.870 84 G HN 1.034 nan 8.290 nan 0.000 0.548 85 V N 0.740 120.483 119.914 -0.285 0.000 2.495 85 V HA 0.511 4.603 4.120 -0.046 0.000 0.298 85 V C 0.487 176.591 176.094 0.015 0.000 1.031 85 V CA -0.710 61.549 62.300 -0.068 0.000 0.871 85 V CB 1.363 33.160 31.823 -0.044 0.000 0.988 85 V HN 1.041 nan 8.190 nan 0.000 0.432 86 S N 3.464 119.191 115.700 0.045 0.000 2.693 86 S HA 0.655 5.097 4.470 -0.046 0.000 0.276 86 S C 1.205 175.740 174.600 -0.107 0.000 1.192 86 S CA 0.036 58.263 58.200 0.044 0.000 0.994 86 S CB 1.747 65.008 63.200 0.102 0.000 1.012 86 S HN 1.057 nan 8.310 nan 0.000 0.550 87 A N 0.510 123.088 122.820 -0.402 0.000 2.015 87 A HA 0.335 4.627 4.320 -0.046 0.000 0.219 87 A C 1.211 178.546 177.584 -0.414 0.000 1.163 87 A CA 1.090 52.657 52.037 -0.783 0.000 0.646 87 A CB -0.584 17.608 19.000 -1.347 0.000 0.806 87 A HN 0.908 nan 8.150 nan 0.000 0.448 88 S N -2.580 112.886 115.700 -0.390 0.000 2.611 88 S HA 0.520 4.963 4.470 -0.046 0.000 0.268 88 S C -1.112 173.399 174.600 -0.148 0.000 1.156 88 S CA -0.784 57.258 58.200 -0.263 0.000 0.817 88 S CB 0.488 63.378 63.200 -0.517 0.000 1.122 88 S HN 0.251 nan 8.310 nan 0.000 0.466 89 I N 2.729 123.285 120.570 -0.023 0.000 2.598 89 I HA 0.353 4.495 4.170 -0.046 0.000 0.284 89 I C 1.595 177.799 176.117 0.146 0.000 1.140 89 I CA 1.420 62.730 61.300 0.017 0.000 1.420 89 I CB 0.267 38.287 38.000 0.034 0.000 1.387 89 I HN 1.057 nan 8.210 nan 0.000 0.553 90 G N 4.019 112.906 108.800 0.145 0.000 2.225 90 G HA2 -0.225 3.708 3.960 -0.046 0.000 0.254 90 G HA3 -0.225 3.708 3.960 -0.046 0.000 0.254 90 G C 0.365 175.418 174.900 0.255 0.000 0.988 90 G CA -0.311 44.901 45.100 0.187 0.000 0.625 90 G HN 0.705 nan 8.290 nan 0.000 0.527 91 H N 0.641 119.764 119.070 0.089 0.000 2.534 91 H HA 0.395 4.924 4.556 -0.046 0.000 0.364 91 H C -0.446 174.917 175.328 0.059 0.000 1.328 91 H CA -0.176 55.910 56.048 0.064 0.000 1.415 91 H CB 0.646 30.410 29.762 0.005 0.000 1.573 91 H HN 0.180 nan 8.280 nan 0.000 0.601 92 D N 1.736 122.208 120.400 0.119 0.000 2.225 92 D HA 0.173 4.786 4.640 -0.046 0.000 0.249 92 D C -2.104 174.146 176.300 -0.083 0.000 1.052 92 D CA -1.626 52.345 54.000 -0.048 0.000 0.909 92 D CB 0.980 41.834 40.800 0.090 0.000 1.186 92 D HN 0.265 nan 8.370 nan 0.000 0.431 93 P HA 0.119 nan 4.420 nan 0.000 0.271 93 P C -0.885 176.493 177.300 0.131 0.000 1.218 93 P CA 0.143 63.125 63.100 -0.198 0.000 0.780 93 P CB 0.738 32.147 31.700 -0.485 0.000 0.901 94 H N 0.542 119.682 119.070 0.116 0.000 3.012 94 H HA 0.278 4.806 4.556 -0.046 0.000 0.367 94 H C 0.926 176.300 175.328 0.077 0.000 1.211 94 H CA -0.735 55.387 56.048 0.123 0.000 1.139 94 H CB 1.157 30.984 29.762 0.109 0.000 1.838 94 H HN 0.125 nan 8.280 nan 0.000 0.550 95 L N 2.771 123.941 121.223 -0.089 0.000 2.127 95 L HA -0.174 4.139 4.340 -0.046 0.000 0.211 95 L C 1.827 178.735 176.870 0.063 0.000 1.089 95 L CA 1.131 55.973 54.840 0.002 0.000 0.757 95 L CB -0.281 41.661 42.059 -0.195 0.000 0.899 95 L HN 0.695 nan 8.230 nan 0.000 0.434 96 L N -1.681 119.619 121.223 0.128 0.000 2.017 96 L HA -0.258 4.055 4.340 -0.046 0.000 0.208 96 L C 2.390 179.079 176.870 -0.301 0.000 1.073 96 L CA 1.489 56.226 54.840 -0.171 0.000 0.745 96 L CB -0.550 41.188 42.059 -0.536 0.000 0.894 96 L HN 0.211 nan 8.230 nan 0.000 0.432 97 Y N -1.055 119.322 120.300 0.129 0.000 2.420 97 Y HA -0.066 4.457 4.550 -0.045 0.000 0.292 97 Y C 2.739 178.643 175.900 0.007 0.000 1.119 97 Y CA 0.715 58.837 58.100 0.036 0.000 1.229 97 Y CB -1.262 37.205 38.460 0.013 0.000 1.026 97 Y HN 0.073 nan 8.280 nan 0.000 0.554 98 T N 0.930 115.547 114.554 0.106 0.000 2.746 98 T HA -0.184 4.138 4.350 -0.046 0.000 0.267 98 T C 2.005 176.712 174.700 0.011 0.000 1.039 98 T CA 1.434 63.563 62.100 0.047 0.000 1.142 98 T CB -0.625 68.288 68.868 0.075 0.000 0.866 98 T HN 0.195 nan 8.240 nan 0.000 0.444 99 L N 1.448 122.669 121.223 -0.004 0.000 1.989 99 L HA -0.081 4.231 4.340 -0.046 0.000 0.211 99 L C 2.481 179.291 176.870 -0.101 0.000 1.071 99 L CA 1.826 56.638 54.840 -0.047 0.000 0.749 99 L CB -1.119 40.920 42.059 -0.032 0.000 0.890 99 L HN 0.106 nan 8.230 nan 0.000 0.431 100 S N -0.053 115.588 115.700 -0.099 0.000 2.365 100 S HA -0.238 4.204 4.470 -0.046 0.000 0.225 100 S C 2.088 176.649 174.600 -0.065 0.000 1.039 100 S CA 1.342 59.441 58.200 -0.168 0.000 1.033 100 S CB -0.789 62.411 63.200 -0.001 0.000 0.887 100 S HN 0.717 nan 8.310 nan 0.000 0.447 101 A N 0.898 123.718 122.820 0.000 0.000 1.902 101 A HA -0.058 4.234 4.320 -0.046 0.000 0.217 101 A C 2.341 179.920 177.584 -0.007 0.000 1.181 101 A CA 1.625 53.670 52.037 0.013 0.000 0.623 101 A CB -0.854 18.147 19.000 0.001 0.000 0.818 101 A HN 0.361 nan 8.150 nan 0.000 0.443 102 V N -0.189 119.704 119.914 -0.034 0.000 2.515 102 V HA -0.273 3.820 4.120 -0.046 0.000 0.250 102 V C 2.588 178.649 176.094 -0.054 0.000 1.058 102 V CA 2.081 64.353 62.300 -0.047 0.000 1.064 102 V CB -0.837 30.954 31.823 -0.055 0.000 0.675 102 V HN 0.627 nan 8.190 nan 0.000 0.461 103 Q N -0.384 119.368 119.800 -0.080 0.000 2.050 103 Q HA -0.161 4.151 4.340 -0.046 0.000 0.202 103 Q C 2.276 178.280 176.000 0.007 0.000 0.980 103 Q CA 1.836 57.597 55.803 -0.069 0.000 0.840 103 Q CB -0.228 28.359 28.738 -0.252 0.000 0.898 103 Q HN 0.571 nan 8.270 nan 0.000 0.424 104 I N 0.628 121.218 120.570 0.034 0.000 2.127 104 I HA -0.326 3.817 4.170 -0.046 0.000 0.241 104 I C 2.170 178.303 176.117 0.027 0.000 1.075 104 I CA 1.223 62.544 61.300 0.034 0.000 1.334 104 I CB -0.319 37.736 38.000 0.092 0.000 1.040 104 I HN 0.212 nan 8.210 nan 0.000 0.405 105 L N -0.056 121.204 121.223 0.062 0.000 2.079 105 L HA -0.224 4.089 4.340 -0.046 0.000 0.210 105 L C 2.585 179.481 176.870 0.044 0.000 1.081 105 L CA 1.522 56.409 54.840 0.079 0.000 0.752 105 L CB -1.033 41.042 42.059 0.026 0.000 0.896 105 L HN 0.309 nan 8.230 nan 0.000 0.433 106 T N 0.171 114.719 114.554 -0.009 0.000 2.777 106 T HA -0.111 4.212 4.350 -0.046 0.000 0.266 106 T C 1.996 176.685 174.700 -0.018 0.000 1.040 106 T CA 1.032 63.112 62.100 -0.033 0.000 1.141 106 T CB -0.213 68.609 68.868 -0.077 0.000 0.868 106 T HN 0.194 nan 8.240 nan 0.000 0.444 107 L N -0.371 120.824 121.223 -0.046 0.000 2.079 107 L HA -0.119 4.193 4.340 -0.046 0.000 0.210 107 L C 1.973 178.817 176.870 -0.044 0.000 1.081 107 L CA 1.379 56.158 54.840 -0.102 0.000 0.752 107 L CB -0.499 41.409 42.059 -0.252 0.000 0.896 107 L HN 0.280 nan 8.230 nan 0.000 0.433 108 Y N -0.718 119.590 120.300 0.014 0.000 2.461 108 Y HA 0.019 4.542 4.550 -0.045 0.000 0.277 108 Y C 0.638 176.542 175.900 0.007 0.000 1.182 108 Y CA -0.729 57.379 58.100 0.013 0.000 1.276 108 Y CB -0.764 37.707 38.460 0.018 0.000 1.087 108 Y HN 0.161 nan 8.280 nan 0.000 0.519 109 D N 0.169 120.653 120.400 0.140 0.000 2.704 109 D HA -0.207 4.406 4.640 -0.046 0.000 0.232 109 D C -0.153 176.190 176.300 0.072 0.000 1.183 109 D CA 0.985 55.030 54.000 0.076 0.000 0.647 109 D CB -0.979 39.860 40.800 0.065 0.000 1.013 109 D HN 0.180 nan 8.370 nan 0.000 0.415 110 S N 0.065 115.808 115.700 0.072 0.000 2.977 110 S HA 0.186 4.629 4.470 -0.046 0.000 0.250 110 S C 1.628 176.230 174.600 0.003 0.000 1.005 110 S CA -0.675 57.556 58.200 0.052 0.000 1.081 110 S CB 0.327 63.567 63.200 0.067 0.000 1.018 110 S HN 0.274 nan 8.310 nan 0.000 0.539 111 I N 1.907 122.434 120.570 -0.072 0.000 2.335 111 I HA -0.169 3.974 4.170 -0.046 0.000 0.251 111 I C 1.759 177.702 176.117 -0.290 0.000 1.129 111 I CA 1.655 62.827 61.300 -0.214 0.000 1.402 111 I CB -0.672 37.129 38.000 -0.331 0.000 1.069 111 I HN 0.464 nan 8.210 nan 0.000 0.424 112 H N -0.350 118.724 119.070 0.007 0.000 2.547 112 H HA 0.126 4.655 4.556 -0.045 0.000 0.266 112 H C 2.222 177.549 175.328 -0.002 0.000 0.988 112 H CA 0.202 56.250 56.048 0.001 0.000 1.147 112 H CB 0.179 29.940 29.762 -0.001 0.000 1.365 112 H HN 0.106 nan 8.280 nan 0.000 0.589 113 V N 1.653 121.601 119.914 0.056 0.000 2.469 113 V HA -0.174 3.919 4.120 -0.046 0.000 0.251 113 V C 1.528 177.631 176.094 0.016 0.000 1.064 113 V CA 1.436 63.754 62.300 0.031 0.000 1.066 113 V CB -0.367 31.467 31.823 0.018 0.000 0.667 113 V HN 0.317 nan 8.190 nan 0.000 0.461 114 I N -2.850 117.721 120.570 0.002 0.000 3.100 114 I HA 0.423 4.566 4.170 -0.046 0.000 0.312 114 I C 0.050 176.180 176.117 0.021 0.000 1.063 114 I CA -0.883 60.414 61.300 -0.006 0.000 1.031 114 I CB 1.488 39.469 38.000 -0.031 0.000 1.243 114 I HN -0.076 nan 8.210 nan 0.000 0.483 115 N N 1.485 120.194 118.700 0.014 0.000 2.415 115 N HA 0.230 4.943 4.740 -0.046 0.000 0.250 115 N C 0.605 176.135 175.510 0.033 0.000 1.127 115 N CA -0.366 52.705 53.050 0.035 0.000 0.945 115 N CB 1.112 39.611 38.487 