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 4dbv_1_O 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 0.000 177.566 177.584 -0.031 0.000 1.274 0 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 0 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 1 V N 3.272 123.162 119.914 -0.039 0.000 2.572 1 V HA 0.237 4.357 4.120 -0.000 0.000 0.291 1 V C 0.108 176.172 176.094 -0.050 0.000 1.039 1 V CA 0.197 62.471 62.300 -0.043 0.000 1.055 1 V CB 0.761 32.552 31.823 -0.052 0.000 0.969 1 V HN 0.422 nan 8.190 nan 0.000 0.482 2 K N 3.757 124.132 120.400 -0.043 0.000 2.234 2 K HA 0.616 4.936 4.320 -0.000 0.000 0.282 2 K C -0.804 175.752 176.600 -0.072 0.000 1.039 2 K CA -0.391 55.872 56.287 -0.041 0.000 0.928 2 K CB 1.682 34.175 32.500 -0.012 0.000 1.039 2 K HN 0.454 nan 8.250 nan 0.000 0.470 3 V N 1.233 121.095 119.914 -0.085 0.000 2.864 3 V HA 0.631 4.751 4.120 -0.000 0.000 0.314 3 V C 0.138 176.143 176.094 -0.150 0.000 1.073 3 V CA -0.847 61.368 62.300 -0.141 0.000 0.956 3 V CB 2.160 33.907 31.823 -0.127 0.000 1.023 3 V HN 0.944 nan 8.190 nan 0.000 0.435 4 G N 2.429 111.040 108.800 -0.315 0.000 2.542 4 G HA2 0.756 4.716 3.960 -0.000 0.000 0.311 4 G HA3 0.756 4.716 3.960 -0.000 0.000 0.311 4 G C -1.338 173.347 174.900 -0.359 0.000 1.298 4 G CA -0.541 44.333 45.100 -0.376 0.000 0.973 4 G HN 0.566 nan 8.290 nan 0.000 0.487 5 I N 1.598 122.121 120.570 -0.078 0.000 2.354 5 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 5 I C -0.566 175.641 176.117 0.150 0.000 0.989 5 I CA -0.870 60.450 61.300 0.034 0.000 1.188 5 I CB 2.083 40.196 38.000 0.188 0.000 1.342 5 I HN 0.308 nan 8.210 nan 0.000 0.457 6 N N 4.649 123.441 118.700 0.153 0.000 2.469 6 N HA 0.583 5.323 4.740 -0.000 0.000 0.253 6 N C -0.305 175.378 175.510 0.289 0.000 0.970 6 N CA 0.103 53.336 53.050 0.305 0.000 0.940 6 N CB 1.324 40.050 38.487 0.399 0.000 1.128 6 N HN 0.835 nan 8.380 nan 0.000 0.503 7 G N 3.000 111.976 108.800 0.294 0.000 2.897 7 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.436 7 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.436 7 G C -0.678 174.421 174.900 0.331 0.000 1.079 7 G CA -0.772 44.490 45.100 0.269 0.000 1.090 7 G HN 0.484 nan 8.290 nan 0.000 0.480 8 F N 3.481 123.496 119.950 0.109 0.000 2.871 8 F HA 0.498 5.025 4.527 -0.000 0.000 0.317 8 F C 1.250 177.096 175.800 0.077 0.000 1.193 8 F CA -0.258 57.794 58.000 0.086 0.000 1.311 8 F CB -0.123 38.911 39.000 0.057 0.000 1.380 8 F HN 0.583 nan 8.300 nan 0.000 0.557 9 G N 0.984 109.840 108.800 0.092 0.000 2.882 9 G HA2 0.119 4.078 3.960 -0.000 0.000 0.164 9 G HA3 0.119 4.078 3.960 -0.000 0.000 0.164 9 G C 1.206 176.087 174.900 -0.032 0.000 1.429 9 G CA -0.304 44.810 45.100 0.024 0.000 1.059 9 G HN 0.102 nan 8.290 nan 0.000 0.581 10 R N -0.638 119.875 120.500 0.021 0.000 2.091 10 R HA -0.013 4.327 4.340 -0.000 0.000 0.238 10 R C 2.335 178.665 176.300 0.049 0.000 1.136 10 R CA 0.791 56.913 56.100 0.037 0.000 0.959 10 R CB -0.831 29.512 30.300 0.070 0.000 0.856 10 R HN 0.363 nan 8.270 nan 0.000 0.437 11 I N -0.415 120.201 120.570 0.076 0.000 2.480 11 I HA -0.018 4.152 4.170 -0.000 0.000 0.251 11 I C 2.301 178.487 176.117 0.115 0.000 1.124 11 I CA 1.073 62.446 61.300 0.121 0.000 1.444 11 I CB -1.607 36.489 38.000 0.161 0.000 1.098 11 I HN 0.165 nan 8.210 nan 0.000 0.428 12 G N 1.264 110.130 108.800 0.110 0.000 2.421 12 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 12 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 12 G C 1.834 176.785 174.900 0.085 0.000 1.171 12 G CA 0.295 45.511 45.100 0.192 0.000 0.775 12 G HN 0.304 nan 8.290 nan 0.000 0.543 13 R N 0.223 120.545 120.500 -0.298 0.000 2.115 13 R HA 0.006 4.346 4.340 -0.000 0.000 0.230 13 R C 2.161 178.429 176.300 -0.053 0.000 1.111 13 R CA 1.039 56.857 56.100 -0.470 0.000 0.976 13 R CB -0.285 29.645 30.300 -0.616 0.000 0.870 13 R HN 0.285 nan 8.270 nan 0.000 0.445 14 N N 0.377 119.070 118.700 -0.012 0.000 2.354 14 N HA -0.061 4.679 4.740 -0.000 0.000 0.179 14 N C 1.784 177.314 175.510 0.034 0.000 1.021 14 N CA 0.677 53.731 53.050 0.006 0.000 0.887 14 N CB 0.207 38.692 38.487 -0.002 0.000 0.974 14 N HN 0.020 nan 8.380 nan 0.000 0.437 15 V N 0.846 120.807 119.914 0.078 0.000 2.379 15 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 15 V C 1.961 178.083 176.094 0.046 0.000 1.044 15 V CA 1.058 63.383 62.300 0.043 0.000 1.036 15 V CB -0.571 31.300 31.823 0.081 0.000 0.664 15 V HN 0.127 nan 8.190 nan 0.000 0.453 16 F N 1.241 121.225 119.950 0.057 0.000 2.095 16 F HA -0.199 4.327 4.527 -0.000 0.000 0.298 16 F C 2.592 178.406 175.800 0.022 0.000 1.104 16 F CA 1.811 59.871 58.000 0.099 0.000 1.232 16 F CB -0.203 38.961 39.000 0.274 0.000 0.987 16 F HN -0.024 nan 8.300 nan 0.000 0.475 17 R N -0.188 120.418 120.500 0.177 0.000 2.096 17 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 17 R C 2.372 178.636 176.300 -0.060 0.000 1.127 17 R CA 1.102 57.246 56.100 0.073 0.000 0.968 17 R CB -0.738 29.592 30.300 0.049 0.000 0.861 17 R HN 0.386 nan 8.270 nan 0.000 0.440 18 A N 1.046 123.783 122.820 -0.138 0.000 1.929 18 A HA -0.005 4.314 4.320 -0.000 0.000 0.216 18 A C 2.313 179.719 177.584 -0.296 0.000 1.176 18 A CA 1.352 53.193 52.037 -0.327 0.000 0.628 18 A CB -0.385 18.272 19.000 -0.572 0.000 0.816 18 A HN 0.361 nan 8.150 nan 0.000 0.444 19 A N -0.067 122.594 122.820 -0.266 0.000 1.969 19 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 19 A C 2.046 179.483 177.584 -0.245 0.000 1.169 19 A CA 1.270 53.147 52.037 -0.266 0.000 0.635 19 A CB -0.581 18.226 19.000 -0.322 0.000 0.810 19 A HN 0.473 nan 8.150 nan 0.000 0.445 20 L N -0.979 120.092 121.223 -0.252 0.000 2.187 20 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 20 L C 1.271 178.082 176.870 -0.098 0.000 1.100 20 L CA 1.309 56.047 54.840 -0.170 0.000 0.765 20 L CB -0.329 41.666 42.059 -0.105 0.000 0.904 20 L HN 0.334 nan 8.230 nan 0.000 0.437 21 K N 0.179 120.526 120.400 -0.088 0.000 2.675 21 K HA 0.136 4.455 4.320 -0.000 0.000 0.213 21 K C -0.063 176.506 176.600 -0.053 0.000 1.074 21 K CA -0.122 56.138 56.287 -0.044 0.000 1.172 21 K CB -0.016 32.485 32.500 0.002 0.000 0.927 21 K HN 0.049 nan 8.250 nan 0.000 0.471 22 N N 1.195 119.847 118.700 -0.079 0.000 2.571 22 N HA 0.114 4.854 4.740 -0.000 0.000 0.286 22 N C -2.306 173.163 175.510 -0.069 0.000 1.138 22 N CA -1.495 51.512 53.050 -0.071 0.000 0.859 22 N CB 1.768 40.197 38.487 -0.096 0.000 1.414 22 N HN -0.113 nan 8.380 nan 0.000 0.529 23 P HA 0.024 nan 4.420 nan 0.000 0.226 23 P C 0.122 177.396 177.300 -0.043 0.000 1.153 23 P CA 0.776 63.851 63.100 -0.042 0.000 0.777 23 P CB 0.740 32.424 31.700 -0.028 0.000 0.794 24 D N 0.659 121.032 120.400 -0.045 0.000 2.183 24 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 24 D C 1.424 177.691 176.300 -0.054 0.000 0.962 24 D CA 0.514 54.488 54.000 -0.043 0.000 0.849 24 D CB -0.099 40.679 40.800 -0.037 0.000 0.978 24 D HN 0.375 nan 8.370 nan 0.000 0.488 25 I N -1.449 119.078 120.570 -0.071 0.000 2.577 25 I HA 0.466 4.636 4.170 -0.000 0.000 0.305 25 I C -0.434 175.627 176.117 -0.093 0.000 0.986 25 I CA -0.782 60.468 61.300 -0.084 0.000 1.189 25 I CB 2.026 39.964 38.000 -0.102 0.000 1.355 25 I HN -0.304 nan 8.210 nan 0.000 0.476 26 E N 4.612 124.760 120.200 -0.088 0.000 2.302 26 E HA 0.375 4.725 4.350 -0.000 0.000 0.263 26 E C -1.809 174.744 176.600 -0.077 0.000 0.897 26 E CA -0.735 55.616 56.400 -0.082 0.000 0.809 26 E CB 2.101 31.771 29.700 -0.050 0.000 1.270 26 E HN 0.642 nan 8.360 nan 0.000 0.410 27 V N 5.573 125.424 119.914 -0.105 0.000 2.427 27 V HA 0.049 4.169 4.120 -0.000 0.000 0.268 27 V C 1.200 177.318 176.094 0.039 0.000 1.046 27 V CA 0.122 62.394 62.300 -0.045 0.000 0.970 27 V CB 0.887 32.658 31.823 -0.086 0.000 1.001 27 V HN 0.702 nan 8.190 nan 0.000 0.476 28 V N 2.142 122.089 119.914 0.054 0.000 3.523 28 V HA 0.761 4.881 4.120 -0.000 0.000 0.255 28 V C 0.605 176.761 176.094 0.103 0.000 1.226 28 V CA 0.730 63.075 62.300 0.076 0.000 1.092 28 V CB 0.238 32.097 31.823 0.060 0.000 0.817 28 V HN 0.881 nan 8.190 nan 0.000 0.458 29 A N 0.334 123.235 122.820 0.135 0.000 2.604 29 A HA 0.845 5.165 4.320 -0.000 0.000 0.295 29 A C -0.934 176.744 177.584 0.156 0.000 1.067 29 A CA 0.047 52.175 52.037 0.152 0.000 0.683 29 A CB 2.016 21.158 19.000 0.236 0.000 1.281 29 A HN 1.461 nan 8.150 nan 0.000 0.407 30 V N -0.704 119.233 119.914 0.038 0.000 2.962 30 V HA 0.933 5.052 4.120 -0.000 0.000 0.313 30 V C -0.929 175.180 176.094 0.025 0.000 1.099 30 V CA -0.880 61.393 62.300 -0.045 0.000 0.971 30 V CB 1.979 33.458 31.823 -0.574 0.000 1.028 30 V HN 1.119 nan 8.190 nan 0.000 0.430 31 N N 1.097 119.872 118.700 0.125 0.000 2.295 31 N HA 0.726 5.466 4.740 -0.000 0.000 0.293 31 N C -1.539 174.057 175.510 0.144 0.000 1.040 31 N CA -0.069 53.053 53.050 0.120 0.000 0.840 31 N CB 2.350 40.949 38.487 0.186 0.000 1.468 31 N HN 1.162 nan 8.380 nan 0.000 0.478 32 D N -0.461 120.006 120.400 0.111 0.000 2.648 32 D HA 0.225 4.865 4.640 -0.000 0.000 0.244 32 D C 0.545 176.908 176.300 0.106 0.000 1.244 32 D CA -0.388 53.700 54.000 0.146 0.000 0.772 32 D CB 1.265 42.179 40.800 0.191 0.000 1.379 32 D HN 0.456 nan 8.370 nan 0.000 0.428 33 T N -0.926 113.691 114.554 0.106 0.000 2.951 33 T HA 0.201 4.551 4.350 -0.000 0.000 0.268 33 T C 1.286 176.027 174.700 0.068 0.000 1.073 33 T CA 0.521 62.667 62.100 0.078 0.000 1.134 33 T CB -0.390 68.521 68.868 0.072 0.000 0.884 33 T HN 0.357 nan 8.240 nan 0.000 0.479 37 A N 0.572 123.410 122.820 0.030 0.000 1.917 37 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 37 A C 2.027 179.640 177.584 0.049 0.000 1.182 37 A CA 2.473 54.526 52.037 0.027 0.000 0.633 37 A CB -0.765 18.241 19.000 0.010 0.000 0.819 37 A HN 0.755 nan 8.150 nan 0.000 0.448 38 N N -0.931 117.798 118.700 0.048 0.000 2.120 38 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 38 N C 1.676 177.242 175.510 0.092 0.000 1.024 38 N CA 1.795 54.882 53.050 0.062 0.000 0.852 38 N CB -0.367 38.145 38.487 0.042 0.000 1.003 38 N HN 0.458 nan 8.380 nan 0.000 0.424 39 T N 1.245 115.848 114.554 0.081 0.000 2.708 39 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 39 T C 1.870 176.659 174.700 0.149 0.000 1.037 39 T CA 0.762 62.923 62.100 0.103 0.000 1.146 39 T CB -0.278 68.637 68.868 0.078 0.000 0.865 39 T HN 0.142 nan 8.240 nan 0.000 0.435 40 L N 0.748 122.056 121.223 0.142 0.000 2.083 40 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 40 L C 3.060 180.027 176.870 0.162 0.000 1.083 40 L CA 1.190 56.146 54.840 0.193 0.000 0.752 40 L CB -0.845 41.353 42.059 0.232 0.000 0.899 40 L HN 0.254 nan 8.230 nan 0.000 0.433 41 A N -0.272 122.620 122.820 0.119 0.000 1.855 41 A HA -0.277 4.043 4.320 -0.000 0.000 0.215 41 A C 2.123 179.758 177.584 0.085 0.000 1.191 41 A CA 1.806 53.888 52.037 0.075 0.000 0.613 41 A CB -0.848 18.192 19.000 0.066 0.000 0.829 41 A HN 0.471 nan 8.150 nan 0.000 0.442 42 H N 0.016 119.126 119.070 0.067 0.000 2.289 42 H HA -0.068 4.488 4.556 -0.000 0.000 0.296 42 H C 1.737 177.140 175.328 0.125 0.000 1.091 42 H CA 2.165 58.292 56.048 0.133 0.000 1.274 42 H CB -0.280 29.577 29.762 0.158 0.000 1.364 42 H HN 0.343 nan 8.280 nan 0.000 0.490 43 L N -0.373 120.950 121.223 0.166 0.000 2.265 43 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 43 L C 2.233 179.075 176.870 -0.046 0.000 1.117 43 L CA 0.556 55.437 54.840 0.069 0.000 0.782 43 L CB -0.242 41.864 42.059 0.078 0.000 0.914 43 L HN 0.333 nan 8.230 nan 0.000 0.441 44 L N -0.437 120.740 121.223 -0.075 0.000 2.162 44 L HA -0.090 4.249 4.340 -0.000 0.000 0.205 44 L C 2.387 179.168 176.870 -0.147 0.000 1.086 44 L CA 1.614 56.374 54.840 -0.132 0.000 0.778 