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 3dbv_1_P DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDTGXGANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.571 177.584 -0.021 0.000 1.274 0 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 0 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 1 V N 3.815 123.713 119.914 -0.026 0.000 2.479 1 V HA 0.287 4.405 4.120 -0.003 0.000 0.281 1 V C -0.102 175.972 176.094 -0.033 0.000 1.031 1 V CA -0.134 62.150 62.300 -0.027 0.000 1.038 1 V CB 0.436 32.241 31.823 -0.030 0.000 0.981 1 V HN 0.371 nan 8.190 nan 0.000 0.478 2 K N 5.560 125.944 120.400 -0.026 0.000 2.412 2 K HA 0.344 4.662 4.320 -0.003 0.000 0.284 2 K C -0.639 175.926 176.600 -0.058 0.000 1.046 2 K CA -0.181 56.089 56.287 -0.029 0.000 0.999 2 K CB 1.197 33.692 32.500 -0.008 0.000 0.941 2 K HN 0.550 nan 8.250 nan 0.000 0.474 3 V N 1.720 121.591 119.914 -0.072 0.000 2.715 3 V HA 0.550 4.668 4.120 -0.003 0.000 0.310 3 V C 0.355 176.350 176.094 -0.166 0.000 1.054 3 V CA -0.816 61.411 62.300 -0.120 0.000 0.928 3 V CB 2.069 33.836 31.823 -0.094 0.000 1.007 3 V HN 0.934 nan 8.190 nan 0.000 0.437 4 G N 3.324 111.927 108.800 -0.329 0.000 2.566 4 G HA2 0.760 4.718 3.960 -0.003 0.000 0.311 4 G HA3 0.760 4.718 3.960 -0.003 0.000 0.311 4 G C -1.248 173.368 174.900 -0.474 0.000 1.322 4 G CA -0.524 44.259 45.100 -0.527 0.000 0.969 4 G HN 0.574 nan 8.290 nan 0.000 0.490 5 I N 1.506 121.931 120.570 -0.243 0.000 2.404 5 I HA 0.260 4.428 4.170 -0.003 0.000 0.293 5 I C -0.630 175.516 176.117 0.047 0.000 0.992 5 I CA -0.948 60.317 61.300 -0.058 0.000 1.149 5 I CB 2.290 40.380 38.000 0.151 0.000 1.315 5 I HN 0.340 nan 8.210 nan 0.000 0.446 6 N N 4.747 123.502 118.700 0.092 0.000 2.546 6 N HA 0.564 5.302 4.740 -0.003 0.000 0.238 6 N C -0.337 175.344 175.510 0.286 0.000 0.984 6 N CA 0.020 53.245 53.050 0.292 0.000 0.935 6 N CB 1.138 39.851 38.487 0.377 0.000 1.122 6 N HN 0.860 nan 8.380 nan 0.000 0.510 7 G N 2.965 111.937 108.800 0.286 0.000 2.860 7 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.547 7 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.547 7 G C -0.734 174.344 174.900 0.297 0.000 1.103 7 G CA -0.803 44.452 45.100 0.257 0.000 1.126 7 G HN 0.461 nan 8.290 nan 0.000 0.490 8 F N 3.585 123.590 119.950 0.092 0.000 2.752 8 F HA 0.500 5.024 4.527 -0.005 0.000 0.332 8 F C 1.286 177.124 175.800 0.063 0.000 1.188 8 F CA -0.109 57.931 58.000 0.066 0.000 1.296 8 F CB -0.084 38.938 39.000 0.038 0.000 1.526 8 F HN 0.539 nan 8.300 nan 0.000 0.576 9 G N 1.349 110.192 108.800 0.072 0.000 3.348 9 G HA2 0.060 4.018 3.960 -0.003 0.000 0.180 9 G HA3 0.060 4.018 3.960 -0.003 0.000 0.180 9 G C 1.413 176.289 174.900 -0.039 0.000 1.915 9 G CA -0.092 45.020 45.100 0.021 0.000 0.937 9 G HN 0.146 nan 8.290 nan 0.000 0.564 10 R N -0.508 120.000 120.500 0.013 0.000 2.057 10 R HA 0.194 4.532 4.340 -0.003 0.000 0.224 10 R C 2.495 178.815 176.300 0.034 0.000 1.136 10 R CA 0.349 56.467 56.100 0.029 0.000 0.968 10 R CB -0.984 29.355 30.300 0.065 0.000 0.863 10 R HN 0.330 nan 8.270 nan 0.000 0.433 11 I N 0.327 120.933 120.570 0.059 0.000 2.353 11 I HA -0.061 4.107 4.170 -0.003 0.000 0.248 11 I C 2.265 178.429 176.117 0.078 0.000 1.119 11 I CA 1.325 62.684 61.300 0.099 0.000 1.417 11 I CB -1.635 36.452 38.000 0.145 0.000 1.078 11 I HN 0.188 nan 8.210 nan 0.000 0.421 12 G N 0.754 109.589 108.800 0.058 0.000 2.418 12 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.217 12 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.217 12 G C 1.914 176.766 174.900 -0.080 0.000 1.158 12 G CA 0.263 45.417 45.100 0.091 0.000 0.771 12 G HN 0.289 nan 8.290 nan 0.000 0.545 13 R N 0.106 120.362 120.500 -0.407 0.000 2.092 13 R HA -0.002 4.337 4.340 -0.003 0.000 0.231 13 R C 2.360 178.585 176.300 -0.125 0.000 1.119 13 R CA 1.026 56.765 56.100 -0.601 0.000 0.970 13 R CB -0.252 29.682 30.300 -0.610 0.000 0.864 13 R HN 0.285 nan 8.270 nan 0.000 0.440 14 N N 0.354 119.019 118.700 -0.059 0.000 2.216 14 N HA -0.103 4.636 4.740 -0.003 0.000 0.183 14 N C 1.833 177.347 175.510 0.007 0.000 1.017 14 N CA 0.901 53.939 53.050 -0.021 0.000 0.861 14 N CB -0.032 38.441 38.487 -0.023 0.000 0.986 14 N HN 0.006 nan 8.380 nan 0.000 0.428 15 V N 1.229 121.169 119.914 0.044 0.000 2.490 15 V HA -0.200 3.918 4.120 -0.003 0.000 0.250 15 V C 1.951 178.067 176.094 0.037 0.000 1.061 15 V CA 1.178 63.493 62.300 0.025 0.000 1.064 15 V CB -0.595 31.267 31.823 0.065 0.000 0.670 15 V HN 0.177 nan 8.190 nan 0.000 0.461 16 F N 1.206 121.158 119.950 0.002 0.000 2.060 16 F HA -0.146 4.381 4.527 -0.001 0.000 0.295 16 F C 2.601 178.393 175.800 -0.014 0.000 1.120 16 F CA 1.774 59.806 58.000 0.054 0.000 1.205 16 F CB -0.330 38.791 39.000 0.202 0.000 0.986 16 F HN -0.085 nan 8.300 nan 0.000 0.470 17 R N 0.267 120.843 120.500 0.128 0.000 2.119 17 R HA -0.233 4.105 4.340 -0.003 0.000 0.246 17 R C 2.382 178.585 176.300 -0.161 0.000 1.146 17 R CA 1.540 57.640 56.100 0.000 0.000 0.962 17 R CB -0.939 29.387 30.300 0.042 0.000 0.863 17 R HN 0.464 nan 8.270 nan 0.000 0.442 18 A N 0.846 123.535 122.820 -0.218 0.000 1.898 18 A HA -0.038 4.280 4.320 -0.003 0.000 0.216 18 A C 2.356 179.724 177.584 -0.360 0.000 1.181 18 A CA 1.394 53.179 52.037 -0.420 0.000 0.620 18 A CB -0.581 17.962 19.000 -0.762 0.000 0.819 18 A HN 0.401 nan 8.150 nan 0.000 0.442 19 A N 0.034 122.659 122.820 -0.325 0.000 1.948 19 A HA -0.123 4.196 4.320 -0.003 0.000 0.220 19 A C 2.016 179.416 177.584 -0.307 0.000 1.177 19 A CA 1.523 53.380 52.037 -0.301 0.000 0.636 19 A CB -0.698 18.122 19.000 -0.299 0.000 0.815 19 A HN 0.494 nan 8.150 nan 0.000 0.449 20 L N -0.995 119.999 121.223 -0.382 0.000 2.447 20 L HA -0.186 4.152 4.340 -0.003 0.000 0.225 20 L C 2.143 178.913 176.870 -0.166 0.000 1.148 20 L CA 1.263 55.926 54.840 -0.294 0.000 0.808 20 L CB -0.341 41.547 42.059 -0.284 0.000 0.928 20 L HN 0.463 nan 8.230 nan 0.000 0.448 21 K N -1.053 119.256 120.400 -0.151 0.000 2.308 21 K HA 0.044 4.362 4.320 -0.003 0.000 0.197 21 K C 0.630 177.182 176.600 -0.080 0.000 1.049 21 K CA -0.016 56.218 56.287 -0.089 0.000 0.991 21 K CB 0.078 32.544 32.500 -0.056 0.000 0.836 21 K HN 0.074 nan 8.250 nan 0.000 0.500 22 N N 2.177 120.813 118.700 -0.107 0.000 2.422 22 N HA 0.089 4.827 4.740 -0.003 0.000 0.266 22 N C -1.883 173.581 175.510 -0.077 0.000 1.007 22 N CA -2.086 50.915 53.050 -0.082 0.000 0.941 22 N CB 1.458 39.892 38.487 -0.088 0.000 1.115 22 N HN -0.118 nan 8.380 nan 0.000 0.492 23 P HA 0.052 nan 4.420 nan 0.000 0.231 23 P C 0.050 177.325 177.300 -0.042 0.000 1.168 23 P CA 0.482 63.554 63.100 -0.047 0.000 0.779 23 P CB 0.670 32.350 31.700 -0.034 0.000 0.844 24 D N 1.050 121.426 120.400 -0.040 0.000 2.182 24 D HA -0.067 4.572 4.640 -0.003 0.000 0.201 24 D C 1.405 177.681 176.300 -0.041 0.000 0.986 24 D CA 0.951 54.930 54.000 -0.034 0.000 0.847 24 D CB -0.230 40.553 40.800 -0.029 0.000 0.942 24 D HN 0.404 nan 8.370 nan 0.000 0.467 25 I N -2.600 117.937 120.570 -0.055 0.000 2.797 25 I HA 0.525 4.693 4.170 -0.003 0.000 0.307 25 I C -0.771 175.306 176.117 -0.067 0.000 1.033 25 I CA -0.975 60.289 61.300 -0.061 0.000 1.071 25 I CB 2.756 40.711 38.000 -0.074 0.000 1.255 25 I HN -0.331 nan 8.210 nan 0.000 0.445 26 E N 4.033 124.199 120.200 -0.057 0.000 2.302 26 E HA 0.349 4.697 4.350 -0.003 0.000 0.263 26 E C -1.818 174.762 176.600 -0.033 0.000 0.897 26 E CA -0.684 55.687 56.400 -0.049 0.000 0.809 26 E CB 2.260 31.943 29.700 -0.028 0.000 1.270 26 E HN 0.634 nan 8.360 nan 0.000 0.410 27 V N 5.576 125.473 119.914 -0.029 0.000 2.415 27 V HA 0.021 4.139 4.120 -0.003 0.000 0.267 27 V C 1.229 177.367 176.094 0.073 0.000 1.042 27 V CA 0.235 62.555 62.300 0.035 0.000 1.000 27 V CB 0.752 32.652 31.823 0.129 0.000 1.015 27 V HN 0.670 nan 8.190 nan 0.000 0.478 28 V N 2.138 122.081 119.914 0.048 0.000 3.621 28 V HA 0.707 4.825 4.120 -0.003 0.000 0.263 28 V C 0.668 176.808 176.094 0.077 0.000 1.272 28 V CA 0.657 62.993 62.300 0.060 0.000 1.080 28 V CB 0.087 31.939 31.823 0.048 0.000 0.816 28 V HN 0.805 nan 8.190 nan 0.000 0.451 29 A N 0.559 123.428 122.820 0.081 0.000 2.572 29 A HA 0.883 5.202 4.320 -0.003 0.000 0.295 29 A C -0.907 176.736 177.584 0.099 0.000 1.072 29 A CA 0.000 52.121 52.037 0.140 0.000 0.691 29 A CB 2.266 21.480 19.000 0.356 0.000 1.291 29 A HN 1.409 nan 8.150 nan 0.000 0.404 30 V N -0.637 119.321 119.914 0.074 0.000 2.932 30 V HA 0.843 4.961 4.120 -0.003 0.000 0.307 30 V C -1.093 175.057 176.094 0.092 0.000 1.147 30 V CA -0.840 61.457 62.300 -0.005 0.000 0.951 30 V CB 1.776 33.317 31.823 -0.470 0.000 1.031 30 V HN 1.029 nan 8.190 nan 0.000 0.426 31 N N 2.167 120.995 118.700 0.214 0.000 2.321 31 N HA 0.696 5.435 4.740 -0.003 0.000 0.299 31 N C -1.525 174.085 175.510 0.166 0.000 1.048 31 N CA -0.207 52.958 53.050 0.193 0.000 0.836 31 N CB 2.061 40.728 38.487 0.301 0.000 1.269 31 N HN 1.062 nan 8.380 nan 0.000 0.486 32 D N 0.886 121.355 120.400 0.115 0.000 2.648 32 D HA 0.205 4.843 4.640 -0.003 0.000 0.244 32 D C 0.062 176.421 176.300 0.098 0.000 1.244 32 D CA -0.257 53.823 54.000 0.134 0.000 0.772 32 D CB 2.000 42.893 40.800 0.154 0.000 1.379 32 D HN 0.490 nan 8.370 nan 0.000 0.428 33 T N 0.074 114.689 114.554 0.102 0.000 2.867 33 T HA 0.110 4.458 4.350 -0.003 0.000 0.268 33 T C 1.114 175.852 174.700 0.064 0.000 1.057 33 T CA 0.922 63.068 62.100 0.077 0.000 1.136 33 T CB -0.118 68.795 68.868 0.074 0.000 0.874 33 T HN 0.438 nan 8.240 nan 0.000 0.466 37 A N 0.627 123.460 122.820 0.022 0.000 1.873 37 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 37 A C 2.092 179.700 177.584 0.039 0.000 1.193 37 A CA 2.487 54.532 52.037 0.014 0.000 0.629 37 A CB -0.867 18.134 19.000 0.001 0.000 0.826 37 A HN 0.776 nan 8.150 nan 0.000 0.447 38 N N -0.654 118.073 118.700 0.044 0.000 2.205 38 N HA -0.095 4.643 4.740 -0.003 0.000 0.186 38 N C 1.527 177.096 175.510 0.097 0.000 1.015 38 N CA 1.783 54.872 53.050 0.064 0.000 0.862 38 N CB -0.553 37.963 38.487 0.049 0.000 0.986 38 N HN 0.456 nan 8.380 nan 0.000 0.429 39 T N 0.508 115.113 114.554 0.086 0.000 2.857 39 T HA 0.117 4.465 4.350 -0.003 0.000 0.266 39 T C 1.708 176.502 174.700 0.157 0.000 1.048 39 T CA 0.571 62.736 62.100 0.107 0.000 1.139 39 T CB -0.082 68.832 68.868 0.076 0.000 0.874 39 T HN 0.137 nan 8.240 nan 0.000 0.455 40 L N 0.597 121.905 121.223 0.142 0.000 2.109 40 L HA 0.093 4.431 4.340 -0.003 0.000 0.207 40 L C 2.965 179.933 176.870 0.164 0.000 1.086 40 L CA 0.995 55.950 54.840 0.192 0.000 0.760 40 L CB -0.654 41.515 42.059 0.182 0.000 0.910 40 L HN 0.194 nan 8.230 nan 0.000 0.437 41 A N -0.843 122.043 122.820 0.110 0.000 2.121 41 A HA -0.237 4.082 4.320 -0.003 0.000 0.218 41 A C 1.997 179.626 177.584 0.076 0.000 1.154 41 A CA 1.518 53.595 52.037 0.066 0.000 0.679 41 A CB -0.650 18.381 19.000 0.051 0.000 0.795 41 A HN 0.499 nan 8.150 nan 0.000 0.458 42 H N -0.440 118.675 119.070 0.076 0.000 2.320 42 H HA 0.197 4.755 4.556 0.003 0.000 0.309 42 H C 1.658 177.061 175.328 0.126 0.000 1.057 42 H CA 1.313 57.441 56.048 0.133 0.000 1.374 42 H CB -0.171 29.682 29.762 0.151 0.000 1.421 42 H HN 0.280 nan 8.280 nan 0.000 0.532 43 L N 0.232 121.578 121.223 0.205 0.000 2.349 43 L HA -0.127 4.211 4.340 -0.003 0.000 0.220 43 L C 2.093 178.959 176.870 -0.007 0.000 1.130 43 L CA 0.494 55.406 54.840 0.120 0.000 0.791 43 L CB -0.242 41.892 42.059 0.126 0.000 0.918 43 L HN 0.335 nan 8.230 nan 0.000 0.444 44 L N -0.142 121.060 121.223 -0.036 0.000 2.095 44 L HA -0.128 4.211 4.340 -0.003 0.000 0.204 44 L C 2.485 179.276 176.870 -0.132 0.000 1.080 44 L CA 1.676 56.460 