0.019 0.000 1.196 115 N HN 0.546 nan 8.380 nan 0.000 0.499 116 V N 2.936 122.886 119.914 0.059 0.000 2.453 116 V HA -0.166 3.927 4.120 -0.046 0.000 0.247 116 V C 1.382 177.502 176.094 0.044 0.000 1.048 116 V CA 1.390 63.709 62.300 0.031 0.000 1.049 116 V CB -0.326 31.514 31.823 0.027 0.000 0.672 116 V HN 0.703 nan 8.190 nan 0.000 0.457 117 D N 0.084 120.518 120.400 0.057 0.000 2.144 117 D HA -0.125 4.487 4.640 -0.046 0.000 0.199 117 D C 2.251 178.578 176.300 0.045 0.000 0.984 117 D CA 1.103 55.132 54.000 0.048 0.000 0.834 117 D CB -0.105 40.720 40.800 0.042 0.000 0.955 117 D HN 0.413 nan 8.370 nan 0.000 0.465 118 K N 0.245 120.670 120.400 0.042 0.000 2.116 118 K HA -0.009 4.284 4.320 -0.046 0.000 0.203 118 K C 2.177 178.820 176.600 0.071 0.000 1.052 118 K CA 0.295 56.610 56.287 0.048 0.000 0.952 118 K CB 0.057 32.574 32.500 0.029 0.000 0.729 118 K HN -0.020 nan 8.250 nan 0.000 0.446 119 V N 1.387 121.333 119.914 0.052 0.000 2.287 119 V HA -0.257 3.835 4.120 -0.046 0.000 0.248 119 V C 2.335 178.498 176.094 0.115 0.000 1.053 119 V CA 1.626 63.972 62.300 0.076 0.000 1.027 119 V CB -0.421 31.419 31.823 0.029 0.000 0.646 119 V HN 0.069 nan 8.190 nan 0.000 0.447 120 V N 0.269 120.225 119.914 0.071 0.000 2.287 120 V HA -0.304 3.788 4.120 -0.046 0.000 0.248 120 V C 2.693 178.831 176.094 0.073 0.000 1.053 120 V CA 2.226 64.563 62.300 0.061 0.000 1.027 120 V CB -1.186 30.662 31.823 0.042 0.000 0.646 120 V HN 0.583 nan 8.190 nan 0.000 0.447 121 A N -1.223 121.644 122.820 0.078 0.000 1.930 121 A HA -0.249 4.044 4.320 -0.046 0.000 0.217 121 A C 2.143 179.782 177.584 0.091 0.000 1.175 121 A CA 1.953 54.031 52.037 0.069 0.000 0.627 121 A CB -0.722 18.315 19.000 0.062 0.000 0.815 121 A HN 0.643 nan 8.150 nan 0.000 0.443 122 Y N 0.819 121.118 120.300 -0.001 0.000 2.114 122 Y HA -0.206 4.317 4.550 -0.046 0.000 0.284 122 Y C 2.367 178.269 175.900 0.002 0.000 1.143 122 Y CA 2.050 60.144 58.100 -0.011 0.000 1.135 122 Y CB -0.529 37.921 38.460 -0.017 0.000 0.980 122 Y HN 0.064 nan 8.280 nan 0.000 0.499 123 V N 0.872 120.794 119.914 0.014 0.000 2.287 123 V HA -0.381 3.712 4.120 -0.046 0.000 0.248 123 V C 2.438 178.559 176.094 0.045 0.000 1.053 123 V CA 2.372 64.645 62.300 -0.044 0.000 1.027 123 V CB -0.990 30.838 31.823 0.008 0.000 0.646 123 V HN 0.501 nan 8.190 nan 0.000 0.447 124 Q N 0.464 120.296 119.800 0.053 0.000 2.112 124 Q HA -0.261 4.051 4.340 -0.046 0.000 0.206 124 Q C 2.374 178.358 176.000 -0.026 0.000 0.987 124 Q CA 2.344 58.178 55.803 0.052 0.000 0.858 124 Q CB -0.222 28.535 28.738 0.032 0.000 0.905 124 Q HN 0.799 nan 8.270 nan 0.000 0.420 125 S N -0.534 115.119 115.700 -0.078 0.000 2.447 125 S HA -0.073 4.370 4.470 -0.046 0.000 0.233 125 S C 1.647 176.139 174.600 -0.180 0.000 1.006 125 S CA 0.682 58.807 58.200 -0.125 0.000 0.957 125 S CB -0.157 62.967 63.200 -0.127 0.000 0.773 125 S HN 0.463 nan 8.310 nan 0.000 0.507 126 L N 0.489 121.596 121.223 -0.193 0.000 2.592 126 L HA 0.290 4.602 4.340 -0.046 0.000 0.227 126 L C 1.308 178.055 176.870 -0.205 0.000 1.127 126 L CA -0.028 54.698 54.840 -0.189 0.000 0.884 126 L CB -0.128 41.802 42.059 -0.214 0.000 1.065 126 L HN 0.408 nan 8.230 nan 0.000 0.457 127 Q N 1.212 120.797 119.800 -0.359 0.000 2.288 127 Q HA 0.157 4.470 4.340 -0.046 0.000 0.254 127 Q C -0.431 175.284 176.000 -0.475 0.000 0.932 127 Q CA -0.232 55.079 55.803 -0.820 0.000 0.902 127 Q CB 0.988 29.175 28.738 -0.918 0.000 1.203 127 Q HN -0.029 nan 8.270 nan 0.000 0.415 128 K N 2.377 122.488 120.400 -0.482 0.000 2.177 128 K HA 0.158 4.450 4.320 -0.046 0.000 0.238 128 K C 0.644 177.091 176.600 -0.255 0.000 1.015 128 K CA -0.396 55.706 56.287 -0.309 0.000 0.922 128 K CB 0.600 32.928 32.500 -0.287 0.000 1.127 128 K HN 0.677 nan 8.250 nan 0.000 0.469 129 E N 0.944 121.042 120.200 -0.170 0.000 2.118 129 E HA -0.217 4.106 4.350 -0.046 0.000 0.195 129 E C 0.764 177.303 176.600 -0.102 0.000 0.992 129 E CA 1.684 58.014 56.400 -0.117 0.000 0.804 129 E CB 0.091 29.744 29.700 -0.078 0.000 0.741 129 E HN 0.528 nan 8.360 nan 0.000 0.458 130 D N -1.137 119.195 120.400 -0.113 0.000 2.349 130 D HA -0.013 4.600 4.640 -0.046 0.000 0.224 130 D C 1.282 177.544 176.300 -0.064 0.000 1.029 130 D CA 0.899 54.868 54.000 -0.052 0.000 0.879 130 D CB 0.343 41.151 40.800 0.013 0.000 0.906 130 D HN 0.249 nan 8.370 nan 0.000 0.528 131 G N 0.012 108.695 108.800 -0.194 0.000 2.232 131 G HA2 -0.277 3.656 3.960 -0.046 0.000 0.226 131 G HA3 -0.277 3.656 3.960 -0.046 0.000 0.226 131 G C 0.474 175.148 174.900 -0.377 0.000 0.996 131 G CA 0.299 45.289 45.100 -0.183 0.000 0.626 131 G HN 0.831 nan 8.290 nan 0.000 0.509 132 S N -0.035 115.241 115.700 -0.707 0.000 2.589 132 S HA 0.663 5.106 4.470 -0.046 0.000 0.265 132 S C -0.155 174.058 174.600 -0.646 0.000 1.342 132 S CA -0.057 57.556 58.200 -0.977 0.000 1.005 132 S CB 0.904 63.069 63.200 -1.726 0.000 0.909 132 S HN 0.559 nan 8.310 nan 0.000 0.555 133 F N 0.228 120.028 119.950 -0.249 0.000 2.495 133 F HA 0.669 5.168 4.527 -0.046 0.000 0.327 133 F C 0.685 176.487 175.800 0.004 0.000 1.103 133 F CA -0.648 57.293 58.000 -0.098 0.000 0.949 133 F CB 1.711 40.709 39.000 -0.004 0.000 1.142 133 F HN 0.910 nan 8.300 nan 0.000 0.457 134 A N 1.419 124.301 122.820 0.103 0.000 2.302 134 A HA 0.540 4.833 4.320 -0.046 0.000 0.285 134 A C 1.306 178.799 177.584 -0.151 0.000 1.105 134 A CA 0.102 52.178 52.037 0.064 0.000 0.816 134 A CB 0.343 19.310 19.000 -0.054 0.000 1.067 134 A HN 0.999 nan 8.150 nan 0.000 0.489 135 G N -0.034 108.466 108.800 -0.500 0.000 2.421 135 G HA2 0.248 4.181 3.960 -0.046 0.000 0.217 135 G HA3 0.248 4.181 3.960 -0.046 0.000 0.217 135 G C 0.267 174.485 174.900 -1.136 0.000 1.143 135 G CA 1.431 45.650 45.100 -1.469 0.000 0.784 135 G HN 1.039 nan 8.290 nan 0.000 0.541 136 D N -2.119 117.965 120.400 -0.526 0.000 2.865 136 D HA 0.023 4.636 4.640 -0.046 0.000 0.343 136 D C 1.313 177.508 176.300 -0.175 0.000 1.372 136 D CA -0.307 53.533 54.000 -0.267 0.000 0.862 136 D CB -0.265 40.494 40.800 -0.068 0.000 1.425 136 D HN 0.196 nan 8.370 nan 0.000 0.501 137 I N -3.028 117.425 120.570 -0.194 0.000 2.850 137 I HA 0.088 4.231 4.170 -0.046 0.000 0.266 137 I C 0.620 176.459 176.117 -0.465 0.000 1.257 137 I CA 0.480 61.559 61.300 -0.368 0.000 1.465 137 I CB -0.478 37.217 38.000 -0.508 0.000 1.091 137 I HN 0.244 nan 8.210 nan 0.000 0.467 138 W N 1.853 123.140 121.300 -0.021 0.000 3.256 138 W HA 0.403 5.036 4.660 -0.046 0.000 0.269 138 W C 1.849 178.371 176.519 0.005 0.000 1.310 138 W CA 0.644 57.990 57.345 0.002 0.000 1.673 138 W CB 0.238 29.714 29.460 0.026 0.000 1.115 138 W HN 0.371 nan 8.180 nan 0.000 0.686 139 G N 0.592 109.466 108.800 0.124 0.000 2.159 139 G HA2 -0.311 3.621 3.960 -0.046 0.000 0.227 139 G HA3 -0.311 3.621 3.960 -0.046 0.000 0.227 139 G C 0.068 175.039 174.900 0.119 0.000 0.986 139 G CA -0.176 44.968 45.100 0.073 0.000 0.651 139 G HN 0.301 nan 8.290 nan 0.000 0.523 140 E N 0.855 121.168 120.200 0.189 0.000 2.417 140 E HA 0.314 4.637 4.350 -0.046 0.000 0.261 140 E C 0.305 177.108 176.600 0.338 0.000 1.000 140 E CA -0.314 56.245 56.400 0.265 0.000 0.919 140 E CB 0.159 30.081 29.700 0.370 0.000 0.955 140 E HN 0.212 nan 8.360 nan 0.000 0.455 141 I N 4.652 125.356 120.570 0.223 0.000 2.336 141 I HA 0.336 4.479 4.170 -0.046 0.000 0.292 141 I C -0.094 176.071 176.117 0.081 0.000 0.991 141 I CA -0.197 61.206 61.300 0.171 0.000 1.227 141 I CB 1.276 39.308 38.000 0.053 0.000 1.366 141 I HN 0.590 nan 8.210 nan 0.000 0.466 142 D N 3.378 123.746 120.400 -0.052 0.000 2.886 142 D HA 0.090 4.702 4.640 -0.046 0.000 0.216 142 D C 0.853 177.029 176.300 -0.206 0.000 1.256 142 D CA -0.193 53.623 54.000 -0.308 0.000 0.844 142 D CB 2.268 42.551 40.800 -0.862 0.000 1.669 142 D HN 0.642 nan 8.370 nan 0.000 0.513 143 T N 0.887 115.408 114.554 -0.056 0.000 2.897 143 T HA -0.144 4.178 4.350 -0.046 0.000 0.271 143 T C 1.659 176.308 174.700 -0.086 0.000 1.084 143 T CA 0.866 62.950 62.100 -0.026 0.000 1.123 143 T CB -0.024 68.794 68.868 -0.083 0.000 0.865 143 T HN 0.381 nan 8.240 nan 0.000 0.496 144 R N 0.369 120.733 120.500 -0.225 0.000 2.117 144 R HA -0.032 4.281 4.340 -0.046 0.000 0.243 144 R C 2.154 178.528 176.300 0.123 0.000 1.143 144 R CA 2.005 58.035 56.100 -0.117 0.000 0.968 144 R CB -0.595 29.553 30.300 -0.255 0.000 0.863 144 R HN 0.573 nan 8.270 nan 0.000 0.444 145 F N -0.342 119.676 119.950 0.113 0.000 2.367 145 F HA -0.039 4.462 4.527 -0.044 0.000 0.298 145 F C 2.505 178.271 175.800 -0.056 0.000 1.094 145 F CA -0.009 58.024 58.000 0.054 0.000 1.409 145 F CB -0.064 38.979 39.000 0.071 0.000 1.064 145 F HN -0.053 nan 8.300 nan 0.000 0.528 146 S N 0.769 