44 L CB -0.397 41.599 42.059 -0.104 0.000 0.928 44 L HN 0.032 nan 8.230 nan 0.000 0.446 45 K N -1.183 119.073 120.400 -0.239 0.000 1.984 45 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 45 K C -0.320 175.968 176.600 -0.520 0.000 1.046 45 K CA 1.139 57.148 56.287 -0.463 0.000 0.934 45 K CB -0.106 31.936 32.500 -0.762 0.000 0.717 45 K HN 0.208 nan 8.250 nan 0.000 0.438 46 Y N 0.763 120.948 120.300 -0.193 0.000 2.335 46 Y HA 0.258 4.808 4.550 -0.000 0.000 0.339 46 Y C -0.455 175.386 175.900 -0.099 0.000 0.987 46 Y CA -1.173 56.831 58.100 -0.161 0.000 1.140 46 Y CB 1.185 39.493 38.460 -0.254 0.000 1.173 46 Y HN -0.015 nan 8.280 nan 0.000 0.486 47 D N 1.396 121.852 120.400 0.095 0.000 2.593 47 D HA 0.190 4.830 4.640 -0.000 0.000 0.251 47 D C 0.104 176.432 176.300 0.047 0.000 1.140 47 D CA -0.204 53.838 54.000 0.071 0.000 0.855 47 D CB 1.901 42.760 40.800 0.097 0.000 1.267 47 D HN 0.564 nan 8.370 nan 0.000 0.532 48 S N 1.832 117.547 115.700 0.024 0.000 2.442 48 S HA -0.079 4.391 4.470 -0.000 0.000 0.236 48 S C 1.746 176.306 174.600 -0.066 0.000 1.007 48 S CA 0.526 58.723 58.200 -0.005 0.000 0.965 48 S CB 0.385 63.589 63.200 0.007 0.000 0.773 48 S HN 0.484 nan 8.310 nan 0.000 0.504 49 V N 0.020 119.843 119.914 -0.150 0.000 3.212 49 V HA 0.110 4.229 4.120 -0.000 0.000 0.244 49 V C 1.307 177.129 176.094 -0.452 0.000 1.151 49 V CA 0.664 62.754 62.300 -0.351 0.000 1.119 49 V CB -0.211 31.278 31.823 -0.557 0.000 0.838 49 V HN 0.497 nan 8.190 nan 0.000 0.470 50 H N -0.134 118.940 119.070 0.006 0.000 2.755 50 H HA 0.476 5.032 4.556 -0.000 0.000 0.273 50 H C 1.269 176.603 175.328 0.009 0.000 1.055 50 H CA 0.816 56.868 56.048 0.007 0.000 1.191 50 H CB 0.960 30.730 29.762 0.013 0.000 1.536 50 H HN 0.445 nan 8.280 nan 0.000 0.529 51 G N 1.693 110.546 108.800 0.087 0.000 2.632 51 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.224 51 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.224 51 G C -0.295 174.649 174.900 0.073 0.000 1.341 51 G CA -0.543 44.600 45.100 0.073 0.000 0.880 51 G HN 0.354 nan 8.290 nan 0.000 0.566 52 R N -0.750 119.784 120.500 0.057 0.000 2.490 52 R HA 0.469 4.809 4.340 -0.000 0.000 0.280 52 R C 0.444 176.736 176.300 -0.013 0.000 1.077 52 R CA -0.641 55.464 56.100 0.008 0.000 1.065 52 R CB 0.587 30.898 30.300 0.019 0.000 1.003 52 R HN 0.670 nan 8.270 nan 0.000 0.470 53 L N 3.565 124.752 121.223 -0.061 0.000 2.360 53 L HA 0.086 4.426 4.340 -0.000 0.000 0.276 53 L C -0.660 176.196 176.870 -0.023 0.000 1.121 53 L CA 0.485 55.308 54.840 -0.027 0.000 0.845 53 L CB 0.851 42.888 42.059 -0.036 0.000 1.143 53 L HN 0.548 nan 8.230 nan 0.000 0.452 54 D N 6.502 126.904 120.400 0.004 0.000 2.517 54 D HA 0.543 5.183 4.640 -0.000 0.000 0.220 54 D C -0.365 175.944 176.300 0.014 0.000 1.158 54 D CA 0.453 54.457 54.000 0.006 0.000 0.992 54 D CB 0.523 41.329 40.800 0.011 0.000 1.058 54 D HN 0.715 nan 8.370 nan 0.000 0.516 55 A N 1.910 124.736 122.820 0.009 0.000 2.583 55 A HA 0.391 4.711 4.320 -0.000 0.000 0.292 55 A C -1.130 176.459 177.584 0.009 0.000 1.045 55 A CA -0.936 51.116 52.037 0.025 0.000 0.672 55 A CB 0.904 19.941 19.000 0.062 0.000 1.283 55 A HN 0.135 nan 8.150 nan 0.000 0.419 56 E N 0.363 120.573 120.200 0.017 0.000 2.194 56 E HA 0.496 4.846 4.350 -0.000 0.000 0.284 56 E C -0.725 175.883 176.600 0.012 0.000 1.035 56 E CA -0.319 56.085 56.400 0.007 0.000 0.836 56 E CB 1.600 31.309 29.700 0.015 0.000 1.070 56 E HN 0.412 nan 8.360 nan 0.000 0.401 57 V N 2.966 122.872 119.914 -0.013 0.000 2.540 57 V HA 0.645 4.765 4.120 -0.000 0.000 0.302 57 V C -0.203 175.888 176.094 -0.006 0.000 1.035 57 V CA -0.534 61.758 62.300 -0.013 0.000 0.873 57 V CB 1.410 33.202 31.823 -0.052 0.000 0.992 57 V HN 0.857 nan 8.190 nan 0.000 0.428 58 S N 3.166 118.871 115.700 0.008 0.000 2.688 58 S HA 0.824 5.293 4.470 -0.000 0.000 0.275 58 S C -1.283 173.328 174.600 0.018 0.000 1.175 58 S CA -0.846 57.364 58.200 0.018 0.000 0.818 58 S CB 2.017 65.229 63.200 0.020 0.000 1.157 58 S HN 0.399 nan 8.310 nan 0.000 0.482 59 V N 2.125 122.053 119.914 0.023 0.000 2.540 59 V HA 0.654 4.774 4.120 -0.000 0.000 0.302 59 V C -1.000 175.103 176.094 0.016 0.000 1.035 59 V CA -0.557 61.754 62.300 0.019 0.000 0.873 59 V CB 1.566 33.404 31.823 0.025 0.000 0.992 59 V HN 0.919 nan 8.190 nan 0.000 0.428 60 N N 3.578 122.285 118.700 0.012 0.000 2.573 60 N HA 0.590 5.330 4.740 -0.000 0.000 0.262 60 N C 0.353 175.867 175.510 0.007 0.000 1.029 60 N CA 0.945 54.001 53.050 0.011 0.000 0.882 60 N CB 1.554 40.047 38.487 0.011 0.000 1.204 60 N HN 0.978 nan 8.380 nan 0.000 0.519 61 G N 3.831 112.635 108.800 0.007 0.000 2.559 61 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.282 61 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.282 61 G C 0.094 174.996 174.900 0.003 0.000 1.177 61 G CA 0.419 45.522 45.100 0.004 0.000 0.960 61 G HN 0.773 nan 8.290 nan 0.000 0.540 62 N N 1.617 120.316 118.700 -0.001 0.000 2.351 62 N HA 0.171 4.911 4.740 -0.000 0.000 0.254 62 N C -0.135 175.370 175.510 -0.009 0.000 1.241 62 N CA 0.061 53.109 53.050 -0.003 0.000 0.883 62 N CB -0.068 38.416 38.487 -0.005 0.000 1.202 62 N HN 0.721 nan 8.380 nan 0.000 0.512 63 N N 0.201 118.896 118.700 -0.007 0.000 2.362 63 N HA 0.456 5.195 4.740 -0.000 0.000 0.299 63 N C -0.910 174.594 175.510 -0.011 0.000 1.170 63 N CA -0.711 52.331 53.050 -0.013 0.000 0.825 63 N CB 2.134 40.617 38.487 -0.006 0.000 1.299 63 N HN -0.077 nan 8.380 nan 0.000 0.502 64 L N 1.389 122.598 121.223 -0.024 0.000 2.379 64 L HA 0.503 4.843 4.340 -0.000 0.000 0.269 64 L C -0.620 176.251 176.870 0.002 0.000 1.084 64 L CA -0.726 54.101 54.840 -0.022 0.000 0.802 64 L CB 1.459 43.477 42.059 -0.069 0.000 1.175 64 L HN 0.211 nan 8.230 nan 0.000 0.448 65 V N 3.373 123.294 119.914 0.012 0.000 2.409 65 V HA 0.326 4.446 4.120 -0.000 0.000 0.290 65 V C -0.404 175.715 176.094 0.041 0.000 1.017 65 V CA -0.542 61.776 62.300 0.029 0.000 0.841 65 V CB 1.922 33.759 31.823 0.024 0.000 1.003 65 V HN 0.388 nan 8.190 nan 0.000 0.426 66 V N 4.899 124.858 119.914 0.075 0.000 2.378 66 V HA 0.488 4.608 4.120 -0.000 0.000 0.288 66 V C 0.443 176.593 176.094 0.092 0.000 1.016 66 V CA -0.800 61.564 62.300 0.106 0.000 0.840 66 V CB 1.388 33.346 31.823 0.225 0.000 0.994 66 V HN 0.945 nan 8.190 nan 0.000 0.431 67 N N 4.191 122.930 118.700 0.064 0.000 2.727 67 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 67 N C 1.248 176.781 175.510 0.038 0.000 1.048 67 N CA 1.673 54.750 53.050 0.046 0.000 0.714 67 N CB -1.052 37.463 38.487 0.047 0.000 0.959 67 N HN 1.488 nan 8.380 nan 0.000 0.544 68 G N -1.412 107.409 108.800 0.036 0.000 2.320 68 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.242 68 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.242 68 G C 0.127 175.047 174.900 0.033 0.000 1.033 68 G CA 0.695 45.812 45.100 0.029 0.000 0.620 68 G HN 0.499 nan 8.290 nan 0.000 0.517 69 K N 1.405 121.832 120.400 0.044 0.000 2.339 69 K HA 0.413 4.732 4.320 -0.000 0.000 0.286 69 K C 0.048 176.680 176.600 0.054 0.000 1.050 69 K CA -0.211 56.105 56.287 0.048 0.000 0.956 69 K CB 1.124 33.660 32.500 0.060 0.000 0.990 69 K HN 0.361 nan 8.250 nan 0.000 0.475 70 E N 3.536 123.761 120.200 0.041 0.000 2.289 70 E HA 0.123 4.473 4.350 -0.000 0.000 0.278 70 E C -0.718 175.909 176.600 0.045 0.000 1.032 70 E CA -0.403 56.019 56.400 0.035 0.000 0.854 70 E CB 0.555 30.270 29.700 0.024 0.000 1.046 70 E HN 0.299 nan 8.360 nan 0.000 0.409 71 I N 6.093 126.688 120.570 0.041 0.000 2.362 71 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 71 I C 0.153 176.275 176.117 0.009 0.000 0.994 71 I CA -0.690 60.637 61.300 0.045 0.000 1.158 71 I CB 0.998 39.030 38.000 0.054 0.000 1.315 71 I HN 0.609 nan 8.210 nan 0.000 0.451 72 I N 6.269 126.851 120.570 0.020 0.000 2.618 72 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 72 I C 0.073 176.177 176.117 -0.022 0.000 1.146 72 I CA -0.035 61.266 61.300 0.002 0.000 1.425 72 I CB 0.708 38.716 38.000 0.014 0.000 1.383 72 I HN 0.183 nan 8.210 nan 0.000 0.562 73 V N 7.676 127.565 119.914 -0.041 0.000 2.357 73 V HA 0.311 4.431 4.120 -0.000 0.000 0.284 73 V C 0.185 176.249 176.094 -0.051 0.000 1.018 73 V CA -0.715 61.547 62.300 -0.062 0.000 0.841 73 V CB 1.188 32.973 31.823 -0.063 0.000 0.991 73 V HN 0.675 nan 8.190 nan 0.000 0.437 74 K N 2.817 123.184 120.400 -0.056 0.000 2.210 74 K HA 0.891 5.211 4.320 -0.000 0.000 0.236 74 K C -0.088 176.490 176.600 -0.037 0.000 1.016 74 K CA -0.599 55.645 56.287 -0.072 0.000 0.913 74 K CB 1.936 34.347 32.500 -0.147 0.000 1.141 74 K HN 0.672 nan 8.250 nan 0.000 0.462 75 A N 1.835 124.632 122.820 -0.038 0.000 3.415 75 A HA 0.159 4.478 4.320 -0.000 0.000 0.244 75 A C -1.125 176.455 177.584 -0.007 0.000 0.988 75 A CA -0.537 51.498 52.037 -0.004 0.000 0.991 75 A CB 0.318 19.319 19.000 0.002 0.000 1.240 75 A HN 0.463 nan 8.150 nan 0.000 0.541 76 E N 0.501 120.689 120.200 -0.019 0.000 2.134 76 E HA 0.306 4.656 4.350 -0.000 0.000 0.278 76 E C 0.484 177.103 176.600 0.032 0.000 0.959 76 E CA -0.513 55.873 56.400 -0.024 0.000 0.783 76 E CB 1.454 31.101 29.700 -0.089 0.000 1.095 76 E HN 0.493 nan 8.360 nan 0.000 0.399 77 R N 0.956 121.486 120.500 0.051 0.000 2.236 77 R HA -0.056 4.284 4.340 -0.000 0.000 0.208 77 R C 0.146 176.524 176.300 0.130 0.000 1.036 77 R CA 0.567 56.736 56.100 0.116 0.000 1.001 77 R CB 0.294 30.654 30.300 0.100 0.000 0.896 77 R HN 0.299 nan 8.270 nan 0.000 0.464 78 D N 0.286 120.698 120.400 0.020 0.000 2.392 78 D HA 0.111 4.751 4.640 -0.000 0.000 0.228 78 D C -1.688 174.511 176.300 -0.169 0.000 1.074 78 D CA -2.714 51.246 54.000 -0.066 0.000 0.838 78 D CB 1.594 42.363 40.800 -0.051 0.000 1.067 78 D HN -0.180 nan 8.370 nan 0.000 0.511 79 P HA -0.194 nan 4.420 nan 0.000 0.218 79 P C 0.966 178.111 177.300 -0.258 0.000 1.146 79 P CA 0.880 63.752 63.100 -0.379 0.000 0.813 79 P CB 0.453 31.598 31.700 -0.924 0.000 0.778 80 E N -0.219 119.843 120.200 -0.229 0.000 2.268 80 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 80 E C 0.712 177.236 176.600 -0.128 0.000 0.995 80 E CA 0.631 56.944 56.400 -0.145 0.000 0.836 80 E CB -0.391 29.239 29.700 -0.116 0.000 0.763 80 E HN 0.443 nan 8.360 nan 0.000 0.491 81 N N -0.485 118.124 118.700 -0.151 0.000 2.251 81 N HA 0.116 4.856 4.740 -0.000 0.000 0.217 81 N C 0.749 176.114 175.510 -0.241 0.000 1.124 81 N CA -0.183 52.775 53.050 -0.154 0.000 0.843 81 N CB 0.543 38.960 38.487 -0.117 0.000 1.024 81 N HN 0.042 nan 8.380 nan 0.000 0.501 82 L N 0.371 121.372 121.223 -0.371 0.000 2.492 82 L HA 0.225 4.564 4.340 -0.000 0.000 0.223 82 L C 0.907 177.357 176.870 -0.700 0.000 1.132 82 L CA -0.146 54.278 54.840 -0.693 0.000 0.850 82 L CB -0.213 41.123 42.059 -1.205 0.000 0.966 82 L HN 0.142 nan 8.230 nan 0.000 0.454 83 A N -0.487 122.091 122.820 -0.405 0.000 2.560 83 A HA -0.235 4.085 4.320 -0.000 0.000 0.299 83 A C 0.830 178.333 177.584 -0.135 0.000 1.484 83 A CA 0.929 52.841 52.037 -0.208 0.000 0.749 83 A CB -2.282 16.627 19.000 -0.152 0.000 1.072 83 A HN 0.655 nan 8.150 nan 0.000 0.426 84 W N -0.560 120.748 121.300 0.013 0.000 2.358 84 W HA 0.051 4.711 4.660 -0.000 0.000 0.303 84 W C 2.280 178.798 176.519 -0.001 0.000 1.208 84 W CA 1.001 58.351 57.345 0.008 0.000 1.274 84 W CB -0.442 29.028 29.460 0.016 0.000 1.138 84 W HN 0.698 nan 8.180 nan 0.000 0.515 85 G N 0.631 109.564 108.800 0.222 0.000 2.442 85 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 85 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 85 G C 1.240 176.187 174.900 0.077 0.000 1.141 85 G CA 1.172 46.345 45.100 0.121 0.000 0.763 85 G HN 0.327 nan 8.290 nan 0.000 0.554 86 E N 0.167 120.400 120.200 0.055 0.000 2.153 86 