54.840 -0.093 0.000 0.759 44 L CB -0.434 41.593 42.059 -0.054 0.000 0.914 44 L HN 0.064 nan 8.230 nan 0.000 0.439 45 K N -1.483 118.770 120.400 -0.246 0.000 2.031 45 K HA -0.114 4.204 4.320 -0.003 0.000 0.205 45 K C -0.359 175.877 176.600 -0.607 0.000 1.049 45 K CA 0.860 56.859 56.287 -0.480 0.000 0.939 45 K CB -0.025 32.036 32.500 -0.731 0.000 0.717 45 K HN 0.197 nan 8.250 nan 0.000 0.438 46 Y N 0.701 120.899 120.300 -0.170 0.000 2.331 46 Y HA 0.285 4.833 4.550 -0.003 0.000 0.338 46 Y C -0.564 175.302 175.900 -0.057 0.000 0.992 46 Y CA -1.374 56.647 58.100 -0.131 0.000 1.121 46 Y CB 1.449 39.773 38.460 -0.226 0.000 1.184 46 Y HN -0.043 nan 8.280 nan 0.000 0.469 47 D N 1.089 121.564 120.400 0.125 0.000 2.696 47 D HA 0.199 4.838 4.640 -0.003 0.000 0.251 47 D C 0.087 176.428 176.300 0.069 0.000 1.188 47 D CA -0.163 53.893 54.000 0.093 0.000 0.876 47 D CB 1.979 42.842 40.800 0.105 0.000 1.334 47 D HN 0.534 nan 8.370 nan 0.000 0.540 48 S N 1.613 117.343 115.700 0.050 0.000 2.440 48 S HA -0.084 4.384 4.470 -0.003 0.000 0.238 48 S C 1.767 176.339 174.600 -0.045 0.000 1.010 48 S CA 0.694 58.904 58.200 0.017 0.000 0.972 48 S CB 0.400 63.617 63.200 0.028 0.000 0.774 48 S HN 0.480 nan 8.310 nan 0.000 0.501 49 V N -0.043 119.801 119.914 -0.116 0.000 2.908 49 V HA 0.093 4.211 4.120 -0.003 0.000 0.240 49 V C 1.217 177.076 176.094 -0.392 0.000 1.117 49 V CA 0.653 62.769 62.300 -0.306 0.000 1.133 49 V CB -0.311 31.208 31.823 -0.507 0.000 0.857 49 V HN 0.483 nan 8.190 nan 0.000 0.478 50 H N 0.464 119.541 119.070 0.013 0.000 2.520 50 H HA 0.472 5.026 4.556 -0.003 0.000 0.284 50 H C 1.282 176.619 175.328 0.015 0.000 1.037 50 H CA 0.791 56.846 56.048 0.012 0.000 1.168 50 H CB 0.307 30.080 29.762 0.018 0.000 1.497 50 H HN 0.468 nan 8.280 nan 0.000 0.547 51 G N 1.748 110.598 108.800 0.084 0.000 2.698 51 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.233 51 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.233 51 G C -0.528 174.418 174.900 0.077 0.000 1.352 51 G CA -0.773 44.373 45.100 0.077 0.000 0.879 51 G HN 0.329 nan 8.290 nan 0.000 0.567 52 R N -0.810 119.727 120.500 0.062 0.000 2.390 52 R HA 0.569 4.907 4.340 -0.003 0.000 0.291 52 R C 0.546 176.830 176.300 -0.028 0.000 1.070 52 R CA -0.691 55.407 56.100 -0.004 0.000 1.014 52 R CB 0.840 31.149 30.300 0.015 0.000 1.007 52 R HN 0.686 nan 8.270 nan 0.000 0.466 53 L N 2.509 123.684 121.223 -0.079 0.000 2.410 53 L HA 0.106 4.445 4.340 -0.003 0.000 0.273 53 L C -0.583 176.268 176.870 -0.030 0.000 1.144 53 L CA 0.127 54.949 54.840 -0.031 0.000 0.863 53 L CB 0.369 42.415 42.059 -0.022 0.000 1.140 53 L HN 0.558 nan 8.230 nan 0.000 0.463 54 D N 5.775 126.174 120.400 -0.001 0.000 2.600 54 D HA 0.516 5.154 4.640 -0.003 0.000 0.226 54 D C -0.063 176.241 176.300 0.006 0.000 1.119 54 D CA 0.724 54.724 54.000 0.001 0.000 1.051 54 D CB -0.066 40.739 40.800 0.007 0.000 1.106 54 D HN 0.760 nan 8.370 nan 0.000 0.491 55 A N 1.013 123.833 122.820 -0.000 0.000 2.586 55 A HA 0.415 4.733 4.320 -0.003 0.000 0.291 55 A C -1.012 176.574 177.584 0.004 0.000 1.062 55 A CA -0.899 51.148 52.037 0.016 0.000 0.666 55 A CB 1.206 20.236 19.000 0.050 0.000 1.281 55 A HN 0.024 nan 8.150 nan 0.000 0.421 56 E N 1.226 121.436 120.200 0.017 0.000 1.996 56 E HA 0.358 4.707 4.350 -0.003 0.000 0.280 56 E C -0.858 175.753 176.600 0.018 0.000 1.092 56 E CA -0.084 56.323 56.400 0.012 0.000 0.862 56 E CB 1.086 30.797 29.700 0.019 0.000 1.066 56 E HN 0.336 nan 8.360 nan 0.000 0.396 57 V N 3.255 123.167 119.914 -0.004 0.000 2.383 57 V HA 0.249 4.367 4.120 -0.003 0.000 0.275 57 V C 0.278 176.373 176.094 0.002 0.000 1.036 57 V CA -0.300 61.998 62.300 -0.004 0.000 0.889 57 V CB 1.094 32.891 31.823 -0.043 0.000 0.985 57 V HN 0.628 nan 8.190 nan 0.000 0.459 58 S N 4.038 119.746 115.700 0.012 0.000 2.661 58 S HA 0.861 5.329 4.470 -0.003 0.000 0.285 58 S C -0.934 173.676 174.600 0.015 0.000 1.138 58 S CA -0.914 57.297 58.200 0.018 0.000 0.855 58 S CB 2.152 65.364 63.200 0.021 0.000 1.136 58 S HN 0.325 nan 8.310 nan 0.000 0.484 59 V N 1.608 121.534 119.914 0.020 0.000 2.540 59 V HA 0.554 4.672 4.120 -0.003 0.000 0.302 59 V C -0.692 175.410 176.094 0.014 0.000 1.035 59 V CA -0.660 61.649 62.300 0.016 0.000 0.873 59 V CB 1.531 33.368 31.823 0.024 0.000 0.992 59 V HN 0.937 nan 8.190 nan 0.000 0.428 60 N N 3.160 121.865 118.700 0.009 0.000 2.617 60 N HA 0.466 5.204 4.740 -0.003 0.000 0.263 60 N C 0.623 176.136 175.510 0.005 0.000 1.074 60 N CA 0.731 53.786 53.050 0.009 0.000 0.841 60 N CB 2.033 40.525 38.487 0.009 0.000 1.221 60 N HN 1.034 nan 8.380 nan 0.000 0.529 61 G N 3.293 112.096 108.800 0.006 0.000 2.889 61 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.308 61 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.308 61 G C 0.264 175.165 174.900 0.003 0.000 1.248 61 G CA -0.046 45.056 45.100 0.004 0.000 0.982 61 G HN 0.571 nan 8.290 nan 0.000 0.571 62 N N 2.396 121.095 118.700 -0.002 0.000 2.571 62 N HA 0.249 4.988 4.740 -0.003 0.000 0.298 62 N C -0.563 174.939 175.510 -0.013 0.000 1.671 62 N CA 0.045 53.092 53.050 -0.005 0.000 0.900 62 N CB -0.086 38.397 38.487 -0.006 0.000 1.365 62 N HN 0.639 nan 8.380 nan 0.000 0.493 63 N N -0.303 118.390 118.700 -0.012 0.000 2.405 63 N HA 0.481 5.220 4.740 -0.003 0.000 0.285 63 N C -0.953 174.544 175.510 -0.022 0.000 1.262 63 N CA -0.606 52.432 53.050 -0.020 0.000 0.773 63 N CB 2.381 40.862 38.487 -0.009 0.000 1.490 63 N HN -0.097 nan 8.380 nan 0.000 0.486 64 L N 1.385 122.585 121.223 -0.037 0.000 2.360 64 L HA 0.611 4.949 4.340 -0.003 0.000 0.271 64 L C -0.809 176.059 176.870 -0.003 0.000 1.057 64 L CA -0.841 53.978 54.840 -0.035 0.000 0.803 64 L CB 1.605 43.611 42.059 -0.089 0.000 1.207 64 L HN 0.229 nan 8.230 nan 0.000 0.445 65 V N 3.169 123.090 119.914 0.012 0.000 2.482 65 V HA 0.408 4.526 4.120 -0.003 0.000 0.295 65 V C -0.506 175.615 176.094 0.046 0.000 1.026 65 V CA -0.579 61.740 62.300 0.031 0.000 0.856 65 V CB 1.992 33.830 31.823 0.024 0.000 1.001 65 V HN 0.398 nan 8.190 nan 0.000 0.424 66 V N 4.664 124.626 119.914 0.081 0.000 2.447 66 V HA 0.507 4.625 4.120 -0.003 0.000 0.292 66 V C 0.082 176.235 176.094 0.097 0.000 1.021 66 V CA -0.747 61.621 62.300 0.114 0.000 0.850 66 V CB 1.569 33.533 31.823 0.235 0.000 1.005 66 V HN 0.961 nan 8.190 nan 0.000 0.426 67 N N 4.351 123.089 118.700 0.064 0.000 2.727 67 N HA -0.211 4.527 4.740 -0.003 0.000 0.251 67 N C 1.170 176.701 175.510 0.036 0.000 1.040 67 N CA 1.719 54.795 53.050 0.042 0.000 0.712 67 N CB -1.004 37.505 38.487 0.037 0.000 0.912 67 N HN 1.480 nan 8.380 nan 0.000 0.545 68 G N -0.997 107.824 108.800 0.034 0.000 2.640 68 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.226 68 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.226 68 G C 0.086 175.006 174.900 0.033 0.000 1.222 68 G CA 0.718 45.834 45.100 0.028 0.000 0.729 68 G HN 0.525 nan 8.290 nan 0.000 0.516 69 K N 2.020 122.444 120.400 0.041 0.000 2.416 69 K HA 0.428 4.746 4.320 -0.003 0.000 0.283 69 K C 0.244 176.876 176.600 0.053 0.000 1.037 69 K CA 0.155 56.469 56.287 0.045 0.000 0.995 69 K CB 1.099 33.629 32.500 0.050 0.000 0.938 69 K HN 0.520 nan 8.250 nan 0.000 0.475 70 E N 2.885 123.110 120.200 0.040 0.000 2.266 70 E HA 0.230 4.579 4.350 -0.003 0.000 0.277 70 E C -0.945 175.678 176.600 0.038 0.000 1.018 70 E CA -0.724 55.697 56.400 0.034 0.000 0.840 70 E CB 0.718 30.431 29.700 0.022 0.000 1.082 70 E HN 0.317 nan 8.360 nan 0.000 0.395 71 I N 4.631 125.217 120.570 0.027 0.000 2.433 71 I HA 0.199 4.367 4.170 -0.003 0.000 0.292 71 I C -0.509 175.605 176.117 -0.004 0.000 1.001 71 I CA -0.651 60.661 61.300 0.021 0.000 1.119 71 I CB 1.416 39.419 38.000 0.004 0.000 1.289 71 I HN 0.468 nan 8.210 nan 0.000 0.438 72 I N 6.945 127.525 120.570 0.016 0.000 2.471 72 I HA 0.139 4.307 4.170 -0.003 0.000 0.286 72 I C 0.103 176.215 176.117 -0.008 0.000 1.079 72 I CA -0.290 61.016 61.300 0.011 0.000 1.398 72 I CB 0.651 38.671 38.000 0.034 0.000 1.403 72 I HN 0.121 nan 8.210 nan 0.000 0.530 73 V N 8.196 128.090 119.914 -0.034 0.000 2.333 73 V HA 0.278 4.397 4.120 -0.003 0.000 0.274 73 V C 0.579 176.653 176.094 -0.034 0.000 1.028 73 V CA -0.731 61.535 62.300 -0.058 0.000 0.851 73 V CB 1.010 32.787 31.823 -0.077 0.000 1.000 73 V HN 0.652 nan 8.190 nan 0.000 0.456 74 K N 3.049 123.436 120.400 -0.023 0.000 2.106 74 K HA 0.841 5.160 4.320 -0.003 0.000 0.246 74 K C -0.102 176.488 176.600 -0.018 0.000 0.987 74 K CA -0.597 55.665 56.287 -0.042 0.000 0.904 74 K CB 2.025 34.461 32.500 -0.106 0.000 1.071 74 K HN 0.644 nan 8.250 nan 0.000 0.453 75 A N 2.391 125.195 122.820 -0.027 0.000 3.453 75 A HA 0.170 4.488 4.320 -0.003 0.000 0.262 75 A C -1.065 176.514 177.584 -0.007 0.000 1.026 75 A CA -0.589 51.448 52.037 0.001 0.000 0.938 75 A CB 0.358 19.360 19.000 0.003 0.000 1.246 75 A HN 0.516 nan 8.150 nan 0.000 0.546 76 E N 0.432 120.624 120.200 -0.014 0.000 2.145 76 E HA 0.270 4.618 4.350 -0.003 0.000 0.270 76 E C 0.442 177.059 176.600 0.029 0.000 0.906 76 E CA -0.579 55.805 56.400 -0.026 0.000 0.761 76 E CB 2.127 31.771 29.700 -0.094 0.000 1.116 76 E HN 0.571 nan 8.360 nan 0.000 0.408 77 R N 1.438 121.964 120.500 0.042 0.000 2.193 77 R HA -0.073 4.266 4.340 -0.003 0.000 0.213 77 R C 0.068 176.421 176.300 0.089 0.000 1.055 77 R CA 0.652 56.813 56.100 0.102 0.000 0.995 77 R CB 0.359 30.713 30.300 0.090 0.000 0.893 77 R HN 0.292 nan 8.270 nan 0.000 0.459 78 D N -0.308 120.085 120.400 -0.010 0.000 2.329 78 D HA 0.161 4.800 4.640 -0.003 0.000 0.232 78 D C -1.988 174.203 176.300 -0.182 0.000 1.088 78 D CA -2.731 51.209 54.000 -0.099 0.000 0.835 78 D CB 1.929 42.683 40.800 -0.076 0.000 1.078 78 D HN -0.147 nan 8.370 nan 0.000 0.495 79 P HA -0.147 nan 4.420 nan 0.000 0.218 79 P C 0.845 177.959 177.300 -0.309 0.000 1.146 79 P CA 1.070 63.934 63.100 -0.394 0.000 0.813 79 P CB 0.110 31.336 31.700 -0.790 0.000 0.778 80 E N -0.228 119.822 120.200 -0.250 0.000 2.285 80 E HA -0.112 4.236 4.350 -0.003 0.000 0.194 80 E C 0.492 176.999 176.600 -0.154 0.000 0.997 80 E CA 0.834 57.129 56.400 -0.174 0.000 0.845 80 E CB -0.911 28.708 29.700 -0.134 0.000 0.782 80 E HN 0.368 nan 8.360 nan 0.000 0.491 81 N N 0.630 119.229 118.700 -0.168 0.000 2.320 81 N HA 0.201 4.939 4.740 -0.003 0.000 0.237 81 N C 0.877 176.247 175.510 -0.233 0.000 1.129 81 N CA -0.169 52.785 53.050 -0.160 0.000 0.854 81 N CB 0.504 38.919 38.487 -0.121 0.000 1.083 81 N HN 0.106 nan 8.380 nan 0.000 0.504 82 L N 0.244 121.263 121.223 -0.339 0.000 2.307 82 L HA 0.205 4.543 4.340 -0.003 0.000 0.211 82 L C 1.117 177.586 176.870 -0.669 0.000 1.099 82 L CA 0.043 54.507 54.840 -0.628 0.000 0.816 82 L CB -0.167 41.317 42.059 -0.959 0.000 0.952 82 L HN 0.242 nan 8.230 nan 0.000 0.455 83 A N -0.740 121.847 122.820 -0.389 0.000 2.822 83 A HA -0.248 4.071 4.320 -0.003 0.000 0.287 83 A C 0.887 178.403 177.584 -0.112 0.000 1.479 83 A CA 0.956 52.870 52.037 -0.204 0.000 0.779 83 A CB -2.550 16.357 19.000 -0.155 0.000 1.022 83 A HN 0.659 nan 8.150 nan 0.000 0.532 84 W N -1.070 120.252 121.300 0.036 0.000 2.321 84 W HA -0.116 4.542 4.660 -0.003 0.000 0.285 84 W C 2.192 178.722 176.519 0.018 0.000 1.213 84 W CA 1.067 58.430 57.345 0.031 0.000 1.205 84 W CB -0.287 29.201 29.460 0.047 0.000 1.134 84 W HN 0.702 nan 8.180 nan 0.000 0.549 85 G N -0.193 108.732 108.800 0.210 0.000 2.394 85 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.215 85 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.215 85 G C 1.230 176.180 174.900 0.084 0.000 1.165 85 G CA 0.948 46.124 45.100 0.126 0.000 0.784 85 G HN 0.374 nan 8.290 nan 