116.571 115.700 0.170 0.000 2.368 146 S HA -0.194 4.248 4.470 -0.046 0.000 0.225 146 S C 1.734 176.417 174.600 0.138 0.000 1.030 146 S CA 1.216 59.472 58.200 0.094 0.000 0.999 146 S CB -0.577 62.650 63.200 0.046 0.000 0.844 146 S HN 0.387 nan 8.310 nan 0.000 0.459 147 F N 1.917 121.907 119.950 0.066 0.000 2.113 147 F HA -0.152 4.349 4.527 -0.044 0.000 0.297 147 F C 2.423 178.238 175.800 0.025 0.000 1.103 147 F CA 0.760 58.807 58.000 0.078 0.000 1.248 147 F CB -0.859 38.140 39.000 -0.002 0.000 0.999 147 F HN 0.187 nan 8.300 nan 0.000 0.475 148 C N 0.754 120.042 119.300 -0.020 0.000 2.401 148 C HA -0.170 4.263 4.460 -0.046 0.000 0.276 148 C C 3.166 178.002 174.990 -0.257 0.000 1.233 148 C CA 1.228 60.173 59.018 -0.121 0.000 1.753 148 C CB -1.907 25.893 27.740 0.100 0.000 2.029 148 C HN 0.660 nan 8.230 nan 0.000 0.478 149 A N 0.886 123.491 122.820 -0.357 0.000 1.858 149 A HA -0.112 4.181 4.320 -0.046 0.000 0.216 149 A C 2.334 179.703 177.584 -0.358 0.000 1.190 149 A CA 2.475 54.206 52.037 -0.510 0.000 0.617 149 A CB -0.957 17.258 19.000 -1.308 0.000 0.827 149 A HN 0.674 nan 8.150 nan 0.000 0.443 150 V N -2.537 117.182 119.914 -0.325 0.000 2.548 150 V HA 0.041 4.133 4.120 -0.046 0.000 0.249 150 V C 2.472 178.427 176.094 -0.232 0.000 1.055 150 V CA 1.738 63.897 62.300 -0.236 0.000 1.065 150 V CB -1.319 30.349 31.823 -0.259 0.000 0.681 150 V HN 0.514 nan 8.190 nan 0.000 0.462 151 A N 0.950 123.535 122.820 -0.393 0.000 1.898 151 A HA -0.109 4.184 4.320 -0.046 0.000 0.216 151 A C 2.351 179.911 177.584 -0.041 0.000 1.181 151 A CA 2.473 54.361 52.037 -0.248 0.000 0.620 151 A CB -1.317 17.247 19.000 -0.728 0.000 0.819 151 A HN 0.553 nan 8.150 nan 0.000 0.442 152 T N 0.858 115.334 114.554 -0.130 0.000 2.622 152 T HA -0.156 4.167 4.350 -0.046 0.000 0.266 152 T C 1.839 176.505 174.700 -0.056 0.000 1.047 152 T CA 1.684 63.739 62.100 -0.075 0.000 1.159 152 T CB -0.512 68.312 68.868 -0.074 0.000 0.863 152 T HN 0.363 nan 8.240 nan 0.000 0.422 153 L N 0.791 121.975 121.223 -0.066 0.000 2.046 153 L HA -0.112 4.201 4.340 -0.046 0.000 0.208 153 L C 3.089 179.943 176.870 -0.027 0.000 1.077 153 L CA 1.203 56.019 54.840 -0.041 0.000 0.747 153 L CB -0.786 41.250 42.059 -0.038 0.000 0.896 153 L HN 0.260 nan 8.230 nan 0.000 0.432 154 A N 0.299 123.114 122.820 -0.008 0.000 1.908 154 A HA -0.191 4.101 4.320 -0.046 0.000 0.218 154 A C 2.248 179.806 177.584 -0.044 0.000 1.181 154 A CA 1.571 53.621 52.037 0.023 0.000 0.627 154 A CB -0.763 18.334 19.000 0.161 0.000 0.818 154 A HN 0.385 nan 8.150 nan 0.000 0.445 155 L N -0.879 120.294 121.223 -0.084 0.000 2.201 155 L HA -0.090 4.222 4.340 -0.046 0.000 0.212 155 L C 1.990 178.790 176.870 -0.116 0.000 1.105 155 L CA 0.703 55.439 54.840 -0.174 0.000 0.775 155 L CB -0.302 41.651 42.059 -0.177 0.000 0.913 155 L HN 0.369 nan 8.230 nan 0.000 0.440 156 L N -0.784 120.393 121.223 -0.077 0.000 2.567 156 L HA 0.199 4.512 4.340 -0.046 0.000 0.225 156 L C 1.349 178.199 176.870 -0.032 0.000 1.119 156 L CA 0.389 55.193 54.840 -0.060 0.000 0.871 156 L CB -0.272 41.759 42.059 -0.047 0.000 1.036 156 L HN 0.414 nan 8.230 nan 0.000 0.459 157 G N 1.031 109.813 108.800 -0.030 0.000 2.198 157 G HA2 -0.259 3.673 3.960 -0.046 0.000 0.257 157 G HA3 -0.259 3.673 3.960 -0.046 0.000 0.257 157 G C 0.472 175.371 174.900 -0.002 0.000 1.042 157 G CA 0.112 45.204 45.100 -0.013 0.000 0.791 157 G HN 0.286 nan 8.290 nan 0.000 0.502 158 K N -0.187 120.211 120.400 -0.003 0.000 2.826 158 K HA 0.330 4.623 4.320 -0.046 0.000 0.206 158 K C 1.718 178.322 176.600 0.006 0.000 1.116 158 K CA -0.617 55.674 56.287 0.006 0.000 1.045 158 K CB 0.172 32.678 32.500 0.010 0.000 0.758 158 K HN 0.381 nan 8.250 nan 0.000 0.465 159 L N 1.878 123.100 121.223 -0.001 0.000 2.187 159 L HA -0.188 4.124 4.340 -0.046 0.000 0.213 159 L C 1.503 178.381 176.870 0.013 0.000 1.100 159 L CA 1.982 56.819 54.840 -0.004 0.000 0.765 159 L CB -0.065 41.982 42.059 -0.019 0.000 0.904 159 L HN 0.330 nan 8.230 nan 0.000 0.437 160 D N -0.333 120.075 120.400 0.014 0.000 2.392 160 D HA -0.145 4.467 4.640 -0.046 0.000 0.228 160 D C 1.599 177.916 176.300 0.028 0.000 1.003 160 D CA 0.913 54.925 54.000 0.021 0.000 0.917 160 D CB 0.091 40.901 40.800 0.016 0.000 0.890 160 D HN 0.292 nan 8.370 nan 0.000 0.532 161 A N 0.211 123.051 122.820 0.033 0.000 2.167 161 A HA 0.244 4.537 4.320 -0.046 0.000 0.214 161 A C 1.218 178.835 177.584 0.055 0.000 1.151 161 A CA 0.361 52.421 52.037 0.039 0.000 0.735 161 A CB -0.468 18.555 19.000 0.038 0.000 0.802 161 A HN 0.448 nan 8.150 nan 0.000 0.467 162 I N -4.607 116.011 120.570 0.079 0.000 3.133 162 I HA 0.440 4.583 4.170 -0.046 0.000 0.311 162 I C -0.199 175.970 176.117 0.087 0.000 1.072 162 I CA -1.514 59.856 61.300 0.116 0.000 1.015 162 I CB 0.711 38.875 38.000 0.274 0.000 1.233 162 I HN -0.096 nan 8.210 nan 0.000 0.473 163 N N 1.771 120.512 118.700 0.068 0.000 2.415 163 N HA 0.178 4.891 4.740 -0.046 0.000 0.250 163 N C 0.497 176.067 175.510 0.100 0.000 1.127 163 N CA 0.037 53.118 53.050 0.051 0.000 0.945 163 N CB 1.081 39.570 38.487 0.003 0.000 1.196 163 N HN 0.621 nan 8.380 nan 0.000 0.499 164 V N 3.318 123.291 119.914 0.098 0.000 2.407 164 V HA -0.112 3.980 4.120 -0.046 0.000 0.245 164 V C 2.140 178.321 176.094 0.144 0.000 1.041 164 V CA 1.239 63.613 62.300 0.124 0.000 1.040 164 V CB -0.469 31.393 31.823 0.064 0.000 0.671 164 V HN 0.598 nan 8.190 nan 0.000 0.455 165 E N 0.514 120.777 120.200 0.104 0.000 2.077 165 E HA -0.197 4.125 4.350 -0.046 0.000 0.193 165 E C 2.226 178.899 176.600 0.122 0.000 0.989 165 E CA 1.178 57.642 56.400 0.107 0.000 0.800 165 E CB -0.049 29.695 29.700 0.073 0.000 0.746 165 E HN 0.297 nan 8.360 nan 0.000 0.452 166 K N 0.045 120.505 120.400 0.100 0.000 2.097 166 K HA -0.037 4.255 4.320 -0.046 0.000 0.205 166 K C 2.078 178.768 176.600 0.149 0.000 1.050 166 K CA 1.050 57.392 56.287 0.091 0.000 0.938 166 K CB -0.507 32.012 32.500 0.031 0.000 0.718 166 K HN 0.228 nan 8.250 nan 0.000 0.442 167 A N 1.480 124.425 122.820 0.207 0.000 1.908 167 A HA -0.158 4.135 4.320 -0.046 0.000 0.218 167 A C 2.282 180.097 177.584 0.385 0.000 1.181 167 A CA 1.381 53.631 52.037 0.355 0.000 0.627 167 A CB -0.607 18.746 19.000 0.588 0.000 0.818 167 A HN 0.211 nan 8.150 nan 0.000 0.445 168 I N -0.691 120.133 120.570 0.423 0.000 2.179 168 I HA -0.267 3.876 4.170 -0.046 0.000 0.242 168 I C 2.568 178.789 176.117 0.175 0.000 1.088 168 I CA 1.822 63.344 61.300 0.369 0.000 1.357 168 I CB -0.333 37.840 38.000 0.289 0.000 1.051 168 I HN 0.547 nan 8.210 nan 0.000 0.409 169 E N 0.880 121.169 120.200 0.150 0.000 2.085 169 E HA -0.286 4.036 4.350 -0.046 0.000 0.194 169 E C 2.201 178.847 176.600 0.076 0.000 0.994 169 E CA 1.438 57.895 56.400 0.096 0.000 0.801 169 E CB -0.138 29.618 29.700 0.094 0.000 0.743 169 E HN 0.424 nan 8.360 nan 0.000 0.453 170 F N 0.682 120.625 119.950 -0.012 0.000 2.113 170 F HA -0.163 4.337 4.527 -0.044 0.000 0.297 170 F C 2.062 177.817 175.800 -0.074 0.000 1.103 170 F CA 1.221 59.194 58.000 -0.044 0.000 1.248 170 F CB -0.412 38.555 39.000 -0.056 0.000 0.999 170 F HN -0.121 nan 8.300 nan 0.000 0.475 171 V N 0.964 120.765 119.914 -0.189 0.000 2.332 171 V HA -0.323 3.770 4.120 -0.046 0.000 0.248 171 V C 2.501 178.522 176.094 -0.122 0.000 1.055 171 V CA 2.084 64.192 62.300 -0.320 0.000 1.038 171 V CB -0.760 30.708 31.823 -0.592 0.000 0.651 171 V HN 0.385 nan 8.190 nan 0.000 0.450 172 L N 0.820 122.020 121.223 -0.037 0.000 2.131 172 L HA -0.145 4.168 4.340 -0.046 0.000 0.210 172 L C 2.606 179.425 176.870 -0.085 0.000 1.092 172 L CA 1.714 56.567 54.840 0.022 0.000 0.759 172 L CB -0.739 41.339 42.059 0.031 0.000 0.903 172 L HN 0.565 nan 8.230 nan 0.000 0.435 173 S N -1.567 114.030 115.700 -0.171 0.000 2.507 173 S HA -0.137 4.305 4.470 -0.046 0.000 0.235 173 S C 1.629 176.075 174.600 -0.257 0.000 0.988 173 S CA 0.697 58.772 58.200 -0.208 0.000 0.944 173 S CB -0.761 62.303 63.200 -0.226 0.000 0.762 173 S HN 0.465 nan 8.310 nan 0.000 0.526 174 C N 1.504 120.633 119.300 -0.286 0.000 2.673 174 C HA 0.470 4.903 4.460 -0.046 0.000 0.274 174 C C 0.912 175.783 174.990 -0.199 0.000 1.276 174 C CA -0.776 58.109 59.018 -0.221 0.000 1.701 174 C CB -1.866 25.739 27.740 -0.224 0.000 1.836 174 C HN 0.699 nan 8.230 nan 0.000 0.596 175 M N 2.267 121.678 119.600 -0.314 0.000 2.235 175 M HA 0.255 4.708 4.480 -0.046 0.000 0.351 175 M C -0.497 175.546 176.300 -0.428 0.000 1.178 175 M CA 0.811 55.704 55.300 -0.679 0.000 1.143 175 M CB 0.370 32.552 32.600 -0.698 0.000 1.530 175 M HN 0.253 nan 8.290 nan 0.000 0.461 176 N N 2.708 121.122 118.700 -0.477 0.000 2.592 176 N HA 0.303 5.015 4.740 -0.046 0.000 