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 1g88_1_C DATA FIRST_RESID 285 DATA SEQUENCE NGHLQHHPPM XXXXXXXXXX XXXXXXXPPI SNHPAPEYWC SIAYFEMDVQ DATA SEQUENCE VGETFKVPSS CPIVTVDGYV DPSGGDRFCL GQLSNVHRTE AIERARLHIG DATA SEQUENCE KGVQLECKGE GDVWVRCLSD HAVFVQSYYL DREAGRAPGD AVHKIYPSAY DATA SEQUENCE IKVFDLRQCH RQMQQQAATA QAAAAAQAAA VXXXXXXXXX XXXXAPAISL DATA SEQUENCE SAAAGIGVDD LRRLCILRMS FVKGWGPDYP SQSIKETPCW IEIHLHRALQ DATA SEQUENCE LLDEVLHTMP IADPQP 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 285 N HA 0.000 nan 4.740 nan 0.000 0.220 285 N C 0.000 175.521 175.510 0.018 0.000 1.280 285 N CA 0.000 53.058 53.050 0.014 0.000 0.885 285 N CB 0.000 38.498 38.487 0.019 0.000 1.341 286 G N 1.974 110.786 108.800 0.020 0.000 2.371 286 G HA2 -0.337 3.623 3.960 0.000 0.000 0.299 286 G HA3 -0.337 3.623 3.960 0.000 0.000 0.299 286 G C 0.563 175.457 174.900 -0.011 0.000 1.014 286 G CA 1.041 46.146 45.100 0.009 0.000 1.097 286 G HN 0.841 nan 8.290 nan 0.000 0.512 287 H N -0.735 118.293 119.070 -0.070 0.000 2.395 287 H HA 0.093 4.649 4.556 0.000 0.000 0.299 287 H C 1.451 176.672 175.328 -0.177 0.000 1.070 287 H CA 1.250 57.232 56.048 -0.109 0.000 1.356 287 H CB 0.265 29.973 29.762 -0.090 0.000 1.401 287 H HN 0.506 nan 8.280 nan 0.000 0.524 288 L N 3.049 124.248 121.223 -0.039 0.000 2.290 288 L HA 0.208 4.548 4.340 0.000 0.000 0.284 288 L C -0.740 175.992 176.870 -0.230 0.000 1.078 288 L CA -0.246 54.504 54.840 -0.150 0.000 0.815 288 L CB 1.247 43.297 42.059 -0.015 0.000 1.162 288 L HN 0.056 nan 8.230 nan 0.000 0.435 289 Q N 4.571 124.149 119.800 -0.370 0.000 2.282 289 Q HA 0.387 4.727 4.340 0.000 0.000 0.260 289 Q C -0.995 174.797 176.000 -0.347 0.000 0.964 289 Q CA -0.301 55.321 55.803 -0.301 0.000 0.880 289 Q CB 1.658 30.202 28.738 -0.323 0.000 1.286 289 Q HN 0.636 nan 8.270 nan 0.000 0.445 290 H N 2.404 121.350 119.070 -0.206 0.000 2.467 290 H HA 0.328 4.884 4.556 0.000 0.000 0.326 290 H C -0.341 174.862 175.328 -0.209 0.000 1.094 290 H CA -0.256 55.774 56.048 -0.029 0.000 1.253 290 H CB 1.153 30.991 29.762 0.126 0.000 1.439 290 H HN 0.470 nan 8.280 nan 0.000 0.479 291 H N 3.911 123.163 119.070 0.304 0.000 2.541 291 H HA 0.177 4.733 4.556 -0.000 0.000 0.246 291 H C -2.561 172.994 175.328 0.379 0.000 1.341 291 H CA -1.513 54.670 56.048 0.226 0.000 1.469 291 H CB 1.668 31.492 29.762 0.103 0.000 1.472 291 H HN 0.498 nan 8.280 nan 0.000 0.503 292 P HA 0.184 nan 4.420 nan 0.000 0.281 292 P C -2.701 174.665 177.300 0.111 0.000 1.264 292 P CA -1.941 61.206 63.100 0.078 0.000 0.824 292 P CB 1.196 32.685 31.700 -0.352 0.000 1.092 293 P HA 0.144 nan 4.420 nan 0.000 0.271 293 P C -0.345 176.995 177.300 0.066 0.000 1.226 293 P CA 0.519 63.684 63.100 0.109 0.000 0.765 293 P CB 0.329 32.090 31.700 0.101 0.000 0.835 313 P HA 0.268 nan 4.420 nan 0.000 0.271 313 P C 0.414 177.700 177.300 -0.023 0.000 1.216 313 P CA -0.227 62.869 63.100 -0.007 0.000 0.771 313 P CB 1.170 32.872 31.700 0.003 0.000 0.864 314 I N 0.149 120.686 120.570 -0.054 0.000 2.761 314 I HA -0.060 4.110 4.170 0.000 0.000 0.261 314 I C 1.311 177.354 176.117 -0.122 0.000 1.198 314 I CA 0.918 62.142 61.300 -0.127 0.000 1.482 314 I CB -0.064 37.791 38.000 -0.242 0.000 1.100 314 I HN 0.391 nan 8.210 nan 0.000 0.445 315 S N -0.329 115.338 115.700 -0.054 0.000 2.550 315 S HA 0.332 4.802 4.470 0.000 0.000 0.270 315 S C 0.122 174.745 174.600 0.039 0.000 1.145 315 S CA -0.759 57.440 58.200 -0.002 0.000 0.852 315 S CB 1.251 64.454 63.200 0.005 0.000 1.119 315 S HN 0.043 nan 