0.000 0.535 86 E N 0.520 120.753 120.200 0.055 0.000 2.267 86 E HA -0.110 4.238 4.350 -0.003 0.000 0.197 86 E C 2.101 178.728 176.600 0.046 0.000 0.998 86 E CA 0.965 57.383 56.400 0.031 0.000 0.830 86 E CB -0.174 29.526 29.700 0.001 0.000 0.751 86 E HN 0.698 nan 8.360 nan 0.000 0.491 87 I N -4.681 115.938 120.570 0.082 0.000 4.018 87 I HA 0.450 4.618 4.170 -0.003 0.000 0.337 87 I C 1.224 177.400 176.117 0.099 0.000 1.327 87 I CA 0.227 61.584 61.300 0.094 0.000 1.100 87 I CB 0.785 38.860 38.000 0.125 0.000 1.025 87 I HN 0.093 nan 8.210 nan 0.000 0.396 88 G N 1.859 110.717 108.800 0.096 0.000 2.143 88 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.249 88 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.249 88 G C 0.183 175.124 174.900 0.068 0.000 0.981 88 G CA 0.101 45.245 45.100 0.072 0.000 0.665 88 G HN 0.259 nan 8.290 nan 0.000 0.528 89 V N 1.396 121.373 119.914 0.105 0.000 2.446 89 V HA 0.168 4.286 4.120 -0.003 0.000 0.276 89 V C 1.285 177.377 176.094 -0.003 0.000 1.030 89 V CA 0.705 63.024 62.300 0.032 0.000 1.033 89 V CB 1.157 32.983 31.823 0.005 0.000 0.993 89 V HN 0.353 nan 8.190 nan 0.000 0.477 90 D N 4.072 124.451 120.400 -0.035 0.000 2.202 90 D HA 0.174 4.812 4.640 -0.003 0.000 0.214 90 D C 0.579 176.844 176.300 -0.059 0.000 0.967 90 D CA 1.120 55.104 54.000 -0.027 0.000 0.871 90 D CB 0.514 41.304 40.800 -0.017 0.000 1.020 90 D HN 0.407 nan 8.370 nan 0.000 0.474 91 I N 1.192 121.701 120.570 -0.103 0.000 2.493 91 I HA 0.269 4.437 4.170 -0.003 0.000 0.298 91 I C -0.536 175.431 176.117 -0.250 0.000 0.998 91 I CA -0.737 60.485 61.300 -0.129 0.000 1.137 91 I CB 2.839 40.782 38.000 -0.094 0.000 1.310 91 I HN -0.344 nan 8.210 nan 0.000 0.445 92 V N 6.471 126.211 119.914 -0.290 0.000 2.487 92 V HA 0.315 4.434 4.120 -0.003 0.000 0.298 92 V C -0.174 175.738 176.094 -0.304 0.000 1.028 92 V CA -0.654 61.356 62.300 -0.482 0.000 0.860 92 V CB 2.397 33.753 31.823 -0.779 0.000 0.991 92 V HN 0.391 nan 8.190 nan 0.000 0.427 93 V N 4.259 124.023 119.914 -0.250 0.000 2.406 93 V HA 0.358 4.476 4.120 -0.003 0.000 0.272 93 V C 0.122 176.175 176.094 -0.068 0.000 1.043 93 V CA -0.479 61.759 62.300 -0.104 0.000 0.915 93 V CB 1.645 33.446 31.823 -0.037 0.000 0.988 93 V HN 0.906 nan 8.190 nan 0.000 0.466 94 E N 3.838 124.049 120.200 0.019 0.000 1.993 94 E HA 0.274 4.622 4.350 -0.003 0.000 0.271 94 E C 0.466 177.163 176.600 0.161 0.000 1.008 94 E CA -0.172 56.310 56.400 0.137 0.000 0.814 94 E CB 0.611 30.445 29.700 0.224 0.000 1.098 94 E HN 0.661 nan 8.360 nan 0.000 0.407 95 S N 1.177 116.974 115.700 0.162 0.000 2.741 95 S HA 0.029 4.498 4.470 -0.003 0.000 0.247 95 S C 1.151 175.822 174.600 0.118 0.000 1.050 95 S CA 0.071 58.355 58.200 0.139 0.000 1.025 95 S CB -0.073 63.212 63.200 0.142 0.000 0.897 95 S HN 0.432 nan 8.310 nan 0.000 0.508 96 T N -1.912 112.713 114.554 0.119 0.000 2.985 96 T HA 0.348 4.696 4.350 -0.003 0.000 0.266 96 T C 1.844 176.510 174.700 -0.057 0.000 1.076 96 T CA 1.029 63.154 62.100 0.042 0.000 1.135 96 T CB -0.735 68.132 68.868 -0.003 0.000 0.890 96 T HN 1.321 nan 8.240 nan 0.000 0.480 97 G N 1.779 110.541 108.800 -0.064 0.000 2.157 97 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.248 97 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.248 97 G C 0.928 175.722 174.900 -0.177 0.000 0.979 97 G CA 0.269 45.322 45.100 -0.079 0.000 0.650 97 G HN 0.600 nan 8.290 nan 0.000 0.529 98 R N -1.099 119.162 120.500 -0.400 0.000 2.446 98 R HA 0.342 4.680 4.340 -0.003 0.000 0.254 98 R C 0.089 175.998 176.300 -0.652 0.000 0.918 98 R CA 0.112 55.849 56.100 -0.604 0.000 1.069 98 R CB 0.377 30.140 30.300 -0.896 0.000 1.194 98 R HN 0.308 nan 8.270 nan 0.000 0.534 99 F N 1.164 121.162 119.950 0.080 0.000 2.798 99 F HA 0.225 4.750 4.527 -0.003 0.000 0.333 99 F C 1.016 176.866 175.800 0.084 0.000 1.324 99 F CA -0.809 57.240 58.000 0.082 0.000 1.183 99 F CB 0.517 39.583 39.000 0.110 0.000 1.132 99 F HN -0.143 nan 8.300 nan 0.000 0.521 100 T N -3.098 111.543 114.554 0.145 0.000 3.148 100 T HA 0.126 4.475 4.350 -0.003 0.000 0.253 100 T C 0.665 175.429 174.700 0.107 0.000 1.134 100 T CA 0.139 62.305 62.100 0.111 0.000 1.051 100 T CB -0.074 68.828 68.868 0.057 0.000 0.959 100 T HN 0.131 nan 8.240 nan 0.000 0.525 101 K N 0.958 121.435 120.400 0.127 0.000 2.182 101 K HA 0.444 4.762 4.320 -0.003 0.000 0.262 101 K C 0.961 177.625 176.600 0.107 0.000 0.957 101 K CA -0.983 55.365 56.287 0.100 0.000 0.842 101 K CB 1.749 34.301 32.500 0.087 0.000 1.099 101 K HN -0.164 nan 8.250 nan 0.000 0.438 102 R N 2.169 122.720 120.500 0.085 0.000 2.136 102 R HA -0.282 4.056 4.340 -0.003 0.000 0.242 102 R C 1.497 177.838 176.300 0.069 0.000 1.131 102 R CA 2.731 58.879 56.100 0.081 0.000 0.937 102 R CB -0.143 30.198 30.300 0.068 0.000 0.863 102 R HN 0.799 nan 8.270 nan 0.000 0.435 103 E N -0.139 120.095 120.200 0.056 0.000 2.219 103 E HA -0.200 4.148 4.350 -0.003 0.000 0.198 103 E C 1.235 177.847 176.600 0.019 0.000 0.998 103 E CA 1.887 58.309 56.400 0.037 0.000 0.818 103 E CB -0.153 29.568 29.700 0.034 0.000 0.741 103 E HN 0.428 nan 8.360 nan 0.000 0.477 104 D N 0.302 120.730 120.400 0.046 0.000 2.414 104 D HA 0.111 4.749 4.640 -0.003 0.000 0.237 104 D C 1.958 178.232 176.300 -0.044 0.000 0.975 104 D CA 1.147 55.151 54.000 0.006 0.000 0.917 104 D CB -0.156 40.749 40.800 0.175 0.000 1.061 104 D HN 0.298 nan 8.370 nan 0.000 0.480 105 A N 1.245 124.122 122.820 0.094 0.000 2.121 105 A HA 0.052 4.370 4.320 -0.003 0.000 0.218 105 A C 2.175 179.831 177.584 0.121 0.000 1.154 105 A CA 1.579 53.711 52.037 0.158 0.000 0.679 105 A CB -0.321 18.811 19.000 0.221 0.000 0.795 105 A HN 0.220 nan 8.150 nan 0.000 0.458 106 A N 0.369 123.228 122.820 0.064 0.000 1.898 106 A HA -0.130 4.189 4.320 -0.003 0.000 0.216 106 A C 1.991 179.590 177.584 0.024 0.000 1.181 106 A CA 1.618 53.694 52.037 0.064 0.000 0.620 106 A CB -0.433 18.596 19.000 0.048 0.000 0.819 106 A HN 0.523 nan 8.150 nan 0.000 0.442 107 K N -0.745 119.612 120.400 -0.072 0.000 2.189 107 K HA -0.250 4.068 4.320 -0.003 0.000 0.207 107 K C 1.857 178.408 176.600 -0.081 0.000 1.046 107 K CA 1.749 57.956 56.287 -0.134 0.000 0.928 107 K CB -0.419 31.919 32.500 -0.270 0.000 0.720 107 K HN 0.627 nan 8.250 nan 0.000 0.458 108 H N 0.480 119.613 119.070 0.105 0.000 2.357 108 H HA -0.052 4.502 4.556 -0.003 0.000 0.301 108 H C 2.220 177.659 175.328 0.184 0.000 1.082 108 H CA 1.174 57.364 56.048 0.237 0.000 1.342 108 H CB -0.221 29.670 29.762 0.214 0.000 1.389 108 H HN 0.151 nan 8.280 nan 0.000 0.511 109 L N 0.573 121.928 121.223 0.219 0.000 2.017 109 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 109 L C 2.394 179.318 176.870 0.091 0.000 1.073 109 L CA 1.337 56.255 54.840 0.131 0.000 0.745 109 L CB -0.394 41.719 42.059 0.089 0.000 0.894 109 L HN 0.219 nan 8.230 nan 0.000 0.432 110 E N 0.118 120.356 120.200 0.064 0.000 2.204 110 E HA -0.187 4.162 4.350 -0.003 0.000 0.195 110 E C 2.099 178.724 176.600 0.041 0.000 0.990 110 E CA 1.035 57.454 56.400 0.031 0.000 0.821 110 E CB -0.144 29.559 29.700 0.004 0.000 0.750 110 E HN 0.498 nan 8.360 nan 0.000 0.477 111 A N -0.229 122.640 122.820 0.082 0.000 2.169 111 A HA 0.249 4.567 4.320 -0.003 0.000 0.212 111 A C 1.765 179.429 177.584 0.133 0.000 1.153 111 A CA 1.014 53.103 52.037 0.087 0.000 0.756 111 A CB 0.086 19.143 19.000 0.095 0.000 0.813 111 A HN 0.357 nan 8.150 nan 0.000 0.471 112 G N -2.690 106.203 108.800 0.156 0.000 2.318 112 G HA2 0.252 4.211 3.960 -0.003 0.000 0.172 112 G HA3 0.252 4.211 3.960 -0.003 0.000 0.172 112 G C 0.380 175.375 174.900 0.159 0.000 1.002 112 G CA 0.036 45.223 45.100 0.145 0.000 0.697 112 G HN 1.286 nan 8.290 nan 0.000 0.483 113 A N 0.229 123.166 122.820 0.194 0.000 2.304 113 A HA 0.780 5.098 4.320 -0.003 0.000 0.271 113 A C 1.136 178.758 177.584 0.062 0.000 1.091 113 A CA 0.768 52.867 52.037 0.102 0.000 0.812 113 A CB 0.610 19.636 19.000 0.043 0.000 1.056 113 A HN 0.252 nan 8.150 nan 0.000 0.489 114 K N -0.063 120.357 120.400 0.034 0.000 2.214 114 K HA 0.117 4.435 4.320 -0.003 0.000 0.201 114 K C -0.049 176.597 176.600 0.076 0.000 1.049 114 K CA 0.691 56.998 56.287 0.034 0.000 0.978 114 K CB 0.091 32.612 32.500 0.035 0.000 0.842 114 K HN 0.454 nan 8.250 nan 0.000 0.474 115 K N 1.086 121.528 120.400 0.070 0.000 2.385 115 K HA 0.470 4.788 4.320 -0.003 0.000 0.248 115 K C -0.985 175.643 176.600 0.046 0.000 0.955 115 K CA -0.756 55.593 56.287 0.105 0.000 0.816 115 K CB 2.739 35.296 32.500 0.095 0.000 1.250 115 K HN -0.242 nan 8.250 nan 0.000 0.434 116 V N 2.949 122.909 119.914 0.077 0.000 2.638 116 V HA 0.502 4.620 4.120 -0.003 0.000 0.306 116 V C -0.487 175.633 176.094 0.044 0.000 1.052 116 V CA -0.822 61.505 62.300 0.045 0.000 0.885 116 V CB 1.920 33.812 31.823 0.115 0.000 0.999 116 V HN 0.586 nan 8.190 nan 0.000 0.424 117 I N 5.521 126.095 120.570 0.008 0.000 2.382 117 I HA 0.495 4.663 4.170 -0.003 0.000 0.286 117 I C -0.598 175.549 176.117 0.049 0.000 1.002 117 I CA -0.419 60.889 61.300 0.014 0.000 1.135 117 I CB 1.847 39.832 38.000 -0.025 0.000 1.288 117 I HN 0.424 nan 8.210 nan 0.000 0.448 118 I N 5.278 125.896 120.570 0.080 0.000 2.304 118 I HA 0.079 4.247 4.170 -0.003 0.000 0.291 118 I C 1.128 177.330 176.117 0.143 0.000 1.018 118 I CA -0.143 61.226 61.300 0.115 0.000 1.260 118 I CB 1.545 39.615 38.000 0.117 0.000 1.390 118 I HN 0.648 nan 8.210 nan 0.000 0.475 119 S N 4.949 120.755 115.700 0.177 0.000 3.048 119 S HA 0.519 4.987 4.470 -0.003 0.000 0.254 119 S C 0.242 174.967 174.600 0.209 0.000 1.084 119 S CA -0.234 58.148 58.200 0.303 0.000 1.195 119 S CB -0.448 62.932 63.200 0.301 0.000 0.870 119 S HN 0.751 nan 8.310 nan 0.000 0.483 120 A N 0.337 123.253 122.820 0.160 0.000 2.515 120 A HA 0.745 5.064 4.320 -0.003 0.000 0.292 120 A C -3.271 174.354 177.584 0.068 0.000 1.065 120 A CA -1.530 50.544 52.037 0.061 0.000 0.641 120 A CB -0.027 18.983 19.000 0.016 0.000 1.306 120 A HN 0.278 nan 8.150 nan 0.000 0.441 121 P HA 0.472 nan 4.420 nan 0.000 0.274 121 P C -1.006 176.316 177.300 0.036 0.000 1.264 121 P CA 0.145 63.264 63.100 0.031 0.000 0.795 121 P CB 0.291 31.997 31.700 0.010 0.000 1.064 122 K N 0.816 121.239 120.400 0.040 0.000 2.507 122 K HA 0.371 4.690 4.320 -0.003 0.000 0.251 122 K C -0.803 175.819 176.600 0.037 0.000 0.943 122 K CA -0.595 55.712 56.287 0.032 0.000 0.794 122 K CB 0.622 33.142 32.500 0.033 0.000 1.188 122 K HN 0.279 nan 8.250 nan 0.000 0.428 123 N N 1.960 120.676 118.700 0.028 0.000 2.738 123 N HA -0.174 4.565 4.740 -0.003 0.000 0.249 123 N C -0.562 174.971 175.510 0.038 0.000 1.047 123 N CA 1.054 54.123 53.050 0.031 0.000 0.707 123 N CB -0.741 37.768 38.487 0.036 0.000 0.937 123 N HN 0.806 nan 8.380 nan 0.000 0.545 124 E N -0.057 120.161 120.200 0.029 0.000 2.314 124 E HA 0.247 4.595 4.350 -0.003 0.000 0.262 124 E C 0.371 176.978 176.600 0.012 0.000 1.093 124 E CA -0.366 56.054 56.400 0.033 0.000 0.908 124 E CB 0.816 30.531 29.700 0.026 0.000 1.091 124 E HN -0.113 nan 8.360 nan 0.000 0.425 125 D N 0.631 121.044 120.400 0.021 0.000 2.123 125 D HA 0.042 4.680 4.640 -0.003 0.000 0.196 125 D C 0.626 176.811 176.300 -0.192 0.000 0.992 125 D CA 1.392 55.393 54.000 0.003 0.000 0.833 125 D CB 0.157 41.009 40.800 0.086 0.000 0.954 125 D HN 0.464 nan 8.370 nan 0.000 0.455 126 I N -1.477 118.952 120.570 -0.236 0.000 2.882 126 I HA 0.127 4.296 4.170 -0.003 0.000 0.298 126 I C -1.505 174.531 176.117 -0.134 0.000 1.462 126 I CA -0.360 60.761 61.300 -0.299 0.000 1.000 126 I CB 2.327 39.925 38.000 -0.670 0.000 1.340 126 I HN -0.314 nan 8.210 nan 0.000 0.462 127 T N 6.936 121.433 