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 3b2v_1_A DATA FIRST_RESID 239 DATA SEQUENCE TcPPLMLYNP TTYQMDVNPE GKYSFGATcV KKcPRNYVVT DHGScVRAcG DATA SEQUENCE ADSYEMEEDG VRKcKKcEGP cRKVcNGIGI GEFKDSLSIN ATNIKHFKNc DATA SEQUENCE TSISGDLHIL PVAFRGDSFT HTPPLDPQEL DILKTVKEIT GFLLIQAWPE DATA SEQUENCE NRTDLHAFEN LEIIRGRTKQ HGQFSLAVVS LNITSLGLRS LKEISDGDVI DATA SEQUENCE ISGNKNLcYA NTINWKKLFG TSGQKTKIIS NRGENScKAT GQVcHALcSP DATA SEQUENCE EGcWGPEPRD cVScRNVSRG REcVDKcNLL EGEPREFVEN SEcIQcHPEc DATA SEQUENCE LPQAMNITcT GRGPDNcIQc AHYIDGPHcV KTcPAGVMGE NNTLVWKYAD DATA SEQUENCE AGHVcHLcHP NcTYGcTGPG LEGcP 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 239 T HA 0.000 nan 4.350 nan 0.000 0.228 239 T C 0.000 174.704 174.700 0.007 0.000 1.109 239 T CA 0.000 62.104 62.100 0.007 0.000 1.349 239 T CB 0.000 68.873 68.868 0.008 0.000 0.612 240 c N 1.106 119.710 118.600 0.006 0.000 2.560 240 c HA 0.848 5.418 4.570 0.000 0.000 0.334 240 c C -2.177 171.917 174.090 0.008 0.000 1.404 240 c CA -1.691 54.642 56.329 0.007 0.000 2.410 240 c CB -0.516 41.997 42.510 0.005 0.000 2.268 240 c HN 0.678 nan 8.230 nan 0.000 0.673 241 P HA 0.368 nan 4.420 nan 0.000 0.286 241 P C -2.540 174.764 177.300 0.007 0.000 1.269 241 P CA -0.941 62.165 63.100 0.010 0.000 0.787 241 P CB 0.364 32.072 31.700 0.012 0.000 0.920 242 P HA 0.185 nan 4.420 nan 0.000 0.276 242 P C 1.167 178.469 177.300 0.002 0.000 1.244 242 P CA 0.047 63.150 63.100 0.004 0.000 0.801 242 P CB 0.341 32.044 31.700 0.005 0.000 1.006 243 L N -1.285 119.937 121.223 -0.001 0.000 5.531 243 L HA -0.300 4.040 4.340 0.000 0.000 0.053 243 L C 1.846 178.714 176.870 -0.003 0.000 2.831 243 L CA 4.435 59.272 54.840 -0.004 0.000 1.552 243 L CB -2.917 39.137 42.059 -0.008 0.000 2.889 243 L HN 0.679 nan 8.230 nan 0.000 0.964 244 M N -2.303 117.294 119.600 -0.005 0.000 2.586 244 M HA 1.200 5.681 4.480 0.000 0.000 0.150 244 M C 1.601 177.908 176.300 0.012 0.000 1.550 244 M CA 2.837 58.137 55.300 0.000 0.000 1.553 244 M CB -0.673 nan 32.600 nan 0.000 0.785 244 M HN 3.061 nan 8.290 nan 0.000 0.609 245 L N -1.752 119.484 121.223 0.021 0.000 3.089 245 L HA 0.503 4.843 4.340 0.000 0.000 0.235 245 L C -0.294 176.636 176.870 0.101 0.000 0.991 245 L CA -0.603 54.269 54.840 0.053 0.000 1.052 245 L CB -0.578 41.512 42.059 0.051 0.000 1.489 245 L HN 1.417 nan 8.230 nan 0.000 0.414 246 Y N 2.998 123.289 120.300 -0.015 0.000 2.833 246 Y HA 0.177 4.727 4.550 0.000 0.000 0.391 246 Y C 1.068 176.950 175.900 -0.030 0.000 1.389 246 Y CA 1.010 59.100 58.100 -0.016 0.000 1.817 246 Y CB 0.181 38.644 38.460 0.005 0.000 1.258 246 Y HN 0.961 nan 8.280 nan 0.000 0.488 247 N N 7.883 126.735 118.700 0.253 0.000 2.514 247 N HA 0.224 4.964 4.740 0.000 0.000 0.277 247 N C -2.795 172.821 175.510 0.177 0.000 1.126 247 N CA -2.305 50.827 53.050 0.136 0.000 0.978 247 N CB 1.031 39.506 38.487 -0.019 0.000 1.106 247 N HN 0.222 nan 8.380 nan 0.000 0.461 248 P HA 0.301 nan 4.420 nan 0.000 0.208 248 P C -0.706 176.347 177.300 -0.412 0.000 1.863 248 P CA -0.156 62.921 63.100 -0.038 0.000 1.037 248 P CB 0.681 32.440 31.700 0.098 0.000 1.881 249 T N -1.812 112.311 114.554 -0.719 0.000 3.434 249 T HA -0.008 4.342 4.350 0.000 0.000 0.279 249 T C 1.647 175.836 174.700 -0.850 0.000 0.955 249 T CA 0.957 62.625 62.100 -0.720 0.000 1.048 249 T CB -0.306 68.397 68.868 -0.276 0.000 1.186 249 T HN 0.246 nan 8.240 nan 0.000 0.485 250 T N 0.342 114.553 114.554 -0.572 0.000 2.698 250 T HA -0.046 4.304 4.350 0.000 0.000 0.260 250 T C 0.508 174.867 174.700 -0.569 0.000 1.044 250 T CA 1.136 62.998 62.100 -0.397 0.000 1.149 250 T CB -0.706 68.007 68.868 -0.258 0.000 0.864 250 T HN 0.531 nan 8.240 nan 0.000 0.419 251 Y N 0.734 120.804 120.300 -0.384 0.000 3.402 251 Y HA 0.061 4.611 4.550 0.000 0.000 0.211 251 Y C 0.674 176.011 175.900 -0.937 0.000 1.681 251 Y CA 0.272 58.005 58.100 -0.611 0.000 1.562 251 Y CB -2.427 35.824 38.460 -0.349 0.000 1.579 251 Y HN 0.791 nan 8.280 nan 0.000 0.539 252 Q N -1.229 118.179 119.800 -0.653 0.000 4.079 252 Q HA 0.604 4.944 4.340 0.000 0.000 0.178 252 Q C 0.735 176.569 176.000 -0.276 0.000 0.810 252 Q CA 0.328 55.872 55.803 -0.432 0.000 0.819 252 Q CB -0.157 28.434 28.738 -0.245 0.000 1.558 252 Q HN 1.779 nan 8.270 nan 0.000 0.423 253 M N 0.120 119.540 119.600 -0.298 0.000 2.523 253 M HA -0.155 4.325 4.480 0.000 0.000 0.184 253 M C 0.280 176.540 176.300 -0.066 0.000 0.538 253 M CA 1.932 57.165 55.300 -0.112 0.000 0.466 253 M CB -2.340 30.224 32.600 -0.060 0.000 1.661 253 M HN 1.402 nan 8.290 nan 0.000 0.748 254 D N -2.100 118.246 120.400 -0.089 0.000 2.253 254 D HA 0.728 5.368 4.640 0.000 0.000 0.249 254 D C 0.726 177.002 176.300 -0.040 0.000 1.049 254 D CA 0.216 54.180 54.000 -0.060 0.000 0.929 254 D CB 1.634 42.390 40.800 -0.074 0.000 1.176 254 D HN 1.301 nan 8.370 nan 0.000 0.437 255 V N -1.840 118.057 119.914 -0.028 0.000 3.523 255 V HA 0.325 4.445 4.120 0.000 0.000 0.273 255 V C 0.451 176.536 176.094 -0.014 0.000 1.675 255 V CA 0.841 63.127 62.300 -0.022 0.000 1.079 255 V CB -0.822 30.987 31.823 -0.024 0.000 0.901 255 V HN 1.108 nan 8.190 nan 0.000 0.406 256 N N 0.520 119.212 118.700 -0.013 0.000 4.059 256 N HA 0.599 5.339 4.740 0.000 0.000 0.212 256 N C -2.449 173.056 175.510 -0.008 0.000 1.159 256 N CA 0.123 53.168 53.050 -0.009 0.000 0.967 256 N CB 1.101 39.583 38.487 -0.009 0.000 1.589 256 N HN 0.122 nan 8.380 nan 0.000 0.549 257 P HA 0.833 nan 4.420 nan 0.000 0.184 257 P C 0.845 178.145 177.300 -0.000 0.000 1.074 257 P CA 3.052 66.150 63.100 -0.003 0.000 0.790 257 P CB -0.093 31.605 31.700 -0.003 0.000 0.843 258 E N -1.173 119.028 120.200 0.000 0.000 2.460 258 E HA 0.072 4.422 4.350 0.000 0.000 0.267 258 E C 0.663 177.265 176.600 0.002 0.000 1.267 258 E CA 0.375 56.776 56.400 0.002 0.000 1.227 258 E CB -2.324 27.379 29.700 0.005 0.000 1.943 258 E HN 0.684 nan 8.360 nan 0.000 0.605 259 G N 0.498 109.299 108.800 0.003 0.000 2.507 259 G HA2 0.722 4.682 3.960 0.000 0.000 0.271 259 G HA3 0.722 4.682 3.960 0.000 0.000 0.271 259 G C 0.625 175.526 174.900 0.002 0.000 1.189 259 G CA 1.442 46.543 45.100 0.003 0.000 0.859 259 G HN 1.601 nan 8.290 nan 0.000 0.542 260 K N -1.470 118.931 120.400 0.002 0.000 2.894 260 K HA 0.790 5.110 4.320 0.000 0.000 0.325 260 K C 0.190 176.791 176.600 0.002 0.000 0.984 260 K CA 0.628 56.916 56.287 0.001 0.000 1.266 260 K CB -0.527 31.973 32.500 0.000 0.000 1.423 260 K HN 1.850 nan 8.250 nan 0.000 0.614 261 Y N -1.993 118.308 120.300 0.001 0.000 2.581 261 Y HA 0.728 5.278 4.550 0.000 0.000 0.345 261 Y C 0.188 176.089 175.900 0.002 0.000 1.036 261 Y CA -0.433 57.668 58.100 0.002 0.000 1.042 261 Y CB 1.587 40.048 38.460 0.001 0.000 1.289 261 Y HN 1.254 nan 8.280 nan 0.000 0.471 262 S N -1.027 114.674 115.700 0.003 0.000 2.622 262 S HA 0.555 5.025 4.470 0.000 0.000 0.275 262 S C -0.304 174.298 174.600 0.004 0.000 1.112 262 S CA 0.490 58.692 58.200 0.002 0.000 0.837 262 S CB -0.071 63.130 63.200 0.002 0.000 1.082 262 S HN 2.344 nan 8.310 nan 0.000 0.456 263 F N 0.052 120.004 119.950 0.003 0.000 2.752 263 F HA 0.522 5.049 4.527 0.000 0.000 0.310 263 F C 1.914 177.717 175.800 0.004 0.000 1.097 263 F CA 0.621 58.624 58.000 0.004 0.000 1.238 263 F CB -0.629 38.374 39.000 0.005 0.000 1.061 263 F HN 0.878 nan 8.300 nan 0.000 0.591 264 G N -0.266 108.535 108.800 0.003 0.000 2.843 264 G HA2 0.344 4.305 3.960 0.000 0.000 0.205 264 G HA3 0.344 4.305 3.960 0.000 0.000 0.205 264 G C 1.245 176.147 174.900 0.002 0.000 1.160 264 G CA 0.606 45.708 45.100 0.002 0.000 0.819 264 G HN 1.978 nan 8.290 nan 0.000 0.516 265 A N -1.405 121.417 122.820 0.003 0.000 2.822 265 A HA -0.112 4.208 4.320 0.000 0.000 0.287 265 A C 0.813 178.399 177.584 0.003 0.000 1.479 265 A CA 1.462 53.501 52.037 0.003 0.000 0.779 265 A CB -2.211 16.791 19.000 0.003 0.000 1.022 265 A HN 1.512 nan 8.150 nan 0.000 0.532 266 T N -1.151 113.404 114.554 0.002 0.000 3.313 266 T HA 0.348 4.698 4.350 0.000 0.000 0.333 266 T C -0.131 174.570 174.700 0.002 0.000 0.904 266 T CA 0.414 62.515 62.100 0.002 0.000 1.079 266 T CB -0.177 68.692 68.868 0.001 0.000 1.017 266 T HN 0.981 nan 8.240 nan 0.000 0.471 267 c N 5.942 124.543 118.600 0.002 0.000 3.062 267 c HA 0.326 4.896 4.570 0.000 0.000 0.403 267 c C 1.270 175.360 174.090 0.001 0.000 1.185 267 c CA 0.107 56.437 56.329 0.002 0.000 1.191 267 c CB -2.927 39.584 42.510 0.003 0.000 1.872 267 c HN 0.690 nan 8.230 nan 0.000 0.598 268 V N 1.825 121.739 119.914 0.001 0.000 6.568 268 V HA 0.938 5.058 4.120 0.000 0.000 0.285 268 V C 0.091 176.184 176.094 -0.000 0.000 1.659 268 V CA -0.310 61.990 62.300 0.000 0.000 0.618 268 V CB 0.668 32.491 31.823 -0.000 0.000 1.519 268 V HN 0.508 nan 8.190 nan 0.000 0.382 269 K N 0.287 120.687 120.400 -0.001 0.000 2.622 269 K HA 0.709 5.029 4.320 0.000 0.000 0.263 269 K C -1.273 175.325 176.600 -0.002 0.000 0.947 269 K CA -0.685 55.601 56.287 -0.002 0.000 0.885 269 K CB 1.450 33.948 32.500 -0.002 0.000 1.362 269 K HN 0.568 nan 8.250 nan 0.000 0.413 270 K N 1.416 121.814 120.400 -0.003 0.000 2.731 270 K HA 0.425 4.745 4.320 0.000 0.000 0.257 270 K C -0.814 175.784 176.600 -0.004 0.000 1.032 270 K CA -0.350 55.935 56.287 -0.003 0.000 0.983 270 K CB 1.095 33.593 32.500 -0.004 0.000 1.248 270 K HN 1.073 nan 8.250 nan 0.000 0.484 271 c N 2.662 121.260 118.600 -0.003 0.000 3.409 271 c HA -0.118 4.452 4.570 0.000 0.000 0.273 271 c C -2.191 171.897 174.090 -0.004 0.000 1.375 271 c CA -0.625 55.702 56.329 -0.003 0.000 2.175 271 c CB -2.114 40.394 42.510 -0.003 0.000 1.410 271 c HN 0.541 nan 8.230 nan 0.000 0.550 272 P HA 0.377 nan 4.420 nan 0.000 0.267 272 P C 0.970 178.267 177.300 -0.004 0.000 1.209 272 P CA 2.021 65.119 63.100 -0.004 0.000 0.763 272 P CB 0.444 32.142 31.700 -0.003 0.000 0.816 273 R N 2.328 122.825 120.500 -0.005 0.000 1.439 273 R HA -0.473 3.867 4.340 0.000 0.000 0.054 273 R C 1.935 178.233 176.300 -0.005 0.000 0.951 273 R CA 3.714 59.810 56.100 -0.005 0.000 1.466 273 R CB -3.319 26.978 30.300 -0.004 0.000 0.473 273 R HN 0.585 nan 8.270 nan 0.000 0.556 274 N N -1.030 117.668 118.700 -0.004 0.000 2.058 274 N HA 0.218 4.958 4.740 0.000 0.000 0.200 274 N C 1.814 177.323 175.510 -0.003 0.000 1.033 274 N CA 4.327 57.375 53.050 -0.003 0.000 0.880 274 N CB -0.769 37.717 38.487 -0.002 0.000 1.069 274 N HN 2.427 nan 8.380 nan 0.000 0.461 275 Y N -1.319 118.979 120.300 -0.004 0.000 2.570 275 Y HA 0.688 5.238 4.550 0.000 0.000 0.345 275 Y C 0.840 176.737 175.900 -0.005 0.000 1.014 275 Y CA -0.779 57.319 58.100 -0.003 0.000 1.063 275 Y CB 0.691 39.150 38.460 -0.001 0.000 1.272 275 Y HN 0.864 nan 8.280 nan 0.000 0.477 276 V N -0.458 119.453 119.914 -0.005 0.000 3.871 276 V HA 0.881 5.001 4.120 0.000 0.000 0.274 276 V C -0.302 175.789 176.094 -0.005 0.000 1.104 276 V CA -0.791 61.504 62.300 -0.008 0.000 0.852 276 V CB 0.816 32.635 31.823 -0.008 0.000 1.222 276 V HN 1.276 nan 8.190 nan 0.000 0.420 277 V N -0.460 119.451 119.914 -0.005 0.000 2.653 277 V HA 0.337 4.457 4.120 0.000 0.000 0.298 277 V C -0.154 175.942 176.094 0.004 0.000 1.097 277 V CA -0.186 62.114 62.300 -0.001 0.000 0.908 277 V CB 1.345 33.165 31.823 -0.005 0.000 1.024 277 V HN 1.008 nan 8.190 nan 0.000 0.435 278 T N 3.180 117.739 114.554 0.008 0.000 2.799 278 T HA 0.072 4.422 4.350 0.000 0.000 0.296 278 T C 1.160 175.869 174.700 0.014 0.000 0.947 278 T CA 0.678 62.786 62.100 0.014 0.000 1.141 278 T CB 0.521 69.399 68.868 0.016 0.000 0.891 278 T HN 1.034 nan 8.240 nan 0.000 0.533 279 D N 3.150 123.562 120.400 0.020 0.000 6.734 279 D HA -0.354 4.286 4.640 0.000 0.000 0.249 279 D C 1.440 177.750 176.300 0.018 0.000 1.914 279 D CA 2.784 56.798 54.000 0.023 0.000 0.743 279 D CB -0.320 40.499 40.800 0.032 0.000 0.703 279 D HN 0.926 nan 8.370 nan 0.000 0.928 280 H N -1.733 117.347 119.070 0.016 0.000 2.669 280 H HA 0.557 5.113 4.556 0.000 0.000 0.297 280 H C 1.653 176.987 175.328 0.011 0.000 1.071 280 H CA 1.000 57.056 56.048 0.014 0.000 1.182 280 H CB -1.052 28.719 29.762 0.014 0.000 1.343 280 H HN 0.760 nan 8.280 nan 0.000 0.582 281 G N 0.177 108.983 108.800 0.010 0.000 2.225 281 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 281 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 281 G C 0.923 175.827 174.900 0.006 0.000 1.024 281 G CA 0.962 46.067 45.100 0.007 0.000 0.784 281 G HN 0.860 nan 8.290 nan 0.000 0.507 282 S N -1.604 114.101 115.700 0.007 0.000 2.380 282 S HA 0.548 5.018 4.470 0.000 0.000 0.168 282 S C 0.902 175.504 174.600 0.004 0.000 1.296 282 S CA 0.486 58.689 58.200 0.006 0.000 2.072 282 S CB 0.744 63.949 63.200 0.008 0.000 0.456 282 S HN 1.561 nan 8.310 nan 0.000 0.388 283 c N 1.406 120.008 118.600 0.004 0.000 2.458 283 c HA 0.297 4.867 4.570 0.000 0.000 0.375 283 c C 0.005 174.097 174.090 0.003 0.000 0.761 283 c CA -0.350 55.981 56.329 0.002 0.000 1.125 283 c CB -1.554 40.957 42.510 0.001 0.000 1.392 283 c HN 0.674 nan 8.230 nan 0.000 0.565 284 V N 1.904 121.821 119.914 0.004 0.000 4.735 284 V HA 1.034 5.154 4.120 0.000 0.000 0.274 284 V C 0.305 176.401 176.094 0.003 0.000 1.331 284 V CA 0.557 62.859 62.300 0.005 0.000 0.760 284 V CB 0.879 32.706 31.823 