8.310 nan 0.000 0.465 316 N N 1.292 120.029 118.700 0.061 0.000 2.392 316 N HA -0.001 4.739 4.740 0.000 0.000 0.177 316 N C 0.261 175.823 175.510 0.088 0.000 1.066 316 N CA 0.122 53.204 53.050 0.054 0.000 0.895 316 N CB -0.369 38.137 38.487 0.031 0.000 0.988 316 N HN 0.709 nan 8.380 nan 0.000 0.457 317 H N 3.811 122.886 119.070 0.009 0.000 3.152 317 H HA -0.011 4.545 4.556 0.000 0.000 0.319 317 H C -2.015 173.324 175.328 0.018 0.000 0.994 317 H CA -0.524 55.533 56.048 0.015 0.000 1.370 317 H CB 0.445 30.221 29.762 0.023 0.000 1.322 317 H HN 0.089 nan 8.280 nan 0.000 0.590 318 P HA 0.071 nan 4.420 nan 0.000 0.268 318 P C -0.790 176.638 177.300 0.212 0.000 1.205 318 P CA -0.386 62.808 63.100 0.157 0.000 0.771 318 P CB 0.369 32.104 31.700 0.059 0.000 0.858 319 A N 5.492 128.385 122.820 0.122 0.000 2.565 319 A HA 0.192 4.512 4.320 0.000 0.000 0.237 319 A C -1.765 175.891 177.584 0.120 0.000 1.053 319 A CA -0.571 51.531 52.037 0.108 0.000 0.755 319 A CB -1.648 17.396 19.000 0.074 0.000 0.980 319 A HN 0.446 nan 8.150 nan 0.000 0.506 320 P HA 0.013 nan 4.420 nan 0.000 0.269 320 P C 0.895 178.253 177.300 0.096 0.000 1.217 320 P CA -0.061 63.138 63.100 0.166 0.000 0.783 320 P CB 0.515 32.376 31.700 0.269 0.000 0.898 321 E N 0.583 120.795 120.200 0.019 0.000 2.072 321 E HA -0.154 4.196 4.350 0.000 0.000 0.191 321 E C -0.369 176.031 176.600 -0.333 0.000 0.985 321 E CA 1.126 57.389 56.400 -0.228 0.000 0.801 321 E CB -0.003 29.454 29.700 -0.406 0.000 0.750 321 E HN 0.413 nan 8.360 nan 0.000 0.452 322 Y N -0.906 119.437 120.300 0.072 0.000 2.485 322 Y HA 0.181 4.731 4.550 0.000 0.000 0.345 322 Y C 0.471 176.311 175.900 -0.101 0.000 0.998 322 Y CA -1.170 56.873 58.100 -0.097 0.000 1.059 322 Y CB 0.849 39.120 38.460 -0.316 0.000 1.234 322 Y HN 0.136 nan 8.280 nan 0.000 0.461 323 W N 0.899 122.181 121.300 -0.029 0.000 3.197 323 W HA 0.421 5.081 4.660 0.000 0.000 0.274 323 W C -0.514 175.926 176.519 -0.131 0.000 1.297 323 W CA -0.389 56.937 57.345 -0.032 0.000 1.662 323 W CB -0.360 29.120 29.460 0.033 0.000 1.106 323 W HN 0.566 nan 8.180 nan 0.000 0.663 324 C N 0.057 118.970 119.300 -0.644 0.000 3.275 324 C HA 0.703 5.163 4.460 0.000 0.000 0.345 324 C C -0.571 174.076 174.990 -0.572 0.000 1.257 324 C CA -0.816 57.862 59.018 -0.566 0.000 1.203 324 C CB 1.436 28.831 27.740 -0.575 0.000 1.492 324 C HN 0.087 nan 8.230 nan 0.000 0.484 325 S N 1.222 116.799 115.700 -0.205 0.000 2.519 325 S HA 0.774 5.244 4.470 0.000 0.000 0.309 325 S C -0.763 173.823 174.600 -0.024 0.000 1.100 325 S CA -0.394 57.727 58.200 -0.131 0.000 1.059 325 S CB 0.987 64.200 63.200 0.021 0.000 1.008 325 S HN 0.718 nan 8.310 nan 0.000 0.478 326 I N 2.252 122.784 120.570 -0.063 0.000 2.441 326 I HA 0.686 4.856 4.170 0.000 0.000 0.295 326 I C -0.048 176.122 176.117 0.088 0.000 0.994 326 I CA -0.736 60.599 61.300 0.059 0.000 1.144 326 I CB 1.715 39.754 38.000 0.064 0.000 1.314 326 I HN 0.711 nan 8.210 nan 0.000 0.445 327 A N 5.565 128.508 122.820 0.204 0.000 2.343 327 A HA 0.581 4.901 4.320 0.000 0.000 0.316 327 A C -1.458 176.212 177.584 0.145 0.000 1.104 327 A CA -0.418 51.681 52.037 0.104 0.000 0.768 327 A CB 0.905 19.945 19.000 0.067 0.000 1.213 327 A HN 0.612 nan 8.150 nan 0.000 0.456 328 Y N 2.218 122.456 120.300 -0.104 0.000 2.323 328 Y HA 0.706 5.256 4.550 0.000 0.000 0.331 328 Y C -1.499 174.067 175.900 -0.557 0.000 1.092 328 Y CA -1.192 56.812 58.100 -0.160 0.000 1.150 328 Y CB 0.680 39.081 38.460 -0.098 0.000 1.200 328 Y HN 0.522 nan 8.280 nan 0.000 0.472 