114.554 -0.095 0.000 2.779 127 T HA 0.661 5.009 4.350 -0.003 0.000 0.280 127 T C -0.601 174.067 174.700 -0.053 0.000 0.987 127 T CA -0.216 61.854 62.100 -0.051 0.000 0.966 127 T CB 0.831 69.680 68.868 -0.032 0.000 0.933 127 T HN 0.275 nan 8.240 nan 0.000 0.442 128 I N 2.706 123.246 120.570 -0.049 0.000 2.582 128 I HA 0.489 4.657 4.170 -0.003 0.000 0.292 128 I C -0.760 175.314 176.117 -0.073 0.000 1.066 128 I CA -1.105 60.157 61.300 -0.062 0.000 1.053 128 I CB 2.402 40.356 38.000 -0.077 0.000 1.241 128 I HN 0.240 nan 8.210 nan 0.000 0.421 129 V N 6.524 126.391 119.914 -0.078 0.000 2.326 129 V HA 0.308 4.426 4.120 -0.003 0.000 0.281 129 V C 0.341 176.372 176.094 -0.106 0.000 1.015 129 V CA -0.740 61.511 62.300 -0.081 0.000 0.823 129 V CB 1.383 33.168 31.823 -0.063 0.000 1.009 129 V HN 0.617 nan 8.190 nan 0.000 0.436 130 M N 3.485 123.005 119.600 -0.134 0.000 2.243 130 M HA 0.095 4.573 4.480 -0.003 0.000 0.365 130 M C 1.490 177.720 176.300 -0.117 0.000 1.327 130 M CA 1.660 56.863 55.300 -0.161 0.000 0.918 130 M CB -0.786 31.720 32.600 -0.157 0.000 1.894 130 M HN 1.045 nan 8.290 nan 0.000 0.473 131 G N 2.777 111.502 108.800 -0.126 0.000 2.195 131 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.246 131 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.246 131 G C 0.439 175.303 174.900 -0.060 0.000 0.984 131 G CA 0.216 45.269 45.100 -0.079 0.000 0.633 131 G HN 0.577 nan 8.290 nan 0.000 0.525 132 V N 0.158 120.030 119.914 -0.070 0.000 3.480 132 V HA 0.295 4.414 4.120 -0.003 0.000 0.263 132 V C 1.027 177.090 176.094 -0.050 0.000 1.442 132 V CA 1.302 63.570 62.300 -0.053 0.000 1.053 132 V CB 0.700 32.490 31.823 -0.055 0.000 0.846 132 V HN 0.839 nan 8.190 nan 0.000 0.440 133 N N 0.349 119.009 118.700 -0.067 0.000 2.170 133 N HA -0.076 4.662 4.740 -0.003 0.000 0.230 133 N C 1.213 176.693 175.510 -0.050 0.000 1.402 133 N CA 0.384 53.407 53.050 -0.044 0.000 0.830 133 N CB -0.340 38.129 38.487 -0.030 0.000 1.259 133 N HN 0.405 nan 8.380 nan 0.000 0.532 134 Q N 1.099 120.817 119.800 -0.137 0.000 2.437 134 Q HA -0.122 4.217 4.340 -0.003 0.000 0.210 134 Q C 0.384 176.364 176.000 -0.034 0.000 0.972 134 Q CA 1.502 57.163 55.803 -0.238 0.000 0.903 134 Q CB -0.345 27.997 28.738 -0.660 0.000 0.967 134 Q HN 0.535 nan 8.270 nan 0.000 0.486 135 D N 0.614 121.038 120.400 0.040 0.000 2.317 135 D HA -0.105 4.533 4.640 -0.003 0.000 0.211 135 D C 0.791 177.201 176.300 0.183 0.000 0.966 135 D CA 0.441 54.543 54.000 0.169 0.000 0.876 135 D CB 0.002 40.859 40.800 0.096 0.000 0.927 135 D HN 0.079 nan 8.370 nan 0.000 0.519 136 K N -0.222 120.270 120.400 0.154 0.000 2.487 136 K HA 0.060 4.378 4.320 -0.003 0.000 0.192 136 K C 0.410 177.172 176.600 0.271 0.000 1.027 136 K CA -0.258 56.122 56.287 0.156 0.000 1.054 136 K CB -0.581 31.977 32.500 0.096 0.000 0.824 136 K HN 0.230 nan 8.250 nan 0.000 0.510 137 Y N 1.141 121.564 120.300 0.206 0.000 2.262 137 Y HA 0.111 4.659 4.550 -0.003 0.000 0.402 137 Y C -1.467 174.543 175.900 0.184 0.000 1.320 137 Y CA -0.890 57.388 58.100 0.296 0.000 1.895 137 Y CB 0.280 38.949 38.460 0.348 0.000 1.662 137 Y HN -0.017 nan 8.280 nan 0.000 0.671 138 P HA 0.172 nan 4.420 nan 0.000 0.450 138 P C 0.168 177.314 177.300 -0.257 0.000 1.203 138 P CA 0.225 62.955 63.100 -0.617 0.000 1.744 138 P CB 1.495 32.992 31.700 -0.339 0.000 1.453 139 K N 0.352 120.574 120.400 -0.297 0.000 2.242 139 K HA 0.322 4.640 4.320 -0.003 0.000 0.200 139 K C 1.815 178.321 176.600 -0.157 0.000 1.050 139 K CA 1.180 57.388 56.287 -0.132 0.000 0.981 139 K CB -0.116 32.305 32.500 -0.132 0.000 0.795 139 K HN 0.031 nan 8.250 nan 0.000 0.477 140 A N 0.643 123.210 122.820 -0.421 0.000 2.085 140 A HA 0.071 4.390 4.320 -0.003 0.000 0.208 140 A C 0.188 177.445 177.584 -0.546 0.000 1.191 140 A CA 0.136 51.915 52.037 -0.429 0.000 0.799 140 A CB -0.190 18.524 19.000 -0.478 0.000 0.877 140 A HN 0.284 nan 8.150 nan 0.000 0.473 141 H N -0.795 117.950 119.070 -0.543 0.000 2.519 141 H HA 0.526 5.080 4.556 -0.003 0.000 0.316 141 H C 0.139 175.165 175.328 -0.504 0.000 1.065 141 H CA -0.714 55.094 56.048 -0.400 0.000 1.264 141 H CB 0.886 30.625 29.762 -0.038 0.000 1.413 141 H HN 0.368 nan 8.280 nan 0.000 0.465 142 H N 1.562 120.779 119.070 0.245 0.000 2.916 142 H HA 0.129 4.683 4.556 -0.003 0.000 0.229 142 H C -0.054 175.358 175.328 0.140 0.000 0.917 142 H CA 0.210 56.362 56.048 0.173 0.000 1.048 142 H CB 0.935 30.768 29.762 0.118 0.000 1.417 142 H HN 0.264 nan 8.280 nan 0.000 0.445 143 V N 3.633 123.668 119.914 0.203 0.000 2.294 143 V HA 0.243 4.362 4.120 -0.003 0.000 0.272 143 V C -0.389 175.763 176.094 0.095 0.000 1.027 143 V CA -0.331 62.056 62.300 0.145 0.000 0.823 143 V CB 0.664 32.569 31.823 0.136 0.000 1.030 143 V HN 0.087 nan 8.190 nan 0.000 0.457 144 I N 3.877 124.495 120.570 0.080 0.000 2.354 144 I HA 0.418 4.586 4.170 -0.003 0.000 0.292 144 I C 0.497 176.632 176.117 0.031 0.000 0.989 144 I CA 0.166 61.489 61.300 0.037 0.000 1.188 144 I CB 1.938 39.951 38.000 0.021 0.000 1.342 144 I HN 0.519 nan 8.210 nan 0.000 0.457 145 S N 4.695 120.406 115.700 0.020 0.000 2.508 145 S HA 0.256 4.724 4.470 -0.003 0.000 0.284 145 S C 0.508 175.124 174.600 0.027 0.000 1.192 145 S CA -0.563 57.660 58.200 0.039 0.000 1.070 145 S CB 0.567 63.788 63.200 0.035 0.000 1.004 145 S HN 0.767 nan 8.310 nan 0.000 0.493 146 N N 2.982 121.720 118.700 0.063 0.000 2.251 146 N HA 0.265 5.003 4.740 -0.003 0.000 0.217 146 N C 0.558 176.150 175.510 0.138 0.000 1.124 146 N CA 0.476 53.546 53.050 0.034 0.000 0.843 146 N CB -0.116 38.328 38.487 -0.072 0.000 1.024 146 N HN 0.937 nan 8.380 nan 0.000 0.501 147 A N 0.427 123.327 122.820 0.134 0.000 6.225 147 A HA -0.222 4.096 4.320 -0.003 0.000 0.246 147 A C 0.181 177.879 177.584 0.190 0.000 2.218 147 A CA 0.600 52.711 52.037 0.122 0.000 0.703 147 A CB -1.890 17.152 19.000 0.071 0.000 0.991 147 A HN 0.615 nan 8.150 nan 0.000 0.360 148 S N -1.576 114.180 115.700 0.094 0.000 2.718 148 S HA 0.519 4.987 4.470 -0.003 0.000 0.300 148 S C 1.418 176.044 174.600 0.044 0.000 1.117 148 S CA 0.178 58.370 58.200 -0.015 0.000 1.002 148 S CB 0.964 64.135 63.200 -0.048 0.000 1.092 148 S HN 2.313 nan 8.310 nan 0.000 0.542 149 C N -0.084 119.169 119.300 -0.079 0.000 2.422 149 C HA 0.023 4.481 4.460 -0.003 0.000 0.279 149 C C 2.475 177.360 174.990 -0.175 0.000 1.305 149 C CA 0.959 60.016 59.018 0.065 0.000 1.757 149 C CB -2.305 25.543 27.740 0.181 0.000 1.962 149 C HN 0.912 nan 8.230 nan 0.000 0.499 150 T N 1.310 115.779 114.554 -0.142 0.000 2.732 150 T HA -0.108 4.240 4.350 -0.003 0.000 0.261 150 T C 1.897 176.474 174.700 -0.206 0.000 1.040 150 T CA 2.198 64.146 62.100 -0.254 0.000 1.145 150 T CB -0.799 68.057 68.868 -0.021 0.000 0.866 150 T HN 0.614 nan 8.240 nan 0.000 0.427 151 T N 2.236 116.728 114.554 -0.103 0.000 2.720 151 T HA -0.122 4.226 4.350 -0.003 0.000 0.268 151 T C 2.016 176.656 174.700 -0.099 0.000 1.037 151 T CA 1.462 63.508 62.100 -0.090 0.000 1.144 151 T CB -0.552 68.288 68.868 -0.047 0.000 0.864 151 T HN 0.374 nan 8.240 nan 0.000 0.444 152 N N -0.030 118.633 118.700 -0.062 0.000 2.104 152 N HA -0.103 4.636 4.740 -0.003 0.000 0.190 152 N C 2.098 177.550 175.510 -0.097 0.000 1.024 152 N CA 1.294 54.318 53.050 -0.044 0.000 0.853 152 N CB -0.383 38.135 38.487 0.051 0.000 1.008 152 N HN 0.424 nan 8.380 nan 0.000 0.424 153 C N -0.202 118.960 119.300 -0.230 0.000 2.453 153 C HA 0.093 4.551 4.460 -0.003 0.000 0.277 153 C C 2.509 177.493 174.990 -0.011 0.000 1.262 153 C CA 0.329 59.240 59.018 -0.179 0.000 1.718 153 C CB -1.190 26.226 27.740 -0.541 0.000 2.031 153 C HN 0.513 nan 8.230 nan 0.000 0.480 154 L N 2.123 123.263 121.223 -0.138 0.000 2.093 154 L HA 0.147 4.485 4.340 -0.003 0.000 0.208 154 L C 2.562 179.095 176.870 -0.562 0.000 1.085 154 L CA 2.526 57.160 54.840 -0.343 0.000 0.755 154 L CB -0.999 40.912 42.059 -0.246 0.000 0.904 154 L HN 0.371 nan 8.230 nan 0.000 0.435 155 A N 0.907 123.553 122.820 -0.290 0.000 1.858 155 A HA -0.057 4.261 4.320 -0.003 0.000 0.216 155 A C 0.127 177.602 177.584 -0.183 0.000 1.190 155 A CA 1.731 53.630 52.037 -0.231 0.000 0.617 155 A CB -2.188 16.729 19.000 -0.139 0.000 0.827 155 A HN 0.519 nan 8.150 nan 0.000 0.443 156 P HA -0.186 nan 4.420 nan 0.000 0.216 156 P C 1.467 178.806 177.300 0.064 0.000 1.150 156 P CA 1.631 64.729 63.100 -0.003 0.000 0.837 156 P CB -0.334 31.390 31.700 0.040 0.000 0.786 157 F N -0.660 119.296 119.950 0.010 0.000 2.569 157 F HA 0.474 4.999 4.527 -0.003 0.000 0.295 157 F C 2.150 177.976 175.800 0.043 0.000 1.115 157 F CA 0.410 58.429 58.000 0.032 0.000 1.450 157 F CB -1.463 37.562 39.000 0.043 0.000 1.107 157 F HN -0.145 nan 8.300 nan 0.000 0.563 158 A N 1.779 124.299 122.820 -0.501 0.000 1.969 158 A HA -0.145 4.174 4.320 -0.003 0.000 0.218 158 A C 2.431 179.982 177.584 -0.055 0.000 1.169 158 A CA 1.593 53.436 52.037 -0.322 0.000 0.635 158 A CB -0.765 17.982 19.000 -0.421 0.000 0.810 158 A HN 0.447 nan 8.150 nan 0.000 0.445 159 K N 0.197 120.566 120.400 -0.051 0.000 2.057 159 K HA -0.094 4.225 4.320 -0.003 0.000 0.207 159 K C 1.775 178.402 176.600 0.044 0.000 1.049 159 K CA 1.830 58.126 56.287 0.016 0.000 0.931 159 K CB -0.351 32.143 32.500 -0.010 0.000 0.714 159 K HN 0.258 nan 8.250 nan 0.000 0.440 160 V N 2.117 122.060 119.914 0.048 0.000 2.307 160 V HA -0.221 3.898 4.120 -0.003 0.000 0.245 160 V C 2.531 178.613 176.094 -0.020 0.000 1.045 160 V CA 1.385 63.698 62.300 0.022 0.000 1.024 160 V CB -0.347 31.528 31.823 0.085 0.000 0.651 160 V HN 0.280 nan 8.190 nan 0.000 0.449 161 L N -0.360 120.931 121.223 0.113 0.000 2.046 161 L HA -0.206 4.133 4.340 -0.003 0.000 0.208 161 L C 2.624 179.558 176.870 0.107 0.000 1.077 161 L CA 2.233 57.190 54.840 0.194 0.000 0.747 161 L CB -0.846 41.420 42.059 0.345 0.000 0.896 161 L HN 0.490 nan 8.230 nan 0.000 0.432 162 H N 0.292 119.374 119.070 0.021 0.000 2.357 162 H HA -0.141 4.414 4.556 -0.003 0.000 0.301 162 H C 2.137 177.438 175.328 -0.045 0.000 1.082 162 H CA 1.795 57.845 56.048 0.004 0.000 1.342 162 H CB 0.144 29.898 29.762 -0.012 0.000 1.389 162 H HN 0.256 nan 8.280 nan 0.000 0.511 163 E N -0.454 119.610 120.200 -0.226 0.000 2.051 163 E HA -0.229 4.119 4.350 -0.003 0.000 0.192 163 E C 2.225 178.641 176.600 -0.307 0.000 0.991 163 E CA 1.301 57.545 56.400 -0.260 0.000 0.799 163 E CB 0.035 29.656 29.700 -0.131 0.000 0.748 163 E HN 0.417 nan 8.360 nan 0.000 0.449 164 Q N -0.628 118.934 119.800 -0.397 0.000 2.062 164 Q HA -0.073 4.265 4.340 -0.003 0.000 0.196 164 Q C 1.394 177.036 176.000 -0.597 0.000 0.967 164 Q CA 1.546 56.977 55.803 -0.621 0.000 0.832 164 Q CB 0.120 28.235 28.738 -1.040 0.000 0.899 164 Q HN 0.214 nan 8.270 nan 0.000 0.442 165 F N -2.011 117.909 119.950 -0.050 0.000 2.553 165 F HA 0.494 5.019 4.527 -0.003 0.000 0.282 165 F C 0.820 176.588 175.800 -0.053 0.000 1.089 165 F CA 0.444 58.423 58.000 -0.035 0.000 1.411 165 F CB 0.222 39.223 39.000 0.001 0.000 1.125 165 F HN 0.012 nan 8.300 nan 0.000 0.610 166 G N 1.845 110.687 108.800 0.070 0.000 3.373 166 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.685 166 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.685 166 G C -0.788 174.202 174.900 0.150 0.000 1.166 166 G CA -0.944 44.170 45.100 0.023 0.000 1.063 166 G HN 0.162 nan 8.290 nan 0.000 0.481 167 I N 3.544 124.272 120.570 0.265 0.000 2.281 167 I HA 0.113 4.282 4.170 -0.003 0.000 0.293 167 I C 1.838 178.045 176.117 0.150 0.000 1.085 167 I CA -0.708 60.717 61.300 0.208 0.000 1.257 167 I CB 1.087 39.205 38.000 0.195 0.000 1.430 167 I HN 0.322 nan 8.210 nan 0.000 0.489 168 V N 6.658 126.630 