0.292 176 N C 0.267 175.630 175.510 -0.245 0.000 1.260 176 N CA -0.468 52.416 53.050 -0.277 0.000 0.910 176 N CB 0.590 38.902 38.487 -0.291 0.000 1.257 176 N HN 0.759 nan 8.380 nan 0.000 0.569 177 F N 0.551 120.399 119.950 -0.170 0.000 2.202 177 F HA -0.093 4.402 4.527 -0.054 0.000 0.301 177 F C 1.084 176.831 175.800 -0.089 0.000 1.082 177 F CA 1.122 59.058 58.000 -0.106 0.000 1.313 177 F CB -0.392 38.571 39.000 -0.062 0.000 1.024 177 F HN 0.354 nan 8.300 nan 0.000 0.495 178 D N -0.910 118.778 120.400 -1.187 0.000 2.328 178 D HA 0.240 4.853 4.640 -0.046 0.000 0.221 178 D C 1.846 177.827 176.300 -0.532 0.000 1.072 178 D CA 0.454 53.907 54.000 -0.912 0.000 0.850 178 D CB -0.009 40.061 40.800 -1.217 0.000 0.922 178 D HN 0.517 nan 8.370 nan 0.000 0.516 179 G N -0.988 107.531 108.800 -0.468 0.000 2.199 179 G HA2 -0.191 3.742 3.960 -0.046 0.000 0.254 179 G HA3 -0.191 3.742 3.960 -0.046 0.000 0.254 179 G C 0.701 175.274 174.900 -0.545 0.000 0.982 179 G CA 0.082 44.953 45.100 -0.381 0.000 0.632 179 G HN 0.807 nan 8.290 nan 0.000 0.529 180 G N -0.840 107.527 108.800 -0.722 0.000 2.510 180 G HA2 0.697 4.630 3.960 -0.046 0.000 0.280 180 G HA3 0.697 4.630 3.960 -0.046 0.000 0.280 180 G C -0.620 173.816 174.900 -0.773 0.000 1.386 180 G CA -0.755 43.931 45.100 -0.690 0.000 1.047 180 G HN 0.495 nan 8.290 nan 0.000 0.527 181 F N -1.750 117.989 119.950 -0.351 0.000 2.591 181 F HA 0.626 5.127 4.527 -0.044 0.000 0.309 181 F C 0.638 176.312 175.800 -0.210 0.000 1.098 181 F CA -0.473 57.377 58.000 -0.251 0.000 0.937 181 F CB 2.158 41.030 39.000 -0.213 0.000 1.250 181 F HN 0.750 nan 8.300 nan 0.000 0.447 182 G N -0.164 108.636 108.800 0.000 0.000 3.075 182 G HA2 0.376 4.309 3.960 -0.046 0.000 0.253 182 G HA3 0.376 4.309 3.960 -0.046 0.000 0.253 182 G C 0.432 175.307 174.900 -0.041 0.000 1.353 182 G CA -0.569 44.515 45.100 -0.026 0.000 1.051 182 G HN 0.827 nan 8.290 nan 0.000 0.553 183 C N -0.772 118.493 119.300 -0.057 0.000 2.413 183 C HA 0.165 4.598 4.460 -0.046 0.000 0.276 183 C C 1.403 176.385 174.990 -0.013 0.000 1.236 183 C CA 0.679 59.656 59.018 -0.069 0.000 1.735 183 C CB -0.890 26.813 27.740 -0.062 0.000 2.031 183 C HN 0.493 nan 8.230 nan 0.000 0.474 184 R N -1.404 119.089 120.500 -0.012 0.000 2.752 184 R HA 0.307 4.620 4.340 -0.046 0.000 0.271 184 R C -3.084 173.173 176.300 -0.072 0.000 1.026 184 R CA -1.578 54.540 56.100 0.029 0.000 0.901 184 R CB 0.732 31.087 30.300 0.092 0.000 1.243 184 R HN -0.120 nan 8.270 nan 0.000 0.463 185 P HA -0.003 nan 4.420 nan 0.000 0.264 185 P C 0.518 177.785 177.300 -0.056 0.000 1.193 185 P CA 1.243 64.268 63.100 -0.124 0.000 0.763 185 P CB 0.439 32.077 31.700 -0.103 0.000 0.810 186 G N 1.833 110.596 108.800 -0.062 0.000 2.217 186 G HA2 -0.236 3.696 3.960 -0.046 0.000 0.246 186 G HA3 -0.236 3.696 3.960 -0.046 0.000 0.246 186 G C 0.398 175.285 174.900 -0.021 0.000 0.990 186 G CA -0.040 45.040 45.100 -0.033 0.000 0.627 186 G HN 0.572 nan 8.290 nan 0.000 0.522 187 S N 0.677 116.359 115.700 -0.030 0.000 2.580 187 S HA 0.454 4.896 4.470 -0.046 0.000 0.274 187 S C 0.371 174.961 174.600 -0.017 0.000 1.329 187 S CA -0.234 57.955 58.200 -0.017 0.000 1.036 187 S CB 1.760 64.946 63.200 -0.023 0.000 0.919 187 S HN 0.548 nan 8.310 nan 0.000 0.515 188 E N 1.636 121.843 120.200 0.012 0.000 2.415 188 E HA 0.064 4.387 4.350 -0.046 0.000 0.262 188 E C -0.525 176.067 176.600 -0.014 0.000 1.038 188 E CA -0.223 56.194 56.400 0.027 0.000 0.921 188 E CB 0.504 30.247 29.700 0.073 0.000 0.950 188 E HN 0.518 nan 8.360 nan 0.000 0.438 189 S N 2.270 117.906 115.700 -0.108 0.000 2.549 189 S HA 0.081 4.524 4.470 -0.046 0.000 0.286 189 S C -0.451 174.118 174.600 -0.051 0.000 1.314 189 S CA 0.083 58.126 58.200 -0.262 0.000 1.062 189 S CB 0.307 63.047 63.200 -0.767 0.000 0.865 189 S HN 0.543 nan 8.310 nan 0.000 0.498 190 H N -0.224 118.780 119.070 -0.111 0.000 2.974 190 H HA 0.525 5.055 4.556 -0.043 0.000 0.366 190 H C 0.517 175.894 175.328 0.081 0.000 1.155 190 H CA -0.154 55.932 56.048 0.064 0.000 1.186 190 H CB 0.802 30.584 29.762 0.033 0.000 1.799 190 H HN 0.541 nan 8.280 nan 0.000 0.541 191 A N 3.086 125.924 122.820 0.030 0.000 1.940 191 A HA -0.112 4.180 4.320 -0.046 0.000 0.219 191 A C 2.293 180.066 177.584 0.314 0.000 1.176 191 A CA 1.922 54.087 52.037 0.214 0.000 0.631 191 A CB -1.279 17.814 19.000 0.155 0.000 0.814 191 A HN 0.886 nan 8.150 nan 0.000 0.446 192 G N -1.223 107.829 108.800 0.419 0.000 2.421 192 G HA2 -0.227 3.706 3.960 -0.046 0.000 0.216 192 G HA3 -0.227 3.706 3.960 -0.046 0.000 0.216 192 G C 1.573 176.469 174.900 -0.006 0.000 1.171 192 G CA 1.231 46.310 45.100 -0.034 0.000 0.775 192 G HN 0.535 nan 8.290 nan 0.000 0.543 193 Q N -0.123 119.702 119.800 0.041 0.000 2.167 193 Q HA 0.142 4.455 4.340 -0.046 0.000 0.202 193 Q C 2.516 178.481 176.000 -0.058 0.000 0.970 193 Q CA 0.633 56.411 55.803 -0.042 0.000 0.855 193 Q CB -0.208 28.508 28.738 -0.037 0.000 0.911 193 Q HN 0.590 nan 8.270 nan 0.000 0.438 194 I N -0.672 119.916 120.570 0.030 0.000 2.226 194 I HA -0.295 3.848 4.170 -0.046 0.000 0.245 194 I C 1.954 178.025 176.117 -0.076 0.000 1.100 194 I CA 1.168 62.476 61.300 0.014 0.000 1.374 194 I CB -0.260 37.791 38.000 0.085 0.000 1.057 194 I HN 0.256 nan 8.210 nan 0.000 0.413 195 Y N 1.058 121.312 120.300 -0.076 0.000 2.145 195 Y HA -0.329 4.193 4.550 -0.047 0.000 0.286 195 Y C 2.665 178.373 175.900 -0.321 0.000 1.145 195 Y CA 1.463 59.489 58.100 -0.124 0.000 1.148 195 Y CB -0.733 37.783 38.460 0.093 0.000 0.981 195 Y HN 0.181 nan 8.280 nan 0.000 0.507 196 C N -0.454 118.516 119.300 -0.549 0.000 2.413 196 C HA -0.228 4.205 4.460 -0.046 0.000 0.276 196 C C 3.014 177.718 174.990 -0.476 0.000 1.236 196 C CA 1.284 59.880 59.018 -0.703 0.000 1.735 196 C CB -1.684 25.891 27.740 -0.275 0.000 2.031 196 C HN 0.798 nan 8.230 nan 0.000 0.474 197 C N 0.819 119.828 119.300 -0.485 0.000 2.457 197 C HA -0.063 4.369 4.460 -0.046 0.000 0.278 197 C C 2.968 177.632 174.990 -0.543 0.000 1.309 197 C CA 1.739 60.371 59.018 -0.643 0.000 1.735 197 C CB -1.609 25.326 27.740 -1.342 0.000 1.992 197 C HN 0.824 nan 8.230 nan 0.000 0.493 198 T N -0.558 113.695 114.554 -0.502 0.000 2.821 198 T HA -0.025 4.298 4.350 -0.046 0.000 0.267 198 T C 2.003 176.555 174.700 -0.246 0.000 1.046 198 T CA 1.769 63.688 62.100 -0.300 0.000 1.139 198 T CB -0.826 67.926 68.868 -0.193 0.000 0.871 198 T HN 0.488 nan 8.240 nan 0.000 0.454 199 G N 0.608 109.164 108.800 -0.407 0.000 2.440 199 G HA2 -0.148 3.785 3.960 -0.046 0.000 0.218 199 G HA3 -0.148 3.785 3.960 -0.046 0.000 0.218 199 G C 1.264 176.178 174.900 0.024 0.000 1.154 199 G CA 0.739 45.666 45.100 -0.288 0.000 0.767 199 G HN 0.491 nan 8.290 nan 0.000 0.552 200 F N 1.322 121.265 119.950 -0.013 0.000 2.095 200 F HA -0.059 4.440 4.527 -0.046 0.000 0.298 200 F C 2.409 178.173 175.800 -0.060 0.000 1.104 200 F CA 1.484 59.489 58.000 0.008 0.000 1.232 200 F CB -0.226 38.766 39.000 -0.013 0.000 0.987 200 F HN 0.060 nan 8.300 nan 0.000 0.475 201 L N -0.244 121.043 121.223 0.108 0.000 2.201 201 L HA -0.107 4.206 4.340 -0.046 0.000 0.212 201 L C 2.750 179.579 176.870 -0.068 0.000 1.105 201 L CA 0.784 55.636 54.840 0.020 0.000 0.775 201 L CB -1.186 40.897 42.059 0.040 0.000 0.913 201 L HN 0.269 nan 8.230 nan 0.000 0.440 202 A N 0.799 123.574 122.820 -0.076 0.000 1.858 202 A HA -0.196 4.096 4.320 -0.046 0.000 0.216 202 A C 2.224 179.760 177.584 -0.080 0.000 1.190 202 A CA 1.640 53.639 52.037 -0.063 0.000 0.617 202 A CB -0.675 18.284 19.000 -0.068 0.000 0.827 202 A HN 0.324 nan 8.150 nan 0.000 0.443 203 I N 0.261 120.747 120.570 -0.140 0.000 2.286 203 I HA -0.211 3.932 4.170 -0.046 0.000 0.248 203 I C 2.348 178.365 176.117 -0.167 0.000 1.115 203 I CA 1.814 63.028 61.300 -0.142 0.000 1.392 203 I CB -0.319 37.554 38.000 -0.211 0.000 1.065 203 I HN 0.541 nan 8.210 nan 0.000 0.418 204 T N -3.350 111.040 114.554 -0.274 0.000 3.144 204 T HA 0.170 4.493 4.350 -0.046 0.000 0.249 204 T C 0.766 175.416 174.700 -0.084 0.000 1.089 204 T CA 0.303 62.264 62.100 -0.231 0.000 0.989 204 T CB 0.120 68.738 68.868 -0.417 0.000 0.992 204 T HN 0.228 nan 8.240 nan 0.000 0.540 205 S N 1.354 117.030 115.700 -0.041 0.000 3.748 205 S HA -0.128 4.315 4.470 -0.046 0.000 0.329 205 S C 0.545 175.212 174.600 0.112 0.000 1.104 205 S CA 0.469 58.691 58.200 0.036 0.000 0.954 205 S CB -1.579 61.646 63.200 0.041 0.000 0.910 205 S HN 0.676 nan 8.310 nan 0.000 0.494 206 Q N -0.613 119.212 119.800 0.042 0.000 2.157 206 Q HA 0.365 4.678 4.340 -0.046 0.000 0.229 206 Q C 1.435 177.335 176.000 -0.167 0.000 0.827 206 Q CA -0.195 55.568 55.803 -0.066 0.000 1.055 206 Q CB 0.072 28.782 28.738 -0.046 