0.008 0.000 1.280 284 V HN 1.517 nan 8.190 nan 0.000 0.416 285 R N -1.365 119.138 120.500 0.005 0.000 2.579 285 R HA 0.863 5.204 4.340 0.000 0.000 0.260 285 R C 0.066 176.370 176.300 0.006 0.000 1.103 285 R CA 0.098 56.200 56.100 0.004 0.000 0.942 285 R CB 0.227 30.529 30.300 0.003 0.000 1.251 285 R HN 2.816 nan 8.270 nan 0.000 0.450 286 A N 0.112 122.935 122.820 0.006 0.000 2.423 286 A HA 0.007 4.327 4.320 0.000 0.000 0.682 286 A C 0.340 177.932 177.584 0.014 0.000 0.145 286 A CA 0.200 52.242 52.037 0.010 0.000 0.058 286 A CB -1.536 17.469 19.000 0.010 0.000 3.950 286 A HN 2.142 nan 8.150 nan 0.000 0.545 287 c N 3.256 121.868 118.600 0.019 0.000 2.499 287 c HA 0.531 5.102 4.570 0.000 0.000 0.386 287 c C 1.729 175.842 174.090 0.037 0.000 1.293 287 c CA 0.489 56.836 56.329 0.029 0.000 1.884 287 c CB -0.353 42.178 42.510 0.034 0.000 2.509 287 c HN 2.033 nan 8.230 nan 0.000 0.566 288 G N 5.068 113.890 108.800 0.037 0.000 2.198 288 G HA2 0.317 4.277 3.960 0.000 0.000 0.280 288 G HA3 0.317 4.277 3.960 0.000 0.000 0.280 288 G C 0.647 175.570 174.900 0.038 0.000 0.954 288 G CA 0.420 45.540 45.100 0.034 0.000 1.281 288 G HN 1.345 nan 8.290 nan 0.000 0.373 289 A N 3.817 126.655 122.820 0.030 0.000 2.572 289 A HA 0.317 4.637 4.320 0.000 0.000 0.256 289 A C 1.018 178.613 177.584 0.019 0.000 1.041 289 A CA 0.851 52.903 52.037 0.026 0.000 0.790 289 A CB -0.142 18.869 19.000 0.018 0.000 0.947 289 A HN 1.642 nan 8.150 nan 0.000 0.518 290 D N 1.845 122.254 120.400 0.015 0.000 4.066 290 D HA -0.113 4.527 4.640 0.000 0.000 0.224 290 D C 0.193 176.507 176.300 0.024 0.000 1.024 290 D CA 1.403 55.405 54.000 0.003 0.000 1.202 290 D CB -0.798 39.994 40.800 -0.012 0.000 0.747 290 D HN 0.926 nan 8.370 nan 0.000 0.377 291 S N 3.064 118.796 115.700 0.053 0.000 2.810 291 S HA 0.715 5.185 4.470 0.000 0.000 0.315 291 S C 0.268 175.009 174.600 0.234 0.000 1.138 291 S CA -0.859 57.383 58.200 0.071 0.000 0.889 291 S CB 0.594 63.803 63.200 0.015 0.000 1.236 291 S HN 0.575 nan 8.310 nan 0.000 0.548 292 Y N -0.112 120.187 120.300 -0.001 0.000 2.335 292 Y HA 0.478 5.028 4.550 0.000 0.000 0.348 292 Y C 0.638 176.537 175.900 -0.001 0.000 1.280 292 Y CA -1.110 56.989 58.100 -0.001 0.000 1.504 292 Y CB 0.198 38.657 38.460 -0.002 0.000 1.366 292 Y HN 0.809 nan 8.280 nan 0.000 0.621 293 E N 1.539 121.733 120.200 -0.011 0.000 2.622 293 E HA 0.457 4.807 4.350 0.000 0.000 0.255 293 E C -0.754 175.627 176.600 -0.366 0.000 1.313 293 E CA -0.835 55.476 56.400 -0.150 0.000 1.011 293 E CB 0.916 30.579 29.700 -0.062 0.000 1.173 293 E HN 0.751 nan 8.360 nan 0.000 0.601 294 M N 0.900 120.352 119.600 -0.247 0.000 2.868 294 M HA 0.063 4.543 4.480 0.000 0.000 0.252 294 M C -2.140 174.075 176.300 -0.141 0.000 0.874 294 M CA -0.171 54.980 55.300 -0.248 0.000 0.827 294 M CB 1.233 33.609 32.600 -0.373 0.000 1.697 294 M HN 0.637 nan 8.290 nan 0.000 0.585 295 E N 3.133 123.272 120.200 -0.103 0.000 3.898 295 E HA 0.220 4.570 4.350 0.000 0.000 0.219 295 E C -0.945 175.624 176.600 -0.053 0.000 1.207 295 E CA -0.263 56.097 56.400 -0.067 0.000 1.240 295 E CB 0.780 30.449 29.700 -0.051 0.000 1.239 295 E HN 0.633 nan 8.360 nan 0.000 0.422 296 E N 1.436 121.604 120.200 -0.054 0.000 2.376 296 E HA -0.007 4.343 4.350 0.000 0.000 0.266 296 E C -0.390 176.193 176.600 -0.028 0.000 1.009 296 E CA -0.329 56.049 56.400 -0.037 0.000 0.902 296 E CB 0.395 30.075 29.700 -0.033 0.000 0.972 296 E HN 0.121 nan 8.360 nan 0.000 0.439 297 D N 2.793 123.180 120.400 -0.022 0.000 2.689 297 D HA -0.206 4.434 4.640 0.000 0.000 0.237 297 D C 0.999 177.288 176.300 -0.018 0.000 1.148 297 D CA 1.486 55.475 54.000 -0.017 0.000 0.656 297 D CB -1.393 39.398 40.800 -0.015 0.000 1.050 297 D HN 1.025 nan 8.370 nan 0.000 0.426 298 G N -1.806 106.982 108.800 -0.020 0.000 2.216 298 G HA2 -0.352 3.608 3.960 0.000 0.000 0.269 298 G HA3 -0.352 3.608 3.960 0.000 0.000 0.269 298 G C 0.496 175.384 174.900 -0.020 0.000 0.981 298 G CA 0.716 45.805 45.100 -0.019 0.000 0.658 298 G HN 0.593 nan 8.290 nan 0.000 0.539 299 V N 0.022 119.923 119.914 -0.022 0.000 2.513 299 V HA 0.496 4.616 4.120 0.000 0.000 0.299 299 V C 0.914 176.990 176.094 -0.031 0.000 1.035 299 V CA -0.791 61.495 62.300 -0.022 0.000 0.889 299 V CB 1.746 33.558 31.823 -0.018 0.000 0.988 299 V HN 0.286 nan 8.190 nan 0.000 0.440 300 R N 2.742 123.224 120.500 -0.030 0.000 4.141 300 R HA 0.333 4.673 4.340 0.000 0.000 0.281 300 R C 0.639 176.913 176.300 -0.044 0.000 1.608 300 R CA -0.212 55.864 56.100 -0.040 0.000 1.426 300 R CB 0.014 30.295 30.300 -0.031 0.000 1.432 300 R HN 0.758 nan 8.270 nan 0.000 0.708 301 K N 0.444 120.815 120.400 -0.047 0.000 2.185 301 K HA 0.068 4.388 4.320 0.000 0.000 0.245 301 K C 0.129 176.688 176.600 -0.068 0.000 1.035 301 K CA 0.076 56.337 56.287 -0.044 0.000 0.847 301 K CB 0.464 32.941 32.500 -0.037 0.000 1.056 301 K HN 0.494 nan 8.250 nan 0.000 0.518 302 c N 0.660 119.233 118.600 -0.045 0.000 3.277 302 c HA 0.646 5.216 4.570 0.000 0.000 0.352 302 c C 0.130 174.248 174.090 0.047 0.000 0.998 302 c CA 0.049 56.364 56.329 -0.024 0.000 1.303 302 c CB -0.648 41.865 42.510 0.005 0.000 1.698 302 c HN 1.232 nan 8.230 nan 0.000 0.574 303 K N 1.808 122.264 120.400 0.094 0.000 2.267 303 K HA 0.943 5.263 4.320 0.000 0.000 0.236 303 K C 0.273 177.063 176.600 0.316 0.000 1.030 303 K CA 0.201 56.607 56.287 0.198 0.000 0.930 303 K CB 0.285 32.883 32.500 0.164 0.000 1.182 303 K HN 1.111 nan 8.250 nan 0.000 0.474 304 K N -0.005 120.501 120.400 0.177 0.000 2.339 304 K HA 0.355 4.675 4.320 0.000 0.000 0.286 304 K C 1.172 177.741 176.600 -0.050 0.000 1.050 304 K CA 0.181 56.505 56.287 0.063 0.000 0.956 304 K CB -0.454 32.066 32.500 0.034 0.000 0.990 304 K HN 0.693 nan 8.250 nan 0.000 0.475 305 c N 1.533 120.031 118.600 -0.171 0.000 2.419 305 c HA -0.044 4.526 4.570 0.000 0.000 0.281 305 c C 1.084 175.037 174.090 -0.230 0.000 1.336 305 c CA 0.850 56.970 56.329 -0.349 0.000 1.770 305 c CB -0.853 41.498 42.510 -0.265 0.000 1.929 305 c HN 1.109 nan 8.230 nan 0.000 0.509 306 E N 0.346 120.474 120.200 -0.120 0.000 2.235 306 E HA -0.001 4.349 4.350 0.000 0.000 0.176 306 E C -0.115 176.434 176.600 -0.084 0.000 1.687 306 E CA 0.974 57.328 56.400 -0.077 0.000 0.617 306 E CB -1.356 28.316 29.700 -0.047 0.000 1.030 306 E HN 0.844 nan 8.360 nan 0.000 0.307 307 G N 3.897 112.652 108.800 -0.075 0.000 2.681 307 G HA2 0.293 4.253 3.960 0.000 0.000 0.210 307 G HA3 0.293 4.253 3.960 0.000 0.000 0.210 307 G C -2.145 172.727 174.900 -0.048 0.000 3.399 307 G CA -0.471 44.590 45.100 -0.066 0.000 0.649 307 G HN 0.434 nan 8.290 nan 0.000 0.428 308 P HA 0.071 nan 4.420 nan 0.000 0.267 308 P C 0.947 178.198 177.300 -0.081 0.000 1.145 308 P CA -0.091 62.977 63.100 -0.054 0.000 0.753 308 P CB 0.373 32.046 31.700 -0.046 0.000 0.748 309 c N 2.315 120.865 118.600 -0.083 0.000 2.641 309 c HA 0.637 5.207 4.570 0.000 0.000 0.318 309 c C 1.078 175.114 174.090 -0.091 0.000 1.490 309 c CA 0.112 56.372 56.329 -0.116 0.000 2.260 309 c CB -0.028 42.425 42.510 -0.095 0.000 2.103 309 c HN 0.721 nan 8.230 nan 0.000 0.641 310 R N 0.855 121.302 120.500 -0.088 0.000 2.287 310 R HA 0.627 4.967 4.340 0.000 0.000 0.316 310 R C -0.255 176.027 176.300 -0.030 0.000 1.050 310 R CA 0.132 56.198 56.100 -0.056 0.000 0.983 310 R CB -0.345 29.924 30.300 -0.053 0.000 1.140 310 R HN 1.019 nan 8.270 nan 0.000 0.528 311 K N 1.413 121.799 120.400 -0.023 0.000 2.264 311 K HA 0.618 4.938 4.320 0.000 0.000 0.277 311 K C -0.228 176.362 176.600 -0.016 0.000 1.067 311 K CA -0.221 56.061 56.287 -0.008 0.000 0.900 311 K CB 1.336 33.840 32.500 0.007 0.000 1.124 311 K HN 0.833 nan 8.250 nan 0.000 0.469 312 V N 3.368 123.274 119.914 -0.013 0.000 2.498 312 V HA 0.472 4.593 4.120 0.000 0.000 0.279 312 V C -0.063 176.026 176.094 -0.009 0.000 1.048 312 V CA -0.463 61.823 62.300 -0.024 0.000 0.967 312 V CB 0.069 31.879 31.823 -0.022 0.000 0.988 312 V HN 1.022 nan 8.190 nan 0.000 0.473 313 c N 5.505 124.092 118.600 -0.022 0.000 2.668 313 c HA 0.707 5.277 4.570 0.000 0.000 0.355 313 c C 0.349 174.444 174.090 0.007 0.000 1.277 313 c CA -0.783 55.562 56.329 0.028 0.000 1.787 313 c CB 1.312 43.863 42.510 0.067 0.000 2.233 313 c HN 1.057 nan 8.230 nan 0.000 0.495 314 N N -0.658 118.085 118.700 0.072 0.000 3.550 314 N HA 0.724 5.464 4.740 0.000 0.000 0.357 314 N C 0.167 175.741 175.510 0.107 0.000 1.585 314 N CA -0.059 53.018 53.050 0.044 0.000 0.651 314 N CB 0.011 38.515 38.487 0.028 0.000 2.273 314 N HN 1.257 nan 8.380 nan 0.000 0.631 315 G N -0.741 108.102 108.800 0.072 0.000 2.804 315 G HA2 0.111 4.071 3.960 0.000 0.000 0.230 315 G HA3 0.111 4.071 3.960 0.000 0.000 0.230 315 G C 0.133 175.071 174.900 0.062 0.000 1.386 315 G CA -0.240 44.914 45.100 0.091 0.000 0.875 315 G HN 1.150 nan 8.290 nan 0.000 0.557 316 I N -0.016 120.593 120.570 0.065 0.000 2.938 316 I HA 0.674 4.844 4.170 0.000 0.000 0.285 316 I C 2.280 178.431 176.117 0.057 0.000 1.182 316 I CA 0.842 62.194 61.300 0.088 0.000 1.388 316 I CB -0.244 37.825 38.000 0.114 0.000 1.390 316 I HN 2.706 nan 8.210 nan 0.000 0.600 317 G N 2.015 110.851 108.800 0.059 0.000 2.142 317 G HA2 0.292 4.252 3.960 0.000 0.000 0.255 317 G HA3 0.292 4.252 3.960 0.000 0.000 0.255 317 G C -0.303 174.619 174.900 0.036 0.000 0.803 317 G CA 1.043 46.172 45.100 0.048 0.000 1.195 317 G HN 2.670 nan 8.290 nan 0.000 0.366 318 I N -0.457 120.127 120.570 0.024 0.000 2.740 318 I HA 1.080 5.250 4.170 0.000 0.000 0.303 318 I C 0.951 177.077 176.117 0.015 0.000 1.044 318 I CA -0.111 61.201 61.300 0.019 0.000 1.064 318 I CB 1.885 39.893 38.000 0.013 0.000 1.249 318 I HN 1.385 nan 8.210 nan 0.000 0.433 319 G N 0.262 109.064 108.800 0.004 0.000 3.206 319 G HA2 0.877 4.837 3.960 0.000 0.000 0.146 319 G HA3 0.877 4.837 3.960 0.000 0.000 0.146 319 G C 0.239 175.110 174.900 -0.049 0.000 1.214 319 G CA 2.059 47.148 45.100 -0.018 0.000 1.297 319 G HN 2.412 nan 8.290 nan 0.000 0.659 320 E N -3.252 116.886 120.200 -0.105 0.000 3.464 320 E HA 0.478 4.828 4.350 0.000 0.000 0.133 320 E C 1.900 178.409 176.600 -0.151 0.000 0.741 320 E CA 1.750 58.043 56.400 -0.178 0.000 2.992 320 E CB -1.986 27.670 29.700 -0.073 0.000 1.265 320 E HN 2.627 nan 8.360 nan 0.000 0.737 321 F N -1.115 118.832 119.950 -0.005 0.000 2.183 321 F HA 0.540 5.067 4.527 0.000 0.000 0.318 321 F C 0.744 176.549 175.800 0.008 0.000 1.222 321 F CA 1.925 59.932 58.000 0.012 0.000 0.912 321 F CB -1.859 37.165 39.000 0.040 0.000 4.135 321 F HN 3.213 nan 8.300 nan 0.000 0.137 322 K N 0.532 120.947 120.400 0.025 0.000 7.375 322 K HA 0.574 4.894 4.320 0.000 0.000 0.897 322 K C -0.384 176.239 176.600 0.039 0.000 1.123 322 K CA 0.691 56.993 56.287 0.025 0.000 0.886 322 K CB -1.278 31.231 32.500 0.016 0.000 1.256 322 K HN 2.991 nan 8.250 nan 0.000 0.546 323 D N 1.451 121.876 120.400 0.042 0.000 4.723 323 D HA 0.044 4.684 4.640 0.000 0.000 0.184 323 D C -0.200 176.132 176.300 0.054 0.000 1.137 323 D CA 2.279 56.310 54.000 0.051 0.000 0.724 323 D CB -0.331 40.495 40.800 0.044 0.000 1.242 323 D HN 1.668 nan 8.370 nan 0.000 0.678 324 S N 4.470 120.211 115.700 0.069 0.000 2.333 324 S HA 0.110 4.581 4.470 0.000 0.000 0.250 324 S C 0.756 175.411 174.600 0.091 0.000 0.959 324 S CA -1.089 57.151 58.200 0.068 0.000 1.037 324 S CB 0.684 63.919 63.200 0.057 0.000 1.215 324 S HN 0.283 nan 8.310 nan 0.000 0.410 325 L N 1.917 123.186 121.223 0.076 0.000 2.961 325 L HA -0.228 4.112 4.340 0.000 0.000 0.238 325 L C 2.162 179.112 176.870 0.135 0.000 2.072 325 L CA 2.518 57.403 54.840 0.076 0.000 1.090 325 L CB -1.777 40.316 42.059 0.055 0.000 1.564 325 L HN 1.063 nan 8.230 nan 0.000 0.429 326 S N -1.225 114.556 115.700 0.135 0.000 2.477 326 S HA 0.218 4.688 4.470 0.000 0.000 0.261 326 S C 1.493 176.182 174.600 0.149 0.000 1.197 326 S CA 0.273 58.591 58.200 0.196 0.000 1.015 326 S CB 0.217 63.529 63.200 0.186 0.000 1.077 326 S HN 0.285 nan 8.310 nan 0.000 0.505 327 I N 0.428 121.075 120.570 0.128 0.000 2.235 327 I HA 0.093 4.263 4.170 0.000 0.000 0.241 327 I C 0.552 176.661 176.117 -0.012 0.000 1.085 327 I CA 0.653 61.992 61.300 0.066 0.000 1.378 327 I CB -1.760 36.277 38.000 0.062 0.000 1.076 327 I HN 0.913 nan 8.210 nan 0.000 0.415 328 N N 1.317 119.990 118.700 -0.044 0.000 4.151 328 N HA -0.231 4.510 4.740 0.000 0.000 0.324 328 N C 0.026 175.450 175.510 -0.142 0.000 2.004 328 N CA 1.312 54.302 53.050 -0.100 0.000 3.129 328 N CB -0.482 37.973 38.487 -0.052 0.000 0.268 328 N HN 1.051 nan 8.380 nan 0.000 0.884 329 A N -0.764 121.951 122.820 -0.175 0.000 1.287 329 A HA -0.285 4.035 4.320 0.000 0.000 0.214 329 A C 1.844 179.352 177.584 -0.126 0.000 0.508 329 A CA 2.101 54.048 52.037 -0.150 0.000 1.100 329 A CB -2.363 16.573 19.000 -0.108 0.000 1.468 329 A HN 1.491 nan 8.150 nan 0.000 0.723 330 T N -0.282 114.204 114.554 -0.113 0.000 2.508 330 T HA 0.070 4.420 4.350 0.000 0.000 0.249 330 T C 1.526 176.113 174.700 -0.189 0.000 1.173 330 T CA 3.197 65.220 62.100 -0.128 0.000 1.275 330 T CB -0.256 68.551 68.868 -0.102 0.000 0.883 330 T HN 1.497 nan 8.240 nan 0.000 0.394 331 N N -1.426 117.121 118.700 -0.255 0.000 2.471 331 N HA -0.108 4.632 4.740 0.000 0.000 0.314 331 