119.914 0.098 0.000 2.270 168 V HA -0.117 4.001 4.120 -0.003 0.000 0.245 168 V C 0.922 177.042 176.094 0.043 0.000 1.043 168 V CA 1.605 63.944 62.300 0.065 0.000 1.014 168 V CB -0.626 31.226 31.823 0.048 0.000 0.645 168 V HN 0.875 nan 8.190 nan 0.000 0.447 169 R N -1.520 119.003 120.500 0.038 0.000 2.712 169 R HA 0.643 4.981 4.340 -0.003 0.000 0.272 169 R C -0.736 175.577 176.300 0.022 0.000 1.032 169 R CA -0.362 55.750 56.100 0.020 0.000 0.874 169 R CB 1.569 31.877 30.300 0.012 0.000 1.256 169 R HN 0.208 nan 8.270 nan 0.000 0.468 170 G N 1.241 110.048 108.800 0.011 0.000 2.667 170 G HA2 0.524 4.482 3.960 -0.003 0.000 0.294 170 G HA3 0.524 4.482 3.960 -0.003 0.000 0.294 170 G C -1.218 173.685 174.900 0.005 0.000 1.467 170 G CA -0.928 44.181 45.100 0.015 0.000 0.852 170 G HN 0.276 nan 8.290 nan 0.000 0.521 171 M N 2.038 121.644 119.600 0.010 0.000 2.598 171 M HA 0.635 5.113 4.480 -0.003 0.000 0.317 171 M C -0.290 176.018 176.300 0.014 0.000 1.179 171 M CA -0.804 54.500 55.300 0.006 0.000 0.936 171 M CB 2.276 34.880 32.600 0.005 0.000 1.713 171 M HN 0.613 nan 8.290 nan 0.000 0.460 172 M N 1.407 121.014 119.600 0.011 0.000 2.550 172 M HA 0.598 5.076 4.480 -0.003 0.000 0.292 172 M C -1.803 174.511 176.300 0.023 0.000 1.221 172 M CA -0.103 55.211 55.300 0.024 0.000 0.873 172 M CB 2.736 35.349 32.600 0.022 0.000 1.727 172 M HN 0.721 nan 8.290 nan 0.000 0.459 173 T N 1.650 116.223 114.554 0.033 0.000 2.921 173 T HA 0.397 4.746 4.350 -0.003 0.000 0.297 173 T C -0.934 173.799 174.700 0.054 0.000 1.013 173 T CA -0.465 61.655 62.100 0.032 0.000 0.990 173 T CB 1.636 70.512 68.868 0.014 0.000 1.023 173 T HN 0.681 nan 8.240 nan 0.000 0.447 174 T N 2.469 117.071 114.554 0.080 0.000 2.791 174 T HA 0.506 4.854 4.350 -0.003 0.000 0.288 174 T C -0.351 174.413 174.700 0.107 0.000 0.999 174 T CA -0.507 61.674 62.100 0.134 0.000 0.952 174 T CB 0.241 69.261 68.868 0.253 0.000 0.938 174 T HN 0.387 nan 8.240 nan 0.000 0.444 175 V N 7.501 127.441 119.914 0.044 0.000 2.408 175 V HA 0.355 4.473 4.120 -0.003 0.000 0.267 175 V C 0.368 176.478 176.094 0.028 0.000 1.047 175 V CA -0.599 61.714 62.300 0.022 0.000 0.937 175 V CB 0.304 32.106 31.823 -0.035 0.000 0.999 175 V HN 0.819 nan 8.190 nan 0.000 0.472 176 H N 2.839 121.889 119.070 -0.034 0.000 2.572 176 H HA 0.441 4.996 4.556 -0.003 0.000 0.359 176 H C -0.125 175.169 175.328 -0.056 0.000 1.134 176 H CA -0.464 55.552 56.048 -0.053 0.000 1.187 176 H CB 2.285 32.052 29.762 0.008 0.000 1.597 176 H HN 0.632 nan 8.280 nan 0.000 0.524 177 S N 2.677 118.204 115.700 -0.289 0.000 2.576 177 S HA 0.024 4.493 4.470 -0.003 0.000 0.272 177 S C -0.449 174.180 174.600 0.048 0.000 1.352 177 S CA -0.328 57.737 58.200 -0.224 0.000 1.021 177 S CB -0.019 62.967 63.200 -0.357 0.000 0.887 177 S HN 0.447 nan 8.310 nan 0.000 0.542 178 Y N 0.168 120.515 120.300 0.078 0.000 2.326 178 Y HA 0.593 5.142 4.550 -0.002 0.000 0.333 178 Y C 0.718 176.674 175.900 0.094 0.000 1.240 178 Y CA -1.042 57.112 58.100 0.089 0.000 1.365 178 Y CB -0.403 38.080 38.460 0.039 0.000 1.289 178 Y HN 0.622 nan 8.280 nan 0.000 0.548 179 T N -2.090 112.663 114.554 0.331 0.000 2.773 179 T HA 0.324 4.672 4.350 -0.003 0.000 0.278 179 T C 0.361 175.166 174.700 0.175 0.000 1.011 179 T CA -1.041 61.197 62.100 0.230 0.000 1.014 179 T CB 1.097 70.064 68.868 0.164 0.000 1.293 179 T HN 0.636 nan 8.240 nan 0.000 0.554 180 N N 0.362 119.138 118.700 0.126 0.000 2.609 180 N HA -0.044 4.694 4.740 -0.003 0.000 0.190 180 N C 0.598 176.154 175.510 0.077 0.000 1.157 180 N CA 0.652 53.755 53.050 0.088 0.000 0.918 180 N CB -0.203 38.328 38.487 0.073 0.000 0.978 180 N HN 0.709 nan 8.380 nan 0.000 0.448 181 D N -0.063 120.392 120.400 0.091 0.000 2.328 181 D HA 0.049 4.687 4.640 -0.003 0.000 0.221 181 D C 0.330 176.736 176.300 0.177 0.000 1.072 181 D CA 0.154 54.233 54.000 0.132 0.000 0.850 181 D CB 0.492 41.366 40.800 0.124 0.000 0.922 181 D HN 0.209 nan 8.370 nan 0.000 0.516 182 Q N -0.294 119.553 119.800 0.078 0.000 2.293 182 Q HA 0.498 4.836 4.340 -0.003 0.000 0.216 182 Q C -0.175 175.834 176.000 0.015 0.000 1.003 182 Q CA -0.905 54.898 55.803 0.000 0.000 0.995 182 Q CB 1.153 29.870 28.738 -0.034 0.000 1.172 182 Q HN -0.065 nan 8.270 nan 0.000 0.518 183 R N 0.699 121.180 120.500 -0.032 0.000 2.637 183 R HA 0.387 4.725 4.340 -0.003 0.000 0.291 183 R C 1.015 177.268 176.300 -0.079 0.000 0.963 183 R CA -0.347 55.740 56.100 -0.021 0.000 0.901 183 R CB 0.897 31.203 30.300 0.010 0.000 1.160 183 R HN 0.672 nan 8.270 nan 0.000 0.457 184 I N 0.715 121.241 120.570 -0.074 0.000 2.500 184 I HA 0.014 4.182 4.170 -0.003 0.000 0.252 184 I C 0.626 176.698 176.117 -0.074 0.000 1.142 184 I CA 1.120 62.360 61.300 -0.101 0.000 1.451 184 I CB -0.002 37.954 38.000 -0.074 0.000 1.093 184 I HN 0.173 nan 8.210 nan 0.000 0.430 185 L N 0.242 121.437 121.223 -0.046 0.000 2.434 185 L HA 0.337 4.675 4.340 -0.003 0.000 0.260 185 L C -1.154 175.703 176.870 -0.020 0.000 0.983 185 L CA -1.060 53.760 54.840 -0.033 0.000 0.820 185 L CB 2.287 44.331 42.059 -0.025 0.000 1.361 185 L HN -0.122 nan 8.230 nan 0.000 0.410 186 D N 2.671 123.061 120.400 -0.017 0.000 3.061 186 D HA 0.242 4.880 4.640 -0.003 0.000 0.226 186 D C -0.112 176.189 176.300 0.003 0.000 1.168 186 D CA 0.926 54.921 54.000 -0.008 0.000 0.822 186 D CB 0.452 41.248 40.800 -0.007 0.000 1.152 186 D HN 0.642 nan 8.370 nan 0.000 0.555 187 A N 2.109 124.938 122.820 0.016 0.000 2.609 187 A HA 0.583 4.902 4.320 -0.003 0.000 0.291 187 A C 0.320 177.935 177.584 0.051 0.000 1.096 187 A CA -0.732 51.321 52.037 0.026 0.000 0.684 187 A CB 1.331 20.345 19.000 0.024 0.000 1.282 187 A HN 0.323 nan 8.150 nan 0.000 0.412 191 K N 1.483 121.894 120.400 0.019 0.000 2.063 191 K HA -0.131 4.187 4.320 -0.003 0.000 0.208 191 K C 0.117 176.813 176.600 0.160 0.000 1.048 191 K CA 1.537 57.863 56.287 0.065 0.000 0.928 191 K CB 0.060 32.564 32.500 0.007 0.000 0.713 191 K HN 0.365 nan 8.250 nan 0.000 0.442 192 D N 0.733 121.341 120.400 0.346 0.000 2.280 192 D HA 0.061 4.700 4.640 -0.003 0.000 0.243 192 D C 0.893 177.235 176.300 0.070 0.000 1.129 192 D CA -0.153 53.934 54.000 0.146 0.000 0.848 192 D CB 1.209 42.050 40.800 0.070 0.000 1.107 192 D HN 0.155 nan 8.370 nan 0.000 0.471 193 L N 3.687 124.929 121.223 0.033 0.000 2.552 193 L HA 0.003 4.341 4.340 -0.003 0.000 0.227 193 L C 2.218 179.071 176.870 -0.029 0.000 1.146 193 L CA 0.256 55.104 54.840 0.012 0.000 0.858 193 L CB -0.041 42.026 42.059 0.015 0.000 0.969 193 L HN 0.265 nan 8.230 nan 0.000 0.451 194 R N 0.350 120.817 120.500 -0.055 0.000 2.066 194 R HA 0.016 4.355 4.340 -0.003 0.000 0.224 194 R C 2.002 178.223 176.300 -0.131 0.000 1.122 194 R CA 0.735 56.793 56.100 -0.070 0.000 0.974 194 R CB -0.309 29.957 30.300 -0.056 0.000 0.871 194 R HN 0.333 nan 8.270 nan 0.000 0.435 195 R N 0.805 121.153 120.500 -0.253 0.000 2.339 195 R HA 0.118 4.456 4.340 -0.003 0.000 0.199 195 R C 1.782 177.822 176.300 -0.434 0.000 1.018 195 R CA 0.634 56.471 56.100 -0.439 0.000 1.036 195 R CB -0.024 29.778 30.300 -0.830 0.000 0.899 195 R HN 0.136 nan 8.270 nan 0.000 0.473 196 A N 1.099 123.785 122.820 -0.224 0.000 2.119 196 A HA 0.007 4.326 4.320 -0.003 0.000 0.216 196 A C 0.671 178.232 177.584 -0.038 0.000 1.152 196 A CA 0.426 52.439 52.037 -0.041 0.000 0.708 196 A CB 0.118 19.142 19.000 0.041 0.000 0.805 196 A HN 0.008 nan 8.150 nan 0.000 0.460 197 R N -0.262 120.200 120.500 -0.063 0.000 2.500 197 R HA 0.488 4.827 4.340 -0.003 0.000 0.275 197 R C 0.230 176.497 176.300 -0.054 0.000 1.051 197 R CA 0.069 56.142 56.100 -0.045 0.000 1.088 197 R CB -0.006 30.271 30.300 -0.037 0.000 1.063 197 R HN 0.185 nan 8.270 nan 0.000 0.511 198 A N 2.037 124.829 122.820 -0.046 0.000 2.519 198 A HA 0.101 4.419 4.320 -0.003 0.000 0.275 198 A C 1.552 179.090 177.584 -0.076 0.000 1.082 198 A CA 0.794 52.795 52.037 -0.060 0.000 0.841 198 A CB -0.506 18.468 19.000 -0.044 0.000 0.984 198 A HN 0.848 nan 8.150 nan 0.000 0.531 199 A N 3.262 126.007 122.820 -0.127 0.000 1.927 199 A HA 0.016 4.334 4.320 -0.003 0.000 0.220 199 A C 2.186 179.694 177.584 -0.127 0.000 1.185 199 A CA 2.213 54.151 52.037 -0.164 0.000 0.639 199 A CB -0.525 18.275 19.000 -0.335 0.000 0.820 199 A HN 1.812 nan 8.150 nan 0.000 0.451 200 A N -1.560 121.159 122.820 -0.168 0.000 2.251 200 A HA 0.206 4.524 4.320 -0.003 0.000 0.209 200 A C 1.480 179.078 177.584 0.023 0.000 1.187 200 A CA 0.643 52.664 52.037 -0.026 0.000 0.823 200 A CB -0.054 18.913 19.000 -0.056 0.000 0.846 200 A HN 0.409 nan 8.150 nan 0.000 0.486 201 E N -0.256 119.944 120.200 -0.001 0.000 2.489 201 E HA 0.183 4.531 4.350 -0.003 0.000 0.204 201 E C -0.273 176.336 176.600 0.014 0.000 1.006 201 E CA 0.348 56.752 56.400 0.007 0.000 0.936 201 E CB 0.600 30.294 29.700 -0.008 0.000 1.002 201 E HN 0.454 nan 8.360 nan 0.000 0.488 202 S N -0.239 115.474 115.700 0.021 0.000 2.705 202 S HA 0.515 4.984 4.470 -0.003 0.000 0.280 202 S C -0.274 174.345 174.600 0.031 0.000 1.174 202 S CA -0.690 57.522 58.200 0.020 0.000 0.823 202 S CB 1.637 64.841 63.200 0.006 0.000 1.162 202 S HN -0.018 nan 8.310 nan 0.000 0.487 203 I N 1.619 122.203 120.570 0.023 0.000 2.331 203 I HA 0.406 4.574 4.170 -0.003 0.000 0.292 203 I C -1.104 175.022 176.117 0.016 0.000 0.998 203 I CA -0.257 61.057 61.300 0.024 0.000 1.267 203 I CB 0.659 38.669 38.000 0.017 0.000 1.386 203 I HN 0.406 nan 8.210 nan 0.000 0.476 204 I N 8.949 129.530 120.570 0.019 0.000 2.437 204 I HA 0.297 4.466 4.170 -0.003 0.000 0.279 204 I C -2.394 173.724 176.117 0.001 0.000 1.028 204 I CA -1.915 59.387 61.300 0.003 0.000 1.142 204 I CB 1.532 39.528 38.000 -0.006 0.000 1.266 204 I HN 0.238 nan 8.210 nan 0.000 0.461 205 P HA 0.168 nan 4.420 nan 0.000 0.271 205 P C -0.287 177.004 177.300 -0.015 0.000 1.216 205 P CA 0.155 63.253 63.100 -0.004 0.000 0.771 205 P CB 1.070 32.768 31.700 -0.004 0.000 0.864 206 T N 0.433 114.977 114.554 -0.016 0.000 2.731 206 T HA 0.576 4.924 4.350 -0.003 0.000 0.300 206 T C -0.828 173.859 174.700 -0.022 0.000 1.283 206 T CA -0.462 61.622 62.100 -0.026 0.000 1.005 206 T CB 0.630 69.472 68.868 -0.043 0.000 1.420 206 T HN 0.385 nan 8.240 nan 0.000 0.503 207 T N -0.310 114.230 114.554 -0.024 0.000 2.902 207 T HA 0.714 5.062 4.350 -0.003 0.000 0.280 207 T C -0.124 174.559 174.700 -0.029 0.000 0.992 207 T CA -0.592 61.496 62.100 -0.020 0.000 1.015 207 T CB 1.434 70.294 68.868 -0.013 0.000 1.044 207 T HN 0.716 nan 8.240 nan 0.000 0.520 208 T N -1.266 113.274 114.554 -0.023 0.000 2.889 208 T HA 0.606 4.954 4.350 -0.003 0.000 0.315 208 T C 0.649 175.336 174.700 -0.023 0.000 1.291 208 T CA -0.099 61.984 62.100 -0.028 0.000 1.028 208 T CB 1.282 70.136 68.868 -0.023 0.000 1.235 208 T HN 0.924 nan 8.240 nan 0.000 0.491 209 G N 0.807 109.591 108.800 -0.025 0.000 3.192 209 G HA2 0.446 4.404 3.960 -0.003 0.000 0.239 209 G HA3 0.446 4.404 3.960 -0.003 0.000 0.239 209 G C 1.554 176.437 174.900 -0.029 0.000 1.084 209 G CA 0.786 45.872 45.100 -0.023 0.000 0.784 209 G HN 0.993 nan 8.290 nan 0.000 0.540 210 A N 1.691 124.492 122.820 -0.032 0.000 1.896 210 A HA -0.014 4.304 4.320 -0.003 0.000 0.220 210 A C 2.778 180.332 177.584 -0.051 0.000 1.206 210 A CA 2.773 54.785 52.037 -0.041 0.000 0.647 210 A CB -0.923 18.053 19.000 -0.040 0.000 0.828 210 A HN 0.914 nan 8.150 nan 0.000 0.455 211 A N -0.529 122.264 122.820 -0.045 0.000 1.883 211 A HA -0.202 4.117 4.320 -0.003 0.000 0.217 211 A C 2.116 179.668 177.584 -0.054 0.000 1.186 211 A CA 1.938 53.944 52.037 -0.052 0.000 0.624 211 A CB -0.489 18.488 19.000 -0.037 0.000 0.822 211 A HN 0.599 nan 8.150 nan 0.000 