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 86 E C 2.232 178.855 176.600 0.038 0.000 0.988 86 E CA 0.963 57.380 56.400 0.029 0.000 0.811 86 E CB -0.160 29.541 29.700 0.001 0.000 0.746 86 E HN 0.773 nan 8.360 nan 0.000 0.466 87 I N -3.425 117.184 120.570 0.065 0.000 3.904 87 I HA 0.384 4.554 4.170 -0.000 0.000 0.333 87 I C 0.984 177.148 176.117 0.078 0.000 1.361 87 I CA 0.229 61.570 61.300 0.069 0.000 1.116 87 I CB 0.141 38.190 38.000 0.083 0.000 1.028 87 I HN 0.040 nan 8.210 nan 0.000 0.398 88 G N 1.826 110.671 108.800 0.075 0.000 2.160 88 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 88 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 88 G C 0.130 175.064 174.900 0.057 0.000 1.008 88 G CA 0.200 45.333 45.100 0.056 0.000 0.724 88 G HN 0.320 nan 8.290 nan 0.000 0.514 89 V N 1.063 121.039 119.914 0.102 0.000 2.439 89 V HA 0.201 4.321 4.120 -0.000 0.000 0.271 89 V C 1.130 177.215 176.094 -0.015 0.000 1.040 89 V CA 0.428 62.757 62.300 0.049 0.000 1.002 89 V CB 1.273 33.169 31.823 0.122 0.000 1.000 89 V HN 0.326 nan 8.190 nan 0.000 0.477 90 D N 3.803 124.167 120.400 -0.060 0.000 2.259 90 D HA 0.205 4.845 4.640 -0.000 0.000 0.216 90 D C 0.535 176.761 176.300 -0.123 0.000 0.961 90 D CA 1.040 54.998 54.000 -0.070 0.000 0.878 90 D CB 0.699 41.468 40.800 -0.051 0.000 1.009 90 D HN 0.414 nan 8.370 nan 0.000 0.490 91 I N 1.266 121.736 120.570 -0.167 0.000 2.474 91 I HA 0.262 4.432 4.170 -0.000 0.000 0.294 91 I C -0.621 175.289 176.117 -0.345 0.000 1.005 91 I CA -0.786 60.391 61.300 -0.206 0.000 1.113 91 I CB 2.845 40.755 38.000 -0.151 0.000 1.289 91 I HN -0.382 nan 8.210 nan 0.000 0.436 92 V N 6.508 126.173 119.914 -0.415 0.000 2.540 92 V HA 0.338 4.458 4.120 -0.000 0.000 0.302 92 V C -0.140 175.718 176.094 -0.394 0.000 1.035 92 V CA -0.731 61.197 62.300 -0.620 0.000 0.873 92 V CB 2.347 33.579 31.823 -0.986 0.000 0.992 92 V HN 0.388 nan 8.190 nan 0.000 0.428 93 V N 3.829 123.561 119.914 -0.304 0.000 2.364 93 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 93 V C 0.099 176.139 176.094 -0.091 0.000 1.036 93 V CA -0.458 61.759 62.300 -0.137 0.000 0.880 93 V CB 1.459 33.250 31.823 -0.054 0.000 0.991 93 V HN 0.917 nan 8.190 nan 0.000 0.460 94 E N 4.229 124.413 120.200 -0.027 0.000 2.044 94 E HA 0.315 4.664 4.350 -0.000 0.000 0.282 94 E C 0.393 177.090 176.600 0.162 0.000 1.031 94 E CA -0.174 56.290 56.400 0.106 0.000 0.824 94 E CB 0.812 30.626 29.700 0.191 0.000 1.076 94 E HN 0.658 nan 8.360 nan 0.000 0.395 95 S N 1.375 117.186 115.700 0.184 0.000 2.902 95 S HA 0.054 4.524 4.470 -0.000 0.000 0.250 95 S C 0.904 175.600 174.600 0.160 0.000 1.046 95 S CA 0.031 58.332 58.200 0.169 0.000 1.069 95 S CB -0.206 63.096 63.200 0.170 0.000 0.967 95 S HN 0.432 nan 8.310 nan 0.000 0.530 96 T N -2.407 112.250 114.554 0.171 0.000 3.054 96 T HA 0.421 4.771 4.350 -0.000 0.000 0.259 96 T C 1.813 176.523 174.700 0.015 0.000 1.092 96 T CA 0.951 63.117 62.100 0.110 0.000 1.121 96 T CB -0.496 68.441 68.868 0.114 0.000 0.912 96 T HN 1.410 nan 8.240 nan 0.000 0.489 97 G N 1.843 110.650 108.800 0.011 0.000 2.176 97 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 97 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 97 G C 1.042 175.873 174.900 -0.116 0.000 0.979 97 G CA 0.290 45.375 45.100 -0.025 0.000 0.641 97 G HN 0.573 nan 8.290 nan 0.000 0.530 98 R N -1.023 119.308 120.500 -0.282 0.000 2.307 98 R HA 0.319 4.658 4.340 -0.000 0.000 0.200 98 R C 0.225 176.153 176.300 -0.619 0.000 0.893 98 R CA 0.332 56.111 56.100 -0.534 0.000 1.042 98 R CB 0.293 30.097 30.300 -0.826 0.000 1.059 98 R HN 0.351 nan 8.270 nan 0.000 0.530 99 F N 1.302 121.302 119.950 0.084 0.000 2.664 99 F HA 0.204 4.731 4.527 -0.000 0.000 0.322 99 F C 1.190 177.044 175.800 0.091 0.000 1.324 99 F CA -0.617 57.434 58.000 0.085 0.000 1.154 99 F CB 0.608 39.674 39.000 0.110 0.000 1.236 99 F HN -0.117 nan 8.300 nan 0.000 0.532 100 T N -3.621 111.023 114.554 0.150 0.000 3.100 100 T HA 0.065 4.415 4.350 -0.000 0.000 0.253 100 T C 0.793 175.560 174.700 0.111 0.000 1.118 100 T CA 0.031 62.203 62.100 0.119 0.000 1.058 100 T CB 0.184 69.091 68.868 0.066 0.000 0.953 100 T HN 0.154 nan 8.240 nan 0.000 0.515 101 K N 1.479 121.952 120.400 0.122 0.000 2.205 101 K HA 0.344 4.664 4.320 -0.000 0.000 0.279 101 K C 1.465 178.132 176.600 0.111 0.000 1.027 101 K CA -0.773 55.574 56.287 0.099 0.000 0.932 101 K CB 0.865 33.419 32.500 0.090 0.000 1.032 101 K HN 0.032 nan 8.250 nan 0.000 0.466 102 R N 2.233 122.787 120.500 0.090 0.000 2.119 102 R HA -0.248 4.092 4.340 -0.000 0.000 0.246 102 R C 0.835 177.189 176.300 0.090 0.000 1.146 102 R CA 2.166 58.322 56.100 0.093 0.000 0.962 102 R CB 0.104 30.451 30.300 0.078 0.000 0.863 102 R HN 0.636 nan 8.270 nan 0.000 0.442 103 E N 0.645 120.891 120.200 0.077 0.000 2.070 103 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 103 E C 1.674 178.306 176.600 0.054 0.000 1.004 103 E CA 1.813 58.250 56.400 0.061 0.000 0.805 103 E CB -0.223 29.510 29.700 0.055 0.000 0.744 103 E HN 0.458 nan 8.360 nan 0.000 0.451 104 D N -0.145 120.307 120.400 0.086 0.000 2.091 104 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 104 D C 1.909 178.200 176.300 -0.015 0.000 0.980 104 D CA 1.415 55.458 54.000 0.071 0.000 0.831 104 D CB -0.374 40.601 40.800 0.291 0.000 0.987 104 D HN 0.193 nan 8.370 nan 0.000 0.460 105 A N 1.437 124.329 122.820 0.119 0.000 1.940 105 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 105 A C 2.302 179.970 177.584 0.141 0.000 1.176 105 A CA 2.158 54.307 52.037 0.186 0.000 0.631 105 A CB -0.667 18.472 19.000 0.231 0.000 0.814 105 A HN 0.241 nan 8.150 nan 0.000 0.446 106 A N -0.294 122.579 122.820 0.087 0.000 2.070 106 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 106 A C 1.967 179.570 177.584 0.032 0.000 1.159 106 A CA 1.660 53.746 52.037 0.082 0.000 0.656 106 A CB -0.434 18.611 19.000 0.075 0.000 0.800 106 A HN 0.580 nan 8.150 nan 0.000 0.453 107 K N -0.888 119.467 120.400 -0.075 0.000 2.360 107 K HA -0.149 4.171 4.320 -0.000 0.000 0.201 107 K C 1.604 178.152 176.600 -0.085 0.000 1.046 107 K CA 1.159 57.365 56.287 -0.135 0.000 0.945 107 K CB -0.248 32.085 32.500 -0.279 0.000 0.750 107 K HN 0.626 nan 8.250 nan 0.000 0.464 108 H N 0.561 119.671 119.070 0.067 0.000 2.395 108 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 108 H C 2.090 177.516 175.328 0.162 0.000 1.070 108 H CA 0.992 57.153 56.048 0.188 0.000 1.356 108 H CB -0.018 29.807 29.762 0.106 0.000 1.401 108 H HN 0.142 nan 8.280 nan 0.000 0.524 109 L N 0.470 121.812 121.223 0.199 0.000 2.141 109 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 109 L C 2.334 179.258 176.870 0.090 0.000 1.094 109 L CA 0.989 55.893 54.840 0.107 0.000 0.763 109 L CB -0.278 41.819 42.059 0.064 0.000 0.908 109 L HN 0.244 nan 8.230 nan 0.000 0.437 110 E N 0.510 120.757 120.200 0.079 0.000 2.106 110 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 110 E C 2.153 178.788 176.600 0.058 0.000 0.984 110 E CA 1.019 57.447 56.400 0.046 0.000 0.806 110 E CB -0.067 29.640 29.700 0.013 0.000 0.750 110 E HN 0.460 nan 8.360 nan 0.000 0.458 111 A N 0.088 122.970 122.820 0.104 0.000 2.239 111 A HA 0.109 4.428 4.320 -0.000 0.000 0.209 111 A C 1.666 179.346 177.584 0.160 0.000 1.171 111 A CA 1.164 53.260 52.037 0.099 0.000 0.768 111 A CB -0.293 18.768 19.000 0.101 0.000 0.790 111 A HN 0.390 nan 8.150 nan 0.000 0.478 112 G N -2.700 106.198 108.800 0.163 0.000 2.211 112 G HA2 0.166 4.126 3.960 -0.000 0.000 0.201 112 G HA3 0.166 4.126 3.960 -0.000 0.000 0.201 112 G C 0.452 175.433 174.900 0.135 0.000 0.997 112 G CA 0.130 45.312 45.100 0.136 0.000 0.652 112 G HN 1.471 nan 8.290 nan 0.000 0.500 113 A N 0.108 123.028 122.820 0.167 0.000 2.313 113 A HA 0.734 5.054 4.320 -0.000 0.000 0.261 113 A C 1.227 178.798 177.584 -0.023 0.000 1.090 113 A CA 0.870 52.927 52.037 0.034 0.000 0.807 113 A CB 0.431 19.370 19.000 -0.101 0.000 1.055 113 A HN 0.266 nan 8.150 nan 0.000 0.492 114 K N -0.242 120.118 120.400 -0.068 0.000 2.308 114 K HA 0.113 4.433 4.320 -0.000 0.000 0.197 114 K C -0.242 176.285 176.600 -0.121 0.000 1.049 114 K CA 0.711 56.931 56.287 -0.112 0.000 0.991 114 K CB 0.155 32.604 32.500 -0.084 0.000 0.836 114 K HN 0.466 nan 8.250 nan 0.000 0.500 115 K N 0.957 121.318 120.400 -0.066 0.000 2.527 115 K HA 0.402 4.721 4.320 -0.000 0.000 0.260 115 K C -1.103 175.466 176.600 -0.052 0.000 0.937 115 K CA -0.681 55.605 56.287 -0.002 0.000 0.826 115 K CB 2.770 35.286 32.500 0.026 0.000 1.359 115 K HN -0.258 nan 8.250 nan 0.000 0.434 116 V N 2.709 122.621 119.914 -0.003 0.000 2.656 116 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 116 V C -0.305 175.779 176.094 -0.017 0.000 1.051 116 V CA -0.866 61.403 62.300 -0.051 0.000 0.893 116 V CB 2.000 33.849 31.823 0.043 0.000 0.999 116 V HN 0.607 nan 8.190 nan 0.000 0.426 117 I N 5.177 125.714 120.570 -0.056 0.000 2.382 117 I HA 0.450 4.620 4.170 -0.000 0.000 0.285 117 I C -0.474 175.654 176.117 0.017 0.000 1.007 117 I CA -0.299 60.986 61.300 -0.025 0.000 1.142 117 I CB 1.560 39.521 38.000 -0.064 0.000 1.289 117 I HN 0.450 nan 8.210 nan 0.000 0.453 118 I N 5.471 126.078 120.570 0.062 0.000 2.352 118 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 118 I C 1.037 177.236 176.117 0.136 0.000 1.036 118 I CA -0.064 61.300 61.300 0.107 0.000 1.336 118 I CB 1.216 39.286 38.000 0.117 0.000 1.407 118 I HN 0.616 nan 8.210 nan 0.000 0.497 119 S N 5.228 121.036 115.700 0.179 0.000 3.122 119 S HA 0.636 5.106 4.470 -0.000 0.000 0.249 119 S C 0.094 174.846 174.600 0.252 0.000 1.334 119 S CA -0.320 58.075 58.200 0.324 0.000 1.251 119 S CB -0.337 63.066 63.200 0.338 0.000 1.034 119 S HN 0.789 nan 8.310 nan 0.000 0.478 120 A N 0.611 123.544 122.820 0.188 0.000 2.549 120 A HA 0.706 5.026 4.320 -0.000 0.000 0.291 120 A C -3.286 174.347 177.584 0.082 0.000 1.034 120 A CA -1.373 50.715 52.037 0.086 0.000 0.655 120 A CB -0.085 18.942 19.000 0.045 0.000 1.299 120 A HN 0.318 nan 8.150 nan 0.000 0.427 121 P HA 0.413 nan 4.420 nan 0.000 0.273 121 P C -0.942 176.385 177.300 0.044 0.000 1.258 121 P CA 0.208 63.332 63.100 0.040 0.000 0.802 121 P CB 0.271 31.982 31.700 0.019 0.000 1.040 122 K N 0.930 121.358 120.400 0.047 0.000 2.541 122 K HA 0.376 4.695 4.320 -0.000 0.000 0.250 122 K C -0.252 176.374 176.600 0.044 0.000 0.950 122 K CA -0.537 55.773 56.287 0.039 0.000 0.805 122 K CB 0.847 33.370 32.500 0.038 0.000 1.166 122 K HN 0.319 nan 8.250 nan 0.000 0.430 123 N N 1.347 120.068 118.700 0.036 0.000 2.948 123 N HA -0.153 4.587 4.740 -0.000 0.000 0.239 123 N C -0.338 175.197 175.510 0.043 0.000 0.954 123 N CA 1.075 54.148 53.050 0.037 0.000 0.941 123 N CB -0.166 38.346 38.487 0.042 0.000 1.101 123 N HN 0.915 nan 8.380 nan 0.000 0.579 124 E N 1.390 121.615 120.200 0.042 0.000 2.459 124 E HA -0.076 4.273 4.350 -0.000 0.000 0.264 124 E C 0.386 177.005 176.600 0.031 0.000 1.055 124 E CA 0.456 56.883 56.400 0.045 0.000 0.957 124 E CB 0.456 30.178 29.700 0.036 0.000 0.952 124 E HN 0.051 nan 8.360 nan 0.000 0.448 125 D N 1.240 121.667 120.400 0.044 0.000 2.178 125 D HA 0.107 4.747 4.640 -0.000 0.000 0.202 125 D C 0.720 176.962 176.300 -0.097 0.000 0.974 125 D CA 1.015 55.047 54.000 0.053 0.000 0.841 125 D CB 0.200 41.092 40.800 0.153 0.000 0.953 125 D HN 0.464 nan 8.370 nan 0.000 0.478 126 I N -1.313 119.162 120.570 -0.159 0.000 2.842 126 I HA 0.054 4.223 4.170 -0.000 0.000 0.296 126 I C -1.560 174.491 176.117 -0.111 0.000 1.538 126 I CA -0.261 60.894 61.300 -0.242 0.000 0.994 126 I CB 2.305 39.923 38.000 -0.637 0.000 1.372 126 I HN -0.363 nan 8.210 nan 0.000 0.478 127 T N 6.645 121.150 114.554 -0.081 0.000 2.786 127 