N C 1.285 176.572 175.510 -0.372 0.000 1.360 331 N CA 0.755 53.643 53.050 -0.270 0.000 2.597 331 N CB -1.090 37.304 38.487 -0.154 0.000 1.947 331 N HN 0.342 nan 8.380 nan 0.000 1.154 332 I N 2.954 123.332 120.570 -0.319 0.000 2.399 332 I HA -0.161 4.009 4.170 0.000 0.000 0.254 332 I C 2.523 178.454 176.117 -0.311 0.000 1.146 332 I CA 2.809 63.919 61.300 -0.316 0.000 1.412 332 I CB -0.266 37.626 38.000 -0.179 0.000 1.076 332 I HN 0.467 nan 8.210 nan 0.000 0.432 333 K N -0.658 119.560 120.400 -0.305 0.000 2.097 333 K HA -0.196 4.124 4.320 0.000 0.000 0.206 333 K C 1.837 178.291 176.600 -0.243 0.000 1.049 333 K CA 1.847 57.983 56.287 -0.252 0.000 0.933 333 K CB -1.503 30.820 32.500 -0.295 0.000 0.717 333 K HN 0.598 nan 8.250 nan 0.000 0.442 334 H N -1.085 117.801 119.070 -0.307 0.000 2.567 334 H HA 0.115 4.671 4.556 0.000 0.000 0.281 334 H C 0.754 175.963 175.328 -0.198 0.000 1.055 334 H CA 0.382 56.262 56.048 -0.280 0.000 1.185 334 H CB -0.553 29.027 29.762 -0.303 0.000 1.325 334 H HN 0.619 nan 8.280 nan 0.000 0.622 335 F N 0.316 120.309 119.950 0.071 0.000 2.680 335 F HA 0.119 4.646 4.527 -0.000 0.000 0.290 335 F C 1.690 177.503 175.800 0.021 0.000 1.114 335 F CA -0.188 57.838 58.000 0.042 0.000 1.333 335 F CB 0.421 39.440 39.000 0.031 0.000 1.091 335 F HN -0.095 nan 8.300 nan 0.000 0.606 336 K N 2.200 122.700 120.400 0.166 0.000 2.427 336 K HA -0.161 4.159 4.320 0.000 0.000 0.262 336 K C 0.393 177.049 176.600 0.093 0.000 1.094 336 K CA 1.021 57.364 56.287 0.094 0.000 1.184 336 K CB -1.512 31.013 32.500 0.043 0.000 0.796 336 K HN 0.573 nan 8.250 nan 0.000 0.491 337 N N -0.860 117.880 118.700 0.068 0.000 2.862 337 N HA -0.133 4.607 4.740 0.000 0.000 0.246 337 N C -0.916 174.616 175.510 0.036 0.000 1.111 337 N CA 0.778 53.851 53.050 0.038 0.000 0.688 337 N CB -2.154 36.350 38.487 0.027 0.000 1.018 337 N HN 0.684 nan 8.380 nan 0.000 0.556 338 c N 1.183 119.804 118.600 0.035 0.000 2.176 338 c HA 0.234 4.804 4.570 0.000 0.000 0.329 338 c C 2.310 176.367 174.090 -0.055 0.000 1.113 338 c CA -0.007 56.310 56.329 -0.020 0.000 1.562 338 c CB -0.155 42.292 42.510 -0.104 0.000 2.040 338 c HN 0.581 nan 8.230 nan 0.000 0.460 339 T N 2.182 116.708 114.554 -0.046 0.000 2.578 339 T HA -0.228 4.122 4.350 0.000 0.000 0.252 339 T C 0.718 175.372 174.700 -0.078 0.000 1.192 339 T CA 2.745 64.811 62.100 -0.057 0.000 1.143 339 T CB -0.051 68.787 68.868 -0.051 0.000 0.848 339 T HN 0.960 nan 8.240 nan 0.000 0.450 340 S N -1.004 114.639 115.700 -0.096 0.000 2.580 340 S HA 0.478 4.948 4.470 0.000 0.000 0.281 340 S C -1.464 173.057 174.600 -0.132 0.000 1.129 340 S CA -0.497 57.633 58.200 -0.116 0.000 0.862 340 S CB 0.992 64.140 63.200 -0.086 0.000 1.090 340 S HN 0.858 nan 8.310 nan 0.000 0.451 341 I N 1.594 122.064 120.570 -0.166 0.000 2.583 341 I HA 0.559 4.729 4.170 0.000 0.000 0.276 341 I C 0.086 176.111 176.117 -0.154 0.000 1.089 341 I CA -0.555 60.624 61.300 -0.202 0.000 1.103 341 I CB 1.445 39.213 38.000 -0.386 0.000 1.209 341 I HN 0.664 nan 8.210 nan 0.000 0.484 342 S N 4.440 120.081 115.700 -0.098 0.000 2.593 342 S HA 0.536 5.006 4.470 0.000 0.000 0.300 342 S C 0.714 175.258 174.600 -0.093 0.000 1.267 342 S CA 0.620 58.773 58.200 -0.078 0.000 1.065 342 S CB -0.083 63.089 63.200 -0.046 0.000 0.807 342 S HN 2.178 nan 8.310 nan 0.000 0.499 343 G N 3.421 112.156 108.800 -0.108 0.000 2.728 343 G HA2 -0.084 3.876 3.960 0.000 0.000 0.294 343 G HA3 -0.084 3.876 3.960 0.000 0.000 0.294 343 G C -0.812 173.932 174.900 -0.260 0.000 1.342 343 G CA -0.223 44.787 45.100 -0.151 0.000 0.866 343 G HN 0.930 nan 8.290 nan 0.000 0.534 344 D N -0.852 119.290 120.400 -0.430 0.000 2.478 344 D HA 0.652 5.292 4.640 0.000 0.000 0.269 344 D C 0.281 176.246 176.300 -0.559 0.000 1.232 344 D CA -0.012 53.535 54.000 -0.753 0.000 1.059 344 D CB 1.903 41.642 40.800 -1.768 0.000 1.104 344 D HN 0.834 nan 8.370 nan 0.000 0.566 345 L N -0.120 120.721 121.223 -0.637 0.000 2.676 345 L HA 0.163 4.503 4.340 0.000 0.000 0.262 345 L C -1.899 174.847 176.870 -0.207 0.000 0.932 345 L CA -0.464 54.198 54.840 -0.297 0.000 0.932 345 L CB 1.644 43.658 42.059 -0.074 0.000 1.355 345 L HN 0.336 nan 8.230 nan 0.000 0.421 346 H N 6.581 125.756 119.070 0.175 0.000 2.685 346 H HA 0.424 4.980 4.556 0.000 0.000 0.307 346 H C -0.694 174.787 175.328 0.255 0.000 1.017 346 H CA -0.660 55.523 56.048 0.224 0.000 1.237 346 H CB 1.487 31.358 29.762 0.182 0.000 1.409 346 H HN 0.383 nan 8.280 nan 0.000 0.488 347 I N 4.008 124.839 120.570 0.434 0.000 2.227 347 I HA 0.099 4.269 4.170 0.000 0.000 0.297 347 I C 1.018 177.386 176.117 0.418 0.000 1.173 347 I CA 0.148 61.715 61.300 0.445 0.000 1.356 347 I CB -0.551 37.803 38.000 0.590 0.000 1.485 347 I HN 0.293 nan 8.210 nan 0.000 0.604 348 L N 6.848 128.271 121.223 0.333 0.000 2.431 348 L HA 0.762 5.102 4.340 0.000 0.000 0.260 348 L C -1.652 175.385 176.870 0.278 0.000 1.098 348 L CA -1.153 53.831 54.840 0.239 0.000 0.800 348 L CB -0.041 42.106 42.059 0.146 0.000 1.210 348 L HN 0.382 nan 8.230 nan 0.000 0.465 349 P HA 0.194 nan 4.420 nan 0.000 0.259 349 P C 0.748 178.149 177.300 0.167 0.000 1.233 349 P CA 0.933 64.140 63.100 0.178 0.000 0.827 349 P CB 0.058 31.788 31.700 0.051 0.000 1.154 350 V N 0.028 120.016 119.914 0.124 0.000 2.359 350 V HA 0.260 4.380 4.120 0.000 0.000 0.283 350 V C 1.333 177.503 176.094 0.128 0.000 1.732 350 V CA 1.474 63.834 62.300 0.100 0.000 1.675 350 V CB -1.675 30.190 31.823 0.070 0.000 1.395 350 V HN 0.242 nan 8.190 nan 0.000 0.465 351 A N 0.100 123.039 122.820 0.198 0.000 1.748 351 A HA 0.422 4.742 4.320 0.000 0.000 0.171 351 A C 1.040 178.729 177.584 0.175 0.000 1.736 351 A CA 0.817 52.988 52.037 0.224 0.000 1.179 351 A CB -0.031 19.239 19.000 0.451 0.000 0.961 351 A HN 0.469 nan 8.150 nan 0.000 0.653 352 F N 0.903 120.852 119.950 -0.002 0.000 2.789 352 F HA 0.331 4.858 4.527 0.000 0.000 0.300 352 F C 1.994 177.781 175.800 -0.021 0.000 1.132 352 F CA 0.482 58.467 58.000 -0.025 0.000 1.404 352 F CB -0.356 38.616 39.000 -0.046 0.000 1.114 352 F HN 0.192 nan 8.300 nan 0.000 0.584 353 R N 0.817 121.437 120.500 0.201 0.000 2.090 353 R HA 0.248 4.589 4.340 0.000 0.000 0.228 353 R C 0.630 176.968 176.300 0.064 0.000 1.110 353 R CA 0.959 57.120 56.100 0.101 0.000 0.973 353 R CB -0.301 30.044 30.300 0.076 0.000 0.869 353 R HN 0.299 nan 8.270 nan 0.000 0.440 354 G N 0.209 109.044 108.800 0.057 0.000 2.785 354 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 354 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 354 G C -1.579 173.331 174.900 0.017 0.000 1.155 354 G CA -0.292 44.822 45.100 0.023 0.000 0.760 354 G HN 0.280 nan 8.290 nan 0.000 0.624 355 D N 0.026 120.430 120.400 0.007 0.000 2.375 355 D HA 0.724 5.364 4.640 0.000 0.000 0.247 355 D C 1.349 177.629 176.300 -0.034 0.000 1.061 355 D CA 0.271 54.269 54.000 -0.004 0.000 0.834 355 D CB 1.792 42.598 40.800 0.010 0.000 1.247 355 D HN 0.564 nan 8.370 nan 0.000 0.489 356 S N 1.875 117.537 115.700 -0.064 0.000 2.431 356 S HA 0.023 4.493 4.470 0.000 0.000 0.210 356 S C 2.696 177.159 174.600 -0.228 0.000 1.013 356 S CA 0.657 58.776 58.200 -0.136 0.000 0.920 356 S CB -1.364 61.775 63.200 -0.102 0.000 0.882 356 S HN 0.581 nan 8.310 nan 0.000 0.567 357 F N 2.983 122.853 119.950 -0.134 0.000 2.061 357 F HA -0.258 4.269 4.527 0.000 0.000 0.282 357 F C 2.390 178.163 175.800 -0.044 0.000 1.023 357 F CA 2.257 60.209 58.000 -0.080 0.000 1.340 357 F CB -2.181 36.801 39.000 -0.029 0.000 1.039 357 F HN 0.817 nan 8.300 nan 0.000 0.491 358 T N -5.715 108.821 114.554 -0.031 0.000 3.399 358 T HA 0.409 4.759 4.350 0.000 0.000 0.305 358 T C -0.189 174.630 174.700 0.199 0.000 0.983 358 T CA 0.626 62.803 62.100 0.128 0.000 0.967 358 T CB -1.207 67.719 68.868 0.097 0.000 1.186 358 T HN 1.322 nan 8.240 nan 0.000 0.504 359 H N 0.482 119.550 119.070 -0.003 0.000 2.794 359 H HA -0.081 4.475 4.556 0.000 0.000 0.334 359 H C -0.656 174.663 175.328 -0.014 0.000 1.154 359 H CA 1.106 57.149 56.048 -0.008 0.000 1.129 359 H CB -2.209 27.547 29.762 -0.009 0.000 1.600 359 H HN 0.477 nan 8.280 nan 0.000 0.410 360 T N 2.171 116.753 114.554 0.046 0.000 3.355 360 T HA 0.269 4.619 4.350 0.000 0.000 0.324 360 T C -2.665 172.034 174.700 -0.001 0.000 0.932 360 T CA -1.152 60.961 62.100 0.022 0.000 1.032 360 T CB 2.522 71.402 68.868 0.020 0.000 1.027 360 T HN 0.091 nan 8.240 nan 0.000 0.456 361 P HA 0.275 nan 4.420 nan 0.000 0.272 361 P C -2.681 174.606 177.300 -0.022 0.000 1.223 361 P CA -1.578 61.512 63.100 -0.016 0.000 0.784 361 P CB -0.377 31.308 31.700 -0.025 0.000 0.923 362 P HA -0.029 nan 4.420 nan 0.000 0.265 362 P C 0.146 177.414 177.300 -0.053 0.000 1.187 362 P CA -0.124 62.975 63.100 -0.000 0.000 0.766 362 P CB 0.250 31.969 31.700 0.033 0.000 0.820 363 L N 2.956 124.103 121.223 -0.127 0.000 2.578 363 L HA 0.017 4.357 4.340 0.000 0.000 0.279 363 L C 0.297 177.060 176.870 -0.178 0.000 1.227 363 L CA 0.505 55.193 54.840 -0.253 0.000 0.900 363 L CB -0.775 40.924 42.059 -0.601 0.000 1.144 363 L HN 0.285 nan 8.230 nan 0.000 0.496 364 D N 6.717 127.025 120.400 -0.153 0.000 2.316 364 D HA 0.239 4.879 4.640 0.000 0.000 0.245 364 D C -1.827 174.404 176.300 -0.115 0.000 1.171 364 D CA -2.088 51.853 54.000 -0.097 0.000 0.856 364 D CB 1.470 42.224 40.800 -0.076 0.000 1.090 364 D HN 0.371 nan 8.370 nan 0.000 0.476 365 P HA -0.250 nan 4.420 nan 0.000 0.217 365 P C 1.161 178.408 177.300 -0.087 0.000 1.162 365 P CA 1.392 64.454 63.100 -0.062 0.000 0.901 365 P CB 0.174 31.865 31.700 -0.015 0.000 0.793 366 Q N 0.366 120.130 119.800 -0.059 0.000 1.850 366 Q HA -0.287 4.053 4.340 0.000 0.000 0.285 366 Q C 1.943 177.886 176.000 -0.096 0.000 1.057 366 Q CA 2.804 58.569 55.803 -0.063 0.000 0.892 366 Q CB -1.690 27.018 28.738 -0.049 0.000 1.003 366 Q HN 0.297 nan 8.270 nan 0.000 0.422 367 E N 0.145 120.287 120.200 -0.097 0.000 2.404 367 E HA -0.089 4.261 4.350 0.000 0.000 0.211 367 E C 1.334 177.857 176.600 -0.129 0.000 1.289 367 E CA 1.008 57.346 56.400 -0.104 0.000 1.015 367 E CB -1.342 28.294 29.700 -0.105 0.000 0.999 367 E HN 0.390 nan 8.360 nan 0.000 0.573 368 L N -1.097 120.033 121.223 -0.156 0.000 2.554 368 L HA 0.248 4.589 4.340 0.000 0.000 0.225 368 L C 2.051 178.814 176.870 -0.178 0.000 1.104 368 L CA 1.416 56.147 54.840 -0.182 0.000 0.866 368 L CB 0.320 42.229 42.059 -0.250 0.000 1.047 368 L HN 0.287 nan 8.230 nan 0.000 0.468 369 D N -0.134 120.156 120.400 -0.183 0.000 2.494 369 D HA 0.042 4.683 4.640 0.000 0.000 0.249 369 D C 1.806 178.060 176.300 -0.078 0.000 1.223 369 D CA 0.548 54.446 54.000 -0.169 0.000 0.865 369 D CB -0.906 39.792 40.800 -0.171 0.000 0.974 369 D HN 0.484 nan 8.370 nan 0.000 0.491 370 I N -1.557 118.989 120.570 -0.039 0.000 2.286 370 I HA -0.074 4.097 4.170 0.000 0.000 0.248 370 I C 2.046 178.191 176.117 0.047 0.000 1.115 370 I CA 1.274 62.586 61.300 0.020 0.000 1.392 370 I CB 0.388 38.430 38.000 0.071 0.000 1.065 370 I HN 0.434 nan 8.210 nan 0.000 0.418 371 L N -1.868 119.385 121.223 0.049 0.000 1.467 371 L HA -0.206 4.134 4.340 0.000 0.000 0.501 371 L C 1.497 178.402 176.870 0.058 0.000 0.763 371 L CA 0.490 55.367 54.840 0.062 0.000 2.595 371 L CB -0.803 41.282 42.059 0.042 0.000 1.071 371 L HN -0.054 nan 8.230 nan 0.000 0.597 372 K N -0.572 119.837 120.400 0.016 0.000 2.365 372 K HA -0.012 4.308 4.320 0.000 0.000 0.199 372 K C 1.496 178.101 176.600 0.009 0.000 1.045 372 K CA 1.399 57.698 56.287 0.021 0.000 0.962 372 K CB -0.387 32.108 32.500 -0.009 0.000 0.759 372 K HN 0.474 nan 8.250 nan 0.000 0.469 373 T N 1.379 115.935 114.554 0.005 0.000 2.822 373 T HA -0.087 4.263 4.350 0.000 0.000 0.270 373 T C 0.765 175.452 174.700 -0.020 0.000 1.064 373 T CA 0.499 62.595 62.100 -0.007 0.000 1.131 373 T CB -0.339 68.531 68.868 0.003 0.000 0.858 373 T HN -0.010 nan 8.240 nan 0.000 0.483 374 V N 3.289 123.195 119.914 -0.013 0.000 2.521 374 V HA 0.194 4.314 4.120 0.000 0.000 0.286 374 V C 1.141 177.213 176.094 -0.037 0.000 1.034 374 V CA 0.337 62.613 62.300 -0.041 0.000 1.045 374 V CB 1.049 32.858 31.823 -0.023 0.000 0.974 374 V HN 0.594 nan 8.190 nan 0.000 0.480 375 K N 3.624 123.985 120.400 -0.065 0.000 2.477 375 K HA 0.389 4.709 4.320 0.000 0.000 0.208 375 K C 0.197 176.741 176.600 -0.093 0.000 1.117 375 K CA -0.285 55.958 56.287 -0.075 0.000 1.039 375 K CB 1.176 33.638 32.500 -0.064 0.000 0.937 375 K HN 0.711 nan 8.250 nan 0.000 0.570 376 E N 1.161 121.299 120.200 -0.103 0.000 2.392 376 E HA 0.401 4.751 4.350 0.000 0.000 0.279 376 E C -1.667 174.858 176.600 -0.124 0.000 0.964 376 E CA -0.885 55.452 56.400 -0.105 0.000 0.777 376 E CB 1.945 31.599 29.700 -0.077 0.000 1.249 376 E HN 0.172 nan 8.360 nan 0.000 0.449 377 I N 3.098 123.598 120.570 -0.115 0.000 2.534 377 I HA 0.149 4.319 4.170 0.000 0.000 0.286 377 I C 0.816 176.887 176.117 -0.077 0.000 1.094 377 I CA -0.367 60.861 61.300 -0.121 0.000 1.055 377 I CB 2.204 40.110 38.000 -0.158 0.000 1.225 377 I HN 0.647 nan 8.210 nan 0.000 0.435 378 T N 3.276 117.784 114.554 -0.076 0.000 2.643 378 T HA -0.059 4.291 4.350 0.000 0.000 0.264 378 T C 1.455 176.141 174.700 -0.023 0.000 1.045 378 T CA 1.571 63.644 62.100 -0.044 0.000 