0.444 212 K N -0.361 120.014 120.400 -0.042 0.000 2.148 212 K HA 0.035 4.353 4.320 -0.003 0.000 0.204 212 K C 2.166 178.740 176.600 -0.043 0.000 1.050 212 K CA 0.911 57.175 56.287 -0.039 0.000 0.942 212 K CB -0.265 32.218 32.500 -0.028 0.000 0.724 212 K HN 0.442 nan 8.250 nan 0.000 0.446 213 A N 1.228 124.022 122.820 -0.043 0.000 2.015 213 A HA -0.076 4.242 4.320 -0.003 0.000 0.219 213 A C 2.329 179.879 177.584 -0.056 0.000 1.163 213 A CA 0.924 52.936 52.037 -0.043 0.000 0.646 213 A CB -0.517 18.462 19.000 -0.035 0.000 0.806 213 A HN 0.040 nan 8.150 nan 0.000 0.448 214 V N 0.157 120.027 119.914 -0.073 0.000 2.282 214 V HA -0.359 3.760 4.120 -0.003 0.000 0.249 214 V C 3.057 179.099 176.094 -0.086 0.000 1.057 214 V CA 2.092 64.336 62.300 -0.093 0.000 1.032 214 V CB -1.349 30.401 31.823 -0.122 0.000 0.645 214 V HN 0.627 nan 8.190 nan 0.000 0.447 215 A N -0.401 122.371 122.820 -0.080 0.000 1.997 215 A HA -0.233 4.085 4.320 -0.003 0.000 0.221 215 A C 2.211 179.759 177.584 -0.059 0.000 1.172 215 A CA 2.091 54.083 52.037 -0.074 0.000 0.645 215 A CB -0.599 18.364 19.000 -0.063 0.000 0.813 215 A HN 0.549 nan 8.150 nan 0.000 0.454 216 L N -0.442 120.751 121.223 -0.051 0.000 2.046 216 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 216 L C 2.562 179.405 176.870 -0.045 0.000 1.077 216 L CA 1.826 56.640 54.840 -0.042 0.000 0.747 216 L CB -0.561 41.475 42.059 -0.038 0.000 0.896 216 L HN 0.511 nan 8.230 nan 0.000 0.432 217 V N -3.877 116.005 119.914 -0.052 0.000 3.354 217 V HA 0.133 4.251 4.120 -0.003 0.000 0.258 217 V C 0.921 176.983 176.094 -0.054 0.000 1.159 217 V CA 0.259 62.528 62.300 -0.051 0.000 1.125 217 V CB 0.241 32.029 31.823 -0.057 0.000 0.774 217 V HN 0.238 nan 8.190 nan 0.000 0.464 218 L N 1.954 123.136 121.223 -0.069 0.000 2.470 218 L HA 0.445 4.783 4.340 -0.003 0.000 0.256 218 L C -1.743 175.070 176.870 -0.095 0.000 1.357 218 L CA -1.124 53.666 54.840 -0.082 0.000 0.902 218 L CB 2.348 44.338 42.059 -0.114 0.000 1.121 218 L HN -0.005 nan 8.230 nan 0.000 0.507 219 P HA -0.162 nan 4.420 nan 0.000 0.223 219 P C 0.689 177.942 177.300 -0.079 0.000 1.144 219 P CA 1.040 64.103 63.100 -0.061 0.000 0.783 219 P CB 0.481 32.160 31.700 -0.035 0.000 0.771 220 E N 0.138 120.274 120.200 -0.107 0.000 2.204 220 E HA -0.061 4.287 4.350 -0.003 0.000 0.195 220 E C 1.443 177.905 176.600 -0.229 0.000 0.990 220 E CA 0.794 57.109 56.400 -0.142 0.000 0.821 220 E CB -0.670 28.931 29.700 -0.165 0.000 0.750 220 E HN 0.351 nan 8.360 nan 0.000 0.477 221 L N 0.710 121.786 121.223 -0.245 0.000 2.912 221 L HA 0.233 4.571 4.340 -0.003 0.000 0.240 221 L C 0.427 177.223 176.870 -0.123 0.000 1.262 221 L CA -0.351 54.358 54.840 -0.219 0.000 1.058 221 L CB -0.074 41.832 42.059 -0.255 0.000 1.383 221 L HN -0.073 nan 8.230 nan 0.000 0.512 222 K N 0.789 121.134 120.400 -0.092 0.000 2.276 222 K HA 0.339 4.657 4.320 -0.003 0.000 0.283 222 K C 1.224 177.796 176.600 -0.046 0.000 1.044 222 K CA 0.697 56.948 56.287 -0.061 0.000 0.944 222 K CB 0.865 33.337 32.500 -0.047 0.000 1.012 222 K HN 0.236 nan 8.250 nan 0.000 0.472 223 G N 3.494 112.271 108.800 -0.039 0.000 2.175 223 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.265 223 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.265 223 G C 0.496 175.380 174.900 -0.026 0.000 0.979 223 G CA 0.938 46.021 45.100 -0.028 0.000 0.663 223 G HN 0.748 nan 8.290 nan 0.000 0.533 224 K N -0.976 119.401 120.400 -0.037 0.000 2.354 224 K HA 0.482 4.800 4.320 -0.003 0.000 0.194 224 K C 0.891 177.472 176.600 -0.031 0.000 1.038 224 K CA 0.159 56.427 56.287 -0.031 0.000 1.052 224 K CB 0.607 33.082 32.500 -0.041 0.000 0.861 224 K HN 0.376 nan 8.250 nan 0.000 0.535 225 L N 0.490 121.689 121.223 -0.040 0.000 2.333 225 L HA 0.457 4.795 4.340 -0.003 0.000 0.263 225 L C -0.746 176.105 176.870 -0.031 0.000 1.014 225 L CA -1.115 53.702 54.840 -0.038 0.000 0.820 225 L CB 1.834 43.858 42.059 -0.057 0.000 1.352 225 L HN -0.030 nan 8.230 nan 0.000 0.421 226 N N -0.516 118.170 118.700 -0.024 0.000 3.127 226 N HA 0.776 5.514 4.740 -0.003 0.000 0.239 226 N C -1.213 174.289 175.510 -0.013 0.000 1.407 226 N CA 0.118 53.157 53.050 -0.018 0.000 0.891 226 N CB 2.604 41.084 38.487 -0.013 0.000 1.447 226 N HN 0.835 nan 8.380 nan 0.000 0.507 227 G N -0.354 108.440 108.800 -0.010 0.000 2.342 227 G HA2 0.561 4.520 3.960 -0.003 0.000 0.297 227 G HA3 0.561 4.520 3.960 -0.003 0.000 0.297 227 G C -1.377 173.522 174.900 -0.002 0.000 1.313 227 G CA -0.183 44.915 45.100 -0.004 0.000 0.830 227 G HN 0.717 nan 8.290 nan 0.000 0.506 228 M N -1.533 118.069 119.600 0.004 0.000 3.053 228 M HA 0.925 5.403 4.480 -0.003 0.000 0.281 228 M C -1.012 175.295 176.300 0.011 0.000 1.304 228 M CA -1.069 54.233 55.300 0.002 0.000 0.767 228 M CB 1.747 34.348 32.600 0.001 0.000 1.730 228 M HN 1.703 nan 8.290 nan 0.000 0.437 229 A N 1.303 124.127 122.820 0.006 0.000 2.435 229 A HA 0.870 5.188 4.320 -0.003 0.000 0.304 229 A C -1.145 176.451 177.584 0.020 0.000 1.064 229 A CA -0.822 51.225 52.037 0.017 0.000 0.727 229 A CB 1.988 20.978 19.000 -0.016 0.000 1.284 229 A HN 0.840 nan 8.150 nan 0.000 0.415 230 M N 3.218 122.843 119.600 0.041 0.000 2.018 230 M HA 0.328 4.807 4.480 -0.003 0.000 0.311 230 M C -0.625 175.714 176.300 0.064 0.000 0.928 230 M CA -0.432 54.889 55.300 0.037 0.000 0.911 230 M CB 1.091 33.707 32.600 0.027 0.000 1.447 230 M HN 0.598 nan 8.290 nan 0.000 0.407 231 R N 2.321 122.858 120.500 0.062 0.000 2.340 231 R HA 0.596 4.934 4.340 -0.003 0.000 0.300 231 R C -0.154 176.201 176.300 0.091 0.000 1.069 231 R CA -0.187 55.974 56.100 0.101 0.000 0.984 231 R CB 0.910 31.262 30.300 0.087 0.000 1.003 231 R HN 0.604 nan 8.270 nan 0.000 0.459 232 V N 0.445 120.418 119.914 0.098 0.000 3.074 232 V HA 0.534 4.653 4.120 -0.003 0.000 0.314 232 V C -2.377 173.793 176.094 0.127 0.000 1.117 232 V CA -2.619 59.731 62.300 0.084 0.000 1.014 232 V CB 2.327 34.175 31.823 0.042 0.000 1.057 232 V HN 0.440 nan 8.190 nan 0.000 0.438 233 P HA 0.151 nan 4.420 nan 0.000 0.262 233 P C -0.047 177.286 177.300 0.055 0.000 1.647 233 P CA 0.616 63.846 63.100 0.218 0.000 0.865 233 P CB -0.951 30.848 31.700 0.165 0.000 1.834 234 T N -3.976 110.453 114.554 -0.207 0.000 2.885 234 T HA 0.429 4.777 4.350 -0.003 0.000 0.285 234 T C -2.123 172.080 174.700 -0.827 0.000 1.019 234 T CA -2.482 59.418 62.100 -0.334 0.000 1.010 234 T CB 2.343 71.089 68.868 -0.204 0.000 1.022 234 T HN -0.175 nan 8.240 nan 0.000 0.466 235 P HA 0.100 nan 4.420 nan 0.000 0.227 235 P C 0.026 177.106 177.300 -0.367 0.000 1.161 235 P CA 0.626 63.354 63.100 -0.620 0.000 0.788 235 P CB 0.103 31.666 31.700 -0.227 0.000 0.822 236 N N -1.526 116.995 118.700 -0.298 0.000 3.043 236 N HA 0.299 5.037 4.740 -0.003 0.000 0.243 236 N C -1.898 173.494 175.510 -0.196 0.000 1.347 236 N CA -0.361 52.565 53.050 -0.207 0.000 0.896 236 N CB 1.114 39.512 38.487 -0.149 0.000 1.501 236 N HN -0.277 nan 8.380 nan 0.000 0.504 237 V N 0.065 119.866 119.914 -0.189 0.000 3.345 237 V HA -0.064 4.054 4.120 -0.003 0.000 0.481 237 V C -0.617 175.298 176.094 -0.298 0.000 0.682 237 V CA 0.271 62.465 62.300 -0.177 0.000 2.024 237 V CB -1.551 30.231 31.823 -0.069 0.000 2.475 237 V HN 0.805 nan 8.190 nan 0.000 0.501 238 S N 2.237 117.619 115.700 -0.530 0.000 2.740 238 S HA 0.947 5.415 4.470 -0.003 0.000 0.300 238 S C -0.533 173.696 174.600 -0.619 0.000 1.147 238 S CA -0.277 57.505 58.200 -0.697 0.000 0.871 238 S CB 2.579 65.080 63.200 -1.164 0.000 1.173 238 S HN 1.757 nan 8.310 nan 0.000 0.510 239 V N 1.146 120.817 119.914 -0.406 0.000 2.932 239 V HA 0.662 4.780 4.120 -0.003 0.000 0.307 239 V C -1.627 174.472 176.094 0.008 0.000 1.147 239 V CA -0.452 61.703 62.300 -0.243 0.000 0.951 239 V CB 1.957 33.417 31.823 -0.606 0.000 1.031 239 V HN 0.670 nan 8.190 nan 0.000 0.426 240 V N 4.860 124.852 119.914 0.130 0.000 2.435 240 V HA 0.524 4.642 4.120 -0.003 0.000 0.290 240 V C -0.704 175.407 176.094 0.028 0.000 1.030 240 V CA -0.343 62.054 62.300 0.162 0.000 0.881 240 V CB 1.828 33.813 31.823 0.269 0.000 0.983 240 V HN 0.962 nan 8.190 nan 0.000 0.445 241 D N 4.588 125.004 120.400 0.027 0.000 2.461 241 D HA 0.373 5.011 4.640 -0.003 0.000 0.240 241 D C -0.902 175.430 176.300 0.052 0.000 1.094 241 D CA -0.331 53.663 54.000 -0.009 0.000 0.868 241 D CB 1.355 42.128 40.800 -0.045 0.000 1.062 241 D HN 0.339 nan 8.370 nan 0.000 0.530 242 L N 4.048 125.336 121.223 0.109 0.000 2.309 242 L HA 0.630 4.969 4.340 -0.003 0.000 0.282 242 L C -1.322 175.600 176.870 0.087 0.000 1.036 242 L CA -0.523 54.396 54.840 0.132 0.000 0.806 242 L CB 1.735 43.951 42.059 0.262 0.000 1.220 242 L HN 0.209 nan 8.230 nan 0.000 0.429 243 V N 5.509 125.458 119.914 0.058 0.000 2.447 243 V HA 0.876 4.994 4.120 -0.003 0.000 0.292 243 V C -0.054 176.065 176.094 0.040 0.000 1.021 243 V CA -0.002 62.321 62.300 0.038 0.000 0.850 243 V CB 0.950 32.784 31.823 0.018 0.000 1.005 243 V HN 1.039 nan 8.190 nan 0.000 0.426 244 A N 4.370 127.219 122.820 0.048 0.000 2.437 244 A HA 0.977 5.295 4.320 -0.003 0.000 0.288 244 A C -0.824 176.782 177.584 0.038 0.000 1.201 244 A CA -0.692 51.374 52.037 0.048 0.000 0.795 244 A CB 1.664 20.708 19.000 0.073 0.000 1.359 244 A HN 0.587 nan 8.150 nan 0.000 0.435 245 E N -0.248 119.977 120.200 0.042 0.000 2.207 245 E HA 0.607 4.955 4.350 -0.003 0.000 0.270 245 E C -1.566 175.066 176.600 0.054 0.000 0.927 245 E CA -0.500 55.921 56.400 0.035 0.000 0.799 245 E CB 1.902 31.620 29.700 0.030 0.000 1.172 245 E HN 0.365 nan 8.360 nan 0.000 0.404 246 L N 1.384 122.633 121.223 0.043 0.000 2.323 246 L HA 0.276 4.614 4.340 -0.003 0.000 0.265 246 L C 1.321 178.224 176.870 0.054 0.000 1.012 246 L CA -0.178 54.702 54.840 0.066 0.000 0.820 246 L CB 1.306 43.394 42.059 0.048 0.000 1.334 246 L HN 0.544 nan 8.230 nan 0.000 0.427 247 E N 0.074 120.316 120.200 0.070 0.000 2.170 247 E HA 0.014 4.362 4.350 -0.003 0.000 0.191 247 E C -0.145 176.482 176.600 0.044 0.000 0.981 247 E CA 0.788 57.219 56.400 0.051 0.000 0.830 247 E CB 0.338 30.067 29.700 0.048 0.000 0.775 247 E HN 0.410 nan 8.360 nan 0.000 0.470 248 K N 0.851 121.288 120.400 0.063 0.000 2.132 248 K HA 0.284 4.602 4.320 -0.003 0.000 0.241 248 K C -0.492 176.114 176.600 0.010 0.000 1.000 248 K CA -0.316 56.003 56.287 0.054 0.000 0.911 248 K CB 1.134 33.700 32.500 0.111 0.000 1.093 248 K HN -0.098 nan 8.250 nan 0.000 0.460 249 E N 1.348 121.545 120.200 -0.006 0.000 2.145 249 E HA 0.228 4.576 4.350 -0.003 0.000 0.270 249 E C -0.579 175.977 176.600 -0.073 0.000 0.906 249 E CA -0.670 55.706 56.400 -0.039 0.000 0.761 249 E CB 1.536 31.223 29.700 -0.021 0.000 1.116 249 E HN 0.347 nan 8.360 nan 0.000 0.408 250 V N -0.137 119.690 119.914 -0.144 0.000 3.229 250 V HA 0.756 4.874 4.120 -0.003 0.000 0.310 250 V C 0.080 176.089 176.094 -0.142 0.000 1.206 250 V CA -0.702 61.479 62.300 -0.200 0.000 1.051 250 V CB 1.674 33.206 31.823 -0.486 0.000 1.183 250 V HN 0.736 nan 8.190 nan 0.000 0.466 251 T N -3.312 111.163 114.554 -0.132 0.000 2.907 251 T HA 0.567 4.915 4.350 -0.003 0.000 0.290 251 T C 0.705 175.355 174.700 -0.085 0.000 1.066 251 T CA 0.010 62.062 62.100 -0.081 0.000 1.012 251 T CB 1.367 70.209 68.868 -0.043 0.000 1.184 251 T HN 0.636 nan 8.240 nan 0.000 0.522 252 V N 1.080 120.964 119.914 -0.050 0.000 2.392 252 V HA -0.123 3.995 4.120 -0.003 0.000 0.249 252 V C 2.526 178.620 176.094 -0.000 0.000 1.059 252 V CA 2.102 64.384 62.300 -0.030 0.000 1.051 252 V CB -1.132 30.682 31.823 -0.014 0.000 0.658 252 V HN 0.877 nan 8.190 nan 0.000 0.455 253 E N -0.040 120.163 120.200 0.006 0.000 2.107 253 E HA -0.130 4.218 4.350 -0.003 