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 127 T C -0.593 174.078 174.700 -0.049 0.000 0.992 127 T CA -0.222 61.852 62.100 -0.043 0.000 0.954 127 T CB 0.859 69.713 68.868 -0.023 0.000 0.934 127 T HN 0.247 nan 8.240 nan 0.000 0.440 128 I N 2.899 123.441 120.570 -0.047 0.000 2.474 128 I HA 0.532 4.702 4.170 -0.000 0.000 0.294 128 I C -0.679 175.397 176.117 -0.068 0.000 1.005 128 I CA -1.088 60.175 61.300 -0.061 0.000 1.113 128 I CB 2.206 40.159 38.000 -0.078 0.000 1.289 128 I HN 0.238 nan 8.210 nan 0.000 0.436 129 V N 6.569 126.438 119.914 -0.074 0.000 2.376 129 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 129 V C 0.280 176.313 176.094 -0.101 0.000 1.015 129 V CA -0.760 61.496 62.300 -0.074 0.000 0.834 129 V CB 1.477 33.265 31.823 -0.058 0.000 1.001 129 V HN 0.612 nan 8.190 nan 0.000 0.428 130 M N 3.405 122.930 119.600 -0.124 0.000 2.261 130 M HA 0.171 4.650 4.480 -0.000 0.000 0.350 130 M C 1.495 177.731 176.300 -0.107 0.000 1.343 130 M CA 1.568 56.777 55.300 -0.152 0.000 1.003 130 M CB -0.512 31.999 32.600 -0.148 0.000 1.848 130 M HN 1.046 nan 8.290 nan 0.000 0.456 131 G N 2.596 111.325 108.800 -0.118 0.000 2.241 131 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 131 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 131 G C 0.566 175.431 174.900 -0.058 0.000 0.998 131 G CA 0.294 45.351 45.100 -0.071 0.000 0.621 131 G HN 0.537 nan 8.290 nan 0.000 0.519 132 V N 0.880 120.753 119.914 -0.069 0.000 2.743 132 V HA 0.217 4.337 4.120 -0.000 0.000 0.237 132 V C 1.507 177.571 176.094 -0.051 0.000 1.113 132 V CA 1.861 64.129 62.300 -0.054 0.000 1.141 132 V CB 0.221 32.010 31.823 -0.057 0.000 0.873 132 V HN 0.713 nan 8.190 nan 0.000 0.486 133 N N 0.222 118.884 118.700 -0.064 0.000 2.301 133 N HA -0.028 4.712 4.740 -0.000 0.000 0.247 133 N C 1.378 176.862 175.510 -0.044 0.000 1.347 133 N CA 0.068 53.094 53.050 -0.041 0.000 0.844 133 N CB -0.186 38.285 38.487 -0.026 0.000 1.332 133 N HN 0.497 nan 8.380 nan 0.000 0.494 134 Q N 1.335 121.057 119.800 -0.132 0.000 2.297 134 Q HA -0.204 4.136 4.340 -0.000 0.000 0.208 134 Q C 0.385 176.395 176.000 0.017 0.000 0.981 134 Q CA 1.739 57.409 55.803 -0.222 0.000 0.876 134 Q CB -0.573 27.736 28.738 -0.714 0.000 0.921 134 Q HN 0.568 nan 8.270 nan 0.000 0.446 135 D N 0.246 120.677 120.400 0.051 0.000 2.378 135 D HA -0.120 4.520 4.640 -0.000 0.000 0.222 135 D C 0.924 177.324 176.300 0.167 0.000 0.980 135 D CA 0.472 54.569 54.000 0.161 0.000 0.907 135 D CB -0.007 40.848 40.800 0.092 0.000 0.899 135 D HN 0.130 nan 8.370 nan 0.000 0.527 136 K N -0.138 120.357 120.400 0.159 0.000 2.374 136 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 136 K C 0.462 177.225 176.600 0.272 0.000 1.023 136 K CA -0.465 55.917 56.287 0.159 0.000 1.103 136 K CB -0.097 32.464 32.500 0.101 0.000 0.848 136 K HN 0.276 nan 8.250 nan 0.000 0.528 137 Y N 1.923 122.353 120.300 0.217 0.000 2.219 137 Y HA 0.102 4.652 4.550 -0.000 0.000 0.375 137 Y C -1.375 174.686 175.900 0.270 0.000 1.333 137 Y CA -0.769 57.528 58.100 0.328 0.000 1.799 137 Y CB 0.281 38.943 38.460 0.335 0.000 1.611 137 Y HN -0.154 nan 8.280 nan 0.000 0.635 138 P HA 0.191 nan 4.420 nan 0.000 0.330 138 P C 0.669 177.873 177.300 -0.161 0.000 1.107 138 P CA 0.397 63.269 63.100 -0.380 0.000 1.224 138 P CB 1.092 32.690 31.700 -0.169 0.000 1.303 139 K N 0.152 120.415 120.400 -0.229 0.000 2.067 139 K HA 0.221 4.541 4.320 -0.000 0.000 0.203 139 K C 1.827 178.244 176.600 -0.306 0.000 1.048 139 K CA 1.409 57.601 56.287 -0.158 0.000 0.954 139 K CB -0.733 31.679 32.500 -0.147 0.000 0.737 139 K HN -0.014 nan 8.250 nan 0.000 0.444 140 A N 0.991 123.550 122.820 -0.435 0.000 2.072 140 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 140 A C 0.153 177.485 177.584 -0.421 0.000 1.156 140 A CA 0.398 52.151 52.037 -0.474 0.000 0.701 140 A CB -0.332 18.374 19.000 -0.489 0.000 0.816 140 A HN 0.340 nan 8.150 nan 0.000 0.458 141 H N -1.093 117.826 119.070 -0.252 0.000 2.595 141 H HA 0.443 4.999 4.556 -0.000 0.000 0.313 141 H C 0.115 175.514 175.328 0.118 0.000 1.023 141 H CA -0.780 55.237 56.048 -0.051 0.000 1.218 141 H CB 0.868 30.702 29.762 0.119 0.000 1.403 141 H HN 0.303 nan 8.280 nan 0.000 0.477 142 H N 1.693 120.902 119.070 0.232 0.000 2.695 142 H HA 0.162 4.718 4.556 -0.000 0.000 0.267 142 H C 0.126 175.537 175.328 0.137 0.000 0.973 142 H CA 0.243 56.391 56.048 0.166 0.000 1.223 142 H CB 0.976 30.802 29.762 0.108 0.000 1.442 142 H HN 0.263 nan 8.280 nan 0.000 0.478 143 V N 2.995 123.056 119.914 0.245 0.000 2.313 143 V HA 0.278 4.398 4.120 -0.000 0.000 0.278 143 V C -0.204 175.962 176.094 0.120 0.000 1.017 143 V CA -0.384 62.013 62.300 0.162 0.000 0.823 143 V CB 1.046 32.957 31.823 0.146 0.000 1.010 143 V HN 0.054 nan 8.190 nan 0.000 0.443 144 I N 3.384 124.010 120.570 0.093 0.000 2.493 144 I HA 0.505 4.675 4.170 -0.000 0.000 0.298 144 I C 0.335 176.471 176.117 0.033 0.000 0.998 144 I CA -0.036 61.291 61.300 0.046 0.000 1.137 144 I CB 2.145 40.158 38.000 0.022 0.000 1.310 144 I HN 0.545 nan 8.210 nan 0.000 0.445 145 S N 3.739 119.452 115.700 0.021 0.000 2.475 145 S HA 0.289 4.759 4.470 -0.000 0.000 0.298 145 S C 0.394 175.010 174.600 0.027 0.000 1.119 145 S CA -0.626 57.598 58.200 0.040 0.000 1.085 145 S CB 0.754 63.980 63.200 0.043 0.000 1.028 145 S HN 0.752 nan 8.310 nan 0.000 0.489 146 N N 2.817 121.552 118.700 0.057 0.000 2.322 146 N HA 0.254 4.994 4.740 -0.000 0.000 0.194 146 N C 0.489 176.077 175.510 0.131 0.000 1.126 146 N CA 0.495 53.560 53.050 0.026 0.000 0.845 146 N CB -0.100 38.338 38.487 -0.083 0.000 0.976 146 N HN 0.920 nan 8.380 nan 0.000 0.475 147 A N 0.319 123.221 122.820 0.137 0.000 6.643 147 A HA -0.212 4.107 4.320 -0.000 0.000 0.230 147 A C 0.264 177.971 177.584 0.205 0.000 2.273 147 A CA 0.457 52.570 52.037 0.127 0.000 0.690 147 A CB -1.765 17.279 19.000 0.073 0.000 0.908 147 A HN 0.546 nan 8.150 nan 0.000 0.366 148 S N -1.139 114.619 115.700 0.097 0.000 2.669 148 S HA 0.455 4.925 4.470 -0.000 0.000 0.270 148 S C 1.572 176.202 174.600 0.051 0.000 1.225 148 S CA 0.094 58.297 58.200 0.004 0.000 0.991 148 S CB 0.749 63.937 63.200 -0.020 0.000 0.987 148 S HN 2.329 nan 8.310 nan 0.000 0.552 149 C N -0.139 119.114 119.300 -0.078 0.000 2.425 149 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 149 C C 2.519 177.537 174.990 0.045 0.000 1.280 149 C CA 0.961 60.054 59.018 0.126 0.000 1.744 149 C CB -2.333 25.518 27.740 0.185 0.000 1.989 149 C HN 0.909 nan 8.230 nan 0.000 0.491 150 T N 1.409 115.988 114.554 0.042 0.000 2.777 150 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 150 T C 1.876 176.463 174.700 -0.188 0.000 1.040 150 T CA 2.300 64.321 62.100 -0.132 0.000 1.141 150 T CB -0.621 68.289 68.868 0.069 0.000 0.868 150 T HN 0.688 nan 8.240 nan 0.000 0.444 151 T N 2.083 116.586 114.554 -0.085 0.000 2.821 151 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 151 T C 1.942 176.582 174.700 -0.100 0.000 1.046 151 T CA 1.131 63.177 62.100 -0.089 0.000 1.139 151 T CB -0.445 68.398 68.868 -0.040 0.000 0.871 151 T HN 0.395 nan 8.240 nan 0.000 0.454 152 N N 0.107 118.777 118.700 -0.050 0.000 2.289 152 N HA -0.076 4.663 4.740 -0.000 0.000 0.184 152 N C 2.001 177.459 175.510 -0.087 0.000 1.016 152 N CA 0.941 53.973 53.050 -0.029 0.000 0.872 152 N CB -0.280 38.254 38.487 0.079 0.000 0.973 152 N HN 0.416 nan 8.380 nan 0.000 0.433 153 C N -0.514 118.654 119.300 -0.220 0.000 2.500 153 C HA 0.187 4.647 4.460 -0.000 0.000 0.279 153 C C 2.397 177.331 174.990 -0.092 0.000 1.288 153 C CA 0.023 58.907 59.018 -0.223 0.000 1.710 153 C CB -1.074 26.247 27.740 -0.699 0.000 2.052 153 C HN 0.456 nan 8.230 nan 0.000 0.488 154 L N 2.406 123.489 121.223 -0.233 0.000 2.005 154 L HA 0.186 4.525 4.340 -0.000 0.000 0.207 154 L C 2.684 179.215 176.870 -0.565 0.000 1.072 154 L CA 2.654 57.214 54.840 -0.468 0.000 0.744 154 L CB -1.257 40.599 42.059 -0.338 0.000 0.895 154 L HN 0.353 nan 8.230 nan 0.000 0.433 155 A N 0.165 122.805 122.820 -0.299 0.000 1.892 155 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 155 A C 0.158 177.637 177.584 -0.176 0.000 1.188 155 A CA 2.191 54.094 52.037 -0.225 0.000 0.631 155 A CB -2.163 16.754 19.000 -0.137 0.000 0.822 155 A HN 0.468 nan 8.150 nan 0.000 0.447 156 P HA -0.165 nan 4.420 nan 0.000 0.215 156 P C 1.431 178.773 177.300 0.069 0.000 1.153 156 P CA 1.576 64.676 63.100 0.001 0.000 0.853 156 P CB -0.210 31.525 31.700 0.058 0.000 0.788 157 F N -1.583 118.371 119.950 0.007 0.000 2.569 157 F HA 0.401 4.928 4.527 -0.000 0.000 0.295 157 F C 1.964 177.789 175.800 0.042 0.000 1.115 157 F CA 0.447 58.466 58.000 0.032 0.000 1.450 157 F CB -1.390 37.634 39.000 0.040 0.000 1.107 157 F HN -0.197 nan 8.300 nan 0.000 0.563 158 A N 1.514 124.091 122.820 -0.405 0.000 1.969 158 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 158 A C 2.410 179.972 177.584 -0.036 0.000 1.169 158 A CA 1.602 53.487 52.037 -0.252 0.000 0.635 158 A CB -0.771 18.006 19.000 -0.371 0.000 0.810 158 A HN 0.499 nan 8.150 nan 0.000 0.445 159 K N -0.021 120.356 120.400 -0.038 0.000 2.026 159 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 159 K C 1.798 178.434 176.600 0.060 0.000 1.048 159 K CA 1.786 58.084 56.287 0.018 0.000 0.929 159 K CB -0.312 32.184 32.500 -0.007 0.000 0.713 159 K HN 0.220 nan 8.250 nan 0.000 0.439 160 V N 2.145 122.102 119.914 0.071 0.000 2.261 160 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 160 V C 2.479 178.603 176.094 0.049 0.000 1.047 160 V CA 1.663 63.997 62.300 0.058 0.000 1.015 160 V CB -0.419 31.474 31.823 0.115 0.000 0.642 160 V HN 0.342 nan 8.190 nan 0.000 0.446 161 L N -0.645 120.684 121.223 0.177 0.000 2.043 161 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 161 L C 2.588 179.558 176.870 0.167 0.000 1.075 161 L CA 2.229 57.233 54.840 0.273 0.000 0.752 161 L CB -0.832 41.424 42.059 0.328 0.000 0.891 161 L HN 0.468 nan 8.230 nan 0.000 0.432 162 H N 0.448 119.538 119.070 0.034 0.000 2.276 162 H HA -0.153 4.403 4.556 -0.000 0.000 0.301 162 H C 2.175 177.469 175.328 -0.057 0.000 1.073 162 H CA 1.913 57.962 56.048 0.001 0.000 1.311 162 H CB 0.054 29.808 29.762 -0.014 0.000 1.379 162 H HN 0.250 nan 8.280 nan 0.000 0.494 163 E N -0.556 119.583 120.200 -0.102 0.000 2.160 163 E HA -0.243 4.106 4.350 -0.000 0.000 0.195 163 E C 2.124 178.549 176.600 -0.292 0.000 0.991 163 E CA 1.219 57.511 56.400 -0.180 0.000 0.810 163 E CB 0.041 29.684 29.700 -0.094 0.000 0.742 163 E HN 0.439 nan 8.360 nan 0.000 0.466 164 Q N -0.907 118.629 119.800 -0.440 0.000 2.165 164 Q HA -0.013 4.327 4.340 -0.000 0.000 0.197 164 Q C 0.849 176.275 176.000 -0.956 0.000 0.952 164 Q CA 1.163 56.469 55.803 -0.828 0.000 0.848 164 Q CB 0.358 28.299 28.738 -1.328 0.000 0.931 164 Q HN 0.240 nan 8.270 nan 0.000 0.470 165 F N -2.109 117.810 119.950 -0.051 0.000 2.831 165 F HA 0.496 5.023 4.527 -0.000 0.000 0.334 165 F C 0.622 176.377 175.800 -0.075 0.000 1.071 165 F CA 0.109 58.083 58.000 -0.044 0.000 1.172 165 F CB 0.596 39.592 39.000 -0.006 0.000 1.054 165 F HN -0.034 nan 8.300 nan 0.000 0.572 166 G N 2.271 111.041 108.800 -0.050 0.000 3.153 166 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 166 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 166 G C -0.864 174.099 174.900 0.106 0.000 0.995 166 G CA -0.877 44.138 45.100 -0.142 0.000 0.783 166 G HN 0.200 nan 8.290 nan 0.000 0.551 167 I N 2.806 123.556 120.570 0.301 0.000 2.336 167 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 167 I C 1.521 177.750 176.117 0.188 0.000 0.991 167 I CA -0.961 60.495 61.300 0.261 0.000 1.227 167 I CB 1.603 39.760 38.000 0.260 0.000 1.366 167 I HN 0.345 nan 8.210 nan 0.000 0.466 168 V N 