1.155 378 T CB -0.123 68.713 68.868 -0.053 0.000 0.863 378 T HN 0.770 nan 8.240 nan 0.000 0.420 379 G N 1.772 110.532 108.800 -0.068 0.000 3.078 379 G HA2 0.442 4.402 3.960 0.000 0.000 0.163 379 G HA3 0.442 4.402 3.960 0.000 0.000 0.163 379 G C -0.171 174.753 174.900 0.040 0.000 1.894 379 G CA 0.141 45.205 45.100 -0.060 0.000 0.951 379 G HN 0.540 nan 8.290 nan 0.000 0.446 380 F N -2.235 117.687 119.950 -0.047 0.000 2.619 380 F HA 0.719 5.246 4.527 0.000 0.000 0.308 380 F C -1.332 174.423 175.800 -0.075 0.000 1.097 380 F CA -2.015 55.964 58.000 -0.036 0.000 0.953 380 F CB 1.072 40.088 39.000 0.028 0.000 1.287 380 F HN 0.366 nan 8.300 nan 0.000 0.446 381 L N 3.396 124.768 121.223 0.249 0.000 2.371 381 L HA 0.725 5.066 4.340 0.000 0.000 0.272 381 L C -1.067 175.996 176.870 0.321 0.000 1.124 381 L CA -0.497 54.433 54.840 0.150 0.000 0.816 381 L CB 1.218 43.216 42.059 -0.102 0.000 1.129 381 L HN 0.812 nan 8.230 nan 0.000 0.448 382 L N 6.218 127.636 121.223 0.324 0.000 2.666 382 L HA 0.484 4.824 4.340 0.000 0.000 0.258 382 L C -1.458 175.605 176.870 0.322 0.000 0.991 382 L CA 0.137 55.182 54.840 0.342 0.000 0.916 382 L CB 0.849 43.292 42.059 0.640 0.000 1.199 382 L HN 0.468 nan 8.230 nan 0.000 0.439 383 I N 3.894 124.597 120.570 0.221 0.000 2.359 383 I HA 0.368 4.538 4.170 0.000 0.000 0.284 383 I C 0.414 176.623 176.117 0.154 0.000 1.018 383 I CA -0.166 61.273 61.300 0.231 0.000 1.173 383 I CB 1.655 39.752 38.000 0.161 0.000 1.326 383 I HN 0.684 nan 8.210 nan 0.000 0.462 384 Q N 3.731 123.634 119.800 0.172 0.000 2.316 384 Q HA 0.372 4.713 4.340 0.000 0.000 0.235 384 Q C 0.468 176.539 176.000 0.118 0.000 0.863 384 Q CA -0.040 55.827 55.803 0.106 0.000 0.939 384 Q CB 1.452 30.233 28.738 0.071 0.000 1.108 384 Q HN 0.821 nan 8.270 nan 0.000 0.522 385 A N 0.397 123.332 122.820 0.193 0.000 2.337 385 A HA 0.689 5.009 4.320 0.000 0.000 0.331 385 A C -1.674 176.058 177.584 0.246 0.000 1.137 385 A CA -0.346 51.761 52.037 0.118 0.000 0.807 385 A CB 1.177 20.240 19.000 0.105 0.000 1.250 385 A HN 0.329 nan 8.150 nan 0.000 0.468 386 W N 2.663 123.769 121.300 -0.323 0.000 4.528 386 W HA 0.219 4.879 4.660 -0.000 0.000 0.243 386 W C -3.242 173.106 176.519 -0.285 0.000 1.346 386 W CA -0.926 56.294 57.345 -0.208 0.000 1.379 386 W CB 1.232 30.679 29.460 -0.021 0.000 1.097 386 W HN 0.624 nan 8.180 nan 0.000 0.528 387 P HA 0.055 nan 4.420 nan 0.000 0.276 387 P C 0.399 177.560 177.300 -0.231 0.000 1.253 387 P CA 0.634 63.469 63.100 -0.442 0.000 0.766 387 P CB 0.815 32.309 31.700 -0.344 0.000 0.845 388 E N 2.878 122.996 120.200 -0.137 0.000 2.445 388 E HA -0.067 4.284 4.350 0.000 0.000 0.189 388 E C 0.331 176.910 176.600 -0.034 0.000 1.069 388 E CA 0.006 56.375 56.400 -0.051 0.000 0.871 388 E CB -0.355 29.323 29.700 -0.036 0.000 0.991 388 E HN 0.394 nan 8.360 nan 0.000 0.481 389 N N 0.839 119.506 118.700 -0.055 0.000 2.235 389 N HA -0.004 4.736 4.740 0.000 0.000 0.209 389 N C 0.499 175.988 175.510 -0.036 0.000 1.122 389 N CA -0.109 52.922 53.050 -0.032 0.000 0.845 389 N CB -0.204 38.266 38.487 -0.028 0.000 1.004 389 N HN 0.137 nan 8.380 nan 0.000 0.499 390 R N -0.431 120.032 120.500 -0.062 0.000 2.541 390 R HA 0.546 4.886 4.340 0.000 0.000 0.263 390 R C 0.798 177.120 176.300 0.036 0.000 1.112 390 R CA 0.303 56.363 56.100 -0.066 0.000 1.170 390 R CB -0.465 29.714 30.300 -0.202 0.000 1.167 390 R HN 0.275 nan 8.270 nan 0.000 0.582 391 T N -1.633 112.955 114.554 0.055 0.000 3.177 391 T HA 0.156 4.506 4.350 0.000 0.000 0.267 391 T C -1.154 173.606 174.700 0.099 0.000 0.858 391 T CA 0.731 62.879 62.100 0.079 0.000 0.846 391 T CB 0.063 68.968 68.868 0.060 0.000 1.256 391 T HN 0.912 nan 8.240 nan 0.000 0.601 392 D N -0.157 120.297 120.400 0.090 0.000 2.664 392 D HA 0.348 4.988 4.640 0.000 0.000 0.292 392 D C -0.069 176.296 176.300 0.108 0.000 1.214 392 D CA -0.832 53.224 54.000 0.092 0.000 0.932 392 D CB 0.253 41.116 40.800 0.105 0.000 1.420 392 D HN 0.048 nan 8.370 nan 0.000 0.471 393 L N 1.707 122.938 121.223 0.014 0.000 2.922 393 L HA 0.095 4.435 4.340 0.000 0.000 0.244 393 L C 1.394 178.466 176.870 0.338 0.000 1.324 393 L CA -0.268 54.553 54.840 -0.032 0.000 1.172 393 L CB -1.309 40.653 42.059 -0.162 0.000 1.545 393 L HN 0.499 nan 8.230 nan 0.000 0.438 394 H N 0.882 120.088 119.070 0.226 0.000 2.272 394 H HA -0.297 4.260 4.556 0.000 0.000 0.289 394 H C 1.962 177.391 175.328 0.168 0.000 1.100 394 H CA 1.799 57.954 56.048 0.178 0.000 1.209 394 H CB -0.869 29.000 29.762 0.179 0.000 1.348 394 H HN 0.339 nan 8.280 nan 0.000 0.481 395 A N 1.226 124.155 122.820 0.181 0.000 1.972 395 A HA -0.044 4.276 4.320 0.000 0.000 0.219 395 A C 1.590 179.202 177.584 0.045 0.000 1.169 395 A CA 0.791 52.717 52.037 -0.185 0.000 0.635 395 A CB -1.159 17.693 19.000 -0.248 0.000 0.810 395 A HN 0.428 nan 8.150 nan 0.000 0.446 396 F N 0.589 120.623 119.950 0.141 0.000 2.661 396 F HA 0.138 4.665 4.527 0.000 0.000 0.356 396 F C 1.475 177.253 175.800 -0.038 0.000 1.244 396 F CA -0.045 57.964 58.000 0.016 0.000 1.290 396 F CB 0.328 39.305 39.000 -0.037 0.000 1.677 396 F HN 0.511 nan 8.300 nan 0.000 0.649 397 E N 0.038 120.317 120.200 0.132 0.000 2.601 397 E HA 0.030 4.380 4.350 0.000 0.000 0.219 397 E C -0.098 176.482 176.600 -0.034 0.000 0.964 397 E CA 0.153 56.563 56.400 0.017 0.000 1.050 397 E CB 0.112 29.829 29.700 0.028 0.000 1.068 397 E HN 0.499 nan 8.360 nan 0.000 0.496 398 N N 0.799 119.492 118.700 -0.011 0.000 2.210 398 N HA 0.185 4.925 4.740 0.000 0.000 0.203 398 N C 0.237 175.707 175.510 -0.066 0.000 1.175 398 N CA -0.269 52.756 53.050 -0.042 0.000 0.894 398 N CB 1.106 39.578 38.487 -0.025 0.000 1.041 398 N HN 0.112 nan 8.380 nan 0.000 0.506 399 L N 1.435 122.617 121.223 -0.068 0.000 2.534 399 L HA 0.038 4.378 4.340 0.000 0.000 0.271 399 L C 0.580 177.356 176.870 -0.157 0.000 1.178 399 L CA 0.422 55.188 54.840 -0.124 0.000 0.907 399 L CB 0.751 42.694 42.059 -0.193 0.000 1.164 399 L HN 0.163 nan 8.230 nan 0.000 0.482 400 E N 5.047 125.169 120.200 -0.130 0.000 2.307 400 E HA 0.256 4.606 4.350 0.000 0.000 0.195 400 E C -0.069 176.459 176.600 -0.121 0.000 0.975 400 E CA 0.276 56.603 56.400 -0.122 0.000 0.878 400 E CB 0.693 30.340 29.700 -0.088 0.000 0.845 400 E HN 0.710 nan 8.360 nan 0.000 0.488 401 I N 0.311 120.810 120.570 -0.118 0.000 2.692 401 I HA 0.310 4.480 4.170 0.000 0.000 0.293 401 I C -1.756 174.305 176.117 -0.094 0.000 1.200 401 I CA -0.792 60.452 61.300 -0.094 0.000 1.036 401 I CB 1.723 39.684 38.000 -0.065 0.000 1.258 401 I HN -0.151 nan 8.210 nan 0.000 0.421 402 I N 7.412 127.943 120.570 -0.064 0.000 2.502 402 I HA 0.388 4.558 4.170 0.000 0.000 0.276 402 I C 0.342 176.462 176.117 0.005 0.000 1.057 402 I CA -0.619 60.658 61.300 -0.038 0.000 1.163 402 I CB 0.687 38.675 38.000 -0.020 0.000 1.288 402 I HN 0.520 nan 8.210 nan 0.000 0.479 403 R N 2.559 123.058 120.500 -0.003 0.000 2.905 403 R HA 0.061 4.401 4.340 0.000 0.000 0.273 403 R C 1.487 177.817 176.300 0.051 0.000 1.033 403 R CA 0.836 56.946 56.100 0.018 0.000 1.182 403 R CB 0.309 30.610 30.300 0.002 0.000 1.097 403 R HN 0.761 nan 8.270 nan 0.000 0.504 404 G N 1.132 109.967 108.800 0.059 0.000 2.833 404 G HA2 -0.386 3.574 3.960 0.000 0.000 0.226 404 G HA3 -0.386 3.574 3.960 0.000 0.000 0.226 404 G C 1.330 176.296 174.900 0.109 0.000 1.228 404 G CA 1.815 46.963 45.100 0.080 0.000 0.779 404 G HN 0.663 nan 8.290 nan 0.000 0.651 405 R N -0.181 120.377 120.500 0.096 0.000 2.250 405 R HA 0.235 4.575 4.340 0.000 0.000 0.194 405 R C 0.678 177.032 176.300 0.091 0.000 0.927 405 R CA 1.308 57.448 56.100 0.067 0.000 1.052 405 R CB 0.389 30.711 30.300 0.036 0.000 1.055 405 R HN 0.538 nan 8.270 nan 0.000 0.537 406 T N -0.985 113.652 114.554 0.139 0.000 2.901 406 T HA 0.498 4.848 4.350 0.000 0.000 0.293 406 T C -1.258 173.714 174.700 0.452 0.000 1.084 406 T CA -1.087 61.145 62.100 0.219 0.000 1.008 406 T CB 2.150 71.123 68.868 0.174 0.000 1.170 406 T HN 0.180 nan 8.240 nan 0.000 0.509 407 K N -0.755 119.897 120.400 0.420 0.000 2.435 407 K HA 0.725 5.045 4.320 0.000 0.000 0.251 407 K C -0.596 175.871 176.600 -0.222 0.000 0.954 407 K CA -1.054 55.334 56.287 0.169 0.000 0.820 407 K CB 1.311 33.853 32.500 0.071 0.000 1.292 407 K HN 0.870 nan 8.250 nan 0.000 0.436 408 Q N 2.475 121.633 119.800 -1.070 0.000 2.307 408 Q HA 0.209 4.549 4.340 0.000 0.000 0.259 408 Q C -0.256 175.612 176.000 -0.220 0.000 0.998 408 Q CA 0.011 55.290 55.803 -0.873 0.000 0.923 408 Q CB -0.456 27.703 28.738 -0.965 0.000 1.196 408 Q HN 0.648 nan 8.270 nan 0.000 0.416 409 H N 0.623 119.691 119.070 -0.002 0.000 4.217 409 H HA -0.156 4.400 4.556 0.000 0.000 0.252 409 H C 1.494 176.855 175.328 0.056 0.000 0.576 409 H CA 1.255 57.341 56.048 0.064 0.000 0.700 409 H CB -0.745 29.074 29.762 0.095 0.000 1.103 409 H HN 1.076 nan 8.280 nan 0.000 0.295 410 G N 0.884 109.797 108.800 0.188 0.000 2.657 410 G HA2 -0.118 3.842 3.960 0.000 0.000 0.210 410 G HA3 -0.118 3.842 3.960 0.000 0.000 0.210 410 G C 0.559 175.480 174.900 0.035 0.000 1.145 410 G CA 1.342 46.501 45.100 0.098 0.000 0.776 410 G HN 0.687 nan 8.290 nan 0.000 0.540 411 Q N -1.164 118.641 119.800 0.009 0.000 2.340 411 Q HA 0.522 4.862 4.340 0.000 0.000 0.276 411 Q C -1.570 174.310 176.000 -0.201 0.000 1.048 411 Q CA -0.952 54.760 55.803 -0.152 0.000 0.832 411 Q CB 1.445 30.016 28.738 -0.279 0.000 1.373 411 Q HN 0.286 nan 8.270 nan 0.000 0.409 412 F N 1.391 121.317 119.950 -0.040 0.000 2.166 412 F HA -0.176 4.351 4.527 0.000 0.000 0.531 412 F C 0.411 176.111 175.800 -0.166 0.000 1.300 412 F CA 0.315 58.256 58.000 -0.098 0.000 1.700 412 F CB -0.880 38.026 39.000 -0.156 0.000 2.724 412 F HN 0.754 nan 8.300 nan 0.000 0.722 413 S N 1.257 117.059 115.700 0.170 0.000 2.506 413 S HA 0.346 4.816 4.470 0.000 0.000 0.230 413 S C -0.026 174.677 174.600 0.172 0.000 1.066 413 S CA 0.129 58.428 58.200 0.165 0.000 0.940 413 S CB 0.789 64.101 63.200 0.187 0.000 0.818 413 S HN 0.528 nan 8.310 nan 0.000 0.518 414 L N 1.905 123.227 121.223 0.164 0.000 2.296 414 L HA 0.857 5.198 4.340 0.000 0.000 0.286 414 L C -0.749 176.161 176.870 0.066 0.000 1.023 414 L CA -0.703 54.209 54.840 0.118 0.000 0.812 414 L CB 1.255 43.386 42.059 0.121 0.000 1.223 414 L HN 0.343 nan 8.230 nan 0.000 0.421 415 A N 4.283 127.109 122.820 0.010 0.000 2.422 415 A HA 0.787 5.107 4.320 0.000 0.000 0.302 415 A C -1.279 176.290 177.584 -0.026 0.000 1.041 415 A CA -0.475 51.517 52.037 -0.076 0.000 0.708 415 A CB 2.030 20.897 19.000 -0.221 0.000 1.257 415 A HN 0.621 nan 8.150 nan 0.000 0.414 416 V N 3.245 123.131 119.914 -0.045 0.000 2.464 416 V HA 0.143 4.263 4.120 0.000 0.000 0.255 416 V C -0.361 175.713 176.094 -0.034 0.000 0.946 416 V CA -0.279 62.010 62.300 -0.018 0.000 0.988 416 V CB 0.873 32.696 31.823 0.000 0.000 1.210 416 V HN 0.675 nan 8.190 nan 0.000 0.523 417 V N 1.901 121.789 119.914 -0.043 0.000 2.446 417 V HA 0.211 4.331 4.120 0.000 0.000 0.276 417 V C 1.174 177.259 176.094 -0.016 0.000 1.030 417 V CA 0.565 62.835 62.300 -0.051 0.000 1.033 417 V CB 1.111 32.895 31.823 -0.066 0.000 0.993 417 V HN 0.934 nan 8.190 nan 0.000 0.477 418 S N 4.666 120.356 115.700 -0.017 0.000 3.310 418 S HA -0.149 4.321 4.470 0.000 0.000 0.381 418 S C -0.319 174.289 174.600 0.013 0.000 0.908 418 S CA 0.364 58.561 58.200 -0.004 0.000 1.333 418 S CB -0.826 62.368 63.200 -0.009 0.000 0.931 418 S HN 0.517 nan 8.310 nan 0.000 0.570 419 L N 1.760 122.997 121.223 0.023 0.000 2.299 419 L HA 0.536 4.876 4.340 0.000 0.000 0.268 419 L C 1.486 178.387 176.870 0.051 0.000 1.012 419 L CA -0.799 54.073 54.840 0.053 0.000 0.816 419 L CB 0.731 42.827 42.059 0.062 0.000 1.355 419 L HN 0.397 nan 8.230 nan 0.000 0.457 420 N N -0.231 118.516 118.700 0.078 0.000 2.388 420 N HA 0.056 4.797 4.740 0.000 0.000 0.176 420 N C 0.473 176.021 175.510 0.065 0.000 1.062 420 N CA -0.138 52.945 53.050 0.056 0.000 0.895 420 N CB -0.070 38.440 38.487 0.038 0.000 1.018 420 N HN 0.462 nan 8.380 nan 0.000 0.456 421 I N -2.011 118.616 120.570 0.096 0.000 3.584 421 I HA 0.015 4.185 4.170 0.000 0.000 0.260 421 I C 1.178 177.342 176.117 0.077 0.000 1.324 421 I CA 0.491 61.848 61.300 0.095 0.000 1.251 421 I CB -0.087 37.973 38.000 0.100 0.000 1.388 421 I HN -0.133 nan 8.210 nan 0.000 0.665 422 T N -0.479 114.135 114.554 0.100 0.000 3.131 422 T HA 0.285 4.635 4.350 0.000 0.000 0.283 422 T C -0.315 174.504 174.700 0.198 0.000 0.906 422 T CA 0.450 62.614 62.100 0.107 0.000 0.882 422 T CB -0.342 68.581 68.868 0.092 0.000 1.208 422 T HN 1.072 nan 8.240 nan 0.000 0.561 423 S N 0.056 115.896 115.700 0.234 0.000 2.548 423 S HA 0.479 4.949 4.470 0.000 0.000 0.278 423 S C 0.530 175.279 174.600 0.248 0.000 1.150 423 S CA -0.797 57.612 58.200 0.349 0.000 0.907 423 S CB 0.903 64.288 63.200 0.310 0.000 1.108 423 S HN 0.102 nan 8.310 nan 0.000 0.459 424 L N 1.900 123.312 121.223 0.315 0.000 2.042 424 L HA 0.120 4.460 4.340 0.000 0.000 0.210 424 L C 2.103 179.055 176.870 0.137 0.000 1.076 424 L CA 1.713 56.707 54.840 0.257 0.000 0.749 424 L CB -0.855 41.472 42.059 0.446 0.000 0.893 424 L HN 1.312 nan 8.230 nan 0.000 0.432 425 G N -0.258 108.627 108.800 0.141 0.000 2.137 425 G HA2 -0.271 