329 F N 2.954 122.156 119.950 -1.248 0.000 2.588 329 F HA 0.471 4.998 4.527 -0.000 0.000 0.314 329 F C -0.570 174.491 175.800 -1.232 0.000 1.069 329 F CA -1.030 56.187 58.000 -1.305 0.000 0.931 329 F CB 2.138 39.993 39.000 -1.908 0.000 1.260 329 F HN 0.384 nan 8.300 nan 0.000 0.465 330 E N 3.104 123.021 120.200 -0.472 0.000 2.182 330 E HA 0.476 4.826 4.350 0.000 0.000 0.258 330 E C -0.194 176.434 176.600 0.047 0.000 0.879 330 E CA -0.422 55.855 56.400 -0.205 0.000 0.754 330 E CB 1.018 30.617 29.700 -0.168 0.000 1.162 330 E HN 0.546 nan 8.360 nan 0.000 0.419 331 M N 1.324 121.057 119.600 0.221 0.000 7.319 331 M HA -0.293 4.187 4.480 0.000 0.000 0.298 331 M C 0.618 177.124 176.300 0.342 0.000 0.480 331 M CA 2.085 57.531 55.300 0.242 0.000 1.311 331 M CB -1.790 30.873 32.600 0.105 0.000 0.421 331 M HN 0.755 nan 8.290 nan 0.000 0.605 332 D N 1.670 122.186 120.400 0.193 0.000 2.615 332 D HA 0.500 5.140 4.640 0.000 0.000 0.236 332 D C -0.269 176.154 176.300 0.205 0.000 1.233 332 D CA 0.080 54.203 54.000 0.204 0.000 0.829 332 D CB -0.138 40.718 40.800 0.093 0.000 1.024 332 D HN 0.221 nan 8.370 nan 0.000 0.490 333 V N 0.321 120.353 119.914 0.196 0.000 2.735 333 V HA 0.305 4.425 4.120 0.000 0.000 0.310 333 V C -0.350 175.723 176.094 -0.035 0.000 1.061 333 V CA -0.981 61.381 62.300 0.104 0.000 0.913 333 V CB 2.372 34.229 31.823 0.057 0.000 1.005 333 V HN 0.147 nan 8.190 nan 0.000 0.428 334 Q N 2.715 122.381 119.800 -0.224 0.000 2.360 334 Q HA 0.531 4.871 4.340 0.000 0.000 0.254 334 Q C -1.411 174.363 176.000 -0.376 0.000 0.975 334 Q CA -0.314 55.068 55.803 -0.702 0.000 0.912 334 Q CB 1.668 29.859 28.738 -0.913 0.000 1.212 334 Q HN 0.632 nan 8.270 nan 0.000 0.452 335 V N 3.951 123.657 119.914 -0.346 0.000 2.439 335 V HA 0.670 4.790 4.120 0.000 0.000 0.282 335 V C 0.633 176.751 176.094 0.040 0.000 1.039 335 V CA 0.555 62.803 62.300 -0.087 0.000 0.913 335 V CB 0.761 32.599 31.823 0.026 0.000 0.983 335 V HN 1.054 nan 8.190 nan 0.000 0.460 336 G N 4.670 113.485 108.800 0.026 0.000 2.795 336 G HA2 -0.139 3.821 3.960 0.000 0.000 0.664 336 G HA3 -0.139 3.821 3.960 0.000 0.000 0.664 336 G C -0.561 174.352 174.900 0.021 0.000 1.381 336 G CA -0.558 44.582 45.100 0.066 0.000 0.853 336 G HN 0.700 nan 8.290 nan 0.000 0.545 337 E N -0.535 119.686 120.200 0.035 0.000 2.314 337 E HA 0.469 4.819 4.350 0.000 0.000 0.262 337 E C 0.226 176.796 176.600 -0.051 0.000 1.093 337 E CA -0.351 56.029 56.400 -0.034 0.000 0.908 337 E CB 0.743 30.409 29.700 -0.056 0.000 1.091 337 E HN 0.450 nan 8.360 nan 0.000 0.425 338 T N 2.072 116.555 114.554 -0.119 0.000 2.769 338 T HA 0.039 4.389 4.350 0.000 0.000 0.293 338 T C -0.362 174.175 174.700 -0.272 0.000 0.931 338 T CA 0.100 62.104 62.100 -0.160 0.000 1.139 338 T CB -0.366 68.409 68.868 -0.155 0.000 0.881 338 T HN 0.230 nan 8.240 nan 0.000 0.532 339 F N 4.448 124.032 119.950 -0.611 0.000 2.471 339 F HA 0.286 4.813 4.527 -0.000 0.000 0.365 339 F C 0.660 176.087 175.800 -0.621 0.000 1.095 339 F CA -0.426 57.095 58.000 -0.797 0.000 1.174 339 F CB 0.303 38.307 39.000 -1.661 0.000 1.105 339 F HN 0.334 nan 8.300 nan 0.000 0.535 340 K N 5.759 125.679 120.400 -0.800 0.000 2.213 340 K HA 0.473 4.793 4.320 0.000 0.000 0.270 340 K C -1.170 175.009 176.600 -0.702 0.000 1.002 340 K CA -0.878 54.898 56.287 -0.851 0.000 0.868 340 K CB 1.974 33.619 32.500 -1.424 0.000 1.093 340 K HN 0.353 nan 8.250 nan 0.000 0.454 341 V N 5.028 124.694 119.914 -0.412 0.000 2.364 341 V HA 0.210 4.330 4.120 0.000 0.000 0.272 341 V C -2.226 