0.000 1.157 206 Q HN 0.604 nan 8.270 nan 0.000 0.482 207 L N 1.096 122.314 121.223 -0.007 0.000 2.353 207 L HA -0.172 4.141 4.340 -0.046 0.000 0.220 207 L C 2.367 179.240 176.870 0.005 0.000 1.133 207 L CA 1.040 55.879 54.840 -0.003 0.000 0.798 207 L CB -0.551 41.526 42.059 0.030 0.000 0.922 207 L HN 0.402 nan 8.230 nan 0.000 0.445 208 H N -0.518 118.570 119.070 0.030 0.000 2.518 208 H HA -0.117 4.412 4.556 -0.046 0.000 0.289 208 H C 1.329 176.680 175.328 0.040 0.000 1.051 208 H CA 0.705 56.771 56.048 0.030 0.000 1.280 208 H CB -0.263 29.514 29.762 0.024 0.000 1.380 208 H HN 0.531 nan 8.280 nan 0.000 0.566 209 Q N 1.113 120.689 119.800 -0.373 0.000 2.451 209 Q HA 0.144 4.456 4.340 -0.046 0.000 0.206 209 Q C 0.395 176.374 176.000 -0.034 0.000 0.947 209 Q CA 0.047 55.742 55.803 -0.180 0.000 0.937 209 Q CB 0.785 29.396 28.738 -0.212 0.000 1.025 209 Q HN 0.229 nan 8.270 nan 0.000 0.511 210 V N 2.541 122.455 119.914 0.001 0.000 2.686 210 V HA 0.064 4.156 4.120 -0.046 0.000 0.295 210 V C 0.419 176.529 176.094 0.026 0.000 1.057 210 V CA -0.663 61.668 62.300 0.051 0.000 1.012 210 V CB 1.363 33.236 31.823 0.083 0.000 1.006 210 V HN 0.170 nan 8.190 nan 0.000 0.477 211 N N 2.595 121.302 118.700 0.011 0.000 2.602 211 N HA 0.129 4.842 4.740 -0.046 0.000 0.238 211 N C 0.936 176.477 175.510 0.052 0.000 1.084 211 N CA 0.223 53.287 53.050 0.024 0.000 0.952 211 N CB 1.142 39.631 38.487 0.004 0.000 1.244 211 N HN 0.631 nan 8.380 nan 0.000 0.512 212 S N 2.070 117.801 115.700 0.051 0.000 2.402 212 S HA -0.077 4.365 4.470 -0.046 0.000 0.229 212 S C 0.961 175.614 174.600 0.089 0.000 1.021 212 S CA 0.694 58.914 58.200 0.033 0.000 0.974 212 S CB 0.154 63.344 63.200 -0.015 0.000 0.800 212 S HN 0.575 nan 8.310 nan 0.000 0.484 213 D N 1.122 121.619 120.400 0.161 0.000 2.117 213 D HA -0.022 4.591 4.640 -0.046 0.000 0.198 213 D C 1.869 178.399 176.300 0.384 0.000 0.982 213 D CA 0.547 54.758 54.000 0.351 0.000 0.828 213 D CB -0.325 40.640 40.800 0.275 0.000 0.967 213 D HN 0.214 nan 8.370 nan 0.000 0.464 214 L N 0.483 121.850 121.223 0.240 0.000 2.044 214 L HA -0.057 4.256 4.340 -0.046 0.000 0.205 214 L C 2.073 179.126 176.870 0.306 0.000 1.075 214 L CA 1.189 56.187 54.840 0.263 0.000 0.747 214 L CB -0.635 41.504 42.059 0.132 0.000 0.903 214 L HN -0.006 nan 8.230 nan 0.000 0.435 215 L N -0.245 121.088 121.223 0.183 0.000 2.056 215 L HA 0.038 4.350 4.340 -0.046 0.000 0.207 215 L C 2.308 179.338 176.870 0.268 0.000 1.078 215 L CA 2.037 56.968 54.840 0.151 0.000 0.749 215 L CB -1.470 40.626 42.059 0.061 0.000 0.901 215 L HN 0.291 nan 8.230 nan 0.000 0.433 216 G N -1.239 107.734 108.800 0.289 0.000 2.442 216 G HA2 -0.367 3.566 3.960 -0.046 0.000 0.219 216 G HA3 -0.367 3.566 3.960 -0.046 0.000 0.219 216 G C 1.338 176.606 174.900 0.614 0.000 1.141 216 G CA 0.790 46.100 45.100 0.350 0.000 0.763 216 G HN 0.612 nan 8.290 nan 0.000 0.554 217 W N 0.355 121.917 121.300 0.437 0.000 2.355 217 W HA -0.030 4.604 4.660 -0.043 0.000 0.309 217 W C 2.292 178.900 176.519 0.149 0.000 1.206 217 W CA 1.066 58.529 57.345 0.197 0.000 1.284 217 W CB -0.799 28.712 29.460 0.085 0.000 1.145 217 W HN 0.233 nan 8.180 nan 0.000 0.502 218 W N 0.728 121.917 121.300 -0.185 0.000 2.338 218 W HA -0.238 4.393 4.660 -0.049 0.000 0.304 218 W C 2.233 178.567 176.519 -0.308 0.000 1.212 218 W CA 2.736 59.825 57.345 -0.427 0.000 1.264 218 W CB -0.561 28.737 29.460 -0.270 0.000 1.142 218 W HN -0.150 nan 8.180 nan 0.000 0.512 219 L N 0.105 121.436 121.223 0.179 0.000 2.056 219 L HA -0.244 4.068 4.340 -0.046 0.000 0.207 219 L C 2.772 179.584 176.870 -0.097 0.000 1.078 219 L CA 1.533 56.419 54.840 0.076 0.000 0.749 219 L CB -1.328 40.834 42.059 0.171 0.000 0.901 219 L HN 0.282 nan 8.230 nan 0.000 0.433 220 C N -1.231 118.054 119.300 -0.024 0.000 2.432 220 C HA -0.031 4.402 4.460 -0.046 0.000 0.282 220 C C 2.185 177.060 174.990 -0.192 0.000 1.388 220 C CA -0.083 58.914 59.018 -0.035 0.000 1.777 220 C CB -0.748 27.068 27.740 0.127 0.000 1.882 220 C HN 0.434 nan 8.230 nan 0.000 0.520 221 E N 0.907 120.879 120.200 -0.379 0.000 2.511 221 E HA -0.017 4.305 4.350 -0.046 0.000 0.196 221 E C 1.996 178.297 176.600 -0.500 0.000 1.066 221 E CA 0.223 56.332 56.400 -0.486 0.000 0.871 221 E CB -0.351 28.898 29.700 -0.753 0.000 0.863 221 E HN 0.663 nan 8.360 nan 0.000 0.520 222 R N 0.583 120.786 120.500 -0.494 0.000 2.189 222 R HA -0.026 4.286 4.340 -0.046 0.000 0.218 222 R C 1.142 177.245 176.300 -0.328 0.000 1.074 222 R CA 0.246 56.068 56.100 -0.463 0.000 0.991 222 R CB -0.474 29.567 30.300 -0.431 0.000 0.883 222 R HN 0.289 nan 8.270 nan 0.000 0.457 223 Q N 1.301 120.949 119.800 -0.254 0.000 2.296 223 Q HA 0.189 4.501 4.340 -0.046 0.000 0.263 223 Q C -0.625 175.260 176.000 -0.192 0.000 1.026 223 Q CA -0.059 55.622 55.803 -0.204 0.000 0.912 223 Q CB 0.475 29.129 28.738 -0.139 0.000 1.198 223 Q HN 0.090 nan 8.270 nan 0.000 0.407 224 L N 5.544 126.645 121.223 -0.203 0.000 2.431 224 L HA 0.328 4.640 4.340 -0.046 0.000 0.260 224 L C -1.566 175.238 176.870 -0.110 0.000 1.098 224 L CA -2.188 52.557 54.840 -0.158 0.000 0.800 224 L CB 0.379 42.340 42.059 -0.163 0.000 1.210 224 L HN 0.577 nan 8.230 nan 0.000 0.465 225 P HA -0.169 nan 4.420 nan 0.000 0.218 225 P C 1.566 178.859 177.300 -0.011 0.000 1.148 225 P CA 1.332 64.410 63.100 -0.037 0.000 0.822 225 P CB 0.065 31.750 31.700 -0.026 0.000 0.784 226 S N -1.570 114.129 115.700 -0.002 0.000 2.440 226 S HA -0.068 4.375 4.470 -0.046 0.000 0.238 226 S C 1.889 176.538 174.600 0.083 0.000 1.010 226 S CA 1.488 59.730 58.200 0.069 0.000 0.972 226 S CB -1.492 61.783 63.200 0.126 0.000 0.774 226 S HN 0.332 nan 8.310 nan 0.000 0.501 227 G N 0.167 108.945 108.800 -0.037 0.000 2.232 227 G HA2 -0.078 3.854 3.960 -0.046 0.000 0.226 227 G HA3 -0.078 3.854 3.960 -0.046 0.000 0.226 227 G C 0.420 175.169 174.900 -0.252 0.000 0.996 227 G CA -0.031 45.042 45.100 -0.046 0.000 0.626 227 G HN 1.153 nan 8.290 nan 0.000 0.509 228 G N -0.088 108.277 108.800 -0.724 0.000 2.572 228 G HA2 0.608 4.540 3.960 -0.046 0.000 0.261 228 G HA3 0.608 4.540 3.960 -0.046 0.000 0.261 228 G C 0.057 174.586 174.900 -0.619 0.000 1.197 228 G CA -0.495 43.759 45.100 -1.410 0.000 0.870 228 G HN 0.739 nan 8.290 nan 0.000 0.548 229 L N 1.244 122.212 121.223 -0.424 0.000 2.317 229 L HA 0.366 4.679 4.340 -0.046 0.000 0.281 229 L C -0.046 176.701 176.870 -0.204 0.000 1.024 229 L CA -1.231 53.463 54.840 -0.244 0.000 0.810 229 L CB 1.630 43.621 42.059 -0.112 0.000 1.240 229 L HN 0.702 nan 8.230 nan 0.000 0.427 230 N N 1.081 119.577 118.700 -0.340 0.000 2.491 230 N HA 0.333 5.045 4.740 -0.046 0.000 0.279 230 N C 0.597 175.512 175.510 -0.991 0.000 1.236 230 N CA -0.524 52.233 53.050 -0.488 0.000 0.982 230 N CB 1.029 39.314 38.487 -0.337 0.000 1.194 230 N HN 0.563 nan 8.380 nan 0.000 0.582 231 G N -2.010 106.014 108.800 -1.293 0.000 3.020 231 G HA2 0.191 4.123 3.960 -0.046 0.000 0.217 231 G HA3 0.191 4.123 3.960 -0.046 0.000 0.217 231 G C -0.019 174.502 174.900 -0.632 0.000 1.144 231 G CA -0.227 44.094 45.100 -1.298 0.000 0.760 231 G HN 0.858 nan 8.290 nan 0.000 0.548 232 R N -1.666 118.540 120.500 -0.490 0.000 2.728 232 R HA 0.357 4.670 4.340 -0.046 0.000 0.274 232 R C -3.543 172.566 176.300 -0.319 0.000 1.032 232 R CA -1.645 54.271 56.100 -0.307 0.000 0.866 232 R CB 0.052 30.333 30.300 -0.031 0.000 1.263 232 R HN -0.237 nan 8.270 nan 0.000 0.475 233 P HA -0.026 nan 4.420 nan 0.000 0.265 233 P C -0.561 176.648 177.300 -0.152 0.000 1.187 233 P CA 0.589 63.535 63.100 -0.256 0.000 0.766 233 P CB 0.284 31.874 31.700 -0.184 0.000 0.820 234 E N -1.282 118.827 120.200 -0.152 0.000 3.070 234 E HA -0.185 4.137 4.350 -0.046 0.000 0.285 234 E C -0.104 176.451 176.600 -0.076 0.000 0.972 234 E CA 1.052 57.394 56.400 -0.096 0.000 0.915 234 E CB -1.302 28.363 29.700 -0.058 0.000 1.466 234 E HN 0.474 nan 8.360 nan 0.000 0.432 235 K N 0.120 120.459 120.400 -0.102 0.000 2.258 235 K HA 0.501 4.794 4.320 -0.046 0.000 0.236 235 K C 0.463 177.025 176.600 -0.063 0.000 1.008 235 K CA -1.205 55.043 56.287 -0.065 0.000 0.869 235 K CB 0.977 33.438 32.500 -0.065 0.000 1.171 235 K HN -0.116 nan 8.250 nan 0.000 0.447 236 L N 3.332 124.551 121.223 -0.007 0.000 2.417 236 L HA 0.271 4.584 4.340 -0.046 0.000 0.268 236 L C -1.813 175.076 176.870 0.032 0.000 1.158 236 L CA -1.806 53.045 54.840 0.017 0.000 0.819 236 L CB -0.285 41.810 42.059 0.061 0.000 1.112 236 L HN 0.415 nan 8.230 nan 0.000 0.458 237 P HA 0.160 nan 4.420 nan 0.000 0.272 237 P C -1.135 176.298 177.300 0.222 0.000 1.240 237 P CA -0.262 62.842 63.100 0.006 0.000 0.791 237 P CB 1.141 32.689 31.700 -0.253 0.000 0.978 238 D N 0.069 