3.689 3.960 0.000 0.000 0.237 425 G HA3 -0.271 3.689 3.960 0.000 0.000 0.237 425 G C 0.230 175.028 174.900 -0.170 0.000 1.002 425 G CA -0.028 45.083 45.100 0.019 0.000 0.702 425 G HN 0.276 nan 8.290 nan 0.000 0.515 426 L N 0.142 121.066 121.223 -0.498 0.000 2.783 426 L HA 0.460 4.800 4.340 0.000 0.000 0.235 426 L C 2.117 178.200 176.870 -1.312 0.000 1.260 426 L CA 0.019 54.344 54.840 -0.858 0.000 1.184 426 L CB -0.021 41.444 42.059 -0.991 0.000 1.472 426 L HN 0.259 nan 8.230 nan 0.000 0.426 427 R N -0.281 119.791 120.500 -0.712 0.000 2.369 427 R HA 0.055 4.395 4.340 0.000 0.000 0.200 427 R C 1.351 177.472 176.300 -0.298 0.000 1.046 427 R CA 1.269 57.100 56.100 -0.448 0.000 1.057 427 R CB -0.578 29.607 30.300 -0.192 0.000 0.888 427 R HN 0.488 nan 8.270 nan 0.000 0.474 428 S N -1.549 113.952 115.700 -0.332 0.000 2.617 428 S HA 0.191 4.661 4.470 0.000 0.000 0.278 428 S C 0.120 174.594 174.600 -0.209 0.000 1.082 428 S CA -0.334 57.745 58.200 -0.201 0.000 1.228 428 S CB 0.225 63.334 63.200 -0.151 0.000 1.130 428 S HN 0.498 nan 8.310 nan 0.000 0.621 429 L N 2.763 123.797 121.223 -0.315 0.000 2.407 429 L HA 0.596 4.937 4.340 0.000 0.000 0.282 429 L C 0.480 177.231 176.870 -0.197 0.000 1.110 429 L CA 0.478 55.156 54.840 -0.271 0.000 0.863 429 L CB 0.378 42.235 42.059 -0.337 0.000 1.207 429 L HN 0.068 nan 8.230 nan 0.000 0.454 430 K N 2.684 123.016 120.400 -0.113 0.000 2.517 430 K HA 0.526 4.846 4.320 0.000 0.000 0.210 430 K C 0.265 176.821 176.600 -0.074 0.000 1.166 430 K CA 0.538 56.788 56.287 -0.062 0.000 1.030 430 K CB 0.382 32.862 32.500 -0.032 0.000 0.974 430 K HN 0.712 nan 8.250 nan 0.000 0.585 431 E N 0.769 120.920 120.200 -0.081 0.000 2.580 431 E HA 0.572 4.922 4.350 0.000 0.000 0.248 431 E C -0.761 175.802 176.600 -0.061 0.000 1.018 431 E CA -0.561 55.803 56.400 -0.061 0.000 0.775 431 E CB -0.032 29.646 29.700 -0.037 0.000 1.378 431 E HN 0.405 nan 8.360 nan 0.000 0.401 432 I N 2.647 123.166 120.570 -0.085 0.000 2.260 432 I HA 0.054 4.224 4.170 0.000 0.000 0.297 432 I C 1.579 177.733 176.117 0.061 0.000 1.143 432 I CA -0.224 61.059 61.300 -0.029 0.000 1.271 432 I CB 0.685 38.640 38.000 -0.075 0.000 1.461 432 I HN 0.506 nan 8.210 nan 0.000 0.530 433 S N 3.117 118.852 115.700 0.058 0.000 2.409 433 S HA -0.228 4.243 4.470 0.000 0.000 0.237 433 S C 0.630 175.306 174.600 0.127 0.000 1.060 433 S CA 1.632 59.880 58.200 0.080 0.000 1.052 433 S CB -0.212 63.020 63.200 0.052 0.000 0.871 433 S HN 0.840 nan 8.310 nan 0.000 0.465 434 D N -2.585 117.909 120.400 0.156 0.000 2.898 434 D HA 0.408 5.048 4.640 0.000 0.000 0.254 434 D C -0.510 175.885 176.300 0.157 0.000 1.107 434 D CA 0.774 54.867 54.000 0.155 0.000 0.729 434 D CB 0.879 41.736 40.800 0.094 0.000 1.734 434 D HN 0.455 nan 8.370 nan 0.000 0.452 435 G N 2.019 110.899 108.800 0.133 0.000 2.661 435 G HA2 0.031 3.992 3.960 0.000 0.000 0.685 435 G HA3 0.031 3.992 3.960 0.000 0.000 0.685 435 G C -1.492 173.512 174.900 0.173 0.000 1.298 435 G CA -0.409 44.751 45.100 0.100 0.000 0.855 435 G HN 0.516 nan 8.290 nan 0.000 0.560 436 D N -0.360 120.101 120.400 0.102 0.000 2.256 436 D HA 0.543 5.184 4.640 0.000 0.000 0.246 436 D C 0.441 176.980 176.300 0.398 0.000 1.042 436 D CA -0.182 53.898 54.000 0.133 0.000 0.841 436 D CB 1.917 42.527 40.800 -0.317 0.000 1.223 436 D HN 0.594 nan 8.370 nan 0.000 0.470 437 V N 1.914 122.034 119.914 0.342 0.000 2.465 437 V HA 0.473 4.593 4.120 0.000 0.000 0.279 437 V C 0.414 176.596 176.094 0.146 0.000 1.045 437 V CA -0.762 61.660 62.300 0.204 0.000 0.938 437 V CB 1.433 33.259 31.823 0.005 0.000 0.986 437 V HN 0.463 nan 8.190 nan 0.000 0.467 438 I N 5.544 126.141 120.570 0.045 0.000 2.503 438 I HA 0.429 4.599 4.170 0.000 0.000 0.282 438 I C -1.023 175.017 176.117 -0.128 0.000 1.059 438 I CA -0.500 60.751 61.300 -0.083 0.000 1.081 438 I CB 1.214 38.952 38.000 -0.437 0.000 1.210 438 I HN 0.470 nan 8.210 nan 0.000 0.450 439 I N 7.128 127.634 120.570 -0.107 0.000 2.417 439 I HA 0.183 4.353 4.170 0.000 0.000 0.283 439 I C 0.639 176.720 176.117 -0.060 0.000 1.121 439 I CA -0.157 61.104 61.300 -0.065 0.000 1.211 439 I CB 0.040 38.020 38.000 -0.032 0.000 1.492 439 I HN 0.536 nan 8.210 nan 0.000 0.522 440 S N 2.008 117.662 115.700 -0.077 0.000 2.562 440 S HA 0.530 5.000 4.470 0.000 0.000 0.275 440 S C 1.151 175.726 174.600 -0.041 0.000 1.281 440 S CA 0.149 58.309 58.200 -0.065 0.000 1.045 440 S CB 1.517 64.664 63.200 -0.089 0.000 0.962 440 S HN 0.967 nan 8.310 nan 0.000 0.503 441 G N 3.312 112.094 108.800 -0.030 0.000 2.390 441 G HA2 -0.273 3.687 3.960 0.000 0.000 0.299 441 G HA3 -0.273 3.687 3.960 0.000 0.000 0.299 441 G C 0.644 175.538 174.900 -0.011 0.000 1.002 441 G CA 0.442 45.530 45.100 -0.019 0.000 0.979 441 G HN 0.774 nan 8.290 nan 0.000 0.513 442 N N 0.657 119.353 118.700 -0.006 0.000 2.187 442 N HA -0.007 4.733 4.740 0.000 0.000 0.190 442 N C 1.736 177.249 175.510 0.005 0.000 1.052 442 N CA 1.447 54.500 53.050 0.004 0.000 0.863 442 N CB -0.193 38.303 38.487 0.014 0.000 1.041 442 N HN 0.651 nan 8.380 nan 0.000 0.447 443 K N -0.530 119.871 120.400 0.001 0.000 3.596 443 K HA -0.096 4.224 4.320 0.000 0.000 0.250 443 K C -0.764 175.833 176.600 -0.006 0.000 1.034 443 K CA 0.735 57.019 56.287 -0.005 0.000 1.051 443 K CB -1.776 30.721 32.500 -0.006 0.000 1.288 443 K HN 0.148 nan 8.250 nan 0.000 0.574 444 N N 1.405 120.107 118.700 0.002 0.000 2.321 444 N HA 0.122 4.862 4.740 0.000 0.000 0.242 444 N C -0.344 175.164 175.510 -0.004 0.000 1.141 444 N CA -0.099 52.950 53.050 -0.002 0.000 0.864 444 N CB 0.271 38.763 38.487 0.009 0.000 1.100 444 N HN 0.142 nan 8.380 nan 0.000 0.510 445 L N 1.781 123.000 121.223 -0.006 0.000 2.475 445 L HA 0.306 4.646 4.340 0.000 0.000 0.253 445 L C 0.073 176.924 176.870 -0.032 0.000 1.137 445 L CA -0.591 54.254 54.840 0.009 0.000 1.058 445 L CB -0.788 41.291 42.059 0.032 0.000 1.382 445 L HN 0.043 nan 8.230 nan 0.000 0.416 446 c N 1.464 119.992 118.600 -0.120 0.000 2.640 446 c HA 0.351 4.921 4.570 0.000 0.000 0.330 446 c C 0.929 174.862 174.090 -0.261 0.000 1.416 446 c CA -0.329 55.808 56.329 -0.319 0.000 2.396 446 c CB 0.002 42.152 42.510 -0.600 0.000 2.330 446 c HN 0.829 nan 8.230 nan 0.000 0.704 447 Y N -0.726 119.588 120.300 0.024 0.000 2.896 447 Y HA -0.318 4.232 4.550 0.000 0.000 0.466 447 Y C 1.807 177.716 175.900 0.015 0.000 1.197 447 Y CA 1.301 59.404 58.100 0.005 0.000 2.513 447 Y CB -2.035 36.438 38.460 0.022 0.000 1.232 447 Y HN 1.222 nan 8.280 nan 0.000 0.632 448 A N 0.169 123.116 122.820 0.211 0.000 3.183 448 A HA -0.383 3.937 4.320 0.000 0.000 0.277 448 A C 0.943 178.670 177.584 0.237 0.000 1.180 448 A CA 2.245 54.399 52.037 0.196 0.000 1.022 448 A CB -1.585 17.590 19.000 0.292 0.000 0.923 448 A HN 0.904 nan 8.150 nan 0.000 0.647 449 N N -1.276 117.512 118.700 0.146 0.000 2.571 449 N HA 0.134 4.875 4.740 0.000 0.000 0.298 449 N C 0.462 176.027 175.510 0.091 0.000 1.671 449 N CA 0.711 53.853 53.050 0.152 0.000 0.900 449 N CB 0.339 38.872 38.487 0.076 0.000 1.365 449 N HN 0.435 nan 8.380 nan 0.000 0.493 450 T N -1.320 113.249 114.554 0.026 0.000 3.043 450 T HA 0.313 4.663 4.350 0.000 0.000 0.272 450 T C 0.562 175.184 174.700 -0.130 0.000 0.990 450 T CA -0.113 61.968 62.100 -0.032 0.000 0.897 450 T CB 0.739 69.582 68.868 -0.042 0.000 1.111 450 T HN 0.023 nan 8.240 nan 0.000 0.529 451 I N 3.435 123.867 120.570 -0.231 0.000 2.575 451 I HA 0.253 4.423 4.170 0.000 0.000 0.285 451 I C 0.418 176.405 176.117 -0.216 0.000 1.085 451 I CA -0.507 60.489 61.300 -0.506 0.000 1.403 451 I CB 0.604 37.905 38.000 -1.166 0.000 1.409 451 I HN 0.032 nan 8.210 nan 0.000 0.557 452 N N 5.286 123.871 118.700 -0.191 0.000 2.482 452 N HA 0.041 4.781 4.740 0.000 0.000 0.242 452 N C 0.300 175.801 175.510 -0.017 0.000 1.100 452 N CA -0.137 52.907 53.050 -0.010 0.000 0.946 452 N CB 0.195 38.682 38.487 -0.001 0.000 1.227 452 N HN 0.481 nan 8.380 nan 0.000 0.508 453 W N 3.002 124.327 121.300 0.041 0.000 2.363 453 W HA -0.016 4.644 4.660 0.000 0.000 0.296 453 W C 1.868 178.488 176.519 0.168 0.000 1.212 453 W CA 0.741 58.122 57.345 0.060 0.000 1.260 453 W CB 0.072 29.661 29.460 0.215 0.000 1.131 453 W HN 0.497 nan 8.180 nan 0.000 0.530 454 K N 0.408 121.153 120.400 0.575 0.000 2.074 454 K HA -0.229 4.091 4.320 0.000 0.000 0.209 454 K C 2.368 179.156 176.600 0.314 0.000 1.048 454 K CA 2.326 58.946 56.287 0.556 0.000 0.926 454 K CB -0.636 32.032 32.500 0.280 0.000 0.713 454 K HN 0.147 nan 8.250 nan 0.000 0.444 455 K N 1.483 121.973 120.400 0.151 0.000 2.228 455 K HA -0.139 4.181 4.320 0.000 0.000 0.205 455 K C 1.864 178.474 176.600 0.015 0.000 1.045 455 K CA 1.946 58.268 56.287 0.057 0.000 0.931 455 K CB -1.104 31.397 32.500 0.002 0.000 0.727 455 K HN 0.307 nan 8.250 nan 0.000 0.458 456 L N -2.307 118.878 121.223 -0.062 0.000 2.592 456 L HA 0.394 4.734 4.340 0.000 0.000 0.227 456 L C 0.366 177.163 176.870 -0.122 0.000 1.127 456 L CA -0.516 54.237 54.840 -0.145 0.000 0.884 456 L CB -0.042 41.861 42.059 -0.261 0.000 1.065 456 L HN 0.142 nan 8.230 nan 0.000 0.457 457 F N 1.159 121.161 119.950 0.086 0.000 2.371 457 F HA 0.390 4.917 4.527 0.000 0.000 0.363 457 F C 1.399 177.232 175.800 0.055 0.000 1.122 457 F CA -0.694 57.359 58.000 0.088 0.000 1.129 457 F CB 1.442 40.503 39.000 0.102 0.000 1.173 457 F HN -0.087 nan 8.300 nan 0.000 0.489 458 G N 2.411 111.350 108.800 0.232 0.000 3.327 458 G HA2 0.208 4.168 3.960 0.000 0.000 0.240 458 G HA3 0.208 4.168 3.960 0.000 0.000 0.240 458 G C 0.278 175.249 174.900 0.119 0.000 1.222 458 G CA 0.226 45.410 45.100 0.141 0.000 0.871 458 G HN 0.599 nan 8.290 nan 0.000 0.525 459 T N -1.381 113.253 114.554 0.134 0.000 2.626 459 T HA 0.391 4.741 4.350 0.000 0.000 0.279 459 T C 1.693 176.393 174.700 -0.000 0.000 0.983 459 T CA 0.225 62.359 62.100 0.057 0.000 1.059 459 T CB 1.201 70.094 68.868 0.042 0.000 1.396 459 T HN 0.076 nan 8.240 nan 0.000 0.519 460 S N 0.036 115.720 115.700 -0.028 0.000 2.317 460 S HA 0.174 4.644 4.470 0.000 0.000 0.212 460 S C 1.410 175.955 174.600 -0.091 0.000 1.030 460 S CA 0.578 58.751 58.200 -0.045 0.000 0.970 460 S CB -0.573 62.605 63.200 -0.035 0.000 0.928 460 S HN 0.866 nan 8.310 nan 0.000 0.451 461 G N 0.989 109.717 108.800 -0.120 0.000 4.649 461 G HA2 0.525 4.485 3.960 0.000 0.000 0.312 461 G HA3 0.525 4.485 3.960 0.000 0.000 0.312 461 G C -0.166 174.589 174.900 -0.242 0.000 1.403 461 G CA -0.368 44.641 45.100 -0.153 0.000 1.248 461 G HN 0.650 nan 8.290 nan 0.000 0.581 462 Q N 0.421 119.990 119.800 -0.384 0.000 2.553 462 Q HA 0.621 4.961 4.340 0.000 0.000 0.221 462 Q C 0.457 176.046 176.000 -0.686 0.000 1.219 462 Q CA -0.211 55.160 55.803 -0.721 0.000 0.955 462 Q CB -0.539 27.332 28.738 -1.444 0.000 1.399 462 Q HN 0.860 nan 8.270 nan 0.000 0.551 463 K N 1.273 121.446 120.400 -0.379 0.000 2.382 463 K HA 0.420 4.740 4.320 0.000 0.000 0.286 463 K C 0.133 176.653 176.600 -0.134 0.000 1.062 463 K CA 0.325 56.472 56.287 -0.233 0.000 1.000 463 K CB 0.526 32.903 32.500 -0.205 0.000 0.954 463 K HN 0.681 nan 8.250 nan 0.000 0.470 464 T N 2.048 116.539 114.554 -0.106 0.000 2.821 464 T HA 0.512 4.862 4.350 0.000 0.000 0.307 464 T C -0.030 174.567 174.700 -0.173 0.000 1.034 464 T CA -0.092 61.931 62.100 -0.127 0.000 0.953 464 T CB -0.113 68.611 68.868 -0.240 0.000 0.968 464 T HN 0.747 nan 8.240 nan 0.000 0.462 465 K N 5.385 125.729 120.400 -0.093 0.000 2.231 465 K HA 0.481 4.801 4.320 0.000 0.000 0.255 465 K C -0.118 176.422 176.600 -0.101 0.000 1.108 465 K CA -0.394 55.861 56.287 -0.054 0.000 0.997 465 K CB -0.428 32.107 32.500 0.058 0.000 1.549 465 K HN 0.780 nan 8.250 nan 0.000 0.419 466 I N 2.450 122.940 120.570 -0.133 0.000 2.308 466 I HA 0.350 4.520 4.170 0.000 0.000 0.293 466 I C -0.373 175.707 176.117 -0.061 0.000 1.078 466 I CA -0.267 60.966 61.300 -0.113 0.000 1.292 466 I CB 0.543 38.465 38.000 -0.128 0.000 1.423 466 I HN 0.581 nan 8.210 nan 0.000 0.493 467 I N 5.588 126.129 120.570 -0.049 0.000 2.500 467 I HA 0.187 4.357 4.170 0.000 0.000 0.286 467 I C 0.270 176.370 176.117 -0.028 0.000 1.063 467 I CA -0.296 60.983 61.300 -0.035 0.000 1.062 467 I CB 1.589 39.570 38.000 -0.033 0.000 1.223 467 I HN 0.490 nan 8.210 nan 0.000 0.435 468 S N 2.868 118.555 115.700 -0.023 0.000 3.808 468 S HA -0.147 4.323 4.470 0.000 0.000 0.312 468 S C -0.049 174.541 174.600 -0.018 0.000 1.134 468 S CA 0.521 58.710 58.200 -0.019 0.000 0.884 468 S CB -0.986 62.203 63.200 -0.019 0.000 0.918 468 S HN 0.834 nan 8.310 nan 0.000 0.523 469 N N 0.714 119.403 118.700 -0.018 0.000 2.717 469 N HA 0.434 5.174 4.740 0.000 0.000 0.314 469 N C 0.209 175.708 175.510 -0.019 0.000 1.324 469 N CA -0.635 52.406 53.050 -0.016 0.000 0.902 469 N CB 0.289 38.768 38.487 -0.012 0.000 1.126 469 N HN 0.196 nan 8.380 nan 0.000 0.579 470 R N 0.414 120.900 120.500 -0.023 0.000 2.288 470 R HA 0.240 4.580 4.340 0.000 0.000 0.330 470 R C -0.159 176.118 176.300 -0.039 0.000 1.069 470 R CA -0.242 55.839 56.100 -0.033 0.000 0.941 470 R CB -0.481 29.792 30.300 -0.045 0.000 0.998 470 R HN 0.651 nan 8.270 nan 0.000 0.452 471 G N 2.475 111.255 108.800 -0.032 0.000 2.380 471 G HA2 -0.103 3.857 3.960 0.000 0.000 0.242 471 G HA3 -0.103 3.857 3.960 0.000 0.000 0.242 471 G C 0.657 175.534 174.900 -0.038 0.000 1.298 471 G CA -0.419 44.663 45.100 -0.030 0.000 0.878 471 G HN 0.829 nan 8.290 nan 0.000 0.542 472 E N 1.566 121.745 120.200 -0.036 0.000 2.381 472 E HA -0.052 4.298 4.350 0.000 0.000 0.198 472 E C 0.221 176.797 176.600 -0.040 0.000 1.204 472 E CA 0.318 56.692 56.400 -0.044 0.000 0.998 472 E CB -0.172 29.509 29.700 -0.032 0.000 1.080 472 E HN 0.542 nan 8.360 nan 0.000 0.481 473 N N 0.732 119.410 118.700 -0.036 0.000 2.979 473 N HA -0.039 4.701 4.740 0.000 0.000 0.247 473 N C 2.157 177.647 175.510 -0.034 0.000 1.012 473 N CA 0.820 53.852 53.050 -0.029 0.000 1.061 473 N CB -0.916 37.558 38.487 -0.021 0.000 1.677 473 N HN 0.250 nan 8.380 nan 0.000 0.558 474 S N 1.506 117.186 115.700 -0.033 0.000 2.461 474 S HA -0.268 4.202 4.470 0.000 0.000 0.266 474 S C 2.284 176.850 174.600 -0.056 0.000 1.138 474 S CA 2.380 60.557 58.200 -0.039 0.000 1.146 474 S CB -1.289 61.889 63.200 -0.038 0.000 1.042 474 S HN 0.427 nan 8.310 nan 0.000 0.448 475 c N 0.042 118.599 118.600 -0.071 0.000 2.467 475 c HA 0.286 4.856 4.570 0.000 0.000 0.279 475 c C 3.342 177.380 174.090 -0.087 0.000 1.347 475 c CA 1.251 57.515 56.329 -0.109 0.000 1.748 475 c CB -0.667 41.758 42.510 -0.142 0.000 1.977 475 c HN 0.833 nan 8.230 nan 0.000 0.501 476 K N 0.260 120.627 120.400 -0.055 0.000 2.366 476 K HA 0.380 4.700 4.320 0.000 0.000 0.198 476 K C 1.837 178.422 176.600 -0.026 0.000 1.044 476 K CA 1.264 57.530 56.287 -0.034 0.000 0.973 476 K CB -0.590 31.896 32.500 -0.023 0.000 0.767 476 K HN 0.565 nan 8.250 nan 0.000 0.475 477 A N 1.032 123.834 122.820 -0.029 0.000 1.975 477 A HA 0.003 4.323 4.320 0.000 0.000 0.215 477 A C 2.456 180.027 177.584 -0.021 0.000 1.170 477 A CA 1.949 53.973 52.037 -0.021 0.000 0.656 477 A CB -0.445 18.543 19.000 -0.021 0.000 0.821 477 A HN 0.479 nan 8.150 nan 0.000 0.449 478 T N -1.288 113.249 114.554 -0.029 0.000 3.023 478 T HA 0.303 4.653 4.350 0.000 0.000 0.266 478 T C 1.423 176.112 174.700 -0.017 0.000 1.093 478 T CA 0.691 62.777 62.100 -0.022 0.000 1.129 478 T CB -0.484 68.366 68.868 -0.029 0.000 0.899 478 T HN 1.453 nan 8.240 nan 0.000 0.491 479 G N 3.134 111.920 108.800 -0.024 0.000 2.366 479 G HA2 -0.259 3.701 3.960 0.000 0.000 0.299 479 G HA3 -0.259 3.701 3.960 0.000 0.000 0.299 479 G C 0.230 175.129 174.900 -0.001 0.000 1.020 479 G CA -0.187 44.905 45.100 -0.014 0.000 1.026 479 G HN 0.528 nan 8.290 nan 0.000 0.512 480 Q N -0.658 119.108 119.800 -0.056 0.000 2.216 480 Q HA 0.143 4.483 4.340 0.000 0.000 0.175 480 Q C 1.198 177.147 176.000 -0.085 0.000 0.816 480 Q CA 0.245 55.992 55.803 -0.094 0.000 1.016 480 Q CB -0.173 28.296 28.738 -0.450 0.000 1.400 480 Q HN 0.504 nan 8.270 nan 0.000 0.373 481 V N 0.191 120.159 119.914 0.090 0.000 3.003 481 V HA 0.017 4.137 4.120 0.000 0.000 0.305 481 V C 1.067 177.339 176.094 0.297 0.000 1.078 481 V CA -0.675 61.706 62.300 0.136 0.000 1.083 481 V CB 1.162 33.020 31.823 0.058 0.000 1.039 481 V HN 0.514 nan 8.190 nan 0.000 0.481 482 c N 2.338 121.077 118.600 0.231 0.000 2.705 482 c HA 0.105 4.675 4.570 0.000 0.000 0.382 482 c C 0.861 175.024 174.090 0.121 0.000 1.322 482 c CA -0.435 55.983 56.329 0.148 0.000 2.290 482 c CB -0.754 41.807 42.510 0.086 0.000 2.650 482 c HN 0.851 nan 8.230 nan 0.000 0.695 483 H N 1.032 120.109 119.070 0.011 0.000 3.001 483 H HA 0.078 4.634 4.556 0.000 0.000 0.334 483 H C 1.044 176.380 175.328 0.013 0.000 1.034 483 H CA 0.712 56.767 56.048 0.011 0.000 1.420 483 H CB 0.731 30.488 29.762 -0.008 0.000 1.405 483 H HN 0.777 nan 8.280 nan 0.000 0.593 484 A N 5.796 128.900 122.820 0.474 0.000 1.997 484 A HA -0.166 4.154 4.320 0.000 0.000 0.221 484 A C 2.346 180.008 177.584 0.130 0.000 1.172 484 A CA 1.239 53.429 52.037 0.256 0.000 0.645 484 A CB -0.330 18.802 19.000 0.221 0.000 0.813 484 A HN 0.686 nan 8.150 nan 0.000 0.454 485 L N -1.020 120.207 121.223 0.006 0.000 2.591 485 L HA 0.094 4.434 4.340 0.000 0.000 0.228 485 L C 0.486 177.274 176.870 -0.136 0.000 1.133 485 L CA 0.300 54.998 54.840 -0.236 0.000 0.880 485 L CB -0.743 40.880 42.059 -0.728 0.000 1.033 485 L HN 0.460 nan 8.230 nan 0.000 0.450 486 c N 0.881 119.464 118.600 -0.028 0.000 2.463 486 c HA 0.290 4.860 4.570 0.000 0.000 0.380 486 c C 1.443 175.528 174.090 -0.008 0.000 1.264 486 c CA -0.808 55.518 56.329 -0.006 0.000 2.161 486 c CB 0.765 43.302 42.510 0.045 0.000 2.515 486 c HN 0.625 nan 8.230 nan 0.000 0.565 487 S N 6.085 121.774 115.700 -0.019 0.000 2.563 487 S HA 0.054 4.524 4.470 0.000 0.000 0.269 487 S C -1.083 173.510 174.600 -0.013 0.000 1.364 487 S CA -0.271 57.919 58.200 -0.017 0.000 1.010 487 S CB 0.322 63.509 63.200 -0.022 0.000 0.877 487 S HN 0.745 nan 8.310 nan 0.000 0.549 488 P HA -0.102 nan 4.420 nan 0.000 0.226 488 P C 1.045 178.332 177.300 -0.022 0.000 1.146 488 P CA 1.054 64.148 63.100 -0.010 0.000 0.773 488 P CB 0.059 31.754 31.700 -0.007 0.000 0.772 489 E N -0.030 120.151 120.200 -0.033 0.000 2.046 489 E HA 0.086 4.437 4.350 0.000 0.000 0.190 489 E C 1.158 177.703 176.600 -0.091 0.000 0.982 489 E CA 1.141 57.510 56.400 -0.053 0.000 0.800 489 E CB 0.028 29.699 29.700 -0.048 0.000 0.756 489 E HN 0.266 nan 8.360 nan 0.000 0.449 490 G N -1.337 107.405 108.800 -0.096 0.000 2.345 490 G HA2 0.243 4.203 3.960 0.000 0.000 0.285 490 G HA3 0.243 4.203 3.960 0.000 0.000 0.285 490 G C -1.363 173.448 174.900 -0.147 0.000 1.297 490 G CA -0.487 44.522 45.100 -0.151 0.000 0.875 490 G HN 0.414 nan 8.290 nan 0.000 0.506 491 c N -4.153 114.303 118.600 -0.239 0.000 3.259 491 c HA 0.817 5.387 4.570 0.000 0.000 0.344 491 c C -0.418 173.483 174.090 -0.315 0.000 1.401 491 c CA -0.642 55.580 56.329 -0.178 0.000 1.219 491 c CB 0.481 42.916 42.510 -0.125 0.000 1.521 491 c HN 1.109 nan 8.230 nan 0.000 0.455 492 W N 0.378 121.569 121.300 -0.182 0.000 2.835 492 W HA 0.540 5.200 4.660 0.000 0.000 0.278 492 W C 1.166 177.523 176.519 -0.269 0.000 1.075 492 W CA 0.889 58.151 57.345 -0.139 0.000 1.439 492 W CB 0.319 29.727 29.460 -0.086 0.000 0.927 492 W HN 1.187 nan 8.180 nan 0.000 0.604 493 G N 0.026 108.664 108.800 -0.270 0.000 3.234 493 G HA2 0.493 4.453 3.960 0.000 0.000 0.159 493 G HA3 0.493 4.453 3.960 0.000 0.000 0.159 493 G C -2.208 172.042 174.900 -1.083 0.000 1.175 493 G CA -0.349 44.426 45.100 -0.542 0.000 0.900 493 G HN -0.269 nan 8.290 nan 0.000 0.621 494 P HA 0.236 nan 4.420 nan 0.000 0.332 494 P C 0.059 177.317 177.300 -0.071 0.000 1.067 494 P CA -0.092 62.858 63.100 -0.250 0.000 1.316 494 P CB 1.111 32.768 31.700 -0.072 0.000 1.222 495 E N 2.186 122.368 120.200 -0.030 0.000 3.197 495 E HA -0.122 4.228 4.350 0.000 0.000 0.251 495 E C -1.371 175.290 176.600 0.102 0.000 0.912 495 E CA -0.436 55.996 56.400 0.053 0.000 0.960 495 E CB 0.163 29.882 29.700 0.032 0.000 0.897 495 E HN 0.086 nan 8.360 nan 0.000 0.550 496 P HA -0.337 nan 4.420 nan 0.000 0.219 496 P C 1.036 178.362 177.300 0.043 0.000 1.158 496 P CA 1.717 64.897 63.100 0.134 0.000 0.895 496 P CB -0.047 31.670 31.700 0.028 0.000 0.792 497 R N 0.292 120.812 120.500 0.034 0.000 2.228 497 R HA -0.226 4.115 4.340 0.000 0.000 0.259 497 R C 0.659 176.974 176.300 0.026 0.000 1.183 497 R CA 2.105 58.216 56.100 0.018 0.000 1.002 497 R CB -1.070 29.239 30.300 0.016 0.000 0.879 497 R HN 0.169 nan 8.270 nan 0.000 0.467 498 D N 0.338 120.759 120.400 0.035 0.000 2.336 498 D HA 0.044 4.684 4.640 0.000 0.000 0.229 498 D C 0.247 176.607 176.300 0.100 0.000 1.061 498 D CA 0.132 54.169 54.000 0.062 0.000 0.875 498 D CB -0.268 40.530 40.800 -0.003 0.000 0.904 498 D HN 0.190 nan 8.370 nan 0.000 0.525 499 c N -0.113 118.523 118.600 0.060 0.000 2.649 499 c HA 0.097 4.668 4.570 0.000 0.000 0.377 499 c C 2.320 176.449 174.090 0.066 0.000 1.321 499 c CA -0.646 55.707 56.329 0.039 0.000 2.368 499 c CB 1.448 43.963 42.510 0.009 0.000 2.597 499 c HN 0.082 nan 8.230 nan 0.000 0.678 500 V N 1.274 121.197 119.914 0.016 0.000 2.575 500 V HA 0.127 4.247 4.120 0.000 0.000 0.242 500 V C 0.550 176.647 176.094 0.005 0.000 1.045 500 V CA 1.296 63.608 62.300 0.019 0.000 1.065 500 V CB 0.140 31.927 31.823 -0.060 0.000 0.717 500 V HN 0.961 nan 8.190 nan 0.000 0.467 501 S N -2.522 113.171 115.700 -0.012 0.000 2.567 501 S HA 0.401 4.871 4.470 0.000 0.000 0.270 501 S C -1.128 173.457 174.600 -0.024 0.000 1.152 501 S CA -0.757 57.432 58.200 -0.017 0.000 0.835 501 S CB 1.490 64.678 63.200 -0.020 0.000 1.115 501 S HN 0.186 nan 8.310 nan 0.000 0.459 502 c N 2.089 120.671 118.600 -0.029 0.000 2.388 502 c HA 0.701 5.271 4.570 0.000 0.000 0.362 502 c C 2.330 176.399 174.090 -0.036 0.000 1.266 502 c CA -0.021 56.285 56.329 -0.038 0.000 2.028 502 c CB 0.432 42.912 42.510 -0.049 0.000 2.440 502 c HN 1.179 nan 8.230 nan 0.000 0.547 503 R N 3.050 123.527 120.500 -0.039 0.000 2.103 503 R HA -0.157 4.183 4.340 0.000 0.000 0.242 503 R C 0.943 177.224 176.300 -0.032 0.000 1.142 503 R CA 2.444 58.525 56.100 -0.031 0.000 0.960 503 R CB -1.216 29.067 30.300 -0.028 0.000 0.858 503 R HN 0.906 nan 8.270 nan 0.000 0.439 504 N N -2.290 116.384 118.700 -0.043 0.000 2.104 504 N HA 0.411 5.151 4.740 0.000 0.000 0.225 504 N C -0.278 175.207 175.510 -0.041 0.000 1.309 504 N CA 0.154 53.181 53.050 -0.039 0.000 0.944 504 N CB 0.180 38.643 38.487 -0.041 0.000 1.225 504 N HN 0.169 nan 8.380 nan 0.000 0.350 505 V N 0.030 119.916 119.914 -0.047 0.000 3.109 505 V HA 0.588 4.708 4.120 0.000 0.000 0.317 505 V C -0.401 175.658 176.094 -0.058 0.000 1.074 505 V CA -0.374 61.895 62.300 -0.051 0.000 1.033 505 V CB 1.600 33.390 31.823 -0.055 0.000 1.111 505 V HN 0.647 nan 8.190 nan 0.000 0.458 506 S N 4.136 119.800 115.700 -0.059 0.000 2.608 506 S HA 0.679 5.149 4.470 0.000 0.000 0.291 506 S C -0.577 173.985 174.600 -0.064 0.000 1.146 506 S CA -0.708 57.458 58.200 -0.058 0.000 1.043 506 S CB 1.387 64.557 63.200 -0.051 0.000 1.037 506 S HN 0.931 nan 8.310 nan 0.000 0.520 507 R N 1.669 122.135 120.500 -0.057 0.000 2.393 507 R HA 0.546 4.886 4.340 0.000 0.000 0.315 507 R C 0.912 177.185 176.300 -0.045 0.000 0.952 507 R CA -0.003 56.063 56.100 -0.056 0.000 0.842 507 R CB 0.518 30.788 30.300 -0.050 0.000 1.163 507 R HN 1.073 nan 8.270 nan 0.000 0.450 508 G N 2.272 111.044 108.800 -0.048 0.000 2.176 508 G HA2 -0.096 3.865 3.960 0.000 0.000 0.273 508 G HA3 -0.096 3.865 3.960 0.000 0.000 0.273 508 G C 0.796 175.678 174.900 -0.031 0.000 0.730 508 G CA 1.392 46.469 45.100 -0.039 0.000 0.879 508 G HN 1.175 nan 8.290 nan 0.000 0.454 509 R N -1.619 118.863 120.500 -0.030 0.000 1.659 509 R HA -0.011 4.330 4.340 0.000 0.000 0.307 509 R C 0.134 176.422 176.300 -0.021 0.000 0.311 509 R CA 1.150 57.235 56.100 -0.025 0.000 1.595 509 R CB -1.406 28.880 30.300 -0.023 0.000 1.643 509 R HN 0.768 nan 8.270 nan 0.000 0.302 510 E N -0.101 120.085 120.200 -0.024 0.000 2.275 510 E HA 0.477 4.827 4.350 0.000 0.000 0.270 510 E C -0.536 176.044 176.600 -0.034 0.000 0.882 510 E CA -0.638 55.750 56.400 -0.020 0.000 0.758 510 E CB 2.150 31.842 29.700 -0.013 0.000 1.195 510 E HN 0.328 nan 8.360 nan 0.000 0.419 511 c N 1.916 120.491 118.600 -0.040 0.000 2.624 511 c HA 0.013 4.583 4.570 0.000 0.000 0.396 511 c C 0.461 174.505 174.090 -0.077 0.000 1.305 511 c CA 0.326 56.615 56.329 -0.067 0.000 1.728 511 c CB -0.510 41.941 42.510 -0.098 0.000 2.628 511 c HN 0.429 nan 8.230 nan 0.000 0.622 512 V N 3.577 123.441 119.914 -0.082 0.000 2.925 512 V HA 0.491 4.611 4.120 0.000 0.000 0.311 512 V C 0.595 176.639 176.094 -0.084 0.000 1.104 512 V CA 0.071 62.324 62.300 -0.078 0.000 0.954 512 V CB 1.249 33.038 31.823 -0.057 0.000 1.022 512 V HN 1.077 nan 8.190 nan 0.000 0.427 513 D N 2.547 122.900 120.400 -0.078 0.000 2.369 513 D HA -0.185 4.455 4.640 0.000 0.000 0.244 513 D C 0.809 177.081 176.300 -0.047 0.000 1.265 513 D CA 2.383 56.346 54.000 -0.061 0.000 1.065 513 D CB -0.024 40.752 40.800 -0.039 0.000 1.689 513 D HN 0.733 nan 8.370 nan 0.000 0.583 514 K N -1.159 119.220 120.400 -0.035 0.000 2.349 514 K HA 0.507 4.827 4.320 0.000 0.000 0.243 514 K C -0.956 175.627 176.600 -0.029 0.000 1.058 514 K CA -0.487 55.782 56.287 -0.030 0.000 0.871 514 K CB 1.800 34.289 32.500 -0.019 0.000 1.337 514 K HN 0.559 nan 8.250 nan 0.000 0.469 515 c N 0.560 119.144 118.600 -0.027 0.000 2.470 515 c HA 0.265 4.836 4.570 0.000 0.000 0.350 515 c C 1.537 175.620 174.090 -0.011 0.000 1.341 515 c CA -0.412 55.900 56.329 -0.028 0.000 2.440 515 c CB -0.293 42.190 42.510 -0.045 0.000 2.295 515 c HN 0.923 nan 8.230 nan 0.000 0.645 516 N N 0.042 118.737 118.700 -0.007 0.000 2.236 516 N HA 0.058 4.798 4.740 0.000 0.000 0.196 516 N C 1.741 177.267 175.510 0.027 0.000 1.114 516 N CA -0.093 52.962 53.050 0.007 0.000 0.859 516 N CB 0.015 38.504 38.487 0.003 0.000 0.982 516 N HN 0.676 nan 8.380 nan 0.000 0.493 517 L N -0.941 120.307 121.223 0.042 0.000 2.283 517 L HA -0.147 4.194 4.340 0.000 0.000 0.217 517 L C 1.395 178.298 176.870 0.054 0.000 1.104 517 L CA 1.578 56.465 54.840 0.077 0.000 0.772 517 L CB -0.197 41.923 42.059 0.102 0.000 0.899 517 L HN 0.162 nan 8.230 nan 0.000 0.439 518 L N -0.329 120.914 121.223 0.034 0.000 2.766 518 L HA 0.383 4.723 4.340 0.000 0.000 0.242 518 L C 1.527 178.408 