173.925 176.094 0.095 0.000 1.036 341 V CA -2.399 59.806 62.300 -0.158 0.000 0.880 341 V CB 0.856 32.456 31.823 -0.372 0.000 0.991 341 V HN 0.626 nan 8.190 nan 0.000 0.460 342 P HA 0.113 nan 4.420 nan 0.000 0.267 342 P C 0.832 178.324 177.300 0.321 0.000 1.200 342 P CA 0.257 63.510 63.100 0.255 0.000 0.772 342 P CB 0.614 32.408 31.700 0.157 0.000 0.855 343 S N 0.741 116.598 115.700 0.263 0.000 2.469 343 S HA -0.120 4.350 4.470 0.000 0.000 0.238 343 S C 1.671 176.393 174.600 0.204 0.000 0.998 343 S CA 1.502 59.894 58.200 0.320 0.000 0.957 343 S CB -0.734 62.566 63.200 0.167 0.000 0.764 343 S HN 0.639 nan 8.310 nan 0.000 0.514 344 S N -0.533 115.259 115.700 0.153 0.000 2.561 344 S HA 0.037 4.507 4.470 0.000 0.000 0.225 344 S C 0.708 175.389 174.600 0.134 0.000 0.977 344 S CA -0.070 58.192 58.200 0.104 0.000 0.926 344 S CB -0.537 62.704 63.200 0.069 0.000 0.769 344 S HN 0.447 nan 8.310 nan 0.000 0.533 345 C N 4.164 123.601 119.300 0.228 0.000 2.503 345 C HA 0.452 4.912 4.460 0.000 0.000 0.356 345 C C -0.948 174.276 174.990 0.391 0.000 1.168 345 C CA -1.677 57.497 59.018 0.260 0.000 1.655 345 C CB 0.248 28.152 27.740 0.273 0.000 1.660 345 C HN 0.445 nan 8.230 nan 0.000 0.484 346 P HA -0.117 nan 4.420 nan 0.000 0.220 346 P C 0.129 177.490 177.300 0.102 0.000 1.144 346 P CA 1.461 64.542 63.100 -0.032 0.000 0.800 346 P CB 0.498 32.131 31.700 -0.112 0.000 0.772 347 I N -0.100 120.610 120.570 0.233 0.000 2.418 347 I HA 0.275 4.445 4.170 0.000 0.000 0.287 347 I C -0.215 176.089 176.117 0.311 0.000 1.008 347 I CA -1.025 60.435 61.300 0.267 0.000 1.104 347 I CB 2.846 40.930 38.000 0.140 0.000 1.264 347 I HN -0.305 nan 8.210 nan 0.000 0.438 348 V N 5.737 125.871 119.914 0.366 0.000 2.667 348 V HA 0.567 4.687 4.120 0.000 0.000 0.308 348 V C -0.169 176.019 176.094 0.157 0.000 1.048 348 V CA 0.045 62.481 62.300 0.226 0.000 0.928 348 V CB 2.348 34.259 31.823 0.147 0.000 1.004 348 V HN 0.763 nan 8.190 nan 0.000 0.444 349 T N 5.295 119.900 114.554 0.084 0.000 2.797 349 T HA 0.564 4.914 4.350 0.000 0.000 0.279 349 T C -0.753 173.958 174.700 0.018 0.000 0.991 349 T CA -0.260 61.881 62.100 0.068 0.000 0.979 349 T CB 1.393 70.286 68.868 0.042 0.000 0.943 349 T HN 0.508 nan 8.240 nan 0.000 0.444 350 V N 5.011 124.963 119.914 0.063 0.000 2.325 350 V HA 0.403 4.523 4.120 0.000 0.000 0.280 350 V C -0.435 175.636 176.094 -0.039 0.000 1.016 350 V CA -0.909 61.390 62.300 -0.001 0.000 0.818 350 V CB 0.883 32.803 31.823 0.162 0.000 1.019 350 V HN 1.007 nan 8.190 nan 0.000 0.434 351 D N 3.140 123.466 120.400 -0.123 0.000 2.654 351 D HA 0.552 5.192 4.640 0.000 0.000 0.255 351 D C 0.973 177.149 176.300 -0.207 0.000 1.101 351 D CA -0.224 53.737 54.000 -0.065 0.000 1.116 351 D CB 1.621 42.510 40.800 0.148 0.000 1.348 351 D HN 0.328 nan 8.370 nan 0.000 0.609 352 G N -1.612 107.105 108.800 -0.138 0.000 3.434 352 G HA2 0.163 4.123 3.960 0.000 0.000 0.258 352 G HA3 0.163 4.123 3.960 0.000 0.000 0.258 352 G C -0.389 174.307 174.900 -0.341 0.000 1.128 352 G CA -0.125 44.777 45.100 -0.329 0.000 0.792 352 G HN 0.240 nan 8.290 nan 0.000 0.539 353 Y N -0.423 119.765 120.300 -0.187 0.000 2.455 353 Y HA 0.355 4.905 4.550 0.000 0.000 0.398 353 Y C 1.480 177.299 175.900 -0.135 0.000 1.386 353 Y CA -0.251 57.770 58.100 -0.131 0.000 1.816 353 Y CB 0.540 38.947 38.460 -0.089 0.000 1.740 353 Y HN 0.003 nan 8.280 nan 0.000 0.612 354 V N -2.554 117.418 119.914 0.098 0.000 3.166 354 V HA 0.281 4.401 4.120 0.000 0.000 0.332 354 V C -0.463 175.649 176.094 0.029 0.000 1.434 