120.676 120.400 0.346 0.000 2.886 238 D HA 0.006 4.619 4.640 -0.046 0.000 0.216 238 D C 0.299 176.849 176.300 0.415 0.000 1.256 238 D CA -0.734 53.500 54.000 0.390 0.000 0.844 238 D CB 1.876 42.880 40.800 0.339 0.000 1.669 238 D HN -0.002 nan 8.370 nan 0.000 0.513 239 V N 3.085 123.265 119.914 0.443 0.000 2.720 239 V HA -0.186 3.907 4.120 -0.046 0.000 0.256 239 V C 2.297 178.542 176.094 0.250 0.000 1.082 239 V CA 2.273 64.822 62.300 0.414 0.000 1.101 239 V CB -0.575 31.432 31.823 0.306 0.000 0.693 239 V HN 0.812 nan 8.190 nan 0.000 0.479 240 C N -1.346 118.109 119.300 0.258 0.000 2.456 240 C HA -0.046 4.386 4.460 -0.046 0.000 0.279 240 C C 2.292 177.165 174.990 -0.194 0.000 1.427 240 C CA 0.084 59.103 59.018 0.001 0.000 1.778 240 C CB -1.920 25.872 27.740 0.087 0.000 1.842 240 C HN 0.598 nan 8.230 nan 0.000 0.531 241 Y N 2.605 123.010 120.300 0.175 0.000 2.497 241 Y HA -0.048 4.478 4.550 -0.041 0.000 0.292 241 Y C 2.736 178.613 175.900 -0.038 0.000 1.137 241 Y CA 1.383 59.553 58.100 0.117 0.000 1.285 241 Y CB -0.827 37.703 38.460 0.116 0.000 0.991 241 Y HN 0.364 nan 8.280 nan 0.000 0.556 242 S N -0.777 114.977 115.700 0.090 0.000 2.419 242 S HA -0.221 4.222 4.470 -0.046 0.000 0.235 242 S C 1.682 176.255 174.600 -0.044 0.000 1.019 242 S CA 1.170 59.388 58.200 0.029 0.000 0.982 242 S CB -0.396 62.841 63.200 0.061 0.000 0.789 242 S HN 0.711 nan 8.310 nan 0.000 0.490 243 W N 0.745 121.789 121.300 -0.427 0.000 2.619 243 W HA -0.031 4.604 4.660 -0.042 0.000 0.309 243 W C 1.468 177.639 176.519 -0.581 0.000 1.126 243 W CA 0.277 57.232 57.345 -0.649 0.000 1.472 243 W CB -0.607 28.193 29.460 -1.100 0.000 1.164 243 W HN 0.328 nan 8.180 nan 0.000 0.503 244 W N 1.057 122.167 121.300 -0.318 0.000 2.335 244 W HA -0.217 4.414 4.660 -0.048 0.000 0.311 244 W C 2.298 178.704 176.519 -0.187 0.000 1.213 244 W CA 1.294 58.442 57.345 -0.329 0.000 1.274 244 W CB -1.249 28.204 29.460 -0.013 0.000 1.148 244 W HN -0.319 nan 8.180 nan 0.000 0.498 245 V N 0.054 120.031 119.914 0.104 0.000 2.283 245 V HA -0.252 3.841 4.120 -0.046 0.000 0.243 245 V C 2.089 178.139 176.094 -0.074 0.000 1.039 245 V CA 1.369 63.699 62.300 0.049 0.000 1.016 245 V CB -1.081 30.767 31.823 0.042 0.000 0.650 245 V HN 0.060 nan 8.190 nan 0.000 0.449 246 L N 0.506 121.634 121.223 -0.158 0.000 2.056 246 L HA -0.047 4.265 4.340 -0.046 0.000 0.207 246 L C 2.533 179.230 176.870 -0.288 0.000 1.078 246 L CA 2.197 56.929 54.840 -0.180 0.000 0.749 246 L CB -1.066 40.907 42.059 -0.144 0.000 0.901 246 L HN 0.270 nan 8.230 nan 0.000 0.433 247 A N -1.741 120.733 122.820 -0.577 0.000 1.908 247 A HA -0.213 4.080 4.320 -0.046 0.000 0.218 247 A C 2.436 179.872 177.584 -0.247 0.000 1.181 247 A CA 2.087 53.746 52.037 -0.631 0.000 0.627 247 A CB -0.847 17.370 19.000 -1.304 0.000 0.818 247 A HN 0.471 nan 8.150 nan 0.000 0.445 248 S N -0.077 115.544 115.700 -0.131 0.000 2.356 248 S HA -0.115 4.328 4.470 -0.046 0.000 0.223 248 S C 1.839 176.401 174.600 -0.062 0.000 1.032 248 S CA 1.467 59.641 58.200 -0.043 0.000 1.005 248 S CB -0.503 62.717 63.200 0.034 0.000 0.867 248 S HN 0.503 nan 8.310 nan 0.000 0.449 249 L N 1.021 122.203 121.223 -0.068 0.000 2.042 249 L HA -0.179 4.134 4.340 -0.046 0.000 0.210 249 L C 2.538 179.348 176.870 -0.101 0.000 1.076 249 L CA 1.346 56.137 54.840 -0.081 0.000 0.749 249 L CB -0.398 41.620 42.059 -0.068 0.000 0.893 249 L HN 0.232 nan 8.230 nan 0.000 0.432 250 K N 0.894 121.236 120.400 -0.096 0.000 2.057 250 K HA -0.145 4.148 4.320 -0.046 0.000 0.207 250 K C 1.842 178.405 176.600 -0.061 0.000 1.049 250 K CA 1.444 57.688 56.287 -0.073 0.000 0.931 250 K CB -0.295 32.162 32.500 -0.072 0.000 0.714 250 K HN 0.175 nan 8.250 nan 0.000 0.440 251 I N 1.196 121.724 120.570 -0.069 0.000 2.194 251 I HA -0.258 3.884 4.170 -0.046 0.000 0.246 251 I C 1.896 177.982 176.117 -0.051 0.000 1.093 251 I CA 1.540 62.808 61.300 -0.054 0.000 1.355 251 I CB -0.381 37.576 38.000 -0.072 0.000 1.046 251 I HN 0.276 nan 8.210 nan 0.000 0.413 252 I N -1.580 118.949 120.570 -0.067 0.000 3.810 252 I HA 0.393 4.536 4.170 -0.046 0.000 0.322 252 I C 1.232 177.282 176.117 -0.112 0.000 1.288 252 I CA 0.360 61.617 61.300 -0.072 0.000 1.143 252 I CB -0.366 37.597 38.000 -0.062 0.000 1.012 252 I HN 0.245 nan 8.210 nan 0.000 0.423 253 G N 2.594 111.333 108.800 -0.101 0.000 2.176 253 G HA2 -0.256 3.677 3.960 -0.046 0.000 0.252 253 G HA3 -0.256 3.677 3.960 -0.046 0.000 0.252 253 G C 0.473 175.273 174.900 -0.167 0.000 1.024 253 G CA 0.062 45.102 45.100 -0.099 0.000 0.755 253 G HN 0.507 nan 8.290 nan 0.000 0.507 254 R N -0.898 119.433 120.500 -0.282 0.000 2.629 254 R HA 0.281 4.594 4.340 -0.046 0.000 0.408 254 R C 1.769 177.831 176.300 -0.397 0.000 1.057 254 R CA -0.153 55.554 56.100 -0.654 0.000 1.119 254 R CB -0.274 29.369 30.300 -1.094 0.000 1.403 254 R HN 0.398 nan 8.270 nan 0.000 0.576 255 L N 2.347 123.514 121.223 -0.094 0.000 2.187 255 L HA -0.160 4.153 4.340 -0.046 0.000 0.213 255 L C 2.170 179.075 176.870 0.057 0.000 1.100 255 L CA 1.931 56.762 54.840 -0.015 0.000 0.765 255 L CB -0.438 41.630 42.059 0.016 0.000 0.904 255 L HN 0.321 nan 8.230 nan 0.000 0.437 256 H N -3.847 115.226 119.070 0.005 0.000 2.559 256 H HA -0.147 4.384 4.556 -0.042 0.000 0.273 256 H C 1.160 176.667 175.328 0.298 0.000 1.000 256 H CA 0.619 56.737 56.048 0.116 0.000 1.195 256 H CB -0.908 28.920 29.762 0.110 0.000 1.368 256 H HN 0.423 nan 8.280 nan 0.000 0.592 257 W N 1.840 122.919 121.300 -0.368 0.000 2.937 257 W HA 0.181 4.834 4.660 -0.012 0.000 0.245 257 W C 0.622 177.078 176.519 -0.105 0.000 1.306 257 W CA -0.585 56.611 57.345 -0.248 0.000 1.470 257 W CB -0.311 29.008 29.460 -0.235 0.000 1.132 257 W HN 0.206 nan 8.180 nan 0.000 0.675 258 I N -2.384 118.265 120.570 0.133 0.000 2.793 258 I HA 0.310 4.452 4.170 -0.046 0.000 0.313 258 I C 0.193 176.347 176.117 0.060 0.000 0.998 258 I CA -0.942 60.396 61.300 0.063 0.000 1.140 258 I CB 0.795 38.811 38.000 0.026 0.000 1.327 258 I HN -0.342 nan 8.210 nan 0.000 0.491 259 D N 2.658 123.078 120.400 0.033 0.000 2.374 259 D HA 0.105 4.717 4.640 -0.046 0.000 0.240 259 D C 1.147 177.474 176.300 0.044 0.000 1.229 259 D CA -0.253 53.770 54.000 0.039 0.000 0.895 259 D CB 0.807 41.620 40.800 0.022 0.000 1.046 259 D HN 0.777 nan 8.370 nan 0.000 0.498 260 R N 3.047 123.582 120.500 0.058 0.000 2.115 260 R HA -0.072 4.241 4.340 -0.046 0.000 0.230 260 R C 1.100 177.436 176.300 0.061 0.000 1.111 260 R CA 0.762 56.898 56.100 0.059 0.000 0.976 260 R CB -0.052 30.287 30.300 0.065 0.000 0.870 260 R HN 0.166 nan 8.270 nan 0.000 0.445 261 E N 1.621 121.855 120.200 0.057 0.000 2.106 261 E HA -0.100 4.222 4.350 -0.046 0.000 0.192 261 E C 1.726 178.366 176.600 0.067 0.000 0.984 261 E CA 1.205 57.640 56.400 0.058 0.000 0.806 261 E CB -0.084 29.645 29.700 0.050 0.000 0.750 261 E HN 0.473 nan 8.360 nan 0.000 0.458 262 K N 0.316 120.753 120.400 0.061 0.000 2.057 262 K HA -0.104 4.189 4.320 -0.046 0.000 0.206 262 K C 2.157 178.820 176.600 0.105 0.000 1.050 262 K CA 0.668 56.997 56.287 0.070 0.000 0.935 262 K CB -0.181 32.344 32.500 0.042 0.000 0.715 262 K HN 0.011 nan 8.250 nan 0.000 0.439 263 L N 1.632 122.906 121.223 0.085 0.000 2.072 263 L HA -0.108 4.205 4.340 -0.046 0.000 0.205 263 L C 2.387 179.359 176.870 0.169 0.000 1.079 263 L CA 1.518 56.426 54.840 0.113 0.000 0.752 263 L CB -0.463 41.632 42.059 0.060 0.000 0.906 263 L HN 0.032 nan 8.230 nan 0.000 0.436 264 R N -0.888 119.686 120.500 0.123 0.000 2.083 264 R HA -0.163 4.150 4.340 -0.046 0.000 0.237 264 R C 2.131 178.512 176.300 0.136 0.000 1.137 264 R CA 1.866 58.039 56.100 0.122 0.000 0.951 264 R CB -0.340 30.014 30.300 0.090 0.000 0.851 264 R HN 0.446 nan 8.270 nan 0.000 0.434 265 S N 0.307 116.083 115.700 0.126 0.000 2.382 265 S HA -0.162 4.281 4.470 -0.046 0.000 0.228 265 S C 1.409 176.088 174.600 0.133 0.000 1.027 265 S CA 1.405 59.671 58.200 0.110 0.000 0.991 265 S CB -0.401 62.855 63.200 0.094 0.000 0.823 265 S HN 0.439 nan 8.310 nan 0.000 0.469 266 F N 2.074 122.056 119.950 0.053 0.000 2.113 266 F HA -0.021 4.481 4.527 -0.041 0.000 0.297 266 F C 1.837 177.692 175.800 0.091 0.000 1.103 266 F CA 1.110 59.146 58.000 0.059 0.000 1.248 266 F CB -0.294 38.736 39.000 0.050 0.000 0.999 266 F HN 0.092 nan 8.300 nan 0.000 0.475 267 I N 0.235 120.944 120.570 0.232 0.000 2.163 267 I HA -0.340 3.803 4.170 -0.046 0.000 0.243 267 I C 2.348 178.582 176.117 0.195 0.000 1.085 267 I CA 1.354 62.770 61.300 0.193 0.000 1.347 267 I CB -0.606 37.512 38.000 0.196 0.000 1.044 267 I HN 0.194 nan 8.210 nan 0.000 0.408 268 L N 0.483 121.793 121.223 0.146 0.000 2.131 268 L HA -0.193 4.119 4.340 -0.046 0.000 