6.145 126.126 119.914 0.111 0.000 2.374 168 V HA 0.094 4.214 4.120 -0.000 0.000 0.241 168 V C 0.605 176.728 176.094 0.049 0.000 1.034 168 V CA 1.085 63.430 62.300 0.075 0.000 1.037 168 V CB -0.377 31.479 31.823 0.053 0.000 0.682 168 V HN 0.854 nan 8.190 nan 0.000 0.463 169 R N -1.077 119.447 120.500 0.041 0.000 2.690 169 R HA 0.650 4.990 4.340 -0.000 0.000 0.269 169 R C -0.733 175.580 176.300 0.022 0.000 1.037 169 R CA -0.379 55.733 56.100 0.021 0.000 0.877 169 R CB 1.559 31.868 30.300 0.014 0.000 1.255 169 R HN 0.197 nan 8.270 nan 0.000 0.467 170 G N 1.338 110.144 108.800 0.010 0.000 2.698 170 G HA2 0.611 4.571 3.960 -0.000 0.000 0.293 170 G HA3 0.611 4.571 3.960 -0.000 0.000 0.293 170 G C -1.302 173.599 174.900 0.002 0.000 1.437 170 G CA -0.868 44.239 45.100 0.013 0.000 0.852 170 G HN 0.273 nan 8.290 nan 0.000 0.499 171 M N 0.850 120.454 119.600 0.007 0.000 2.518 171 M HA 0.577 5.057 4.480 -0.000 0.000 0.300 171 M C -0.392 175.913 176.300 0.008 0.000 1.175 171 M CA -0.673 54.628 55.300 0.002 0.000 0.890 171 M CB 2.233 34.834 32.600 0.003 0.000 1.710 171 M HN 0.831 nan 8.290 nan 0.000 0.453 172 M N 0.445 120.048 119.600 0.005 0.000 2.658 172 M HA 0.867 5.347 4.480 -0.000 0.000 0.295 172 M C -1.098 175.211 176.300 0.015 0.000 1.248 172 M CA -0.323 54.986 55.300 0.015 0.000 0.843 172 M CB 2.520 35.128 32.600 0.014 0.000 1.749 172 M HN 0.446 nan 8.290 nan 0.000 0.464 173 T N 0.445 115.013 114.554 0.023 0.000 3.032 173 T HA 0.499 4.849 4.350 -0.000 0.000 0.312 173 T C -1.371 173.356 174.700 0.045 0.000 1.078 173 T CA -0.608 61.507 62.100 0.025 0.000 1.028 173 T CB 1.817 70.691 68.868 0.011 0.000 1.091 173 T HN 0.838 nan 8.240 nan 0.000 0.457 174 T N 2.470 117.069 114.554 0.075 0.000 2.779 174 T HA 0.573 4.923 4.350 -0.000 0.000 0.280 174 T C -0.542 174.221 174.700 0.106 0.000 0.987 174 T CA -0.452 61.729 62.100 0.135 0.000 0.966 174 T CB 0.438 69.464 68.868 0.264 0.000 0.933 174 T HN 0.342 nan 8.240 nan 0.000 0.442 175 V N 7.458 127.405 119.914 0.056 0.000 2.348 175 V HA 0.379 4.498 4.120 -0.000 0.000 0.270 175 V C 0.143 176.261 176.094 0.039 0.000 1.037 175 V CA -0.725 61.595 62.300 0.034 0.000 0.872 175 V CB 0.519 32.331 31.823 -0.017 0.000 1.002 175 V HN 0.819 nan 8.190 nan 0.000 0.464 176 H N 2.687 121.735 119.070 -0.038 0.000 2.622 176 H HA 0.483 5.039 4.556 -0.000 0.000 0.363 176 H C -0.149 175.134 175.328 -0.075 0.000 1.151 176 H CA -0.422 55.582 56.048 -0.072 0.000 1.184 176 H CB 2.316 32.065 29.762 -0.021 0.000 1.643 176 H HN 0.584 nan 8.280 nan 0.000 0.531 177 S N 2.661 118.279 115.700 -0.138 0.000 2.579 177 S HA 0.065 4.535 4.470 -0.000 0.000 0.275 177 S C -0.471 174.168 174.600 0.065 0.000 1.345 177 S CA -0.439 57.668 58.200 -0.155 0.000 1.031 177 S CB 0.013 63.020 63.200 -0.322 0.000 0.892 177 S HN 0.446 nan 8.310 nan 0.000 0.529 178 Y N 0.372 120.727 120.300 0.091 0.000 2.357 178 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 178 Y C 0.739 176.688 175.900 0.081 0.000 1.260 178 Y CA -1.007 57.139 58.100 0.077 0.000 1.425 178 Y CB -0.449 38.031 38.460 0.032 0.000 1.326 178 Y HN 0.597 nan 8.280 nan 0.000 0.580 179 T N -1.961 112.780 114.554 0.312 0.000 2.888 179 T HA 0.305 4.655 4.350 -0.000 0.000 0.288 179 T C 0.384 175.193 174.700 0.182 0.000 1.063 179 T CA -1.027 61.200 62.100 0.213 0.000 1.010 179 T CB 1.199 70.145 68.868 0.130 0.000 1.214 179 T HN 0.605 nan 8.240 nan 0.000 0.533 180 N N 0.350 119.129 118.700 0.131 0.000 2.585 180 N HA -0.065 4.674 4.740 -0.000 0.000 0.188 180 N C 0.958 176.518 175.510 0.083 0.000 1.102 180 N CA 0.709 53.816 53.050 0.096 0.000 0.920 180 N CB -0.390 38.143 38.487 0.078 0.000 0.963 180 N HN 0.777 nan 8.380 nan 0.000 0.447 181 D N -0.344 120.113 120.400 0.094 0.000 2.349 181 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 181 D C 0.382 176.790 176.300 0.181 0.000 1.029 181 D CA 0.416 54.490 54.000 0.124 0.000 0.879 181 D CB 0.473 41.337 40.800 0.108 0.000 0.906 181 D HN 0.282 nan 8.370 nan 0.000 0.528 182 Q N -0.458 119.399 119.800 0.096 0.000 2.364 182 Q HA 0.497 4.837 4.340 -0.000 0.000 0.204 182 Q C -0.252 175.769 176.000 0.035 0.000 1.002 182 Q CA -0.944 54.878 55.803 0.031 0.000 1.012 182 Q CB 1.082 29.808 28.738 -0.020 0.000 1.188 182 Q HN -0.083 nan 8.270 nan 0.000 0.522 183 R N 0.352 120.843 120.500 -0.015 0.000 2.711 183 R HA 0.303 4.643 4.340 -0.000 0.000 0.284 183 R C 0.878 177.128 176.300 -0.082 0.000 0.968 183 R CA -0.379 55.710 56.100 -0.018 0.000 0.924 183 R CB 0.821 31.128 30.300 0.011 0.000 1.162 183 R HN 0.572 nan 8.270 nan 0.000 0.465 184 I N 0.503 121.025 120.570 -0.081 0.000 2.233 184 I HA -0.046 4.124 4.170 -0.000 0.000 0.243 184 I C 0.870 176.936 176.117 -0.084 0.000 1.093 184 I CA 1.354 62.586 61.300 -0.113 0.000 1.380 184 I CB -0.278 37.671 38.000 -0.085 0.000 1.067 184 I HN 0.204 nan 8.210 nan 0.000 0.413 185 L N 0.082 121.274 121.223 -0.052 0.000 2.323 185 L HA 0.413 4.753 4.340 -0.000 0.000 0.265 185 L C -0.844 176.011 176.870 -0.026 0.000 1.012 185 L CA -1.201 53.616 54.840 -0.037 0.000 0.820 185 L CB 1.255 43.298 42.059 -0.027 0.000 1.334 185 L HN -0.091 nan 8.230 nan 0.000 0.427 186 D N 2.080 122.467 120.400 -0.021 0.000 2.581 186 D HA 0.329 4.969 4.640 -0.000 0.000 0.238 186 D C -0.186 176.113 176.300 -0.001 0.000 1.145 186 D CA 0.803 54.795 54.000 -0.012 0.000 0.866 186 D CB 0.664 41.458 40.800 -0.011 0.000 1.151 186 D HN 0.655 nan 8.370 nan 0.000 0.500 187 A N 1.908 124.736 122.820 0.013 0.000 2.612 187 A HA 0.547 4.866 4.320 -0.000 0.000 0.293 187 A C 0.194 177.808 177.584 0.050 0.000 1.075 187 A CA -0.708 51.343 52.037 0.024 0.000 0.680 187 A CB 1.399 20.411 19.000 0.020 0.000 1.279 187 A HN 0.375 nan 8.150 nan 0.000 0.411 191 K N 0.750 121.180 120.400 0.049 0.000 2.009 191 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 191 K C 0.414 177.129 176.600 0.192 0.000 1.049 191 K CA 1.490 57.832 56.287 0.093 0.000 0.929 191 K CB 0.034 32.553 32.500 0.031 0.000 0.714 191 K HN 0.277 nan 8.250 nan 0.000 0.440 192 D N 0.788 121.424 120.400 0.394 0.000 2.339 192 D HA 0.046 4.686 4.640 -0.000 0.000 0.241 192 D C 0.755 177.072 176.300 0.029 0.000 1.183 192 D CA 0.009 54.088 54.000 0.131 0.000 0.859 192 D CB 0.882 41.694 40.800 0.020 0.000 1.067 192 D HN 0.018 nan 8.370 nan 0.000 0.484 193 L N 3.781 125.014 121.223 0.017 0.000 2.362 193 L HA -0.090 4.249 4.340 -0.000 0.000 0.219 193 L C 2.351 179.194 176.870 -0.046 0.000 1.134 193 L CA 0.436 55.273 54.840 -0.004 0.000 0.807 193 L CB -0.126 41.937 42.059 0.006 0.000 0.927 193 L HN 0.272 nan 8.230 nan 0.000 0.447 194 R N 0.529 120.987 120.500 -0.070 0.000 2.052 194 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 194 R C 2.056 178.274 176.300 -0.137 0.000 1.145 194 R CA 0.920 56.973 56.100 -0.079 0.000 0.952 194 R CB -0.532 29.727 30.300 -0.067 0.000 0.847 194 R HN 0.339 nan 8.270 nan 0.000 0.431 195 R N 0.976 121.325 120.500 -0.251 0.000 2.377 195 R HA 0.048 4.387 4.340 -0.000 0.000 0.207 195 R C 1.706 177.739 176.300 -0.445 0.000 1.075 195 R CA 0.704 56.551 56.100 -0.422 0.000 1.035 195 R CB -0.141 29.724 30.300 -0.725 0.000 0.857 195 R HN 0.176 nan 8.270 nan 0.000 0.475 196 A N 1.026 123.700 122.820 -0.242 0.000 2.169 196 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 196 A C 0.533 178.089 177.584 -0.047 0.000 1.153 196 A CA 0.241 52.242 52.037 -0.059 0.000 0.756 196 A CB 0.170 19.185 19.000 0.024 0.000 0.813 196 A HN 0.004 nan 8.150 nan 0.000 0.471 197 R N -0.149 120.308 120.500 -0.072 0.000 2.457 197 R HA 0.520 4.860 4.340 -0.000 0.000 0.284 197 R C 0.158 176.422 176.300 -0.059 0.000 1.024 197 R CA -0.015 56.054 56.100 -0.051 0.000 1.025 197 R CB 0.079 30.353 30.300 -0.043 0.000 1.063 197 R HN 0.166 nan 8.270 nan 0.000 0.493 198 A N 2.034 124.823 122.820 -0.052 0.000 2.515 198 A HA 0.125 4.445 4.320 -0.000 0.000 0.276 198 A C 1.557 179.089 177.584 -0.087 0.000 1.104 198 A CA 0.761 52.756 52.037 -0.070 0.000 0.822 198 A CB -0.432 18.535 19.000 -0.055 0.000 1.016 198 A HN 0.863 nan 8.150 nan 0.000 0.530 199 A N 3.434 126.169 122.820 -0.142 0.000 1.903 199 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 199 A C 2.185 179.696 177.584 -0.122 0.000 1.191 199 A CA 2.232 54.166 52.037 -0.172 0.000 0.638 199 A CB -0.625 18.148 19.000 -0.378 0.000 0.823 199 A HN 1.861 nan 8.150 nan 0.000 0.451 200 A N -1.588 121.120 122.820 -0.186 0.000 2.259 200 A HA 0.209 4.528 4.320 -0.000 0.000 0.208 200 A C 1.449 179.041 177.584 0.013 0.000 1.201 200 A CA 0.710 52.730 52.037 -0.028 0.000 0.824 200 A CB -0.095 18.871 19.000 -0.056 0.000 0.838 200 A HN 0.431 nan 8.150 nan 0.000 0.485 201 E N -0.569 119.627 120.200 -0.007 0.000 2.514 201 E HA 0.196 4.546 4.350 -0.000 0.000 0.215 201 E C -0.303 176.303 176.600 0.009 0.000 0.946 201 E CA 0.325 56.726 56.400 0.001 0.000 1.038 201 E CB 0.694 30.386 29.700 -0.014 0.000 1.069 201 E HN 0.404 nan 8.360 nan 0.000 0.503 202 S N -0.098 115.611 115.700 0.015 0.000 2.685 202 S HA 0.547 5.017 4.470 -0.000 0.000 0.282 202 S C -0.335 174.282 174.600 0.028 0.000 1.159 202 S CA -0.658 57.551 58.200 0.015 0.000 0.833 202 S CB 1.767 64.968 63.200 0.001 0.000 1.151 202 S HN -0.019 nan 8.310 nan 0.000 0.485 203 I N 1.731 122.314 120.570 0.021 0.000 2.331 203 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 203 I C -0.937 175.188 176.117 0.013 0.000 0.998 203 I CA -0.173 61.141 61.300 0.024 0.000 1.267 203 I CB 0.710 38.721 38.000 0.018 0.000 1.386 203 I HN 0.395 nan 8.210 nan 0.000 0.476 204 I N 8.673 129.251 120.570 0.014 0.000 2.464 204 I HA 0.303 4.473 4.170 -0.000 0.000 0.277 204 I C -2.381 173.732 176.117 -0.007 0.000 1.040 204 I CA -1.958 59.341 61.300 -0.003 0.000 1.153 204 I CB 1.198 39.190 38.000 -0.013 0.000 1.274 204 I HN 0.222 nan 8.210 nan 0.000 0.469 205 P HA 0.105 nan 4.420 nan 0.000 0.268 205 P C -0.269 177.019 177.300 -0.020 0.000 1.204 205 P CA 0.271 63.365 63.100 -0.009 0.000 0.768 205 P CB 0.903 32.598 31.700 -0.008 0.000 0.842 206 T N 0.718 115.260 114.554 -0.021 0.000 2.843 206 T HA 0.548 4.898 4.350 -0.000 0.000 0.302 206 T C -0.701 173.984 174.700 -0.025 0.000 1.232 206 T CA -0.505 61.576 62.100 -0.032 0.000 1.009 206 T CB 0.774 69.612 68.868 -0.051 0.000 1.254 206 T HN 0.386 nan 8.240 nan 0.000 0.504 207 T N 0.150 114.690 114.554 -0.024 0.000 2.899 207 T HA 0.656 5.006 4.350 -0.000 0.000 0.284 207 T C -0.027 174.659 174.700 -0.024 0.000 1.004 207 T CA -0.584 61.505 62.100 -0.018 0.000 1.043 207 T CB 1.374 70.235 68.868 -0.013 0.000 1.013 207 T HN 0.660 nan 8.240 nan 0.000 0.518 208 T N -0.717 113.825 114.554 -0.019 0.000 2.956 208 T HA 0.586 4.936 4.350 -0.000 0.000 0.312 208 T C 0.850 175.539 174.700 -0.018 0.000 1.151 208 T CA -0.155 61.932 62.100 -0.022 0.000 1.024 208 T CB 1.217 70.074 68.868 -0.018 0.000 1.140 208 T HN 0.889 nan 8.240 nan 0.000 0.473 209 G N 1.319 110.107 108.800 -0.019 0.000 3.126 209 G HA2 0.399 4.359 3.960 -0.000 0.000 0.224 209 G HA3 0.399 4.359 3.960 -0.000 0.000 0.224 209 G C 1.544 176.430 174.900 -0.023 0.000 1.142 209 G CA 0.603 45.692 45.100 -0.018 0.000 0.759 209 G HN 0.983 nan 8.290 nan 0.000 0.550 210 A N 1.021 123.827 122.820 -0.023 0.000 2.032 210 A HA 0.154 4.474 4.320 -0.000 0.000 0.221 210 A C 2.611 180.167 177.584 -0.048 0.000 1.165 210 A CA 2.262 54.280 52.037 -0.031 0.000 0.645 210 A CB -0.333 18.653 19.000 -0.023 0.000 0.807 210 A HN 0.664 nan 8.150 nan 0.000 0.453 211 A N -1.145 121.649 122.820 -0.043 0.000 1.975 211 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 211 A C 2.064 179.614 177.584 -0.056 0.000 1.170 211 A CA 1.225 53.228 52.037 -0.056 0.000 0.656 211 A CB -0.173 18.801 19.000 -0.043 0.000 0.821 211 A HN 