354 V CA -0.353 61.957 62.300 0.016 0.000 1.121 354 V CB 0.146 31.963 31.823 -0.009 0.000 1.062 354 V HN 0.582 nan 8.190 nan 0.000 0.489 355 D N 3.640 124.068 120.400 0.047 0.000 2.371 355 D HA 0.276 4.916 4.640 0.000 0.000 0.256 355 D C -1.259 175.080 176.300 0.065 0.000 1.193 355 D CA -1.457 52.570 54.000 0.046 0.000 0.881 355 D CB 2.243 43.068 40.800 0.041 0.000 1.143 355 D HN 0.288 nan 8.370 nan 0.000 0.473 356 P HA 0.022 nan 4.420 nan 0.000 0.251 356 P C 1.076 178.440 177.300 0.107 0.000 1.223 356 P CA -0.047 63.106 63.100 0.089 0.000 0.796 356 P CB 0.414 32.146 31.700 0.054 0.000 1.068 357 S N -0.055 115.698 115.700 0.088 0.000 2.448 357 S HA -0.062 4.408 4.470 0.000 0.000 0.247 357 S C 1.452 176.114 174.600 0.103 0.000 1.033 357 S CA 1.309 59.557 58.200 0.079 0.000 1.003 357 S CB -1.297 61.944 63.200 0.068 0.000 0.786 357 S HN 0.637 nan 8.310 nan 0.000 0.495 358 G N 0.121 109.046 108.800 0.208 0.000 2.740 358 G HA2 0.164 4.124 3.960 0.000 0.000 0.250 358 G HA3 0.164 4.124 3.960 0.000 0.000 0.250 358 G C 0.640 175.668 174.900 0.213 0.000 1.358 358 G CA -0.199 45.047 45.100 0.243 0.000 0.897 358 G HN 1.524 nan 8.290 nan 0.000 0.567 359 G N -0.881 107.984 108.800 0.108 0.000 3.076 359 G HA2 0.071 4.031 3.960 0.000 0.000 0.256 359 G HA3 0.071 4.031 3.960 0.000 0.000 0.256 359 G C 0.688 175.767 174.900 0.299 0.000 1.589 359 G CA 1.165 46.348 45.100 0.138 0.000 1.044 359 G HN 2.443 nan 8.290 nan 0.000 0.563 360 D N 0.671 121.223 120.400 0.254 0.000 2.388 360 D HA 0.378 5.018 4.640 0.000 0.000 0.221 360 D C 0.801 177.209 176.300 0.179 0.000 1.133 360 D CA 0.272 54.411 54.000 0.232 0.000 0.831 360 D CB 0.277 41.177 40.800 0.167 0.000 0.962 360 D HN 0.626 nan 8.370 nan 0.000 0.502 361 R N 0.226 120.846 120.500 0.200 0.000 2.508 361 R HA 0.299 4.639 4.340 0.000 0.000 0.283 361 R C -2.041 174.212 176.300 -0.079 0.000 1.120 361 R CA -0.773 55.351 56.100 0.040 0.000 0.958 361 R CB 0.785 31.119 30.300 0.056 0.000 1.215 361 R HN -0.011 nan 8.270 nan 0.000 0.427 362 F N 5.372 124.947 119.950 -0.625 0.000 2.388 362 F HA 0.467 4.994 4.527 -0.000 0.000 0.358 362 F C -0.864 174.720 175.800 -0.360 0.000 1.122 362 F CA -1.290 56.211 58.000 -0.831 0.000 1.056 362 F CB 0.739 38.955 39.000 -1.308 0.000 1.155 362 F HN 0.434 nan 8.300 nan 0.000 0.461 363 C N 7.347 126.540 119.300 -0.178 0.000 2.329 363 C HA 0.405 4.865 4.460 0.000 0.000 0.329 363 C C 0.978 175.651 174.990 -0.528 0.000 1.275 363 C CA -0.658 58.189 59.018 -0.286 0.000 1.726 363 C CB 0.899 28.589 27.740 -0.084 0.000 2.291 363 C HN 0.756 nan 8.230 nan 0.000 0.514 364 L N 2.747 123.563 121.223 -0.678 0.000 2.640 364 L HA 0.235 4.575 4.340 0.000 0.000 0.230 364 L C 2.248 178.811 176.870 -0.512 0.000 1.123 364 L CA 0.861 55.198 54.840 -0.838 0.000 0.900 364 L CB -1.371 39.942 42.059 -1.242 0.000 1.146 364 L HN 0.987 nan 8.230 nan 0.000 0.484 365 G N 0.505 109.093 108.800 -0.352 0.000 2.480 365 G HA2 -0.318 3.642 3.960 0.000 0.000 0.216 365 G HA3 -0.318 3.642 3.960 0.000 0.000 0.216 365 G C 1.359 176.151 174.900 -0.180 0.000 1.200 365 G CA 1.065 46.016 45.100 -0.249 0.000 0.782 365 G HN 0.490 nan 8.290 nan 0.000 0.554 366 Q N 0.460 120.178 119.800 -0.136 0.000 2.172 366 Q HA 0.185 4.525 4.340 0.000 0.000 0.200 366 Q C 1.291 177.244 176.000 -0.079 0.000 0.964 366 Q CA 0.131 55.882 55.803 -0.087 0.000 0.855 366 Q CB -0.912 27.796 28.738 -0.050 0.000 0.918 366 Q HN 0.442 nan 8.270 nan 0.000 0.444 367 L N 1.863 123.025 121.223 -0.101 0.000 2.667 367 L HA -0.072 4.268 4.340 0.000 