0.210 268 L C 2.737 179.587 176.870 -0.033 0.000 1.092 268 L CA 1.188 56.086 54.840 0.097 0.000 0.759 268 L CB -0.695 41.408 42.059 0.074 0.000 0.903 268 L HN 0.257 nan 8.230 nan 0.000 0.435 269 A N -1.304 121.462 122.820 -0.090 0.000 2.121 269 A HA -0.167 4.126 4.320 -0.046 0.000 0.218 269 A C 2.201 179.661 177.584 -0.207 0.000 1.154 269 A CA 1.264 53.207 52.037 -0.156 0.000 0.679 269 A CB -0.838 18.050 19.000 -0.187 0.000 0.795 269 A HN 0.557 nan 8.150 nan 0.000 0.458 270 C N -0.098 119.079 119.300 -0.206 0.000 2.539 270 C HA 0.109 4.542 4.460 -0.046 0.000 0.268 270 C C 1.154 176.050 174.990 -0.156 0.000 1.395 270 C CA -0.518 58.412 59.018 -0.147 0.000 1.757 270 C CB -1.463 26.256 27.740 -0.035 0.000 1.851 270 C HN 0.594 nan 8.230 nan 0.000 0.545 271 Q N 1.634 121.244 119.800 -0.317 0.000 2.392 271 Q HA 0.090 4.403 4.340 -0.046 0.000 0.262 271 Q C -0.166 175.673 176.000 -0.268 0.000 1.003 271 Q CA 0.456 55.957 55.803 -0.503 0.000 0.888 271 Q CB 0.451 28.896 28.738 -0.488 0.000 1.260 271 Q HN 0.316 nan 8.270 nan 0.000 0.435 272 D N 2.034 122.286 120.400 -0.246 0.000 2.396 272 D HA -0.016 4.597 4.640 -0.046 0.000 0.225 272 D C 0.655 176.844 176.300 -0.185 0.000 1.121 272 D CA -0.089 53.802 54.000 -0.181 0.000 0.853 272 D CB 0.810 41.508 40.800 -0.170 0.000 1.043 272 D HN 0.696 nan 8.370 nan 0.000 0.500 273 E N 1.906 122.013 120.200 -0.155 0.000 2.333 273 E HA -0.209 4.114 4.350 -0.046 0.000 0.198 273 E C 1.188 177.714 176.600 -0.124 0.000 1.007 273 E CA 1.182 57.493 56.400 -0.148 0.000 0.845 273 E CB 0.032 29.664 29.700 -0.113 0.000 0.766 273 E HN 0.503 nan 8.360 nan 0.000 0.507 274 E N 1.636 121.776 120.200 -0.100 0.000 2.127 274 E HA -0.060 4.263 4.350 -0.046 0.000 0.191 274 E C 2.036 178.599 176.600 -0.061 0.000 0.964 274 E CA 1.133 57.491 56.400 -0.070 0.000 0.832 274 E CB -0.759 28.912 29.700 -0.048 0.000 0.790 274 E HN 0.493 nan 8.360 nan 0.000 0.465 275 T N -3.635 110.876 114.554 -0.071 0.000 3.051 275 T HA 0.429 4.752 4.350 -0.046 0.000 0.255 275 T C 1.516 176.179 174.700 -0.062 0.000 1.085 275 T CA 1.144 63.223 62.100 -0.035 0.000 1.109 275 T CB -0.061 68.789 68.868 -0.031 0.000 0.921 275 T HN 1.593 nan 8.240 nan 0.000 0.488 276 G N 0.272 108.973 108.800 -0.166 0.000 2.828 276 G HA2 0.372 4.305 3.960 -0.046 0.000 0.463 276 G HA3 0.372 4.305 3.960 -0.046 0.000 0.463 276 G C 0.206 174.910 174.900 -0.327 0.000 1.394 276 G CA -0.381 44.597 45.100 -0.203 0.000 0.862 276 G HN 2.043 nan 8.290 nan 0.000 0.540 277 G N -2.249 106.531 108.800 -0.034 0.000 2.730 277 G HA2 0.385 4.318 3.960 -0.046 0.000 0.686 277 G HA3 0.385 4.318 3.960 -0.046 0.000 0.686 277 G C -0.536 174.231 174.900 -0.222 0.000 1.343 277 G CA 0.174 45.073 45.100 -0.336 0.000 0.826 277 G HN 1.748 nan 8.290 nan 0.000 0.582 278 F N 0.447 120.288 119.950 -0.182 0.000 2.522 278 F HA 0.822 5.322 4.527 -0.046 0.000 0.324 278 F C 0.888 176.661 175.800 -0.045 0.000 1.077 278 F CA 0.160 58.091 58.000 -0.114 0.000 0.944 278 F CB 2.189 41.115 39.000 -0.124 0.000 1.175 278 F HN 0.955 nan 8.300 nan 0.000 0.468 279 A N 0.817 123.704 122.820 0.112 0.000 2.288 279 A HA 0.479 4.772 4.320 -0.046 0.000 0.328 279 A C 0.496 178.019 177.584 -0.101 0.000 1.123 279 A CA -0.425 51.611 52.037 -0.002 0.000 0.861 279 A CB 0.452 19.425 19.000 -0.045 0.000 1.272 279 A HN 0.755 nan 8.150 nan 0.000 0.490 280 D N -0.251 119.922 120.400 -0.378 0.000 2.144 280 D HA -0.079 4.534 4.640 -0.046 0.000 0.199 280 D C 0.586 176.877 176.300 -0.015 0.000 0.984 280 D CA 1.327 55.115 54.000 -0.354 0.000 0.834 280 D CB -0.006 40.547 40.800 -0.411 0.000 0.955 280 D HN 0.476 nan 8.370 nan 0.000 0.465 281 R N -0.664 119.818 120.500 -0.031 0.000 2.808 281 R HA 0.483 4.796 4.340 -0.046 0.000 0.272 281 R C -2.806 173.442 176.300 -0.086 0.000 0.995 281 R CA -2.213 53.885 56.100 -0.003 0.000 0.917 281 R CB 2.020 32.362 30.300 0.070 0.000 1.217 281 R HN -0.103 nan 8.270 nan 0.000 0.471 282 P HA -0.009 nan 4.420 nan 0.000 0.264 282 P C 0.447 177.701 177.300 -0.076 0.000 1.193 282 P CA 1.122 64.136 63.100 -0.143 0.000 0.763 282 P CB 0.519 32.119 31.700 -0.167 0.000 0.810 283 G N 1.754 110.510 108.800 -0.074 0.000 2.179 283 G HA2 -0.209 3.724 3.960 -0.046 0.000 0.260 283 G HA3 -0.209 3.724 3.960 -0.046 0.000 0.260 283 G C 0.166 175.044 174.900 -0.036 0.000 0.977 283 G CA -0.104 44.966 45.100 -0.050 0.000 0.641 283 G HN 0.482 nan 8.290 nan 0.000 0.533 284 D N -0.339 120.038 120.400 -0.038 0.000 2.387 284 D HA 0.566 5.179 4.640 -0.046 0.000 0.251 284 D C 0.873 177.163 176.300 -0.018 0.000 1.141 284 D CA -0.517 53.471 54.000 -0.022 0.000 0.987 284 D CB 0.507 41.292 40.800 -0.026 0.000 1.116 284 D HN 0.183 nan 8.370 nan 0.000 0.491 285 M N 1.517 121.122 119.600 0.008 0.000 2.238 285 M HA 0.131 4.584 4.480 -0.046 0.000 0.350 285 M C -0.406 175.917 176.300 0.038 0.000 1.321 285 M CA -0.285 55.034 55.300 0.032 0.000 1.097 285 M CB 0.503 33.147 32.600 0.073 0.000 1.713 285 M HN 0.180 nan 8.290 nan 0.000 0.455 286 V N 2.645 122.571 119.914 0.020 0.000 3.185 286 V HA 0.745 4.838 4.120 -0.046 0.000 0.305 286 V C -0.595 175.603 176.094 0.172 0.000 1.090 286 V CA -0.412 61.903 62.300 0.025 0.000 1.107 286 V CB 1.152 32.870 31.823 -0.175 0.000 1.061 286 V HN 1.004 nan 8.190 nan 0.000 0.480 287 D N -0.076 120.472 120.400 0.247 0.000 2.622 287 D HA 0.483 5.096 4.640 -0.046 0.000 0.255 287 D C -2.728 173.754 176.300 0.302 0.000 1.246 287 D CA -1.598 52.611 54.000 0.350 0.000 0.795 287 D CB 1.318 42.320 40.800 0.337 0.000 1.369 287 D HN 0.233 nan 8.370 nan 0.000 0.425 288 P HA -0.030 nan 4.420 nan 0.000 0.218 288 P C 1.013 178.274 177.300 -0.064 0.000 1.149 288 P CA 0.645 63.773 63.100 0.047 0.000 0.817 288 P CB -0.007 31.585 31.700 -0.180 0.000 0.785 289 F N 0.214 119.999 119.950 -0.276 0.000 2.075 289 F HA -0.229 4.270 4.527 -0.047 0.000 0.297 289 F C 2.054 177.478 175.800 -0.627 0.000 1.113 289 F CA 1.891 59.403 58.000 -0.812 0.000 1.218 289 F CB -0.866 37.566 39.000 -0.947 0.000 0.984 289 F HN -0.001 nan 8.300 nan 0.000 0.472 290 H N -1.163 117.941 119.070 0.057 0.000 2.495 290 H HA -0.037 4.491 4.556 -0.046 0.000 0.287 290 H C 2.107 177.319 175.328 -0.193 0.000 1.033 290 H CA 1.562 57.614 56.048 0.007 0.000 1.307 290 H CB -0.392 29.467 29.762 0.162 0.000 1.401 290 H HN 0.239 nan 8.280 nan 0.000 0.555 291 T N 0.822 115.322 114.554 -0.090 0.000 2.770 291 T HA -0.122 4.201 4.350 -0.046 0.000 0.263 291 T C 2.019 176.433 174.700 -0.476 0.000 1.039 291 T CA 1.010 63.035 62.100 -0.126 0.000 1.142 291 T CB -0.310 68.618 68.868 0.100 0.000 0.868 291 T HN 0.136 nan 8.240 nan 0.000 0.435 292 L N 0.851 121.693 121.223 -0.634 0.000 1.989 292 L HA -0.032 4.280 4.340 -0.046 0.000 0.211 292 L C 1.894 178.141 176.870 -1.038 0.000 1.071 292 L CA 1.926 56.211 54.840 -0.925 0.000 0.749 292 L CB -1.010 40.266 42.059 -1.304 0.000 0.890 292 L HN 0.166 nan 8.230 nan 0.000 0.431 293 F N 0.019 119.504 119.950 -0.775 0.000 2.325 293 F HA 0.113 4.614 4.527 -0.044 0.000 0.299 293 F C 2.445 177.921 175.800 -0.541 0.000 1.090 293 F CA 0.760 58.312 58.000 -0.746 0.000 1.392 293 F CB -1.585 36.887 39.000 -0.880 0.000 1.053 293 F HN 0.178 nan 8.300 nan 0.000 0.521 294 G N 0.753 109.217 108.800 -0.559 0.000 2.433 294 G HA2 -0.202 3.731 3.960 -0.046 0.000 0.216 294 G HA3 -0.202 3.731 3.960 -0.046 0.000 0.216 294 G C 1.743 176.174 174.900 -0.782 0.000 1.186 294 G CA 0.791 45.375 45.100 -0.860 0.000 0.779 294 G HN 0.185 nan 8.290 nan 0.000 0.543 295 I N 1.738 121.833 120.570 -0.793 0.000 2.315 295 I HA -0.060 4.083 4.170 -0.046 0.000 0.248 295 I C 3.209 179.165 176.117 -0.267 0.000 1.117 295 I CA 1.155 62.192 61.300 -0.438 0.000 1.404 295 I CB -1.141 36.654 38.000 -0.342 0.000 1.071 295 I HN 0.263 nan 8.210 nan 0.000 0.419 296 A N 0.845 123.473 122.820 -0.319 0.000 1.930 296 A HA -0.043 4.250 4.320 -0.046 0.000 0.217 296 A C 2.489 180.111 177.584 0.064 0.000 1.175 296 A CA 1.616 53.542 52.037 -0.185 0.000 0.627 296 A CB -1.209 17.482 19.000 -0.515 0.000 0.815 296 A HN 0.410 nan 8.150 nan 0.000 0.443 297 G N 0.004 108.830 108.800 0.042 0.000 2.421 297 G HA2 -0.186 3.747 3.960 -0.046 0.000 0.216 297 G HA3 -0.186 3.747 3.960 -0.046 0.000 0.216 297 G C 1.547 176.471 174.900 0.040 0.000 1.171 297 G CA 1.030 46.180 45.100 0.083 0.000 0.775 297 G HN 0.424 nan 8.290 nan 0.000 0.543 298 L N 0.610 121.825 121.223 -0.013 0.000 2.042 298 L HA -0.132 4.181 4.340 -0.046 0.000 0.210 298 L C 3.119 180.007 176.870 0.031 0.000 1.076 298 L CA 1.387 56.236 54.840 0.015 0.000 0.749 298 L CB -0.416 41.645 42.059 0.003 0.000 0.893 298 L HN 0.365 nan 8.230 nan 0.000 0.432 299 S N 0.029 115.743 115.700 0.024 0.000 2.368 