0.281 nan 8.150 nan 0.000 0.449 212 K N 0.273 120.648 120.400 -0.042 0.000 2.057 212 K HA 0.036 4.356 4.320 -0.000 0.000 0.206 212 K C 2.102 178.676 176.600 -0.043 0.000 1.050 212 K CA 1.250 57.514 56.287 -0.039 0.000 0.935 212 K CB -0.768 31.715 32.500 -0.027 0.000 0.715 212 K HN 0.406 nan 8.250 nan 0.000 0.439 213 A N 1.082 123.878 122.820 -0.040 0.000 2.131 213 A HA -0.091 4.228 4.320 -0.000 0.000 0.220 213 A C 2.293 179.846 177.584 -0.052 0.000 1.158 213 A CA 1.072 53.086 52.037 -0.038 0.000 0.665 213 A CB -0.510 18.473 19.000 -0.028 0.000 0.795 213 A HN 0.057 nan 8.150 nan 0.000 0.460 214 V N -0.498 119.373 119.914 -0.072 0.000 2.626 214 V HA -0.216 3.904 4.120 -0.000 0.000 0.252 214 V C 2.917 178.959 176.094 -0.087 0.000 1.067 214 V CA 1.590 63.835 62.300 -0.092 0.000 1.081 214 V CB -0.890 30.858 31.823 -0.125 0.000 0.686 214 V HN 0.616 nan 8.190 nan 0.000 0.468 215 A N -0.331 122.443 122.820 -0.077 0.000 2.070 215 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 215 A C 2.150 179.701 177.584 -0.055 0.000 1.159 215 A CA 1.329 53.323 52.037 -0.071 0.000 0.656 215 A CB -0.421 18.542 19.000 -0.060 0.000 0.800 215 A HN 0.531 nan 8.150 nan 0.000 0.453 216 L N -0.395 120.800 121.223 -0.047 0.000 2.141 216 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 216 L C 2.377 179.222 176.870 -0.041 0.000 1.094 216 L CA 1.466 56.283 54.840 -0.038 0.000 0.763 216 L CB -0.274 41.766 42.059 -0.032 0.000 0.908 216 L HN 0.477 nan 8.230 nan 0.000 0.437 217 V N -4.307 115.577 119.914 -0.050 0.000 3.565 217 V HA 0.197 4.317 4.120 -0.000 0.000 0.260 217 V C 0.778 176.841 176.094 -0.052 0.000 1.231 217 V CA 0.031 62.301 62.300 -0.049 0.000 1.100 217 V CB 0.345 32.135 31.823 -0.055 0.000 0.807 217 V HN 0.178 nan 8.190 nan 0.000 0.454 218 L N 1.176 122.359 121.223 -0.066 0.000 2.481 218 L HA 0.468 4.808 4.340 -0.000 0.000 0.255 218 L C -2.046 174.772 176.870 -0.086 0.000 1.192 218 L CA -1.207 53.587 54.840 -0.077 0.000 0.924 218 L CB 2.154 44.148 42.059 -0.108 0.000 1.179 218 L HN 0.009 nan 8.230 nan 0.000 0.491 219 P HA -0.168 nan 4.420 nan 0.000 0.219 219 P C 0.808 178.070 177.300 -0.065 0.000 1.146 219 P CA 1.095 64.164 63.100 -0.052 0.000 0.808 219 P CB 0.304 31.987 31.700 -0.029 0.000 0.779 220 E N -0.688 119.467 120.200 -0.075 0.000 2.401 220 E HA -0.093 4.257 4.350 -0.000 0.000 0.199 220 E C 1.305 177.800 176.600 -0.176 0.000 1.023 220 E CA 0.713 57.065 56.400 -0.080 0.000 0.859 220 E CB -0.760 28.922 29.700 -0.029 0.000 0.780 220 E HN 0.305 nan 8.360 nan 0.000 0.523 221 L N 0.503 121.597 121.223 -0.215 0.000 2.700 221 L HA 0.143 4.483 4.340 -0.000 0.000 0.234 221 L C 0.649 177.444 176.870 -0.125 0.000 1.156 221 L CA -0.353 54.350 54.840 -0.228 0.000 0.946 221 L CB 0.186 42.081 42.059 -0.273 0.000 1.216 221 L HN -0.029 nan 8.230 nan 0.000 0.493 222 K N 0.979 121.326 120.400 -0.088 0.000 2.447 222 K HA 0.115 4.434 4.320 -0.000 0.000 0.281 222 K C 1.136 177.709 176.600 -0.046 0.000 1.031 222 K CA 0.953 57.206 56.287 -0.058 0.000 1.019 222 K CB 0.381 32.856 32.500 -0.041 0.000 0.918 222 K HN 0.256 nan 8.250 nan 0.000 0.476 223 G N 3.680 112.456 108.800 -0.040 0.000 2.155 223 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 223 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 223 G C 0.540 175.423 174.900 -0.028 0.000 0.983 223 G CA 0.786 45.869 45.100 -0.029 0.000 0.676 223 G HN 0.765 nan 8.290 nan 0.000 0.528 224 K N -1.077 119.299 120.400 -0.041 0.000 2.354 224 K HA 0.417 4.737 4.320 -0.000 0.000 0.194 224 K C 0.898 177.479 176.600 -0.032 0.000 1.045 224 K CA 0.261 56.527 56.287 -0.034 0.000 1.026 224 K CB 0.529 33.001 32.500 -0.046 0.000 0.866 224 K HN 0.400 nan 8.250 nan 0.000 0.530 225 L N 0.560 121.757 121.223 -0.043 0.000 2.341 225 L HA 0.436 4.775 4.340 -0.000 0.000 0.267 225 L C -0.545 176.305 176.870 -0.033 0.000 1.009 225 L CA -1.076 53.740 54.840 -0.040 0.000 0.819 225 L CB 1.650 43.673 42.059 -0.061 0.000 1.323 225 L HN -0.063 nan 8.230 nan 0.000 0.425 226 N N -0.435 118.250 118.700 -0.025 0.000 2.927 226 N HA 0.821 5.561 4.740 -0.000 0.000 0.248 226 N C -1.239 174.261 175.510 -0.016 0.000 1.443 226 N CA -0.009 53.029 53.050 -0.020 0.000 0.870 226 N CB 2.753 41.231 38.487 -0.015 0.000 1.444 226 N HN 0.816 nan 8.380 nan 0.000 0.519 227 G N -0.406 108.386 108.800 -0.012 0.000 2.441 227 G HA2 0.538 4.498 3.960 -0.000 0.000 0.294 227 G HA3 0.538 4.498 3.960 -0.000 0.000 0.294 227 G C -1.410 173.487 174.900 -0.004 0.000 1.393 227 G CA -0.410 44.687 45.100 -0.006 0.000 0.796 227 G HN 0.683 nan 8.290 nan 0.000 0.494 228 M N -0.976 118.624 119.600 0.001 0.000 2.744 228 M HA 0.952 5.432 4.480 -0.000 0.000 0.283 228 M C -0.613 175.692 176.300 0.009 0.000 1.275 228 M CA -1.085 54.215 55.300 0.000 0.000 0.796 228 M CB 1.988 34.588 32.600 -0.001 0.000 1.739 228 M HN 1.581 nan 8.290 nan 0.000 0.454 229 A N 1.072 123.894 122.820 0.004 0.000 2.469 229 A HA 0.929 5.249 4.320 -0.000 0.000 0.299 229 A C -1.339 176.253 177.584 0.013 0.000 1.098 229 A CA -0.898 51.148 52.037 0.014 0.000 0.737 229 A CB 2.172 21.163 19.000 -0.015 0.000 1.312 229 A HN 0.937 nan 8.150 nan 0.000 0.414 230 M N 2.331 121.951 119.600 0.033 0.000 2.124 230 M HA 0.329 4.809 4.480 -0.000 0.000 0.280 230 M C -0.765 175.568 176.300 0.056 0.000 0.954 230 M CA -0.567 54.751 55.300 0.030 0.000 0.958 230 M CB 1.734 34.349 32.600 0.024 0.000 1.611 230 M HN 0.637 nan 8.290 nan 0.000 0.449 231 R N 2.255 122.785 120.500 0.050 0.000 2.390 231 R HA 0.664 5.004 4.340 -0.000 0.000 0.291 231 R C -0.515 175.838 176.300 0.089 0.000 1.070 231 R CA -0.288 55.864 56.100 0.087 0.000 1.014 231 R CB 0.950 31.293 30.300 0.073 0.000 1.007 231 R HN 0.597 nan 8.270 nan 0.000 0.466 232 V N 0.050 120.027 119.914 0.105 0.000 3.102 232 V HA 0.485 4.605 4.120 -0.000 0.000 0.312 232 V C -2.407 173.775 176.094 0.146 0.000 1.135 232 V CA -2.626 59.730 62.300 0.094 0.000 1.022 232 V CB 2.296 34.150 31.823 0.051 0.000 1.056 232 V HN 0.441 nan 8.190 nan 0.000 0.436 233 P HA 0.133 nan 4.420 nan 0.000 0.271 233 P C -0.126 177.241 177.300 0.111 0.000 1.601 233 P CA 0.746 63.983 63.100 0.229 0.000 0.856 233 P CB -0.859 30.930 31.700 0.148 0.000 1.820 234 T N -3.854 110.634 114.554 -0.110 0.000 2.876 234 T HA 0.410 4.760 4.350 -0.000 0.000 0.289 234 T C -2.225 172.057 174.700 -0.697 0.000 1.014 234 T CA -2.431 59.520 62.100 -0.247 0.000 0.986 234 T CB 2.482 71.259 68.868 -0.153 0.000 1.021 234 T HN -0.181 nan 8.240 nan 0.000 0.458 235 P HA 0.102 nan 4.420 nan 0.000 0.231 235 P C -0.023 177.038 177.300 -0.398 0.000 1.168 235 P CA 0.573 63.282 63.100 -0.651 0.000 0.779 235 P CB 0.158 31.710 31.700 -0.247 0.000 0.844 236 N N -1.555 116.964 118.700 -0.303 0.000 2.859 236 N HA 0.356 5.095 4.740 -0.000 0.000 0.250 236 N C -1.897 173.494 175.510 -0.199 0.000 1.341 236 N CA -0.343 52.579 53.050 -0.214 0.000 0.881 236 N CB 1.311 39.702 38.487 -0.160 0.000 1.516 236 N HN -0.279 nan 8.380 nan 0.000 0.503 237 V N 0.081 119.868 119.914 -0.213 0.000 3.313 237 V HA -0.053 4.067 4.120 -0.000 0.000 0.477 237 V C -0.691 175.191 176.094 -0.353 0.000 0.682 237 V CA 0.085 62.259 62.300 -0.210 0.000 2.019 237 V CB -1.386 30.398 31.823 -0.066 0.000 2.473 237 V HN 0.809 nan 8.190 nan 0.000 0.500 238 S N 1.711 117.059 115.700 -0.588 0.000 2.697 238 S HA 0.934 5.404 4.470 -0.000 0.000 0.289 238 S C -0.680 173.604 174.600 -0.527 0.000 1.149 238 S CA -0.254 57.509 58.200 -0.728 0.000 0.850 238 S CB 2.525 64.902 63.200 -1.372 0.000 1.151 238 S HN 1.833 nan 8.310 nan 0.000 0.491 239 V N 1.333 121.079 119.914 -0.281 0.000 2.777 239 V HA 0.629 4.748 4.120 -0.000 0.000 0.306 239 V C -1.431 174.692 176.094 0.047 0.000 1.112 239 V CA -0.434 61.758 62.300 -0.180 0.000 0.917 239 V CB 1.820 33.228 31.823 -0.692 0.000 1.018 239 V HN 0.683 nan 8.190 nan 0.000 0.426 240 V N 5.229 125.222 119.914 0.131 0.000 2.439 240 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 240 V C -0.488 175.609 176.094 0.005 0.000 1.039 240 V CA -0.248 62.124 62.300 0.121 0.000 0.913 240 V CB 1.821 33.742 31.823 0.164 0.000 0.983 240 V HN 0.958 nan 8.190 nan 0.000 0.460 241 D N 4.652 125.058 120.400 0.011 0.000 2.453 241 D HA 0.368 5.008 4.640 -0.000 0.000 0.238 241 D C -1.001 175.323 176.300 0.040 0.000 1.088 241 D CA -0.356 53.632 54.000 -0.019 0.000 0.854 241 D CB 1.443 42.216 40.800 -0.045 0.000 1.076 241 D HN 0.329 nan 8.370 nan 0.000 0.533 242 L N 4.584 125.860 121.223 0.088 0.000 2.296 242 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 242 L C -1.477 175.441 176.870 0.079 0.000 1.023 242 L CA -0.603 54.307 54.840 0.117 0.000 0.812 242 L CB 1.727 43.939 42.059 0.255 0.000 1.223 242 L HN 0.155 nan 8.230 nan 0.000 0.421 243 V N 5.265 125.208 119.914 0.049 0.000 2.409 243 V HA 0.901 5.021 4.120 -0.000 0.000 0.291 243 V C 0.044 176.161 176.094 0.038 0.000 1.020 243 V CA -0.133 62.188 62.300 0.034 0.000 0.848 243 V CB 1.015 32.847 31.823 0.015 0.000 0.990 243 V HN 0.996 nan 8.190 nan 0.000 0.430 244 A N 3.803 126.650 122.820 0.045 0.000 2.435 244 A HA 0.826 5.146 4.320 -0.000 0.000 0.304 244 A C -0.698 176.910 177.584 0.039 0.000 1.064 244 A CA -0.657 51.409 52.037 0.048 0.000 0.727 244 A CB 1.666 20.711 19.000 0.076 0.000 1.284 244 A HN 0.600 nan 8.150 nan 0.000 0.415 245 E N 1.240 121.464 120.200 0.039 0.000 2.167 245 E HA 0.418 4.768 4.350 -0.000 0.000 0.284 245 E C -0.975 175.656 176.600 0.053 0.000 1.016 245 E CA -0.273 56.147 56.400 0.033 0.000 0.817 245 E CB 1.156 30.874 29.700 0.029 0.000 1.080 245 E HN 0.456 nan 8.360 nan 0.000 0.397 246 L N 2.639 123.890 121.223 0.047 0.000 2.400 246 L HA 0.233 4.573 4.340 -0.000 0.000 0.264 246 L C 1.627 178.534 176.870 0.061 0.000 1.061 246 L CA 0.144 55.027 54.840 0.073 0.000 0.799 246 L CB 0.676 42.769 42.059 0.057 0.000 1.240 246 L HN 0.555 nan 8.230 nan 0.000 0.461 247 E N -0.050 120.197 120.200 0.078 0.000 2.099 247 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 247 E C -0.198 176.434 176.600 0.053 0.000 0.962 247 E CA 0.455 56.888 56.400 0.056 0.000 0.826 247 E CB 0.307 30.034 29.700 0.044 0.000 0.788 247 E HN 0.424 nan 8.360 nan 0.000 0.461 248 K N 1.565 122.015 120.400 0.085 0.000 2.118 248 K HA 0.190 4.510 4.320 -0.000 0.000 0.264 248 K C -0.139 176.478 176.600 0.027 0.000 1.000 248 K CA -0.239 56.093 56.287 0.076 0.000 0.929 248 K CB 1.333 33.921 32.500 0.148 0.000 1.021 248 K HN -0.038 nan 8.250 nan 0.000 0.463 249 E N 2.044 122.248 120.200 0.007 0.000 2.289 249 E HA 0.194 4.544 4.350 -0.000 0.000 0.278 249 E C -0.711 175.853 176.600 -0.061 0.000 1.032 249 E CA -0.653 55.731 56.400 -0.027 0.000 0.854 249 E CB 0.927 30.618 29.700 -0.015 0.000 1.046 249 E HN 0.406 nan 8.360 nan 0.000 0.409 250 V N 0.753 120.592 119.914 -0.125 0.000 3.164 250 V HA 0.742 4.862 4.120 -0.000 0.000 0.313 250 V C -0.231 175.778 176.094 -0.143 0.000 1.188 250 V CA -0.492 61.689 62.300 -0.197 0.000 1.058 250 V CB 1.517 33.059 31.823 -0.470 0.000 1.110 250 V HN 0.798 nan 8.190 nan 0.000 0.453 251 T N -2.638 111.832 114.554 -0.139 0.000 2.916 251 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 251 T C 0.713 175.355 174.700 -0.096 0.000 1.064 251 T CA -0.047 62.000 62.100 -0.087 0.000 1.011 251 T CB 1.494 70.334 68.868 -0.048 0.000 1.152 251 T HN 0.664 nan 8.240 nan 0.000 0.510 252 V N 1.175 121.053 119.914 -0.060 0.000 2.332 252 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 252 V C 2.630 178.714 176.094 -0.016 0.000 1.055 252 V CA 2.136 64.411 62.300 -0.043 0.000 1.038 252 V CB -1.049 30.760 31.823 -0.023 0.000 0.651 252 V HN 0.909 nan 8.190 nan 0.000 0.450 253 E N 0.091 120.287 120.200 -0.006 0.000 2.077 253 