176.870 0.018 0.000 1.136 518 L CA 1.173 56.028 54.840 0.025 0.000 0.933 518 L CB 0.228 42.299 42.059 0.021 0.000 1.241 518 L HN 0.377 nan 8.230 nan 0.000 0.522 519 E N -0.750 119.461 120.200 0.017 0.000 2.945 519 E HA 0.546 4.896 4.350 0.000 0.000 0.196 519 E C 0.846 177.453 176.600 0.012 0.000 0.965 519 E CA 0.282 56.690 56.400 0.012 0.000 1.270 519 E CB -0.689 29.016 29.700 0.009 0.000 1.045 519 E HN 0.471 nan 8.360 nan 0.000 0.474 520 G N 0.059 108.868 108.800 0.015 0.000 2.774 520 G HA2 -0.069 3.891 3.960 0.000 0.000 0.279 520 G HA3 -0.069 3.891 3.960 0.000 0.000 0.279 520 G C 0.669 175.575 174.900 0.010 0.000 1.372 520 G CA 1.043 46.151 45.100 0.014 0.000 0.913 520 G HN 1.465 nan 8.290 nan 0.000 0.562 521 E N -3.743 116.462 120.200 0.008 0.000 3.430 521 E HA -0.133 4.217 4.350 0.000 0.000 0.127 521 E C -1.307 175.295 176.600 0.003 0.000 0.661 521 E CA 1.384 57.787 56.400 0.004 0.000 3.042 521 E CB -1.396 28.306 29.700 0.003 0.000 1.209 521 E HN 0.688 nan 8.360 nan 0.000 0.765 522 P HA 0.502 nan 4.420 nan 0.000 0.300 522 P C 0.568 177.875 177.300 0.012 0.000 1.349 522 P CA 1.621 64.723 63.100 0.004 0.000 1.054 522 P CB 1.538 33.238 31.700 0.000 0.000 1.548 523 R N -0.984 119.528 120.500 0.020 0.000 1.171 523 R HA -0.141 4.199 4.340 0.000 0.000 0.013 523 R C 0.315 176.653 176.300 0.062 0.000 0.961 523 R CA 1.461 57.584 56.100 0.037 0.000 1.989 523 R CB -2.691 27.631 30.300 0.037 0.000 0.123 523 R HN 0.320 nan 8.270 nan 0.000 0.732 524 E N -1.085 119.165 120.200 0.084 0.000 8.389 524 E HA 0.281 4.631 4.350 0.000 0.000 0.467 524 E C -0.490 176.227 176.600 0.196 0.000 0.984 524 E CA 2.110 58.562 56.400 0.087 0.000 1.717 524 E CB -0.821 28.894 29.700 0.026 0.000 0.997 524 E HN 2.238 nan 8.360 nan 0.000 0.263 525 F N 1.047 120.996 119.950 -0.001 0.000 2.654 525 F HA 0.494 5.021 4.527 0.000 0.000 0.315 525 F C -1.567 174.231 175.800 -0.002 0.000 1.042 525 F CA -0.928 57.072 58.000 -0.001 0.000 1.048 525 F CB 0.230 39.231 39.000 0.002 0.000 1.287 525 F HN 0.293 nan 8.300 nan 0.000 0.501 526 V N 3.407 123.216 119.914 -0.176 0.000 3.083 526 V HA 0.671 4.791 4.120 0.000 0.000 0.306 526 V C -0.502 175.418 176.094 -0.291 0.000 1.077 526 V CA 0.439 62.574 62.300 -0.275 0.000 1.073 526 V CB 1.610 33.390 31.823 -0.072 0.000 1.081 526 V HN 1.001 nan 8.190 nan 0.000 0.474 527 E N 1.954 122.026 120.200 -0.212 0.000 3.386 527 E HA 0.208 4.558 4.350 0.000 0.000 0.370 527 E C -0.485 176.077 176.600 -0.062 0.000 1.006 527 E CA -0.706 55.653 56.400 -0.068 0.000 0.812 527 E CB 0.037 29.723 29.700 -0.023 0.000 1.301 527 E HN 0.473 nan 8.360 nan 0.000 0.460 528 N N 2.564 121.250 118.700 -0.024 0.000 2.776 528 N HA -0.218 4.522 4.740 0.000 0.000 0.249 528 N C -0.130 175.357 175.510 -0.038 0.000 1.111 528 N CA 1.393 54.429 53.050 -0.023 0.000 0.711 528 N CB -1.694 36.781 38.487 -0.021 0.000 1.065 528 N HN 0.755 nan 8.380 nan 0.000 0.556 529 S N -2.466 113.207 115.700 -0.045 0.000 2.884 529 S HA -0.290 4.180 4.470 0.000 0.000 0.274 529 S C 0.503 175.057 174.600 -0.076 0.000 1.308 529 S CA 2.047 60.215 58.200 -0.054 0.000 1.340 529 S CB -0.639 62.538 63.200 -0.039 0.000 1.657 529 S HN 0.728 nan 8.310 nan 0.000 0.699 530 E N -0.625 119.520 120.200 -0.092 0.000 2.351 530 E HA 0.469 4.819 4.350 0.000 0.000 0.255 530 E C -0.023 176.467 176.600 -0.183 0.000 1.188 530 E CA -0.084 56.247 56.400 -0.114 0.000 0.940 530 E CB 0.869 30.507 29.700 -0.104 0.000 1.094 530 E HN 0.311 nan 8.360 nan 0.000 0.474 531 c N 3.286 121.771 118.600 -0.192 0.000 3.445 531 c HA 0.357 4.927 4.570 0.000 0.000 0.213 531 c C -1.009 172.942 174.090 -0.231 0.000 1.319 531 c CA -0.740 55.460 56.329 -0.216 0.000 1.402 531 c CB -1.373 41.060 42.510 -0.127 0.000 1.819 531 c HN 0.401 nan 8.230 nan 0.000 0.491 532 I N 3.071 123.408 120.570 -0.389 0.000 2.581 532 I HA 0.277 4.447 4.170 0.000 0.000 0.288 532 I C 0.697 176.723 176.117 -0.150 0.000 1.047 532 I CA 0.126 61.255 61.300 -0.285 0.000 1.374 532 I CB 0.189 37.964 38.000 -0.375 0.000 1.423 532 I HN 0.688 nan 8.210 nan 0.000 0.549 533 Q N 3.949 123.755 119.800 0.009 0.000 2.397 533 Q HA 0.359 4.699 4.340 0.000 0.000 0.193 533 Q C -0.593 175.536 176.000 0.215 0.000 1.083 533 Q CA -0.530 55.322 55.803 0.081 0.000 1.108 533 Q CB 0.816 29.579 28.738 0.042 0.000 1.172 533 Q HN 0.641 nan 8.270 nan 0.000 0.617 534 c N -0.370 118.329 118.600 0.164 0.000 2.328 534 c HA 0.333 4.903 4.570 0.000 0.000 0.378 534 c C 0.086 174.245 174.090 0.116 0.000 1.249 534 c CA -0.319 56.108 56.329 0.163 0.000 2.204 534 c CB 0.373 42.948 42.510 0.108 0.000 2.218 534 c HN 0.930 nan 8.230 nan 0.000 0.564 535 H N 1.201 120.287 119.070 0.027 0.000 2.848 535 H HA 0.156 4.712 4.556 0.000 0.000 0.341 535 H C -1.606 173.728 175.328 0.010 0.000 1.060 535 H CA -0.630 55.424 56.048 0.010 0.000 1.444 535 H CB 0.630 30.382 29.762 -0.016 0.000 1.446 535 H HN 0.315 nan 8.280 nan 0.000 0.583 536 P HA -0.201 nan 4.420 nan 0.000 0.218 536 P C 0.362 177.572 177.300 -0.149 0.000 1.152 536 P CA 1.483 64.380 63.100 -0.339 0.000 0.857 536 P CB 0.320 31.772 31.700 -0.413 0.000 0.787 537 E N -1.680 118.497 120.200 -0.038 0.000 2.403 537 E HA 0.056 4.407 4.350 0.000 0.000 0.187 537 E C 0.167 176.824 176.600 0.095 0.000 1.073 537 E CA 0.034 56.496 56.400 0.103 0.000 0.888 537 E CB -0.777 29.052 29.700 0.215 0.000 1.035 537 E HN 0.255 nan 8.360 nan 0.000 0.471 538 c N 0.935 119.577 118.600 0.071 0.000 2.398 538 c HA 0.412 4.982 4.570 0.000 0.000 0.364 538 c C 0.308 174.412 174.090 0.023 0.000 1.219 538 c CA -0.820 55.537 56.329 0.045 0.000 2.312 538 c CB 0.273 42.809 42.510 0.043 0.000 2.428 538 c HN 0.255 nan 8.230 nan 0.000 0.564 539 L N 4.712 125.945 121.223 0.015 0.000 2.294 539 L HA 0.474 4.814 4.340 0.000 0.000 0.283 539 L C -1.820 175.055 176.870 0.008 0.000 1.015 539 L CA -1.861 52.985 54.840 0.010 0.000 0.831 539 L CB 0.480 42.543 42.059 0.007 0.000 1.217 539 L HN 0.471 nan 8.230 nan 0.000 0.420 540 P HA -0.072 nan 4.420 nan 0.000 0.285 540 P C -1.151 176.154 177.300 0.008 0.000 1.587 540 P CA 0.167 63.274 63.100 0.011 0.000 1.225 540 P CB 0.263 31.969 31.700 0.010 0.000 1.162 541 Q N -3.701 116.105 119.800 0.009 0.000 3.349 541 Q HA 0.265 4.605 4.340 0.000 0.000 0.159 541 Q C 0.158 176.163 176.000 0.008 0.000 0.979 541 Q CA 0.452 56.259 55.803 0.007 0.000 1.248 541 Q CB -0.435 28.306 28.738 0.005 0.000 1.740 541 Q HN 0.347 nan 8.270 nan 0.000 0.602 542 A N 4.703 127.527 122.820 0.006 0.000 1.881 542 A HA -0.273 4.047 4.320 0.000 0.000 0.219 542 A C 1.607 179.194 177.584 0.006 0.000 1.215 542 A CA 2.388 54.429 52.037 0.006 0.000 0.648 542 A CB -0.441 18.562 19.000 0.005 0.000 0.832 542 A HN 0.786 nan 8.150 nan 0.000 0.455 543 M N -1.022 118.581 119.600 0.005 0.000 2.479 543 M HA -0.124 4.356 4.480 0.000 0.000 0.269 543 M C 1.285 177.588 176.300 0.005 0.000 1.076 543 M CA 1.381 56.683 55.300 0.004 0.000 1.086 543 M CB -0.920 31.682 32.600 0.003 0.000 1.230 543 M HN 0.487 nan 8.290 nan 0.000 0.474 544 N N -0.308 118.394 118.700 0.004 0.000 2.285 544 N HA 0.104 4.844 4.740 0.000 0.000 0.262 544 N C 0.891 176.405 175.510 0.007 0.000 1.299 544 N CA 0.036 53.088 53.050 0.003 0.000 0.930 544 N CB 0.566 39.053 38.487 -0.002 0.000 1.157 544 N HN 0.312 nan 8.380 nan 0.000 0.532 545 I N -5.126 115.448 120.570 0.006 0.000 3.790 545 I HA 0.332 4.502 4.170 0.000 0.000 0.305 545 I C 0.150 176.279 176.117 0.020 0.000 1.253 545 I CA -0.040 61.270 61.300 0.017 0.000 1.355 545 I CB 0.430 38.443 38.000 0.023 0.000 1.137 545 I HN 0.536 nan 8.210 nan 0.000 0.435 546 T N -1.358 113.198 114.554 0.004 0.000 6.037 546 T HA -0.172 4.178 4.350 0.000 0.000 0.275 546 T C 0.249 174.938 174.700 -0.018 0.000 2.190 546 T CA 0.413 62.516 62.100 0.004 0.000 3.731 546 T CB -1.802 67.080 68.868 0.024 0.000 0.750 546 T HN 0.494 nan 8.240 nan 0.000 0.784 547 c N 1.973 120.542 118.600 -0.051 0.000 2.752 547 c HA 0.571 5.141 4.570 0.000 0.000 0.360 547 c C 1.665 175.599 174.090 -0.260 0.000 1.081 547 c CA 0.057 56.281 56.329 -0.176 0.000 1.272 547 c CB 1.594 43.956 42.510 -0.246 0.000 1.754 547 c HN 0.670 nan 8.230 nan 0.000 0.483 548 T N -0.300 114.087 114.554 -0.278 0.000 3.067 548 T HA 0.447 4.797 4.350 0.000 0.000 0.261 548 T C 0.826 175.249 174.700 -0.461 0.000 1.110 548 T CA 0.840 62.784 62.100 -0.261 0.000 1.113 548 T CB 0.344 69.117 68.868 -0.159 0.000 0.917 548 T HN 1.232 nan 8.240 nan 0.000 0.499 549 G N 0.274 108.614 108.800 -0.767 0.000 2.428 549 G HA2 0.560 4.520 3.960 0.000 0.000 0.305 549 G HA3 0.560 4.520 3.960 0.000 0.000 0.305 549 G C -0.685 173.648 174.900 -0.945 0.000 1.260 549 G CA -0.451 44.010 45.100 -1.065 0.000 0.853 549 G HN 0.394 nan 8.290 nan 0.000 0.480 550 R N -1.045 119.304 120.500 -0.251 0.000 2.668 550 R HA 0.825 5.165 4.340 0.000 0.000 0.268 550 R C 1.292 177.575 176.300 -0.029 0.000 1.232 550 R CA 1.122 57.273 56.100 0.084 0.000 1.166 550 R CB -0.781 29.650 30.300 0.219 0.000 1.179 550 R HN 2.838 nan 8.270 nan 0.000 0.606 551 G N -0.278 108.537 108.800 0.025 0.000 2.797 551 G HA2 -0.113 3.848 3.960 0.000 0.000 0.686 551 G HA3 -0.113 3.848 3.960 0.000 0.000 0.686 551 G C -1.256 173.533 174.900 -0.186 0.000 1.452 551 G CA -0.110 44.955 45.100 -0.058 0.000 0.986 551 G HN 0.703 nan 8.290 nan 0.000 0.595 552 P HA -0.153 nan 4.420 nan 0.000 0.211 552 P C 1.650 178.690 177.300 -0.434 0.000 1.181 552 P CA 2.919 65.474 63.100 -0.908 0.000 0.929 552 P CB -0.552 30.554 31.700 -0.989 0.000 0.789 553 D N 0.593 120.749 120.400 -0.407 0.000 2.157 553 D HA -0.215 4.426 4.640 0.000 0.000 0.197 553 D C 0.941 177.125 176.300 -0.193 0.000 0.995 553 D CA 1.701 55.509 54.000 -0.319 0.000 0.860 553 D CB -2.134 38.392 40.800 -0.457 0.000 1.016 553 D HN 0.575 nan 8.370 nan 0.000 0.452 554 N N 0.052 118.644 118.700 -0.181 0.000 2.381 554 N HA 0.241 4.982 4.740 0.000 0.000 0.288 554 N C -0.161 175.263 175.510 -0.144 0.000 1.346 554 N CA 0.356 53.320 53.050 -0.143 0.000 0.970 554 N CB -0.297 38.105 38.487 -0.142 0.000 1.351 554 N HN 0.959 nan 8.380 nan 0.000 0.488 555 c N 0.929 119.465 118.600 -0.106 0.000 3.259 555 c HA 0.402 4.972 4.570 0.000 0.000 0.344 555 c C 1.037 175.094 174.090 -0.056 0.000 1.401 555 c CA -0.969 55.307 56.329 -0.089 0.000 1.219 555 c CB -0.320 42.148 42.510 -0.069 0.000 1.521 555 c HN 0.539 nan 8.230 nan 0.000 0.455 556 I N 1.002 121.548 120.570 -0.041 0.000 2.394 556 I HA 0.079 4.249 4.170 0.000 0.000 0.251 556 I C 1.271 177.378 176.117 -0.017 0.000 1.136 556 I CA 1.971 63.255 61.300 -0.027 0.000 1.425 556 I CB -0.325 37.663 38.000 -0.020 0.000 1.079 556 I HN 0.717 nan 8.210 nan 0.000 0.425 557 Q N -2.250 117.543 119.800 -0.011 0.000 2.847 557 Q HA 0.296 4.636 4.340 0.000 0.000 0.333 557 Q C -1.723 174.280 176.000 0.004 0.000 0.779 557 Q CA -0.494 55.306 55.803 -0.005 0.000 0.863 557 Q CB 1.857 30.593 28.738 -0.003 0.000 1.346 557 Q HN -0.010 nan 8.270 nan 0.000 0.498 558 c N 1.373 119.977 118.600 0.007 0.000 2.919 558 c HA 0.551 5.121 4.570 0.000 0.000 0.337 558 c C 0.602 174.700 174.090 0.013 0.000 1.039 558 c CA -0.151 56.185 56.329 0.013 0.000 1.373 558 c CB 0.471 42.985 42.510 0.007 0.000 1.843 558 c HN 0.734 nan 8.230 nan 0.000 0.493 559 A N 1.213 124.043 122.820 0.018 0.000 2.281 559 A HA 0.470 4.790 4.320 0.000 0.000 0.231 559 A C 0.821 178.415 177.584 0.016 0.000 1.317 559 A CA 1.148 53.193 52.037 0.013 0.000 0.959 559 A CB -0.793 18.213 19.000 0.010 0.000 0.900 559 A HN 1.661 nan 8.150 nan 0.000 0.497 560 H N -4.123 114.958 119.070 0.019 0.000 3.700 560 H HA 0.507 5.063 4.556 0.000 0.000 0.401 560 H C 0.407 175.744 175.328 0.015 0.000 1.465 560 H CA 0.447 56.506 56.048 0.019 0.000 1.454 560 H CB -1.723 28.055 29.762 0.026 0.000 2.669 560 H HN 1.944 nan 8.280 nan 0.000 0.676 561 Y N -0.761 119.543 120.300 0.006 0.000 2.836 561 Y HA -0.033 4.518 4.550 0.000 0.000 0.470 561 Y C 1.009 176.904 175.900 -0.009 0.000 1.166 561 Y CA 1.732 59.830 58.100 -0.003 0.000 2.656 561 Y CB -1.814 36.642 38.460 -0.006 0.000 1.181 561 Y HN 2.159 nan 8.280 nan 0.000 0.620 562 I N -0.681 119.881 120.570 -0.013 0.000 1.559 562 I HA 0.377 4.547 4.170 0.000 0.000 0.311 562 I C -2.056 174.025 176.117 -0.060 0.000 3.190 562 I CA 0.383 61.667 61.300 -0.026 0.000 1.053 562 I CB 1.377 39.361 38.000 -0.026 0.000 2.568 562 I HN 1.422 nan 8.210 nan 0.000 0.695 563 D N 3.096 123.437 120.400 -0.098 0.000 2.950 563 D HA 0.452 5.092 4.640 0.000 0.000 0.212 563 D C 0.069 176.160 176.300 -0.348 0.000 1.398 563 D CA 1.283 55.135 54.000 -0.246 0.000 1.198 563 D CB 0.180 40.884 40.800 -0.160 0.000 1.369 563 D HN 1.317 nan 8.370 nan 0.000 0.624 564 G N 3.875 112.488 108.800 -0.312 0.000 2.950 564 G HA2 -0.320 3.640 3.960 0.000 0.000 0.299 564 G HA3 -0.320 3.640 3.960 0.000 0.000 0.299 564 G C -1.368 173.586 174.900 0.090 0.000 1.310 564 G CA 0.470 45.539 45.100 -0.051 0.000 0.994 564 G HN 0.484 nan 8.290 nan 0.000 0.575 565 P HA 0.230 nan 4.420 nan 0.000 0.218 565 P C 0.353 177.684 177.300 0.052 0.000 1.151 565 P CA 0.978 64.145 63.100 0.111 0.000 0.850 565 P CB -0.056 31.715 31.700 0.118 0.000 0.801 566 H N -0.157 118.912 119.070 -0.002 0.000 3.362 566 H HA 0.099 4.655 