0.000 0.191 253 E C 2.174 178.794 176.600 0.035 0.000 0.982 253 E CA 0.827 57.245 56.400 0.030 0.000 0.809 253 E CB -0.285 29.428 29.700 0.022 0.000 0.756 253 E HN 0.620 nan 8.360 nan 0.000 0.459 254 E N 0.234 120.438 120.200 0.007 0.000 2.058 254 E HA -0.181 4.168 4.350 -0.003 0.000 0.194 254 E C 1.985 178.647 176.600 0.103 0.000 0.997 254 E CA 1.479 57.898 56.400 0.031 0.000 0.801 254 E CB 0.013 29.685 29.700 -0.047 0.000 0.746 254 E HN 0.093 nan 8.360 nan 0.000 0.450 255 V N 1.365 121.277 119.914 -0.003 0.000 2.379 255 V HA -0.234 3.884 4.120 -0.003 0.000 0.245 255 V C 1.771 177.992 176.094 0.212 0.000 1.044 255 V CA 1.745 64.110 62.300 0.109 0.000 1.036 255 V CB -0.562 31.226 31.823 -0.059 0.000 0.664 255 V HN 0.285 nan 8.190 nan 0.000 0.453 256 N N 0.295 119.092 118.700 0.161 0.000 2.188 256 N HA -0.131 4.608 4.740 -0.003 0.000 0.184 256 N C 1.970 177.535 175.510 0.092 0.000 1.018 256 N CA 1.094 54.292 53.050 0.246 0.000 0.858 256 N CB -0.221 38.439 38.487 0.289 0.000 0.989 256 N HN 0.482 nan 8.380 nan 0.000 0.426 257 A N 1.413 124.264 122.820 0.050 0.000 1.883 257 A HA -0.092 4.227 4.320 -0.003 0.000 0.217 257 A C 2.340 179.908 177.584 -0.027 0.000 1.186 257 A CA 1.821 53.839 52.037 -0.030 0.000 0.624 257 A CB -0.817 18.192 19.000 0.014 0.000 0.822 257 A HN 0.356 nan 8.150 nan 0.000 0.444 258 A N -0.377 122.490 122.820 0.079 0.000 1.898 258 A HA 0.016 4.334 4.320 -0.003 0.000 0.216 258 A C 2.155 179.767 177.584 0.046 0.000 1.181 258 A CA 1.438 53.511 52.037 0.059 0.000 0.620 258 A CB -0.577 18.476 19.000 0.089 0.000 0.819 258 A HN 0.479 nan 8.150 nan 0.000 0.442 259 L N -0.640 120.649 121.223 0.110 0.000 2.093 259 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 259 L C 2.586 179.498 176.870 0.070 0.000 1.085 259 L CA 1.830 56.758 54.840 0.147 0.000 0.755 259 L CB -0.448 41.767 42.059 0.259 0.000 0.904 259 L HN 0.455 nan 8.230 nan 0.000 0.435 260 K N 0.712 121.004 120.400 -0.181 0.000 2.001 260 K HA -0.174 4.144 4.320 -0.003 0.000 0.208 260 K C 2.230 178.710 176.600 -0.200 0.000 1.048 260 K CA 1.344 57.337 56.287 -0.490 0.000 0.932 260 K CB -0.134 31.717 32.500 -1.081 0.000 0.715 260 K HN 0.218 nan 8.250 nan 0.000 0.437 261 A N 1.270 124.002 122.820 -0.146 0.000 1.873 261 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 261 A C 2.387 179.947 177.584 -0.041 0.000 1.193 261 A CA 2.256 54.245 52.037 -0.080 0.000 0.629 261 A CB -1.077 17.887 19.000 -0.060 0.000 0.826 261 A HN 0.533 nan 8.150 nan 0.000 0.447 262 A N -0.382 122.426 122.820 -0.020 0.000 1.940 262 A HA 0.134 4.453 4.320 -0.003 0.000 0.219 262 A C 2.486 180.081 177.584 0.019 0.000 1.176 262 A CA 2.199 54.238 52.037 0.004 0.000 0.631 262 A CB -0.981 18.035 19.000 0.027 0.000 0.814 262 A HN 1.155 nan 8.150 nan 0.000 0.446 263 A N -0.392 122.446 122.820 0.030 0.000 1.969 263 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 263 A C 1.878 179.479 177.584 0.028 0.000 1.169 263 A CA 1.595 53.663 52.037 0.051 0.000 0.635 263 A CB -0.375 18.684 19.000 0.098 0.000 0.810 263 A HN 0.647 nan 8.150 nan 0.000 0.445 264 E N -0.885 119.315 120.200 0.001 0.000 2.318 264 E HA 0.112 4.460 4.350 -0.003 0.000 0.193 264 E C 1.653 178.251 176.600 -0.004 0.000 0.998 264 E CA 0.307 56.705 56.400 -0.004 0.000 0.859 264 E CB 0.072 29.759 29.700 -0.023 0.000 0.812 264 E HN 0.575 nan 8.360 nan 0.000 0.492 265 G N 1.709 110.506 108.800 -0.006 0.000 2.992 265 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.201 265 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.201 265 G C 1.063 175.963 174.900 -0.001 0.000 2.057 265 G CA 0.330 45.426 45.100 -0.006 0.000 0.800 265 G HN 0.215 nan 8.290 nan 0.000 0.700 266 E N 0.169 120.368 120.200 -0.003 0.000 2.097 266 E HA -0.135 4.213 4.350 -0.003 0.000 0.196 266 E C 1.746 178.347 176.600 0.002 0.000 1.000 266 E CA 1.133 57.532 56.400 -0.002 0.000 0.804 266 E CB -0.354 29.343 29.700 -0.006 0.000 0.740 266 E HN 0.307 nan 8.360 nan 0.000 0.454 267 L N 0.998 122.227 121.223 0.010 0.000 2.848 267 L HA 0.204 4.543 4.340 -0.003 0.000 0.240 267 L C 0.606 177.490 176.870 0.023 0.000 1.232 267 L CA -0.430 54.420 54.840 0.018 0.000 1.031 267 L CB 0.098 42.177 42.059 0.033 0.000 1.338 267 L HN 0.030 nan 8.230 nan 0.000 0.509 268 K N 0.388 120.798 120.400 0.017 0.000 2.448 268 K HA 0.213 4.532 4.320 -0.003 0.000 0.278 268 K C 1.256 177.867 176.600 0.018 0.000 1.009 268 K CA 1.047 57.346 56.287 0.020 0.000 0.995 268 K CB 0.571 33.080 32.500 0.015 0.000 0.917 268 K HN 0.264 nan 8.250 nan 0.000 0.481 269 G N 3.303 112.116 108.800 0.022 0.000 2.320 269 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.242 269 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.242 269 G C 0.624 175.534 174.900 0.016 0.000 1.033 269 G CA 0.396 45.505 45.100 0.016 0.000 0.620 269 G HN 0.562 nan 8.290 nan 0.000 0.517 270 I N -0.018 120.563 120.570 0.020 0.000 2.899 270 I HA 0.493 4.661 4.170 -0.003 0.000 0.257 270 I C 0.993 177.138 176.117 0.046 0.000 1.115 270 I CA 0.382 61.694 61.300 0.021 0.000 1.451 270 I CB 0.093 38.096 38.000 0.005 0.000 1.251 270 I HN 0.321 nan 8.210 nan 0.000 0.456 271 L N 0.463 121.721 121.223 0.059 0.000 2.325 271 L HA 0.810 5.148 4.340 -0.003 0.000 0.278 271 L C -0.447 176.476 176.870 0.088 0.000 1.023 271 L CA -0.306 54.586 54.840 0.086 0.000 0.811 271 L CB 1.280 43.401 42.059 0.104 0.000 1.249 271 L HN 0.100 nan 8.230 nan 0.000 0.431 272 A N 3.604 126.485 122.820 0.101 0.000 2.423 272 A HA 0.676 4.994 4.320 -0.003 0.000 0.304 272 A C -2.039 175.643 177.584 0.163 0.000 1.104 272 A CA -0.451 51.659 52.037 0.122 0.000 0.757 272 A CB 1.120 20.183 19.000 0.104 0.000 1.313 272 A HN 0.733 nan 8.150 nan 0.000 0.423 273 Y N 0.568 120.895 120.300 0.044 0.000 2.425 273 Y HA 0.672 5.220 4.550 -0.003 0.000 0.344 273 Y C -0.197 175.742 175.900 0.064 0.000 0.969 273 Y CA -0.253 57.870 58.100 0.040 0.000 1.052 273 Y CB 2.117 40.595 38.460 0.030 0.000 1.215 273 Y HN 0.775 nan 8.280 nan 0.000 0.451 274 S N 3.557 119.045 115.700 -0.353 0.000 2.548 274 S HA 0.368 4.836 4.470 -0.003 0.000 0.276 274 S C -0.628 173.835 174.600 -0.229 0.000 1.129 274 S CA -0.609 57.516 58.200 -0.125 0.000 0.931 274 S CB 1.355 64.593 63.200 0.063 0.000 1.068 274 S HN 0.882 nan 8.310 nan 0.000 0.480 275 E N 1.303 121.473 120.200 -0.051 0.000 2.538 275 E HA 0.166 4.514 4.350 -0.003 0.000 0.207 275 E C -0.385 176.223 176.600 0.013 0.000 1.002 275 E CA -0.122 56.268 56.400 -0.016 0.000 0.952 275 E CB 0.536 30.280 29.700 0.073 0.000 1.031 275 E HN 0.525 nan 8.360 nan 0.000 0.476 276 E N 2.102 122.315 120.200 0.021 0.000 2.277 276 E HA 0.130 4.478 4.350 -0.003 0.000 0.274 276 E C -2.122 174.501 176.600 0.039 0.000 1.022 276 E CA -2.009 54.401 56.400 0.016 0.000 0.853 276 E CB 1.057 30.750 29.700 -0.012 0.000 1.086 276 E HN -0.019 nan 8.360 nan 0.000 0.397 277 P HA 0.187 nan 4.420 nan 0.000 0.214 277 P C 0.007 177.332 177.300 0.041 0.000 1.826 277 P CA 0.051 63.183 63.100 0.054 0.000 0.977 277 P CB -0.029 31.690 31.700 0.032 0.000 1.930 278 L N 0.761 122.005 121.223 0.035 0.000 2.482 278 L HA 0.443 4.782 4.340 -0.003 0.000 0.242 278 L C 1.185 178.039 176.870 -0.026 0.000 1.210 278 L CA -0.757 54.021 54.840 -0.102 0.000 0.819 278 L CB 0.448 42.291 42.059 -0.361 0.000 1.203 278 L HN 0.017 nan 8.230 nan 0.000 0.495 279 V N -3.573 116.207 119.914 -0.223 0.000 3.158 279 V HA 0.370 4.489 4.120 -0.003 0.000 0.311 279 V C 0.833 176.613 176.094 -0.522 0.000 1.181 279 V CA -0.087 62.122 62.300 -0.152 0.000 1.054 279 V CB 1.261 33.059 31.823 -0.042 0.000 1.085 279 V HN 0.882 nan 8.190 nan 0.000 0.446 280 S N 0.369 115.860 115.700 -0.348 0.000 2.365 280 S HA -0.211 4.257 4.470 -0.003 0.000 0.225 280 S C 1.708 176.155 174.600 -0.254 0.000 1.039 280 S CA 1.646 59.654 58.200 -0.320 0.000 1.033 280 S CB -0.752 62.479 63.200 0.051 0.000 0.887 280 S HN 0.776 nan 8.310 nan 0.000 0.447 281 R N 1.632 122.010 120.500 -0.204 0.000 2.249 281 R HA -0.008 4.331 4.340 -0.003 0.000 0.230 281 R C 1.196 177.340 176.300 -0.260 0.000 1.121 281 R CA 1.154 57.142 56.100 -0.186 0.000 0.997 281 R CB -0.856 29.358 30.300 -0.143 0.000 0.867 281 R HN 0.597 nan 8.270 nan 0.000 0.465 282 D N -0.645 119.501 120.400 -0.424 0.000 2.317 282 D HA -0.097 4.541 4.640 -0.003 0.000 0.211 282 D C 0.873 176.735 176.300 -0.731 0.000 0.966 282 D CA 0.926 54.570 54.000 -0.592 0.000 0.876 282 D CB 0.082 40.418 40.800 -0.773 0.000 0.927 282 D HN 0.305 nan 8.370 nan 0.000 0.519 283 Y N -0.029 120.061 120.300 -0.351 0.000 2.449 283 Y HA 0.135 4.683 4.550 -0.003 0.000 0.254 283 Y C 0.645 176.461 175.900 -0.141 0.000 1.140 283 Y CA -0.695 57.244 58.100 -0.268 0.000 1.272 283 Y CB -0.136 38.109 38.460 -0.358 0.000 1.114 283 Y HN -0.225 nan 8.280 nan 0.000 0.525 284 N N 0.949 119.629 118.700 -0.034 0.000 2.427 284 N HA 0.308 5.047 4.740 -0.003 0.000 0.269 284 N C 0.953 176.491 175.510 0.048 0.000 1.235 284 N CA 1.551 54.605 53.050 0.007 0.000 0.934 284 N CB 0.219 38.669 38.487 -0.061 0.000 1.121 284 N HN 0.520 nan 8.380 nan 0.000 0.480 285 G N 1.355 110.228 108.800 0.122 0.000 2.255 285 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.196 285 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.196 285 G C 0.190 175.097 174.900 0.011 0.000 0.998 285 G CA 0.057 45.210 45.100 0.089 0.000 0.656 285 G HN 0.801 nan 8.290 nan 0.000 0.490 286 S N 0.884 116.602 115.700 0.030 0.000 2.560 286 S HA 0.434 4.902 4.470 -0.003 0.000 0.284 286 S C 1.789 176.351 174.600 -0.063 0.000 1.327 286 S CA 1.514 59.721 58.200 0.012 0.000 1.055 286 S CB 0.965 64.230 63.200 0.108 0.000 0.868 286 S HN 1.242 nan 8.310 nan 0.000 0.506 287 T N 1.520 115.980 114.554 -0.157 0.000 3.022 287 T HA 0.215 4.563 4.350 -0.003 0.000 0.250 287 T C 0.746 175.368 174.700 -0.129 0.000 1.060 287 T CA 0.319 62.224 62.100 -0.325 0.000 1.013 287 T CB -0.614 67.885 68.868 -0.615 0.000 0.982 287 T HN 0.590 nan 8.240 nan 0.000 0.508 288 V N 0.199 120.092 119.914 -0.035 0.000 3.385 288 V HA 0.527 4.645 4.120 -0.003 0.000 0.301 288 V C 1.160 177.288 176.094 0.056 0.000 1.082 288 V CA -0.373 61.937 62.300 0.017 0.000 1.085 288 V CB 0.996 32.843 31.823 0.041 0.000 1.152 288 V HN 0.224 nan 8.190 nan 0.000 0.465 289 S N -0.219 115.520 115.700 0.064 0.000 2.492 289 S HA 0.215 4.683 4.470 -0.003 0.000 0.218 289 S C 0.778 175.443 174.600 0.109 0.000 1.016 289 S CA 0.661 58.911 58.200 0.085 0.000 0.916 289 S CB 0.243 63.469 63.200 0.044 0.000 0.791 289 S HN 0.947 nan 8.310 nan 0.000 0.513 290 S N 1.330 117.094 115.700 0.107 0.000 2.649 290 S HA 0.485 4.953 4.470 -0.003 0.000 0.274 290 S C -1.412 173.236 174.600 0.080 0.000 1.176 290 S CA -0.484 57.789 58.200 0.122 0.000 0.988 290 S CB 1.279 64.584 63.200 0.174 0.000 1.071 290 S HN 0.116 nan 8.310 nan 0.000 0.478 291 T N 5.705 120.284 114.554 0.041 0.000 2.815 291 T HA 0.434 4.783 4.350 -0.003 0.000 0.289 291 T C -0.048 174.624 174.700 -0.047 0.000 1.000 291 T CA -0.600 61.506 62.100 0.011 0.000 0.958 291 T CB 0.484 69.334 68.868 -0.030 0.000 0.944 291 T HN 0.559 nan 8.240 nan 0.000 0.442 292 I N 2.785 123.300 120.570 -0.092 0.000 2.533 292 I HA 0.119 4.287 4.170 -0.003 0.000 0.284 292 I C 0.641 176.627 176.117 -0.218 0.000 1.109 292 I CA -0.189 60.980 61.300 -0.219 0.000 1.412 292 I CB 0.106 37.979 38.000 -0.213 0.000 1.396 292 I HN 0.687 nan 8.210 nan 0.000 0.543 293 D N 5.345 125.621 120.400 -0.207 0.000 2.483 293 D HA 0.381 5.020 4.640 -0.003 0.000 0.220 293 D C 1.121 177.297 176.300 -0.207 0.000 1.173 293 D CA -0.126 53.806 54.000 -0.113 0.000 0.964 293 D CB 0.915 41.636 40.800 -0.133 0.000 