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 253 E C 2.192 178.807 176.600 0.024 0.000 0.989 253 E CA 1.381 57.792 56.400 0.018 0.000 0.800 253 E CB -0.258 29.452 29.700 0.016 0.000 0.746 253 E HN 0.668 nan 8.360 nan 0.000 0.452 254 E N -0.004 120.196 120.200 0.001 0.000 2.051 254 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 254 E C 2.119 178.763 176.600 0.074 0.000 0.991 254 E CA 1.248 57.669 56.400 0.035 0.000 0.799 254 E CB -0.040 29.652 29.700 -0.014 0.000 0.748 254 E HN 0.063 nan 8.360 nan 0.000 0.449 255 V N 1.788 121.669 119.914 -0.054 0.000 2.287 255 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 255 V C 1.803 177.976 176.094 0.132 0.000 1.053 255 V CA 2.067 64.367 62.300 -0.001 0.000 1.027 255 V CB -0.630 31.129 31.823 -0.106 0.000 0.646 255 V HN 0.302 nan 8.190 nan 0.000 0.447 256 N N -0.037 118.731 118.700 0.112 0.000 2.188 256 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 256 N C 1.941 177.508 175.510 0.095 0.000 1.018 256 N CA 1.068 54.239 53.050 0.201 0.000 0.858 256 N CB -0.252 38.382 38.487 0.244 0.000 0.989 256 N HN 0.486 nan 8.380 nan 0.000 0.426 257 A N 1.312 124.163 122.820 0.052 0.000 1.902 257 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 257 A C 2.322 179.899 177.584 -0.012 0.000 1.181 257 A CA 1.707 53.733 52.037 -0.017 0.000 0.623 257 A CB -0.752 18.260 19.000 0.019 0.000 0.818 257 A HN 0.353 nan 8.150 nan 0.000 0.443 258 A N -0.155 122.720 122.820 0.092 0.000 1.877 258 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 258 A C 2.176 179.793 177.584 0.055 0.000 1.186 258 A CA 1.493 53.587 52.037 0.094 0.000 0.620 258 A CB -0.669 18.464 19.000 0.222 0.000 0.822 258 A HN 0.467 nan 8.150 nan 0.000 0.443 259 L N -0.604 120.680 121.223 0.100 0.000 2.042 259 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 259 L C 2.652 179.514 176.870 -0.014 0.000 1.076 259 L CA 2.046 56.953 54.840 0.113 0.000 0.749 259 L CB -0.451 41.738 42.059 0.217 0.000 0.893 259 L HN 0.479 nan 8.230 nan 0.000 0.432 260 K N 0.331 120.545 120.400 -0.310 0.000 2.057 260 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 260 K C 2.158 178.598 176.600 -0.267 0.000 1.049 260 K CA 1.275 57.162 56.287 -0.667 0.000 0.931 260 K CB -0.083 31.767 32.500 -1.083 0.000 0.714 260 K HN 0.260 nan 8.250 nan 0.000 0.440 261 A N 1.048 123.772 122.820 -0.160 0.000 1.877 261 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 261 A C 2.345 179.901 177.584 -0.046 0.000 1.186 261 A CA 1.892 53.878 52.037 -0.085 0.000 0.620 261 A CB -0.891 18.075 19.000 -0.056 0.000 0.822 261 A HN 0.481 nan 8.150 nan 0.000 0.443 262 A N -0.319 122.488 122.820 -0.022 0.000 1.969 262 A HA 0.214 4.533 4.320 -0.000 0.000 0.218 262 A C 2.422 180.018 177.584 0.020 0.000 1.169 262 A CA 1.856 53.897 52.037 0.007 0.000 0.635 262 A CB -0.858 18.161 19.000 0.031 0.000 0.810 262 A HN 1.062 nan 8.150 nan 0.000 0.445 263 A N -0.479 122.357 122.820 0.026 0.000 2.015 263 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 263 A C 1.807 179.410 177.584 0.030 0.000 1.163 263 A CA 1.561 53.631 52.037 0.054 0.000 0.646 263 A CB -0.309 18.753 19.000 0.103 0.000 0.806 263 A HN 0.615 nan 8.150 nan 0.000 0.448 264 E N -1.113 119.086 120.200 -0.002 0.000 2.447 264 E HA 0.177 4.527 4.350 -0.000 0.000 0.195 264 E C 1.400 177.998 176.600 -0.003 0.000 1.028 264 E CA 0.247 56.643 56.400 -0.006 0.000 0.876 264 E CB 0.289 29.971 29.700 -0.030 0.000 0.885 264 E HN 0.576 nan 8.360 nan 0.000 0.500 265 G N 1.174 109.973 108.800 -0.003 0.000 3.434 265 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.197 265 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.197 265 G C 0.853 175.756 174.900 0.005 0.000 1.559 265 G CA 0.237 45.336 45.100 -0.002 0.000 0.852 265 G HN 0.201 nan 8.290 nan 0.000 0.682 266 E N 0.120 120.322 120.200 0.003 0.000 2.086 266 E HA -0.175 4.175 4.350 -0.000 0.000 0.200 266 E C 1.901 178.506 176.600 0.008 0.000 1.012 266 E CA 1.318 57.720 56.400 0.004 0.000 0.812 266 E CB -0.419 29.281 29.700 0.001 0.000 0.743 266 E HN 0.290 nan 8.360 nan 0.000 0.453 267 L N 0.791 122.023 121.223 0.016 0.000 2.645 267 L HA 0.135 4.475 4.340 -0.000 0.000 0.234 267 L C 0.865 177.754 176.870 0.031 0.000 1.165 267 L CA -0.347 54.508 54.840 0.024 0.000 0.944 267 L CB -0.021 42.062 42.059 0.040 0.000 1.149 267 L HN 0.027 nan 8.230 nan 0.000 0.446 268 K N 1.019 121.433 120.400 0.025 0.000 2.484 268 K HA 0.079 4.399 4.320 -0.000 0.000 0.280 268 K C 1.115 177.732 176.600 0.028 0.000 1.013 268 K CA 1.139 57.443 56.287 0.029 0.000 1.029 268 K CB 0.698 33.211 32.500 0.021 0.000 0.902 268 K HN 0.342 nan 8.250 nan 0.000 0.481 269 G N 3.624 112.445 108.800 0.035 0.000 2.241 269 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.244 269 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.244 269 G C 0.892 175.812 174.900 0.033 0.000 0.998 269 G CA 0.358 45.477 45.100 0.030 0.000 0.621 269 G HN 0.601 nan 8.290 nan 0.000 0.519 270 I N -0.737 119.856 120.570 0.038 0.000 3.443 270 I HA 0.424 4.593 4.170 -0.000 0.000 0.277 270 I C 0.584 176.741 176.117 0.067 0.000 1.169 270 I CA 0.071 61.395 61.300 0.041 0.000 1.419 270 I CB 0.494 38.507 38.000 0.020 0.000 1.331 270 I HN 0.157 nan 8.210 nan 0.000 0.458 271 L N 1.247 122.516 121.223 0.078 0.000 2.313 271 L HA 0.789 5.129 4.340 -0.000 0.000 0.283 271 L C -0.254 176.685 176.870 0.116 0.000 1.013 271 L CA -0.280 54.625 54.840 0.109 0.000 0.816 271 L CB 1.143 43.276 42.059 0.123 0.000 1.236 271 L HN 0.061 nan 8.230 nan 0.000 0.419 272 A N 4.210 127.112 122.820 0.137 0.000 2.312 272 A HA 0.764 5.083 4.320 -0.000 0.000 0.310 272 A C -1.861 175.858 177.584 0.224 0.000 1.139 272 A CA -0.450 51.684 52.037 0.161 0.000 0.886 272 A CB 1.027 20.118 19.000 0.151 0.000 1.350 272 A HN 0.763 nan 8.150 nan 0.000 0.479 273 Y N -0.216 120.129 120.300 0.074 0.000 2.433 273 Y HA 0.580 5.130 4.550 -0.000 0.000 0.337 273 Y C -0.467 175.484 175.900 0.085 0.000 1.026 273 Y CA -0.222 57.916 58.100 0.065 0.000 1.037 273 Y CB 1.970 40.456 38.460 0.043 0.000 1.245 273 Y HN 0.769 nan 8.280 nan 0.000 0.443 274 S N 4.071 119.565 115.700 -0.342 0.000 2.547 274 S HA 0.418 4.888 4.470 -0.000 0.000 0.281 274 S C -0.660 173.766 174.600 -0.290 0.000 1.118 274 S CA -0.563 57.537 58.200 -0.167 0.000 0.947 274 S CB 1.325 64.564 63.200 0.065 0.000 1.053 274 S HN 0.873 nan 8.310 nan 0.000 0.482 275 E N 1.886 122.009 120.200 -0.128 0.000 2.558 275 E HA 0.169 4.519 4.350 -0.000 0.000 0.205 275 E C -0.514 176.077 176.600 -0.016 0.000 1.006 275 E CA -0.130 56.225 56.400 -0.076 0.000 0.961 275 E CB 0.571 30.278 29.700 0.011 0.000 1.044 275 E HN 0.572 nan 8.360 nan 0.000 0.465 276 E N 2.182 122.379 120.200 -0.006 0.000 2.231 276 E HA 0.177 4.526 4.350 -0.000 0.000 0.277 276 E C -2.246 174.369 176.600 0.024 0.000 0.999 276 E CA -2.103 54.297 56.400 -0.000 0.000 0.827 276 E CB 1.466 31.151 29.700 -0.024 0.000 1.101 276 E HN -0.024 nan 8.360 nan 0.000 0.393 277 P HA 0.191 nan 4.420 nan 0.000 0.231 277 P C -0.337 176.978 177.300 0.026 0.000 1.811 277 P CA 0.112 63.237 63.100 0.041 0.000 1.051 277 P CB -0.039 31.676 31.700 0.024 0.000 1.951 278 L N 1.968 123.212 121.223 0.035 0.000 2.416 278 L HA 0.636 4.976 4.340 -0.000 0.000 0.263 278 L C 0.999 177.835 176.870 -0.056 0.000 1.065 278 L CA -1.253 53.545 54.840 -0.069 0.000 0.798 278 L CB 1.343 43.273 42.059 -0.214 0.000 1.267 278 L HN 0.043 nan 8.230 nan 0.000 0.467 279 V N -3.100 116.696 119.914 -0.197 0.000 3.113 279 V HA 0.393 4.513 4.120 -0.000 0.000 0.316 279 V C 0.904 176.712 176.094 -0.476 0.000 1.125 279 V CA -0.030 62.153 62.300 -0.195 0.000 1.026 279 V CB 1.438 33.230 31.823 -0.050 0.000 1.080 279 V HN 0.915 nan 8.190 nan 0.000 0.444 280 S N 0.884 116.340 115.700 -0.407 0.000 2.372 280 S HA -0.303 4.167 4.470 -0.000 0.000 0.227 280 S C 1.799 176.277 174.600 -0.204 0.000 1.044 280 S CA 2.024 60.025 58.200 -0.332 0.000 1.050 280 S CB -0.844 62.386 63.200 0.050 0.000 0.901 280 S HN 0.874 nan 8.310 nan 0.000 0.447 281 R N 1.816 122.220 120.500 -0.159 0.000 2.211 281 R HA -0.021 4.319 4.340 -0.000 0.000 0.240 281 R C 1.407 177.595 176.300 -0.188 0.000 1.144 281 R CA 1.548 57.565 56.100 -0.140 0.000 0.992 281 R CB -0.807 29.427 30.300 -0.111 0.000 0.869 281 R HN 0.571 nan 8.270 nan 0.000 0.462 282 D N -1.681 118.544 120.400 -0.293 0.000 2.317 282 D HA -0.107 4.533 4.640 -0.000 0.000 0.211 282 D C 0.615 176.580 176.300 -0.558 0.000 0.966 282 D CA 0.926 54.668 54.000 -0.430 0.000 0.876 282 D CB 0.059 40.522 40.800 -0.563 0.000 0.927 282 D HN 0.335 nan 8.370 nan 0.000 0.519 283 Y N 0.173 120.289 120.300 -0.307 0.000 2.457 283 Y HA 0.114 4.663 4.550 -0.000 0.000 0.263 283 Y C 0.607 176.442 175.900 -0.109 0.000 1.164 283 Y CA -0.583 57.387 58.100 -0.216 0.000 1.274 283 Y CB -0.149 38.156 38.460 -0.258 0.000 1.097 283 Y HN -0.221 nan 8.280 nan 0.000 0.523 284 N N 1.041 119.729 118.700 -0.018 0.000 2.416 284 N HA 0.289 5.029 4.740 -0.000 0.000 0.271 284 N C 0.867 176.408 175.510 0.052 0.000 1.245 284 N CA 1.328 54.390 53.050 0.020 0.000 0.940 284 N CB 0.084 38.549 38.487 -0.037 0.000 1.175 284 N HN 0.496 nan 8.380 nan 0.000 0.483 285 G N 1.397 110.259 108.800 0.104 0.000 2.229 285 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.189 285 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.189 285 G C 0.150 175.051 174.900 0.003 0.000 1.000 285 G CA 0.015 45.154 45.100 0.064 0.000 0.663 285 G HN 0.773 nan 8.290 nan 0.000 0.493 286 S N 0.863 116.585 115.700 0.035 0.000 2.549 286 S HA 0.441 4.911 4.470 -0.000 0.000 0.286 286 S C 1.743 176.331 174.600 -0.021 0.000 1.314 286 S CA 1.483 59.705 58.200 0.036 0.000 1.062 286 S CB 0.908 64.212 63.200 0.172 0.000 0.865 286 S HN 1.194 nan 8.310 nan 0.000 0.498 287 T N 1.612 116.098 114.554 -0.113 0.000 3.023 287 T HA 0.230 4.580 4.350 -0.000 0.000 0.253 287 T C 0.769 175.415 174.700 -0.091 0.000 1.038 287 T CA 0.266 62.207 62.100 -0.264 0.000 0.962 287 T CB -0.618 67.829 68.868 -0.702 0.000 1.018 287 T HN 0.576 nan 8.240 nan 0.000 0.521 288 V N -0.264 119.653 119.914 0.004 0.000 3.489 288 V HA 0.512 4.631 4.120 -0.000 0.000 0.297 288 V C 1.276 177.425 176.094 0.091 0.000 1.071 288 V CA -0.370 61.962 62.300 0.052 0.000 1.074 288 V CB 0.774 32.645 31.823 0.081 0.000 1.188 288 V HN 0.192 nan 8.190 nan 0.000 0.458 289 S N -0.580 115.175 115.700 0.092 0.000 2.483 289 S HA 0.224 4.694 4.470 -0.000 0.000 0.221 289 S C 0.791 175.459 174.600 0.113 0.000 1.030 289 S CA 0.765 59.026 58.200 0.101 0.000 0.925 289 S CB 0.231 63.466 63.200 0.058 0.000 0.795 289 S HN 0.916 nan 8.310 nan 0.000 0.511 290 S N 1.023 116.797 115.700 0.123 0.000 2.649 290 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 290 S C -1.374 173.300 174.600 0.124 0.000 1.176 290 S CA -0.472 57.810 58.200 0.138 0.000 0.988 290 S CB 1.456 64.766 63.200 0.184 0.000 1.071 290 S HN 0.078 nan 8.310 nan 0.000 0.478 291 T N 5.749 120.362 114.554 0.099 0.000 2.864 291 T HA 0.390 4.740 4.350 -0.000 0.000 0.310 291 T C 0.062 174.773 174.700 0.018 0.000 1.040 291 T CA -0.519 61.639 62.100 0.096 0.000 0.977 291 T CB 0.174 69.132 68.868 0.151 0.000 0.976 291 T HN 0.545 nan 8.240 nan 0.000 0.459 292 I N 3.140 123.687 120.570 -0.037 0.000 2.668 292 I HA 0.021 4.190 4.170 -0.000 0.000 0.285 292 I C 0.983 176.996 176.117 -0.175 0.000 1.168 292 I CA 0.187 61.382 61.300 -0.175 0.000 1.424 292 I CB 0.145 38.061 38.000 -0.141 0.000 1.377 292 I HN 0.689 nan 8.210 nan 0.000 0.560 293 D N 6.533 126.828 120.400 -0.174 0.000 2.494 293 D HA 0.266 4.906 4.640 -0.000 0.000 0.217 293 D C 0.994 177.193 176.300 -0.169 0.000 1.153 293 D CA -0.177 53.780 54.000 -0.072 0.000 0.954 293 D CB 1.097 41.875 