0.000 0.296 367 L C -0.075 176.774 176.870 -0.036 0.000 1.252 367 L CA 0.187 54.990 54.840 -0.061 0.000 0.891 367 L CB -0.023 41.985 42.059 -0.085 0.000 1.141 367 L HN 0.139 nan 8.230 nan 0.000 0.501 368 S N 2.039 117.727 115.700 -0.020 0.000 2.593 368 S HA 0.537 5.007 4.470 0.000 0.000 0.297 368 S C -0.365 174.221 174.600 -0.023 0.000 1.112 368 S CA -0.733 57.452 58.200 -0.025 0.000 1.043 368 S CB 1.742 64.921 63.200 -0.036 0.000 1.054 368 S HN 0.652 nan 8.310 nan 0.000 0.516 369 N N 0.765 119.443 118.700 -0.036 0.000 2.655 369 N HA 0.111 4.851 4.740 0.000 0.000 0.277 369 N C 0.296 175.748 175.510 -0.097 0.000 1.177 369 N CA -0.519 52.496 53.050 -0.057 0.000 0.882 369 N CB 0.938 39.420 38.487 -0.007 0.000 1.481 369 N HN 0.315 nan 8.380 nan 0.000 0.547 370 V N 0.960 120.751 119.914 -0.205 0.000 2.688 370 V HA -0.097 4.023 4.120 0.000 0.000 0.256 370 V C 1.164 177.130 176.094 -0.213 0.000 1.084 370 V CA 1.400 63.556 62.300 -0.239 0.000 1.103 370 V CB -0.727 30.899 31.823 -0.329 0.000 0.688 370 V HN 0.614 nan 8.190 nan 0.000 0.480 371 H N 0.204 119.270 119.070 -0.008 0.000 2.563 371 H HA 0.311 4.867 4.556 0.000 0.000 0.264 371 H C 1.464 176.791 175.328 -0.002 0.000 0.957 371 H CA 0.122 56.168 56.048 -0.005 0.000 1.173 371 H CB -0.056 29.703 29.762 -0.005 0.000 1.420 371 H HN 0.501 nan 8.280 nan 0.000 0.551 372 R N 2.214 122.762 120.500 0.080 0.000 2.705 372 R HA -0.024 4.316 4.340 0.000 0.000 0.264 372 R C 0.218 176.545 176.300 0.045 0.000 0.988 372 R CA 0.959 57.090 56.100 0.052 0.000 1.103 372 R CB 0.428 30.742 30.300 0.023 0.000 0.950 372 R HN 0.337 nan 8.270 nan 0.000 0.427 373 T N -1.371 113.206 114.554 0.039 0.000 2.888 373 T HA 0.163 4.513 4.350 0.000 0.000 0.288 373 T C 0.816 175.530 174.700 0.023 0.000 1.063 373 T CA -0.830 61.288 62.100 0.031 0.000 1.010 373 T CB 1.621 70.510 68.868 0.034 0.000 1.214 373 T HN 0.732 nan 8.240 nan 0.000 0.533 374 E N -0.051 120.161 120.200 0.020 0.000 2.110 374 E HA -0.099 4.251 4.350 0.000 0.000 0.193 374 E C 2.223 178.836 176.600 0.021 0.000 0.988 374 E CA 1.238 57.647 56.400 0.015 0.000 0.804 374 E CB -0.422 29.287 29.700 0.015 0.000 0.745 374 E HN 0.735 nan 8.360 nan 0.000 0.458 375 A N 0.747 123.584 122.820 0.029 0.000 1.877 375 A HA -0.184 4.136 4.320 0.000 0.000 0.216 375 A C 2.015 179.624 177.584 0.043 0.000 1.186 375 A CA 1.318 53.377 52.037 0.038 0.000 0.620 375 A CB -0.514 18.509 19.000 0.039 0.000 0.822 375 A HN 0.217 nan 8.150 nan 0.000 0.443 376 I N 0.350 120.946 120.570 0.042 0.000 2.264 376 I HA -0.235 3.935 4.170 0.000 0.000 0.248 376 I C 2.346 178.483 176.117 0.033 0.000 1.111 376 I CA 1.560 62.890 61.300 0.050 0.000 1.382 376 I CB -0.491 37.539 38.000 0.050 0.000 1.060 376 I HN 0.405 nan 8.210 nan 0.000 0.418 377 E N 0.008 120.217 120.200 0.014 0.000 2.106 377 E HA -0.187 4.163 4.350 0.000 0.000 0.192 377 E C 2.393 178.975 176.600 -0.031 0.000 0.984 377 E CA 0.780 57.172 56.400 -0.014 0.000 0.806 377 E CB -0.105 29.585 29.700 -0.017 0.000 0.750 377 E HN 0.438 nan 8.360 nan 0.000 0.458 378 R N 0.354 120.852 120.500 -0.004 0.000 2.073 378 R HA -0.093 4.247 4.340 0.000 0.000 0.234 378 R C 2.379 178.688 176.300 0.015 0.000 1.134 378 R CA 1.135 57.236 56.100 0.001 0.000 0.952 378 R CB -0.258 30.074 30.300 0.054 0.000 0.850 378 R HN 0.088 nan 8.270 nan 0.000 0.433 379 A N 1.140 123.995 122.820 0.058 0.000 1.902 379 A HA -0.177 4.143 4.320 0.000 0.000 0.217 379 A C 2.086 179.685 177.584 0.025 0.000 1.181 379 A CA 1.253 53.344 52.037 0.090 0.000 0.623 379 A CB -0.357 18.702 19.000 0.098 0.000 0.818 379 A HN 0.231 nan 8.150 nan 0.000 0.443 380 R N -1.150 119.337 120.500 -0.022 0.000 2.120 380 R HA -0.082 4.258 4.340 0.000 0.000 0.234 380 R C 1.848 178.046 176.300 -0.170 0.000 1.123 380 R CA 1.078 57.126 56.100 -0.087 0.000 0.975 380 R CB -0.472 29.775 30.300 -0.087 0.000 0.866 380 R HN 0.389 nan 8.270 nan 0.000 0.446 381 L N 0.566 121.660 121.223 -0.214 0.000 2.129 381 L HA -0.204 4.136 4.340 0.000 0.000 0.212 381 L C 1.575 178.198 176.870 -0.411 0.000 1.087 381 L CA 1.860 56.494 54.840 -0.342 0.000 0.757 381 L CB -0.586 41.216 42.059 -0.429 0.000 0.896 381 L HN 0.295 nan 8.230 nan 0.000 0.434 382 H N -1.840 117.149 119.070 -0.136 0.000 2.529 382 H HA 0.220 4.776 4.556 -0.000 0.000 0.277 382 H C 2.113 177.370 175.328 -0.119 0.000 1.004 382 H CA 0.126 56.060 56.048 -0.191 0.000 1.167 382 H CB 0.456 29.903 29.762 -0.525 0.000 1.445 382 H HN 0.354 nan 8.280 nan 0.000 0.554 383 I N -0.042 120.498 120.570 -0.049 0.000 2.233 383 I HA -0.098 4.072 4.170 0.000 0.000 0.243 383 I C 1.964 178.083 176.117 0.005 0.000 1.093 383 I CA 0.877 62.133 61.300 -0.073 0.000 1.380 383 I CB -0.336 37.448 38.000 -0.359 0.000 1.067 383 I HN 0.314 nan 8.210 nan 0.000 0.413 384 G N 1.710 110.477 108.800 -0.056 0.000 2.614 384 G HA2 -0.389 3.571 3.960 0.000 0.000 0.303 384 G HA3 -0.389 3.571 3.960 0.000 0.000 0.303 384 G C 0.767 175.817 174.900 0.251 0.000 1.270 384 G CA 0.618 45.751 45.100 0.054 0.000 0.988 384 G HN 0.359 nan 8.290 nan 0.000 0.551 385 K N 2.311 122.895 120.400 0.306 0.000 2.589 385 K HA 0.149 4.469 4.320 0.000 0.000 0.195 385 K C 2.104 178.814 176.600 0.182 0.000 1.040 385 K CA 1.040 57.467 56.287 0.234 0.000 0.950 385 K CB -0.705 31.886 32.500 0.151 0.000 0.781 385 K HN 1.462 nan 8.250 nan 0.000 0.486 386 G N 1.320 110.236 108.800 0.194 0.000 2.661 386 G HA2 -0.386 3.574 3.960 0.000 0.000 0.327 386 G HA3 -0.386 3.574 3.960 0.000 0.000 0.327 386 G C 0.267 175.372 174.900 0.342 0.000 1.320 386 G CA 0.872 46.146 45.100 0.289 0.000 0.997 386 G HN 0.362 nan 8.290 nan 0.000 0.543 387 V N -3.525 116.618 119.914 0.380 0.000 3.164 387 V HA 0.894 5.014 4.120 0.000 0.000 0.313 387 V C -0.324 175.903 176.094 0.222 0.000 1.188 387 V CA -0.003 62.461 62.300 0.274 0.000 1.058 387 V CB 1.917 33.884 31.823 0.240 0.000 1.110 387 V HN 1.170 nan 8.190 nan 0.000 0.453 388 Q N 0.496 120.425 119.800 0.214 0.000 2.304 388 Q HA 0.671 5.011 4.340 0.000 0.000 0.270 388 Q C -1.827 174.335 176.000 0.270 0.000 1.035 388 Q CA -0.596 55.333 55.803 0.211 0.000 0.781 388 Q CB 2.038 30.878 28.738 0.171 0.000 1.261 388 Q HN 0.843 nan 8.270 nan 0.000 0.444 389 L N 3.186 124.593 121.223 0.306 0.000 2.276 389 L HA 0.523 4.863 4.340 0.000 0.000 0.286 389 L C -0.253 176.909 176.870 0.488 0.000 1.024 389 L CA -0.450 54.631 54.840 0.403 0.000 0.826 389 L CB 1.477 43.780 42.059 0.408 0.000 1.211 389 L HN 0.600 nan 8.230 nan 0.000 0.422 390 E N 2.322 122.749 120.200 0.378 0.000 2.202 390 E HA 0.349 4.699 4.350 0.000 0.000 0.272 390 E C -1.485 175.084 176.600 -0.051 0.000 0.951 390 E CA -0.645 55.866 56.400 0.184 0.000 0.813 390 E CB 2.347 32.157 29.700 0.183 0.000 1.151 390 E HN 0.616 nan 8.360 nan 0.000 0.398 391 C N 4.894 123.928 119.300 -0.443 0.000 2.293 391 C HA 0.485 4.945 4.460 0.000 0.000 0.323 391 C C -0.880 173.903 174.990 -0.344 0.000 1.240 391 C CA -0.583 58.038 59.018 -0.661 0.000 1.497 391 C CB -0.775 25.973 27.740 -1.654 0.000 2.171 391 C HN 0.637 nan 8.230 nan 0.000 0.465 392 K N 4.591 124.902 120.400 -0.149 