1.046 293 D HN 0.628 nan 8.370 nan 0.000 0.517 294 A N 3.749 126.365 122.820 -0.339 0.000 2.070 294 A HA -0.097 4.222 4.320 -0.003 0.000 0.220 294 A C 1.946 179.451 177.584 -0.131 0.000 1.159 294 A CA 0.708 52.545 52.037 -0.334 0.000 0.656 294 A CB -0.368 18.219 19.000 -0.688 0.000 0.800 294 A HN 0.682 nan 8.150 nan 0.000 0.453 295 L N -0.557 120.612 121.223 -0.090 0.000 2.551 295 L HA -0.023 4.315 4.340 -0.003 0.000 0.228 295 L C 1.751 178.597 176.870 -0.038 0.000 1.153 295 L CA 0.850 55.669 54.840 -0.036 0.000 0.851 295 L CB -0.123 41.932 42.059 -0.006 0.000 0.959 295 L HN 0.288 nan 8.230 nan 0.000 0.451 296 S N -1.806 113.854 115.700 -0.067 0.000 2.512 296 S HA 0.045 4.514 4.470 -0.003 0.000 0.216 296 S C 0.846 175.403 174.600 -0.071 0.000 1.006 296 S CA -0.183 57.973 58.200 -0.073 0.000 0.915 296 S CB 0.298 63.432 63.200 -0.110 0.000 0.824 296 S HN 0.290 nan 8.310 nan 0.000 0.497 297 T N 3.030 117.543 114.554 -0.068 0.000 2.908 297 T HA 0.221 4.569 4.350 -0.003 0.000 0.301 297 T C -0.301 174.376 174.700 -0.038 0.000 1.019 297 T CA 0.804 62.873 62.100 -0.051 0.000 1.152 297 T CB 0.201 69.052 68.868 -0.028 0.000 0.966 297 T HN 0.209 nan 8.240 nan 0.000 0.540 298 M N 3.134 122.711 119.600 -0.038 0.000 2.572 298 M HA 0.633 5.111 4.480 -0.003 0.000 0.299 298 M C -1.650 174.628 176.300 -0.036 0.000 1.205 298 M CA -0.724 54.556 55.300 -0.033 0.000 0.876 298 M CB 2.117 34.698 32.600 -0.031 0.000 1.728 298 M HN 0.353 nan 8.290 nan 0.000 0.458 299 V N 4.310 124.202 119.914 -0.036 0.000 2.733 299 V HA 0.558 4.677 4.120 -0.003 0.000 0.306 299 V C -1.098 174.976 176.094 -0.033 0.000 1.084 299 V CA -0.610 61.664 62.300 -0.043 0.000 0.905 299 V CB 2.126 33.914 31.823 -0.059 0.000 1.010 299 V HN 0.722 nan 8.190 nan 0.000 0.424 300 I N 3.473 124.026 120.570 -0.029 0.000 2.418 300 I HA 0.545 4.713 4.170 -0.003 0.000 0.287 300 I C 0.334 176.437 176.117 -0.023 0.000 1.008 300 I CA -0.341 60.946 61.300 -0.022 0.000 1.104 300 I CB 1.749 39.739 38.000 -0.016 0.000 1.264 300 I HN 0.617 nan 8.210 nan 0.000 0.438 301 D N 4.259 124.647 120.400 -0.021 0.000 2.705 301 D HA -0.204 4.434 4.640 -0.003 0.000 0.187 301 D C 1.251 177.536 176.300 -0.026 0.000 1.015 301 D CA 2.110 56.099 54.000 -0.019 0.000 1.030 301 D CB -0.789 40.002 40.800 -0.015 0.000 1.100 301 D HN 1.150 nan 8.370 nan 0.000 0.439 302 G N -0.719 108.058 108.800 -0.038 0.000 2.176 302 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.253 302 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.253 302 G C 1.062 175.927 174.900 -0.059 0.000 0.979 302 G CA 1.026 46.094 45.100 -0.054 0.000 0.641 302 G HN 0.405 nan 8.290 nan 0.000 0.530 303 K N -1.080 119.296 120.400 -0.041 0.000 2.403 303 K HA 0.340 4.658 4.320 -0.003 0.000 0.199 303 K C 1.137 177.723 176.600 -0.023 0.000 1.199 303 K CA 0.221 56.491 56.287 -0.029 0.000 0.924 303 K CB 0.286 32.779 32.500 -0.012 0.000 1.137 303 K HN 0.483 nan 8.250 nan 0.000 0.510 304 M N 2.483 122.070 119.600 -0.022 0.000 2.080 304 M HA 0.217 4.695 4.480 -0.003 0.000 0.350 304 M C -0.996 175.290 176.300 -0.022 0.000 1.173 304 M CA -0.336 54.956 55.300 -0.013 0.000 1.052 304 M CB 1.166 33.761 32.600 -0.008 0.000 1.577 304 M HN -0.192 nan 8.290 nan 0.000 0.455 305 V N 5.674 125.580 119.914 -0.014 0.000 2.769 305 V HA 0.628 4.746 4.120 -0.003 0.000 0.312 305 V C -1.193 174.904 176.094 0.005 0.000 1.058 305 V CA -0.617 61.672 62.300 -0.018 0.000 0.952 305 V CB 2.176 33.982 31.823 -0.028 0.000 1.019 305 V HN 0.910 nan 8.190 nan 0.000 0.445 306 K N 4.489 124.885 120.400 -0.006 0.000 2.463 306 K HA 0.734 5.052 4.320 -0.003 0.000 0.255 306 K C -2.100 174.486 176.600 -0.023 0.000 0.942 306 K CA -0.511 55.772 56.287 -0.006 0.000 0.814 306 K CB 1.972 34.458 32.500 -0.023 0.000 1.122 306 K HN 0.539 nan 8.250 nan 0.000 0.425 307 V N 3.867 123.771 119.914 -0.015 0.000 2.656 307 V HA 0.481 4.600 4.120 -0.003 0.000 0.307 307 V C -0.740 175.257 176.094 -0.162 0.000 1.051 307 V CA -0.939 61.301 62.300 -0.099 0.000 0.893 307 V CB 1.927 33.699 31.823 -0.086 0.000 0.999 307 V HN 0.533 nan 8.190 nan 0.000 0.426 308 V N 2.683 122.440 119.914 -0.261 0.000 2.604 308 V HA 0.732 4.850 4.120 -0.003 0.000 0.305 308 V C -0.205 175.638 176.094 -0.418 0.000 1.043 308 V CA -0.272 61.842 62.300 -0.310 0.000 0.888 308 V CB 2.047 33.674 31.823 -0.327 0.000 0.995 308 V HN 0.886 nan 8.190 nan 0.000 0.429 309 S N 3.389 118.860 115.700 -0.382 0.000 2.571 309 S HA 0.639 5.107 4.470 -0.003 0.000 0.284 309 S C -1.466 173.024 174.600 -0.182 0.000 1.128 309 S CA -0.572 57.444 58.200 -0.306 0.000 0.970 309 S CB 0.822 63.854 63.200 -0.281 0.000 1.039 309 S HN 0.547 nan 8.310 nan 0.000 0.485 310 W N 3.991 125.158 121.300 -0.223 0.000 2.303 310 W HA 0.588 5.247 4.660 -0.003 0.000 0.334 310 W C -0.441 176.027 176.519 -0.084 0.000 1.197 310 W CA -0.395 56.763 57.345 -0.311 0.000 1.262 310 W CB 0.768 29.670 29.460 -0.930 0.000 1.153 310 W HN 0.672 nan 8.180 nan 0.000 0.596 311 Y N -0.051 120.316 120.300 0.111 0.000 2.390 311 Y HA 0.257 4.806 4.550 -0.003 0.000 0.324 311 Y C -1.062 174.881 175.900 0.072 0.000 1.151 311 Y CA -1.847 56.295 58.100 0.070 0.000 1.053 311 Y CB 0.630 39.137 38.460 0.078 0.000 1.277 311 Y HN 0.313 nan 8.280 nan 0.000 0.432 312 D N 4.230 124.729 120.400 0.165 0.000 2.344 312 D HA 0.025 4.663 4.640 -0.003 0.000 0.253 312 D C 0.728 177.144 176.300 0.194 0.000 1.255 312 D CA 0.137 54.203 54.000 0.109 0.000 0.894 312 D CB 0.658 41.535 40.800 0.129 0.000 1.067 312 D HN 0.840 nan 8.370 nan 0.000 0.492 313 N N 3.545 122.323 118.700 0.130 0.000 2.289 313 N HA -0.180 4.558 4.740 -0.003 0.000 0.184 313 N C 0.876 176.516 175.510 0.215 0.000 1.016 313 N CA 0.882 54.078 53.050 0.243 0.000 0.872 313 N CB 0.102 38.677 38.487 0.146 0.000 0.973 313 N HN 0.558 nan 8.380 nan 0.000 0.433 314 E N 0.405 120.715 120.200 0.183 0.000 2.030 314 E HA -0.007 4.341 4.350 -0.003 0.000 0.189 314 E C 1.740 178.450 176.600 0.183 0.000 0.974 314 E CA 1.307 57.822 56.400 0.191 0.000 0.807 314 E CB 0.005 29.848 29.700 0.238 0.000 0.771 314 E HN 0.339 nan 8.360 nan 0.000 0.451 315 T N 0.357 114.994 114.554 0.138 0.000 2.737 315 T HA -0.092 4.256 4.350 -0.003 0.000 0.265 315 T C 1.907 176.705 174.700 0.163 0.000 1.038 315 T CA 1.143 63.304 62.100 0.100 0.000 1.144 315 T CB -0.571 68.307 68.868 0.016 0.000 0.866 315 T HN 0.310 nan 8.240 nan 0.000 0.434 316 G N 0.056 108.949 108.800 0.156 0.000 2.421 316 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.216 316 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.216 316 G C 1.396 176.397 174.900 0.169 0.000 1.171 316 G CA 0.682 45.865 45.100 0.139 0.000 0.775 316 G HN 0.499 nan 8.290 nan 0.000 0.543 317 Y N 1.914 122.277 120.300 0.106 0.000 2.145 317 Y HA -0.138 4.411 4.550 -0.003 0.000 0.286 317 Y C 3.148 179.094 175.900 0.075 0.000 1.145 317 Y CA 1.941 60.090 58.100 0.083 0.000 1.148 317 Y CB -0.165 38.351 38.460 0.092 0.000 0.981 317 Y HN 0.225 nan 8.280 nan 0.000 0.507 318 S N -1.023 114.787 115.700 0.183 0.000 2.423 318 S HA -0.175 4.293 4.470 -0.003 0.000 0.231 318 S C 1.688 176.280 174.600 -0.012 0.000 1.014 318 S CA 1.051 59.296 58.200 0.075 0.000 0.965 318 S CB -0.443 62.818 63.200 0.101 0.000 0.785 318 S HN 0.608 nan 8.310 nan 0.000 0.495 319 H N 0.392 119.431 119.070 -0.052 0.000 2.502 319 H HA 0.158 4.712 4.556 -0.003 0.000 0.283 319 H C 1.975 177.244 175.328 -0.098 0.000 1.015 319 H CA 0.567 56.577 56.048 -0.063 0.000 1.298 319 H CB 0.279 30.018 29.762 -0.038 0.000 1.411 319 H HN 0.151 nan 8.280 nan 0.000 0.556 320 R N 0.375 120.848 120.500 -0.044 0.000 2.075 320 R HA -0.042 4.297 4.340 -0.003 0.000 0.226 320 R C 2.441 178.620 176.300 -0.202 0.000 1.114 320 R CA 0.407 56.420 56.100 -0.145 0.000 0.972 320 R CB -0.768 29.389 30.300 -0.239 0.000 0.869 320 R HN 0.125 nan 8.270 nan 0.000 0.437 321 V N 0.995 120.749 119.914 -0.266 0.000 2.255 321 V HA -0.223 3.896 4.120 -0.003 0.000 0.247 321 V C 2.598 178.609 176.094 -0.138 0.000 1.051 321 V CA 1.758 63.929 62.300 -0.215 0.000 1.018 321 V CB -0.596 31.123 31.823 -0.173 0.000 0.641 321 V HN 0.009 nan 8.190 nan 0.000 0.445 322 V N 0.223 120.058 119.914 -0.132 0.000 2.332 322 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 322 V C 2.291 178.327 176.094 -0.096 0.000 1.055 322 V CA 2.284 64.508 62.300 -0.126 0.000 1.038 322 V CB -0.771 30.942 31.823 -0.184 0.000 0.651 322 V HN 0.564 nan 8.190 nan 0.000 0.450 323 D N -0.299 120.050 120.400 -0.086 0.000 2.097 323 D HA -0.136 4.502 4.640 -0.003 0.000 0.195 323 D C 1.963 178.231 176.300 -0.053 0.000 0.989 323 D CA 1.022 54.988 54.000 -0.057 0.000 0.827 323 D CB -0.334 40.432 40.800 -0.057 0.000 0.966 323 D HN 0.291 nan 8.370 nan 0.000 0.456 324 L N 1.118 122.286 121.223 -0.092 0.000 2.046 324 L HA -0.048 4.290 4.340 -0.003 0.000 0.208 324 L C 2.110 178.944 176.870 -0.060 0.000 1.077 324 L CA 1.559 56.343 54.840 -0.092 0.000 0.747 324 L CB -1.057 40.920 42.059 -0.137 0.000 0.896 324 L HN -0.024 nan 8.230 nan 0.000 0.432 325 A N -1.172 121.605 122.820 -0.072 0.000 2.131 325 A HA -0.041 4.277 4.320 -0.003 0.000 0.220 325 A C 2.318 179.875 177.584 -0.045 0.000 1.158 325 A CA 1.616 53.613 52.037 -0.066 0.000 0.665 325 A CB -0.760 18.195 19.000 -0.076 0.000 0.795 325 A HN 0.536 nan 8.150 nan 0.000 0.460 326 A N -1.965 120.842 122.820 -0.022 0.000 1.956 326 A HA 0.175 4.493 4.320 -0.003 0.000 0.212 326 A C 2.008 179.612 177.584 0.032 0.000 1.188 326 A CA 1.068 53.103 52.037 -0.003 0.000 0.675 326 A CB -0.617 18.383 19.000 0.000 0.000 0.845 326 A HN 0.570 nan 8.150 nan 0.000 0.455 327 Y N 0.937 121.182 120.300 -0.092 0.000 2.089 327 Y HA -0.192 4.356 4.550 -0.003 0.000 0.282 327 Y C 2.004 177.843 175.900 -0.101 0.000 1.139 327 Y CA 1.791 59.837 58.100 -0.090 0.000 1.123 327 Y CB -0.385 38.000 38.460 -0.126 0.000 0.980 327 Y HN 0.254 nan 8.280 nan 0.000 0.493 328 I N 0.276 120.775 120.570 -0.119 0.000 2.087 328 I HA -0.469 3.700 4.170 -0.003 0.000 0.240 328 I C 2.695 178.770 176.117 -0.069 0.000 1.054 328 I CA 1.734 62.900 61.300 -0.225 0.000 1.311 328 I CB -1.015 36.877 38.000 -0.182 0.000 1.024 328 I HN 0.378 nan 8.210 nan 0.000 0.402 329 A N -0.369 122.420 122.820 -0.052 0.000 1.917 329 A HA -0.302 4.016 4.320 -0.003 0.000 0.219 329 A C 2.467 180.023 177.584 -0.047 0.000 1.182 329 A CA 2.478 54.496 52.037 -0.031 0.000 0.633 329 A CB -0.999 17.983 19.000 -0.030 0.000 0.819 329 A HN 0.439 nan 8.150 nan 0.000 0.448 330 S N -0.944 114.705 115.700 -0.085 0.000 2.419 330 S HA -0.143 4.325 4.470 -0.003 0.000 0.235 330 S C 1.739 176.267 174.600 -0.120 0.000 1.019 330 S CA 1.567 59.706 58.200 -0.102 0.000 0.982 330 S CB -0.234 62.893 63.200 -0.122 0.000 0.789 330 S HN 0.457 nan 8.310 nan 0.000 0.490 331 K N 0.710 121.028 120.400 -0.135 0.000 2.459 331 K HA 0.245 4.564 4.320 -0.003 0.000 0.193 331 K C 0.924 177.509 176.600 -0.025 0.000 1.030 331 K CA 0.602 56.841 56.287 -0.080 0.000 1.026 331 K CB -0.563 31.939 32.500 0.003 0.000 0.809 331 K HN 0.430 nan 8.250 nan 0.000 0.504 332 G N 1.964 110.759 108.800 -0.008 0.000 3.292 332 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.636 332 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.636 332 G C -0.447 174.473 174.900 0.034 0.000 1.069 332 G CA -0.670 44.432 45.100 0.003 0.000 0.890 332 G HN 0.036 nan 8.290 nan 0.000 0.427 333 L N 0.000 121.250 121.223 0.044 0.000 2.949 333 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 333 L CA 0.000 54.885 54.840 0.075 0.000 0.813 333 L CB 0.000 42.092 42.059 0.055 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502