40.800 -0.037 0.000 1.034 293 D HN 0.675 nan 8.370 nan 0.000 0.518 294 A N 4.145 126.792 122.820 -0.289 0.000 1.940 294 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 294 A C 2.198 179.717 177.584 -0.108 0.000 1.176 294 A CA 0.875 52.755 52.037 -0.262 0.000 0.631 294 A CB -0.361 18.348 19.000 -0.485 0.000 0.814 294 A HN 0.701 nan 8.150 nan 0.000 0.446 295 L N -0.339 120.838 121.223 -0.078 0.000 2.450 295 L HA -0.102 4.238 4.340 -0.000 0.000 0.224 295 L C 2.108 178.960 176.870 -0.030 0.000 1.149 295 L CA 1.009 55.831 54.840 -0.030 0.000 0.816 295 L CB -0.200 41.857 42.059 -0.004 0.000 0.932 295 L HN 0.308 nan 8.230 nan 0.000 0.449 296 S N -1.806 113.862 115.700 -0.054 0.000 2.503 296 S HA 0.030 4.500 4.470 -0.000 0.000 0.215 296 S C 0.877 175.436 174.600 -0.068 0.000 1.003 296 S CA -0.107 58.056 58.200 -0.063 0.000 0.910 296 S CB 0.200 63.342 63.200 -0.096 0.000 0.790 296 S HN 0.335 nan 8.310 nan 0.000 0.514 297 T N 2.860 117.372 114.554 -0.069 0.000 2.905 297 T HA 0.204 4.554 4.350 -0.000 0.000 0.299 297 T C -0.296 174.379 174.700 -0.042 0.000 1.024 297 T CA 0.835 62.901 62.100 -0.058 0.000 1.151 297 T CB 0.203 69.047 68.868 -0.041 0.000 0.987 297 T HN 0.214 nan 8.240 nan 0.000 0.535 298 M N 2.825 122.399 119.600 -0.043 0.000 2.550 298 M HA 0.629 5.109 4.480 -0.000 0.000 0.292 298 M C -1.787 174.490 176.300 -0.039 0.000 1.221 298 M CA -0.793 54.486 55.300 -0.036 0.000 0.873 298 M CB 2.271 34.852 32.600 -0.033 0.000 1.727 298 M HN 0.365 nan 8.290 nan 0.000 0.459 299 V N 3.521 123.412 119.914 -0.037 0.000 2.777 299 V HA 0.570 4.689 4.120 -0.000 0.000 0.306 299 V C -1.335 174.739 176.094 -0.032 0.000 1.112 299 V CA -0.687 61.588 62.300 -0.042 0.000 0.917 299 V CB 2.125 33.912 31.823 -0.060 0.000 1.018 299 V HN 0.748 nan 8.190 nan 0.000 0.426 300 I N 1.432 121.986 120.570 -0.028 0.000 2.465 300 I HA 0.730 4.900 4.170 -0.000 0.000 0.291 300 I C 0.122 176.227 176.117 -0.021 0.000 1.014 300 I CA -0.425 60.862 61.300 -0.021 0.000 1.093 300 I CB 1.593 39.584 38.000 -0.015 0.000 1.267 300 I HN 0.514 nan 8.210 nan 0.000 0.431 301 D N 4.068 124.457 120.400 -0.019 0.000 3.012 301 D HA -0.183 4.457 4.640 -0.000 0.000 0.222 301 D C 1.466 177.753 176.300 -0.022 0.000 1.167 301 D CA 1.901 55.891 54.000 -0.016 0.000 0.854 301 D CB -1.132 39.661 40.800 -0.011 0.000 1.107 301 D HN 1.302 nan 8.370 nan 0.000 0.421 302 G N -0.563 108.218 108.800 -0.031 0.000 2.205 302 G HA2 -0.472 3.488 3.960 -0.000 0.000 0.269 302 G HA3 -0.472 3.488 3.960 -0.000 0.000 0.269 302 G C 1.121 175.992 174.900 -0.049 0.000 0.977 302 G CA 1.309 46.383 45.100 -0.044 0.000 0.652 302 G HN 0.531 nan 8.290 nan 0.000 0.539 303 K N -1.360 119.020 120.400 -0.034 0.000 2.435 303 K HA 0.393 4.713 4.320 -0.000 0.000 0.199 303 K C 0.984 177.572 176.600 -0.020 0.000 1.153 303 K CA -0.019 56.253 56.287 -0.025 0.000 0.974 303 K CB 0.528 33.023 32.500 -0.008 0.000 0.997 303 K HN 0.411 nan 8.250 nan 0.000 0.547 304 M N 2.271 121.859 119.600 -0.020 0.000 2.129 304 M HA 0.252 4.732 4.480 -0.000 0.000 0.348 304 M C -1.368 174.919 176.300 -0.021 0.000 1.116 304 M CA -0.439 54.854 55.300 -0.012 0.000 1.022 304 M CB 1.473 34.069 32.600 -0.007 0.000 1.599 304 M HN -0.200 nan 8.290 nan 0.000 0.449 305 V N 5.450 125.356 119.914 -0.014 0.000 2.815 305 V HA 0.617 4.737 4.120 -0.000 0.000 0.314 305 V C -1.253 174.841 176.094 -0.001 0.000 1.064 305 V CA -0.662 61.626 62.300 -0.021 0.000 0.952 305 V CB 2.310 34.112 31.823 -0.036 0.000 1.020 305 V HN 0.910 nan 8.190 nan 0.000 0.439 306 K N 4.314 124.705 120.400 -0.014 0.000 2.413 306 K HA 0.741 5.061 4.320 -0.000 0.000 0.257 306 K C -2.016 174.562 176.600 -0.036 0.000 0.946 306 K CA -0.501 55.778 56.287 -0.014 0.000 0.823 306 K CB 1.908 34.392 32.500 -0.027 0.000 1.109 306 K HN 0.529 nan 8.250 nan 0.000 0.427 307 V N 4.231 124.125 119.914 -0.033 0.000 2.588 307 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 307 V C -0.764 175.214 176.094 -0.192 0.000 1.042 307 V CA -0.934 61.286 62.300 -0.134 0.000 0.877 307 V CB 1.905 33.639 31.823 -0.148 0.000 0.996 307 V HN 0.530 nan 8.190 nan 0.000 0.425 308 V N 3.230 122.973 119.914 -0.285 0.000 2.448 308 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 308 V C -0.070 175.753 176.094 -0.451 0.000 1.025 308 V CA -0.189 61.912 62.300 -0.331 0.000 0.859 308 V CB 1.875 33.498 31.823 -0.333 0.000 0.988 308 V HN 0.861 nan 8.190 nan 0.000 0.431 309 S N 3.803 119.258 115.700 -0.409 0.000 2.521 309 S HA 0.672 5.142 4.470 -0.000 0.000 0.295 309 S C -1.295 173.159 174.600 -0.242 0.000 1.098 309 S CA -0.566 57.435 58.200 -0.332 0.000 0.999 309 S CB 0.887 63.949 63.200 -0.229 0.000 1.034 309 S HN 0.561 nan 8.310 nan 0.000 0.483 310 W N 3.857 125.042 121.300 -0.191 0.000 2.375 310 W HA 0.595 5.255 4.660 -0.000 0.000 0.336 310 W C -0.569 175.946 176.519 -0.006 0.000 1.160 310 W CA -0.385 56.794 57.345 -0.277 0.000 1.266 310 W CB 0.851 29.707 29.460 -1.006 0.000 1.195 310 W HN 0.662 nan 8.180 nan 0.000 0.599 311 Y N -0.228 120.135 120.300 0.106 0.000 2.436 311 Y HA 0.238 4.788 4.550 -0.000 0.000 0.327 311 Y C -1.153 174.797 175.900 0.083 0.000 1.138 311 Y CA -2.070 56.081 58.100 0.084 0.000 1.042 311 Y CB 0.582 39.087 38.460 0.076 0.000 1.302 311 Y HN 0.324 nan 8.280 nan 0.000 0.439 312 D N 4.336 124.845 120.400 0.181 0.000 2.402 312 D HA 0.038 4.677 4.640 -0.000 0.000 0.235 312 D C 0.770 177.154 176.300 0.140 0.000 1.226 312 D CA 0.101 54.159 54.000 0.096 0.000 0.918 312 D CB 0.427 41.309 40.800 0.137 0.000 1.043 312 D HN 0.828 nan 8.370 nan 0.000 0.506 313 N N 3.208 121.916 118.700 0.014 0.000 2.334 313 N HA -0.226 4.514 4.740 -0.000 0.000 0.187 313 N C 0.820 176.434 175.510 0.173 0.000 1.016 313 N CA 1.104 54.231 53.050 0.129 0.000 0.879 313 N CB 0.103 38.562 38.487 -0.046 0.000 0.965 313 N HN 0.568 nan 8.380 nan 0.000 0.438 314 E N 0.097 120.392 120.200 0.157 0.000 2.065 314 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 314 E C 1.728 178.442 176.600 0.191 0.000 0.960 314 E CA 1.077 57.590 56.400 0.188 0.000 0.824 314 E CB 0.036 29.875 29.700 0.232 0.000 0.793 314 E HN 0.328 nan 8.360 nan 0.000 0.459 315 T N 0.426 115.071 114.554 0.152 0.000 2.777 315 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 315 T C 1.882 176.695 174.700 0.190 0.000 1.040 315 T CA 1.183 63.354 62.100 0.119 0.000 1.141 315 T CB -0.524 68.367 68.868 0.038 0.000 0.868 315 T HN 0.300 nan 8.240 nan 0.000 0.444 316 G N -0.024 108.887 108.800 0.185 0.000 2.421 316 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 316 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 316 G C 1.389 176.420 174.900 0.218 0.000 1.171 316 G CA 0.639 45.848 45.100 0.181 0.000 0.775 316 G HN 0.503 nan 8.290 nan 0.000 0.543 317 Y N 2.094 122.477 120.300 0.137 0.000 2.145 317 Y HA -0.157 4.392 4.550 -0.000 0.000 0.286 317 Y C 3.164 179.119 175.900 0.092 0.000 1.145 317 Y CA 1.985 60.151 58.100 0.109 0.000 1.148 317 Y CB -0.251 38.280 38.460 0.119 0.000 0.981 317 Y HN 0.228 nan 8.280 nan 0.000 0.507 318 S N -0.679 115.150 115.700 0.215 0.000 2.400 318 S HA -0.234 4.235 4.470 -0.000 0.000 0.232 318 S C 1.782 176.359 174.600 -0.037 0.000 1.025 318 S CA 1.412 59.663 58.200 0.085 0.000 0.993 318 S CB -0.528 62.740 63.200 0.112 0.000 0.808 318 S HN 0.615 nan 8.310 nan 0.000 0.478 319 H N 0.678 119.725 119.070 -0.038 0.000 2.403 319 H HA 0.126 4.682 4.556 -0.000 0.000 0.298 319 H C 2.201 177.473 175.328 -0.093 0.000 1.059 319 H CA 0.849 56.865 56.048 -0.052 0.000 1.363 319 H CB 0.149 29.898 29.762 -0.023 0.000 1.410 319 H HN 0.176 nan 8.280 nan 0.000 0.528 320 R N 0.569 121.045 120.500 -0.039 0.000 2.115 320 R HA -0.069 4.270 4.340 -0.000 0.000 0.230 320 R C 2.405 178.577 176.300 -0.213 0.000 1.111 320 R CA 0.426 56.445 56.100 -0.136 0.000 0.976 320 R CB -0.862 29.324 30.300 -0.190 0.000 0.870 320 R HN 0.167 nan 8.270 nan 0.000 0.445 321 V N 0.700 120.444 119.914 -0.283 0.000 2.295 321 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 321 V C 2.551 178.548 176.094 -0.162 0.000 1.049 321 V CA 1.587 63.742 62.300 -0.241 0.000 1.024 321 V CB -0.446 31.257 31.823 -0.200 0.000 0.648 321 V HN 0.019 nan 8.190 nan 0.000 0.447 322 V N 0.113 119.932 119.914 -0.158 0.000 2.343 322 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 322 V C 2.250 178.279 176.094 -0.109 0.000 1.051 322 V CA 2.118 64.330 62.300 -0.147 0.000 1.036 322 V CB -0.704 30.995 31.823 -0.206 0.000 0.654 322 V HN 0.557 nan 8.190 nan 0.000 0.451 323 D N -0.219 120.124 120.400 -0.094 0.000 2.144 323 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 323 D C 1.922 178.197 176.300 -0.043 0.000 0.984 323 D CA 0.989 54.957 54.000 -0.053 0.000 0.834 323 D CB -0.203 40.569 40.800 -0.046 0.000 0.955 323 D HN 0.337 nan 8.370 nan 0.000 0.465 324 L N 0.878 122.049 121.223 -0.087 0.000 2.056 324 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 324 L C 2.121 178.954 176.870 -0.060 0.000 1.078 324 L CA 1.563 56.352 54.840 -0.085 0.000 0.749 324 L CB -0.833 41.142 42.059 -0.139 0.000 0.901 324 L HN -0.036 nan 8.230 nan 0.000 0.433 325 A N -0.487 122.281 122.820 -0.085 0.000 1.908 325 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 325 A C 2.422 179.969 177.584 -0.061 0.000 1.181 325 A CA 1.894 53.877 52.037 -0.089 0.000 0.627 325 A CB -1.129 17.811 19.000 -0.101 0.000 0.818 325 A HN 0.556 nan 8.150 nan 0.000 0.445 326 A N -1.955 120.842 122.820 -0.038 0.000 1.968 326 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 326 A C 2.109 179.705 177.584 0.021 0.000 1.169 326 A CA 1.501 53.527 52.037 -0.017 0.000 0.638 326 A CB -0.662 18.331 19.000 -0.012 0.000 0.812 326 A HN 0.737 nan 8.150 nan 0.000 0.446 327 Y N 0.089 120.335 120.300 -0.090 0.000 2.314 327 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 327 Y C 1.866 177.715 175.900 -0.084 0.000 1.129 327 Y CA 1.341 59.396 58.100 -0.075 0.000 1.201 327 Y CB -0.105 38.303 38.460 -0.086 0.000 0.999 327 Y HN 0.247 nan 8.280 nan 0.000 0.541 328 I N -0.114 120.391 120.570 -0.109 0.000 2.252 328 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 328 I C 2.640 178.705 176.117 -0.087 0.000 1.102 328 I CA 1.092 62.269 61.300 -0.205 0.000 1.385 328 I CB -0.635 37.219 38.000 -0.242 0.000 1.064 328 I HN 0.315 nan 8.210 nan 0.000 0.414 329 A N 0.716 123.489 122.820 -0.078 0.000 1.908 329 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 329 A C 2.462 180.007 177.584 -0.065 0.000 1.181 329 A CA 2.310 54.314 52.037 -0.055 0.000 0.627 329 A CB -0.887 18.081 19.000 -0.053 0.000 0.818 329 A HN 0.529 nan 8.150 nan 0.000 0.445 330 S N -1.138 114.499 115.700 -0.104 0.000 2.474 330 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 330 S C 1.503 176.022 174.600 -0.135 0.000 0.997 330 S CA 1.209 59.341 58.200 -0.113 0.000 0.949 330 S CB -0.109 63.017 63.200 -0.123 0.000 0.766 330 S HN 0.352 nan 8.310 nan 0.000 0.517 331 K N 1.530 121.837 120.400 -0.156 0.000 2.426 331 K HA 0.339 4.659 4.320 -0.000 0.000 0.193 331 K C 0.948 177.534 176.600 -0.024 0.000 1.028 331 K CA 0.518 56.746 56.287 -0.098 0.000 1.047 331 K CB -0.325 32.157 32.500 -0.031 0.000 0.821 331 K HN 0.618 nan 8.250 nan 0.000 0.513 332 G N 1.044 109.835 108.800 -0.014 0.000 3.444 332 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.685 332 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.685 332 G C -1.372 173.542 174.900 0.023 0.000 1.145 332 G CA -0.868 44.232 45.100 -0.001 0.000 0.973 332 G HN 0.016 nan 8.290 nan 0.000 0.525 333 L N 0.000 121.228 121.223 0.009 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.846 54.840 0.010 0.000 0.813 333 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502