299 S HA -0.143 4.299 4.470 -0.046 0.000 0.225 299 S C 2.015 176.656 174.600 0.069 0.000 1.030 299 S CA 1.062 59.288 58.200 0.042 0.000 0.999 299 S CB -0.197 63.023 63.200 0.034 0.000 0.844 299 S HN 0.300 nan 8.310 nan 0.000 0.459 300 L N 0.919 122.200 121.223 0.097 0.000 2.081 300 L HA -0.100 4.213 4.340 -0.046 0.000 0.212 300 L C 2.128 179.029 176.870 0.053 0.000 1.080 300 L CA 1.164 56.052 54.840 0.080 0.000 0.754 300 L CB -0.454 41.644 42.059 0.065 0.000 0.893 300 L HN 0.366 nan 8.230 nan 0.000 0.433 301 L N -0.595 120.659 121.223 0.051 0.000 2.552 301 L HA 0.063 4.375 4.340 -0.046 0.000 0.227 301 L C 1.196 178.095 176.870 0.048 0.000 1.146 301 L CA 0.601 55.470 54.840 0.049 0.000 0.858 301 L CB -0.365 41.725 42.059 0.052 0.000 0.969 301 L HN 0.529 nan 8.230 nan 0.000 0.451 302 G N 0.878 109.707 108.800 0.047 0.000 2.167 302 G HA2 -0.234 3.698 3.960 -0.046 0.000 0.194 302 G HA3 -0.234 3.698 3.960 -0.046 0.000 0.194 302 G C -0.025 174.900 174.900 0.042 0.000 1.027 302 G CA -0.127 44.999 45.100 0.043 0.000 0.717 302 G HN 0.343 nan 8.290 nan 0.000 0.501 303 E N 0.462 120.688 120.200 0.043 0.000 2.265 303 E HA 0.564 4.886 4.350 -0.046 0.000 0.272 303 E C 1.395 178.019 176.600 0.039 0.000 1.067 303 E CA 1.113 57.539 56.400 0.044 0.000 0.900 303 E CB 0.454 30.184 29.700 0.049 0.000 1.017 303 E HN 0.712 nan 8.360 nan 0.000 0.431 304 E N 3.922 124.144 120.200 0.037 0.000 2.204 304 E HA -0.234 4.088 4.350 -0.046 0.000 0.195 304 E C 1.403 178.023 176.600 0.033 0.000 0.990 304 E CA 1.775 58.195 56.400 0.033 0.000 0.821 304 E CB -0.689 29.029 29.700 0.030 0.000 0.750 304 E HN 0.801 nan 8.360 nan 0.000 0.477 305 Q N -0.951 118.872 119.800 0.038 0.000 2.482 305 Q HA 0.269 4.582 4.340 -0.046 0.000 0.209 305 Q C 0.082 176.104 176.000 0.037 0.000 0.961 305 Q CA 0.096 55.922 55.803 0.039 0.000 0.945 305 Q CB 0.087 28.853 28.738 0.046 0.000 1.012 305 Q HN 0.557 nan 8.270 nan 0.000 0.515 306 I N 0.792 121.381 120.570 0.032 0.000 2.474 306 I HA 0.215 4.358 4.170 -0.046 0.000 0.294 306 I C -0.173 175.955 176.117 0.019 0.000 1.005 306 I CA -0.987 60.326 61.300 0.021 0.000 1.113 306 I CB 1.779 39.786 38.000 0.013 0.000 1.289 306 I HN -0.139 nan 8.210 nan 0.000 0.436 307 K N 5.375 125.782 120.400 0.012 0.000 2.355 307 K HA 0.212 4.505 4.320 -0.046 0.000 0.270 307 K C -2.378 174.236 176.600 0.024 0.000 1.003 307 K CA -1.331 54.967 56.287 0.017 0.000 0.957 307 K CB -0.029 32.477 32.500 0.011 0.000 0.939 307 K HN 0.214 nan 8.250 nan 0.000 0.482 308 P HA -0.029 nan 4.420 nan 0.000 0.268 308 P C -0.795 176.545 177.300 0.066 0.000 1.204 308 P CA -0.146 62.986 63.100 0.053 0.000 0.768 308 P CB 0.672 32.405 31.700 0.054 0.000 0.842 309 V N 2.882 122.856 119.914 0.098 0.000 2.581 309 V HA 0.376 4.469 4.120 -0.046 0.000 0.303 309 V C -0.007 176.219 176.094 0.220 0.000 1.041 309 V CA -0.647 61.733 62.300 0.134 0.000 0.907 309 V CB 1.863 33.759 31.823 0.121 0.000 0.994 309 V HN 0.576 nan 8.190 nan 0.000 0.442 310 S N 7.864 123.719 115.700 0.259 0.000 2.488 310 S HA 0.317 4.760 4.470 -0.046 0.000 0.278 310 S C -1.240 173.642 174.600 0.470 0.000 1.259 310 S CA -0.719 57.679 58.200 0.330 0.000 1.061 310 S CB 1.087 64.524 63.200 0.395 0.000 0.910 310 S HN 0.771 nan 8.310 nan 0.000 0.491 311 P HA -0.030 nan 4.420 nan 0.000 0.226 311 P C 1.273 178.763 177.300 0.317 0.000 1.153 311 P CA 0.522 63.764 63.100 0.236 0.000 0.777 311 P CB 0.073 31.784 31.700 0.018 0.000 0.794 312 V N -1.469 118.604 119.914 0.264 0.000 2.426 312 V HA -0.036 4.056 4.120 -0.046 0.000 0.242 312 V C 2.037 178.248 176.094 0.194 0.000 1.036 312 V CA 1.551 63.895 62.300 0.073 0.000 1.044 312 V CB -1.071 30.631 31.823 -0.201 0.000 0.688 312 V HN -0.067 nan 8.190 nan 0.000 0.462 313 F N -1.316 118.913 119.950 0.465 0.000 2.721 313 F HA 0.308 4.808 4.527 -0.044 0.000 0.301 313 F C 1.379 177.437 175.800 0.428 0.000 1.096 313 F CA 0.150 58.409 58.000 0.431 0.000 1.308 313 F CB -0.179 38.961 39.000 0.233 0.000 1.086 313 F HN 0.136 nan 8.300 nan 0.000 0.587 314 C N 2.386 122.030 119.300 0.573 0.000 3.727 314 C HA -0.223 4.209 4.460 -0.046 0.000 0.293 314 C C -0.095 174.988 174.990 0.155 0.000 1.339 314 C CA 0.087 59.192 59.018 0.145 0.000 2.150 314 C CB -2.348 25.277 27.740 -0.191 0.000 1.383 314 C HN 0.450 nan 8.230 nan 0.000 0.614 315 M N 1.037 120.752 119.600 0.192 0.000 2.569 315 M HA 0.456 4.908 4.480 -0.046 0.000 0.279 315 M C -2.489 173.861 176.300 0.084 0.000 1.253 315 M CA -1.694 53.679 55.300 0.122 0.000 0.867 315 M CB 2.090 34.785 32.600 0.158 0.000 1.727 315 M HN -0.115 nan 8.290 nan 0.000 0.467 316 P HA -0.030 nan 4.420 nan 0.000 0.262 316 P C 0.038 177.372 177.300 0.055 0.000 1.182 316 P CA 0.269 63.388 63.100 0.031 0.000 0.761 316 P CB 0.435 32.138 31.700 0.004 0.000 0.795 317 E N 3.288 123.531 120.200 0.072 0.000 2.171 317 E HA -0.248 4.075 4.350 -0.046 0.000 0.197 317 E C 1.592 178.219 176.600 0.045 0.000 0.997 317 E CA 1.567 58.012 56.400 0.076 0.000 0.810 317 E CB -0.102 29.644 29.700 0.078 0.000 0.738 317 E HN 0.700 nan 8.360 nan 0.000 0.467 318 E N 0.607 120.827 120.200 0.033 0.000 2.153 318 E HA -0.133 4.190 4.350 -0.046 0.000 0.194 318 E C 2.153 178.760 176.600 0.012 0.000 0.988 318 E CA 1.294 57.707 56.400 0.022 0.000 0.811 318 E CB -0.373 29.339 29.700 0.020 0.000 0.746 318 E HN 0.008 nan 8.360 nan 0.000 0.466 319 V N 1.623 121.541 119.914 0.007 0.000 2.295 319 V HA -0.252 3.841 4.120 -0.046 0.000 0.246 319 V C 2.481 178.556 176.094 -0.033 0.000 1.049 319 V CA 1.725 64.019 62.300 -0.011 0.000 1.024 319 V CB -0.487 31.327 31.823 -0.015 0.000 0.648 319 V HN 0.279 nan 8.190 nan 0.000 0.447 320 L N -0.168 121.035 121.223 -0.033 0.000 2.141 320 L HA -0.200 4.112 4.340 -0.046 0.000 0.209 320 L C 3.084 179.933 176.870 -0.034 0.000 1.094 320 L CA 1.804 56.603 54.840 -0.068 0.000 0.763 320 L CB -1.081 40.955 42.059 -0.039 0.000 0.908 320 L HN 0.504 nan 8.230 nan 0.000 0.437 321 Q N 0.484 120.283 119.800 -0.002 0.000 2.096 321 Q HA -0.275 4.037 4.340 -0.046 0.000 0.204 321 Q C 2.322 178.319 176.000 -0.005 0.000 0.982 321 Q CA 1.999 57.805 55.803 0.005 0.000 0.850 321 Q CB -0.936 27.811 28.738 0.016 0.000 0.901 321 Q HN 0.438 nan 8.270 nan 0.000 0.422 322 R N 0.217 120.712 120.500 -0.009 0.000 2.091 322 R HA -0.116 4.197 4.340 -0.046 0.000 0.238 322 R C 2.166 178.455 176.300 -0.018 0.000 1.136 322 R CA 2.131 58.226 56.100 -0.009 0.000 0.959 322 R CB -0.502 29.795 30.300 -0.006 0.000 0.856 322 R HN 0.649 nan 8.270 nan 0.000 0.437 323 V N -1.729 118.161 119.914 -0.040 0.000 3.649 323 V HA 0.105 4.198 4.120 -0.046 0.000 0.275 323 V C 0.654 176.720 176.094 -0.046 0.000 1.281 323 V CA 0.663 62.933 62.300 -0.051 0.000 1.143 323 V CB -0.965 30.805 31.823 -0.089 0.000 0.892 323 V HN 0.530 nan 8.190 nan 0.000 0.441 324 N N -0.054 118.626 118.700 -0.033 0.000 2.758 324 N HA -0.191 4.522 4.740 -0.046 0.000 0.248 324 N C -0.254 175.242 175.510 -0.022 0.000 1.076 324 N CA 0.678 53.718 53.050 -0.018 0.000 0.696 324 N CB -0.545 37.938 38.487 -0.008 0.000 0.979 324 N HN 0.621 nan 8.380 nan 0.000 0.550 325 V N 1.244 121.130 119.914 -0.047 0.000 2.327 325 V HA 0.365 4.458 4.120 -0.046 0.000 0.272 325 V C -0.693 175.419 176.094 0.031 0.000 1.019 325 V CA -0.189 62.086 62.300 -0.041 0.000 0.814 325 V CB 1.264 32.993 31.823 -0.157 0.000 1.040 325 V HN 0.207 nan 8.190 nan 0.000 0.440 326 Q N 6.295 126.150 119.800 0.091 0.000 3.090 326 Q HA 0.401 4.714 4.340 -0.046 0.000 0.241 326 Q C -2.571 173.505 176.000 0.128 0.000 0.958 326 Q CA -1.537 54.346 55.803 0.133 0.000 0.715 326 Q CB 1.728 30.516 28.738 0.084 0.000 1.298 326 Q HN 0.626 nan 8.270 nan 0.000 0.468 327 P HA 0.009 nan 4.420 nan 0.000 0.264 327 P C -0.083 177.260 177.300 0.071 0.000 1.183 327 P CA 0.325 63.486 63.100 0.102 0.000 0.763 327 P CB 0.492 32.244 31.700 0.087 0.000 0.807 328 E N 2.993 123.223 120.200 0.049 0.000 2.384 328 E HA 0.245 4.568 4.350 -0.046 0.000 0.266 328 E C -0.060 176.559 176.600 0.031 0.000 1.012 328 E CA -0.187 56.237 56.400 0.039 0.000 0.901 328 E CB -0.042 29.678 29.700 0.032 0.000 0.967 328 E HN 0.481 nan 8.360 nan 0.000 0.435 329 L N 1.336 122.574 121.223 0.025 0.000 2.347 329 L HA 0.624 4.936 4.340 -0.046 0.000 0.268 329 L C 0.717 177.593 176.870 0.009 0.000 1.019 329 L CA -1.226 53.622 54.840 0.012 0.000 0.806 329 L CB 1.427 43.490 42.059 0.007 0.000 1.339 329 L HN 0.453 nan 8.230 nan 0.000 0.463 330 V N 0.000 119.913 119.914 -0.002 0.000 2.409 330 V HA 0.000 4.093 4.120 -0.046 0.000 0.244 330 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 330 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 330 V HN 0.000 nan 8.190 nan 0.000 0.556