4.556 0.000 0.000 0.248 566 H C 0.086 175.379 175.328 -0.058 0.000 1.276 566 H CA -0.677 55.348 56.048 -0.038 0.000 1.520 566 H CB -1.193 28.566 29.762 -0.005 0.000 1.624 566 H HN 0.101 nan 8.280 nan 0.000 0.502 567 c N 5.831 124.429 118.600 -0.004 0.000 2.709 567 c HA 0.096 4.666 4.570 0.000 0.000 0.388 567 c C 0.897 175.013 174.090 0.044 0.000 1.307 567 c CA -0.468 55.867 56.329 0.010 0.000 1.466 567 c CB -1.880 40.633 42.510 0.005 0.000 2.218 567 c HN 0.621 nan 8.230 nan 0.000 0.599 568 V N 7.271 127.214 119.914 0.049 0.000 2.614 568 V HA 0.452 4.572 4.120 0.000 0.000 0.291 568 V C 1.250 177.384 176.094 0.065 0.000 1.049 568 V CA 0.971 63.309 62.300 0.063 0.000 1.038 568 V CB 1.178 33.035 31.823 0.057 0.000 0.980 568 V HN 1.047 nan 8.190 nan 0.000 0.481 569 K N 4.048 124.496 120.400 0.080 0.000 2.026 569 K HA -0.031 4.289 4.320 0.000 0.000 0.208 569 K C 0.855 177.481 176.600 0.043 0.000 1.048 569 K CA 1.912 58.237 56.287 0.064 0.000 0.929 569 K CB -0.840 31.699 32.500 0.066 0.000 0.713 569 K HN 1.049 nan 8.250 nan 0.000 0.439 570 T N -2.721 111.859 114.554 0.044 0.000 2.937 570 T HA 0.374 4.724 4.350 0.000 0.000 0.297 570 T C -0.376 174.350 174.700 0.045 0.000 0.991 570 T CA -0.702 61.419 62.100 0.036 0.000 0.990 570 T CB 0.448 69.335 68.868 0.031 0.000 0.991 570 T HN 0.379 nan 8.240 nan 0.000 0.440 571 c N 6.767 125.389 118.600 0.038 0.000 2.590 571 c HA 0.199 4.769 4.570 0.000 0.000 0.411 571 c C 0.238 174.359 174.090 0.053 0.000 1.420 571 c CA -0.975 55.381 56.329 0.045 0.000 1.643 571 c CB -0.315 42.207 42.510 0.021 0.000 2.528 571 c HN 0.826 nan 8.230 nan 0.000 0.606 572 P HA -0.177 nan 4.420 nan 0.000 0.219 572 P C 0.923 178.256 177.300 0.054 0.000 1.161 572 P CA 2.677 65.844 63.100 0.111 0.000 0.909 572 P CB -0.258 31.562 31.700 0.201 0.000 0.793 573 A N -0.776 122.055 122.820 0.019 0.000 5.695 573 A HA -0.136 4.185 4.320 0.000 0.000 0.297 573 A C 1.090 178.675 177.584 0.001 0.000 1.947 573 A CA 1.157 53.193 52.037 -0.000 0.000 0.717 573 A CB -2.412 16.592 19.000 0.006 0.000 1.252 573 A HN 0.563 nan 8.150 nan 0.000 0.378 574 G N -1.194 107.609 108.800 0.004 0.000 2.401 574 G HA2 0.482 4.442 3.960 0.000 0.000 0.288 574 G HA3 0.482 4.442 3.960 0.000 0.000 0.288 574 G C -0.285 174.627 174.900 0.021 0.000 0.917 574 G CA 0.781 45.884 45.100 0.006 0.000 1.610 574 G HN 1.729 nan 8.290 nan 0.000 0.439 575 V N 2.732 122.659 119.914 0.023 0.000 2.445 575 V HA 0.668 4.788 4.120 0.000 0.000 0.283 575 V C 0.427 176.547 176.094 0.044 0.000 1.014 575 V CA -0.372 61.960 62.300 0.054 0.000 0.852 575 V CB 0.904 32.797 31.823 0.115 0.000 1.021 575 V HN 0.957 nan 8.190 nan 0.000 0.435 576 M N 2.325 121.949 119.600 0.039 0.000 2.508 576 M HA 1.004 5.484 4.480 0.000 0.000 0.327 576 M C 0.755 177.078 176.300 0.038 0.000 1.160 576 M CA 0.301 55.619 55.300 0.030 0.000 0.980 576 M CB 1.529 34.140 32.600 0.018 0.000 1.693 576 M HN 0.788 nan 8.290 nan 0.000 0.452 577 G N -1.241 107.579 108.800 0.035 0.000 2.474 577 G HA2 0.538 4.498 3.960 0.000 0.000 0.182 577 G HA3 0.538 4.498 3.960 0.000 0.000 0.182 577 G C -0.089 174.826 174.900 0.024 0.000 1.702 577 G CA 0.693 45.807 45.100 0.024 0.000 0.708 577 G HN 1.107 nan 8.290 nan 0.000 0.753 578 E N -0.310 119.902 120.200 0.020 0.000 7.504 578 E HA -0.194 4.156 4.350 0.000 0.000 0.337 578 E C 0.366 176.969 176.600 0.006 0.000 0.701 578 E CA 1.156 57.564 56.400 0.014 0.000 1.302 578 E CB -1.855 27.856 29.700 0.018 0.000 0.927 578 E HN 1.721 nan 8.360 nan 0.000 0.263 579 N N 0.814 119.517 118.700 0.004 0.000 2.718 579 N HA -0.259 4.481 4.740 0.000 0.000 0.268 579 N C 0.845 176.356 175.510 0.002 0.000 0.965 579 N CA 2.452 55.503 53.050 0.002 0.000 0.817 579 N CB -2.373 36.114 38.487 0.000 0.000 0.914 579 N HN 2.055 nan 8.380 nan 0.000 0.558 580 N N -4.068 114.634 118.700 0.004 0.000 2.753 580 N HA 0.160 4.900 4.740 0.000 0.000 0.251 580 N C 1.038 176.549 175.510 0.003 0.000 1.097 580 N CA 2.505 55.557 53.050 0.004 0.000 0.786 580 N CB -2.244 36.245 38.487 0.003 0.000 1.137 580 N HN 2.589 nan 8.380 nan 0.000 0.566 581 T N -1.096 113.458 114.554 0.001 0.000 2.733 581 T HA 0.882 5.232 4.350 0.000 0.000 0.294 581 T C 1.299 175.995 174.700 -0.007 0.000 0.956 581 T CA 0.453 62.550 62.100 -0.006 0.000 0.987 581 T CB 0.344 69.203 68.868 -0.015 0.000 0.920 581 T HN 1.930 nan 8.240 nan 0.000 0.470 582 L N 4.392 125.610 121.223 -0.009 0.000 2.873 582 L HA 0.587 4.927 4.340 0.000 0.000 0.236 582 L C 1.003 177.858 176.870 -0.026 0.000 1.375 582 L CA -0.739 54.097 54.840 -0.007 0.000 1.239 582 L CB -1.595 40.463 42.059 -0.001 0.000 1.603 582 L HN 0.929 nan 8.230 nan 0.000 0.430 583 V N -3.110 116.773 119.914 -0.051 0.000 2.540 583 V HA 0.577 4.697 4.120 0.000 0.000 0.297 583 V C 0.803 176.837 176.094 -0.100 0.000 1.024 583 V CA 0.088 62.328 62.300 -0.100 0.000 1.105 583 V CB -1.171 30.551 31.823 -0.169 0.000 0.938 583 V HN 2.301 nan 8.190 nan 0.000 0.482 584 W N 1.224 122.471 121.300 -0.089 0.000 3.401 584 W HA 0.426 5.086 4.660 0.000 0.000 0.421 584 W C -0.170 176.268 176.519 -0.135 0.000 1.660 584 W CA -0.299 56.989 57.345 -0.095 0.000 0.682 584 W CB -2.301 27.109 29.460 -0.083 0.000 2.880 584 W HN 2.234 nan 8.180 nan 0.000 0.942 585 K N -0.414 119.915 120.400 -0.119 0.000 2.561 585 K HA 1.149 5.469 4.320 0.000 0.000 0.254 585 K C -0.339 176.213 176.600 -0.080 0.000 0.942 585 K CA 0.599 56.810 56.287 -0.126 0.000 0.818 585 K CB 0.589 32.986 32.500 -0.172 0.000 1.306 585 K HN 3.057 nan 8.250 nan 0.000 0.435 586 Y N -2.024 118.231 120.300 -0.075 0.000 2.895 586 Y HA 0.676 5.226 4.550 0.000 0.000 0.399 586 Y C -0.871 175.000 175.900 -0.048 0.000 1.127 586 Y CA -0.897 57.173 58.100 -0.050 0.000 1.395 586 Y CB -0.146 38.293 38.460 -0.035 0.000 1.520 586 Y HN 2.171 nan 8.280 nan 0.000 0.527 587 A N 2.684 125.484 122.820 -0.034 0.000 3.330 587 A HA 0.525 4.845 4.320 0.000 0.000 0.256 587 A C -1.092 176.480 177.584 -0.020 0.000 1.185 587 A CA 0.155 52.177 52.037 -0.025 0.000 0.940 587 A CB -0.483 18.506 19.000 -0.018 0.000 1.397 587 A HN 1.303 nan 8.150 nan 0.000 0.678 588 D N 1.605 121.992 120.400 -0.022 0.000 2.348 588 D HA 0.431 5.071 4.640 0.000 0.000 0.253 588 D C 0.475 176.767 176.300 -0.014 0.000 1.161 588 D CA 0.129 54.119 54.000 -0.017 0.000 0.876 588 D CB 1.612 42.402 40.800 -0.017 0.000 1.160 588 D HN 0.478 nan 8.370 nan 0.000 0.459 589 A N 1.622 124.436 122.820 -0.010 0.000 2.401 589 A HA 0.558 4.878 4.320 0.000 0.000 0.259 589 A C 1.416 178.995 177.584 -0.008 0.000 1.103 589 A CA 0.364 52.396 52.037 -0.008 0.000 0.789 589 A CB 0.413 19.410 19.000 -0.005 0.000 1.035 589 A HN 0.949 nan 8.150 nan 0.000 0.491 590 G N -0.336 108.460 108.800 -0.008 0.000 2.345 590 G HA2 0.121 4.081 3.960 0.000 0.000 0.218 590 G HA3 0.121 4.081 3.960 0.000 0.000 0.218 590 G C 0.562 175.456 174.900 -0.010 0.000 1.058 590 G CA 1.114 46.209 45.100 -0.007 0.000 0.632 590 G HN 2.276 nan 8.290 nan 0.000 0.508 591 H N -1.088 117.973 119.070 -0.014 0.000 4.003 591 H HA 1.050 5.606 4.556 0.000 0.000 0.368 591 H C 1.279 176.590 175.328 -0.028 0.000 1.587 591 H CA 1.070 57.106 56.048 -0.020 0.000 1.281 591 H CB 0.210 29.960 29.762 -0.020 0.000 1.104 591 H HN 1.540 nan 8.280 nan 0.000 0.776 592 V N -0.573 119.316 119.914 -0.042 0.000 3.781 592 V HA 0.462 4.583 4.120 0.000 0.000 0.271 592 V C 0.857 176.917 176.094 -0.056 0.000 0.951 592 V CA 0.106 62.370 62.300 -0.061 0.000 0.896 592 V CB 0.061 31.821 31.823 -0.104 0.000 1.224 592 V HN 1.047 nan 8.190 nan 0.000 0.403 593 c N 0.052 118.608 118.600 -0.073 0.000 2.341 593 c HA 0.765 5.335 4.570 0.000 0.000 0.338 593 c C 0.624 174.668 174.090 -0.076 0.000 1.257 593 c CA 0.130 56.421 56.329 -0.064 0.000 1.883 593 c CB -0.515 41.962 42.510 -0.055 0.000 2.334 593 c HN 1.217 nan 8.230 nan 0.000 0.524 594 H N 0.018 119.047 119.070 -0.069 0.000 2.573 594 H HA 0.871 5.427 4.556 0.000 0.000 0.351 594 H C 0.132 175.396 175.328 -0.107 0.000 1.163 594 H CA -0.090 55.914 56.048 -0.073 0.000 1.205 594 H CB 0.523 30.255 29.762 -0.051 0.000 1.605 594 H HN 1.241 nan 8.280 nan 0.000 0.525 595 L N 0.403 121.553 121.223 -0.121 0.000 2.479 595 L HA 0.506 4.846 4.340 0.000 0.000 0.270 595 L C 1.535 178.232 176.870 -0.290 0.000 1.236 595 L CA 0.406 55.141 54.840 -0.175 0.000 0.823 595 L CB -0.807 41.167 42.059 -0.142 0.000 1.098 595 L HN 1.293 nan 8.230 nan 0.000 0.500 596 c N -0.375 118.034 118.600 -0.318 0.000 2.566 596 c HA 0.904 5.474 4.570 0.000 0.000 0.401 596 c C -0.120 173.597 174.090 -0.622 0.000 2.232 596 c CA -0.575 55.493 56.329 -0.434 0.000 1.808 596 c CB 1.128 43.518 42.510 -0.200 0.000 2.068 596 c HN 0.975 nan 8.230 nan 0.000 0.441 597 H N 0.338 119.395 119.070 -0.022 0.000 2.759 597 H HA 0.392 4.949 4.556 0.000 0.000 0.354 597 H C -2.298 173.020 175.328 -0.016 0.000 1.074 597 H CA -1.163 54.874 56.048 -0.018 0.000 1.226 597 H CB 0.626 30.380 29.762 -0.014 0.000 1.648 597 H HN 0.535 nan 8.280 nan 0.000 0.529 598 P HA -0.259 nan 4.420 nan 0.000 0.272 598 P C 1.046 178.361 177.300 0.024 0.000 1.161 598 P CA 1.146 64.271 63.100 0.041 0.000 0.756 598 P CB 0.632 32.355 31.700 0.038 0.000 0.761 599 N N 0.932 119.637 118.700 0.009 0.000 1.978 599 N HA -0.288 4.452 4.740 0.000 0.000 0.217 599 N C -0.491 175.019 175.510 0.000 0.000 0.677 599 N CA 2.226 55.279 53.050 0.004 0.000 4.021 599 N CB -2.041 36.451 38.487 0.008 0.000 0.740 599 N HN 0.504 nan 8.380 nan 0.000 0.276 600 c N 1.401 120.003 118.600 0.004 0.000 0.902 600 c HA -0.097 4.473 4.570 0.000 0.000 0.531 600 c C 1.821 175.907 174.090 -0.007 0.000 1.238 600 c CA 1.025 57.354 56.329 0.000 0.000 1.945 600 c CB -2.446 40.063 42.510 -0.001 0.000 3.465 600 c HN 0.580 nan 8.230 nan 0.000 0.583 601 T N -0.029 114.523 114.554 -0.003 0.000 2.995 601 T HA 0.023 4.373 4.350 0.000 0.000 0.269 601 T C 0.980 175.678 174.700 -0.002 0.000 1.091 601 T CA 1.692 63.791 62.100 -0.003 0.000 1.128 601 T CB -0.130 68.739 68.868 0.001 0.000 0.891 601 T HN 0.797 nan 8.240 nan 0.000 0.492 602 Y N 1.210 121.510 120.300 -0.001 0.000 2.397 602 Y HA 0.591 5.141 4.550 0.000 0.000 0.335 602 Y C 1.183 177.081 175.900 -0.005 0.000 1.213 602 Y CA -1.681 56.419 58.100 -0.001 0.000 1.391 602 Y CB -0.091 38.370 38.460 0.003 0.000 1.293 602 Y HN 0.223 nan 8.280 nan 0.000 0.557 603 G N 1.575 110.373 108.800 -0.005 0.000 2.494 603 G HA2 0.374 4.334 3.960 0.000 0.000 0.297 603 G HA3 0.374 4.334 3.960 0.000 0.000 0.297 603 G C 0.049 174.943 174.900 -0.010 0.000 0.971 603 G CA 0.411 45.505 45.100 -0.009 0.000 1.378 603 G HN 1.507 nan 8.290 nan 0.000 0.456 604 c N 2.859 121.448 118.600 -0.018 0.000 2.307 604 c HA 0.714 5.284 4.570 0.000 0.000 0.340 604 c C 1.354 175.428 174.090 -0.026 0.000 1.275 604 c CA -0.740 55.580 56.329 -0.015 0.000 1.811 604 c CB 0.419 42.917 42.510 -0.020 0.000 2.372 604 c HN 0.642 nan 8.230 nan 0.000 0.531 605 T N 2.670 117.220 114.554 -0.007 0.000 3.595 605 T HA 0.348 4.698 4.350 0.000 0.000 0.185 605 T C 1.305 176.000 174.700 -0.008 0.000 0.714 605 T CA 0.763 62.858 62.100 -0.008 0.000 2.571 605 T CB -0.757 68.113 68.868 0.003 0.000 2.075 605 T HN 1.058 nan 8.240 nan 0.000 0.333 606 G N 1.479 110.290 108.800 0.019 0.000 2.647 606 G HA2 0.285 4.245 3.960 0.000 0.000 0.271 606 G HA3 0.285 4.245 3.960 0.000 0.000 0.271 606 G C -1.624 173.326 174.900 0.083 0.000 1.300 606 G CA -0.709 44.410 45.100 0.033 0.000 0.997 606 G HN 0.378 nan 8.290 nan 0.000 0.533 607 P HA 0.095 nan 4.420 nan 0.000 0.227 607 P C 1.759 179.201 177.300 0.237 0.000 1.161 607 P CA 0.969 64.189 63.100 0.201 0.000 0.788 607 P CB 0.140 31.897 31.700 0.096 0.000 0.822 608 G N 0.150 109.016 108.800 0.110 0.000 2.813 608 G HA2 0.060 4.020 3.960 0.000 0.000 0.208 608 G HA3 0.060 4.020 3.960 0.000 0.000 0.208 608 G C 1.360 176.239 174.900 -0.035 0.000 1.395 608 G CA 2.360 47.476 45.100 0.027 0.000 0.849 608 G HN 0.339 nan 8.290 nan 0.000 0.617 609 L N -2.433 118.788 121.223 -0.003 0.000 1.998 609 L HA 0.775 5.115 4.340 0.000 0.000 0.194 609 L C 1.746 178.634 176.870 0.029 0.000 1.198 609 L CA 1.199 56.021 54.840 -0.030 0.000 1.134 609 L CB -1.049 40.975 42.059 -0.057 0.000 2.366 609 L HN 0.697 nan 8.230 nan 0.000 0.504 610 E N 1.365 121.578 120.200 0.023 0.000 2.030 610 E HA 0.404 4.754 4.350 0.000 0.000 0.267 610 E C 1.313 177.934 176.600 0.035 0.000 1.172 610 E CA 0.892 57.305 56.400 0.023 0.000 1.080 610 E CB -1.065 28.643 29.700 0.014 0.000 1.080 610 E HN 1.461 nan 8.360 nan 0.000 0.446 611 G N -1.099 107.728 108.800 0.045 0.000 2.884 611 G HA2 0.091 4.051 3.960 0.000 0.000 0.198 611 G HA3 0.091 4.051 3.960 0.000 0.000 0.198 611 G C 1.159 176.077 174.900 0.031 0.000 1.083 611 G CA 0.779 45.907 45.100 0.048 0.000 0.740 611 G HN 0.639 nan 8.290 nan 0.000 0.690 612 c N 2.696 121.314 118.600 0.030 0.000 2.994 612 c HA 0.424 4.994 4.570 0.000 0.000 0.284 612 c C -0.785 173.313 174.090 0.014 0.000 1.404 612 c CA -1.243 55.099 56.329 0.021 0.000 1.775 612 c CB -0.802 41.723 42.510 0.025 0.000 2.458 612 c HN 0.471 nan 8.230 nan 0.000 0.593 613 P HA 0.000 nan 4.420 nan 0.000 0.216 613 P CA 0.000 63.105 63.100 0.008 0.000 0.800 613 P CB 0.000 31.704 31.700 0.006 0.000 0.726