0.000 2.182 392 K HA 0.661 4.981 4.320 0.000 0.000 0.262 392 K C 0.789 177.354 176.600 -0.058 0.000 0.957 392 K CA 0.456 56.674 56.287 -0.114 0.000 0.842 392 K CB 1.626 34.054 32.500 -0.119 0.000 1.099 392 K HN 1.150 nan 8.250 nan 0.000 0.438 393 G N 1.954 110.715 108.800 -0.064 0.000 2.552 393 G HA2 -0.384 3.576 3.960 0.000 0.000 0.265 393 G HA3 -0.384 3.576 3.960 0.000 0.000 0.265 393 G C 0.797 175.678 174.900 -0.031 0.000 1.234 393 G CA 0.544 45.624 45.100 -0.033 0.000 0.944 393 G HN 0.804 nan 8.290 nan 0.000 0.568 394 E N 0.192 120.392 120.200 -0.002 0.000 2.150 394 E HA 0.188 4.538 4.350 0.000 0.000 0.193 394 E C 1.835 178.462 176.600 0.044 0.000 0.985 394 E CA 1.588 57.998 56.400 0.016 0.000 0.814 394 E CB -0.381 29.330 29.700 0.018 0.000 0.752 394 E HN 1.416 nan 8.360 nan 0.000 0.466 395 G N 0.507 109.349 108.800 0.070 0.000 5.068 395 G HA2 0.011 3.971 3.960 0.000 0.000 0.218 395 G HA3 0.011 3.971 3.960 0.000 0.000 0.218 395 G C -1.038 174.010 174.900 0.248 0.000 0.891 395 G CA -0.517 44.675 45.100 0.153 0.000 0.776 395 G HN 0.004 nan 8.290 nan 0.000 0.284 396 D N 1.183 121.673 120.400 0.151 0.000 2.304 396 D HA 0.425 5.065 4.640 0.000 0.000 0.250 396 D C 0.078 176.522 176.300 0.240 0.000 1.107 396 D CA 0.186 54.295 54.000 0.183 0.000 0.885 396 D CB 2.646 43.538 40.800 0.154 0.000 1.192 396 D HN -0.015 nan 8.370 nan 0.000 0.436 397 V N 2.579 122.649 119.914 0.261 0.000 2.513 397 V HA 0.411 4.531 4.120 0.000 0.000 0.299 397 V C -0.555 175.629 176.094 0.150 0.000 1.035 397 V CA -0.806 61.648 62.300 0.257 0.000 0.889 397 V CB 1.350 33.337 31.823 0.272 0.000 0.988 397 V HN 0.465 nan 8.190 nan 0.000 0.440 398 W N 2.438 123.754 121.300 0.026 0.000 2.799 398 W HA 0.802 5.462 4.660 0.000 0.000 0.349 398 W C -0.754 175.820 176.519 0.092 0.000 1.100 398 W CA -0.709 56.625 57.345 -0.019 0.000 1.174 398 W CB 1.918 31.321 29.460 -0.094 0.000 1.427 398 W HN 0.294 nan 8.180 nan 0.000 0.547 399 V N 2.395 122.478 119.914 0.281 0.000 2.638 399 V HA 0.556 4.676 4.120 0.000 0.000 0.306 399 V C -0.640 175.680 176.094 0.376 0.000 1.052 399 V CA -1.356 61.105 62.300 0.269 0.000 0.885 399 V CB 1.885 33.780 31.823 0.119 0.000 0.999 399 V HN 0.495 nan 8.190 nan 0.000 0.424 400 R N 3.099 123.825 120.500 0.377 0.000 2.435 400 R HA 0.465 4.805 4.340 0.000 0.000 0.308 400 R C -0.922 175.517 176.300 0.231 0.000 0.975 400 R CA -0.366 55.955 56.100 0.368 0.000 0.867 400 R CB 1.250 31.726 30.300 0.294 0.000 1.171 400 R HN 0.801 nan 8.270 nan 0.000 0.470 401 C N 6.797 126.217 119.300 0.201 0.000 2.555 401 C HA 0.248 4.708 4.460 0.000 0.000 0.385 401 C C 1.440 176.528 174.990 0.163 0.000 1.296 401 C CA -0.370 58.751 59.018 0.170 0.000 1.757 401 C CB -0.896 26.927 27.740 0.139 0.000 2.445 401 C HN 0.940 nan 8.230 nan 0.000 0.571 402 L N 4.537 125.862 121.223 0.170 0.000 2.515 402 L HA 0.143 4.483 4.340 0.000 0.000 0.223 402 L C 1.672 178.641 176.870 0.165 0.000 1.079 402 L CA 0.152 55.078 54.840 0.145 0.000 0.857 402 L CB -0.653 41.482 42.059 0.126 0.000 1.050 402 L HN 0.693 nan 8.230 nan 0.000 0.476 403 S N 0.175 116.001 115.700 0.209 0.000 2.572 403 S HA -0.067 4.403 4.470 0.000 0.000 0.267 403 S C 0.856 175.584 174.600 0.214 0.000 1.361 403 S CA -0.281 58.065 58.200 0.243 0.000 1.009 403 S CB 0.713 64.103 63.200 0.316 0.000 0.888 403 S HN 0.174 nan 8.310 nan 0.000 0.553 404 D N 0.708 121.250 120.400 0.238 0.000 2.323 404 D HA 0.107 4.747 4.640 0.000 0.000 0.209 404 D C -0.089 176.219 176.300 0.013 0.000 0.973 404 D CA 0.946 55.017 54.000 0.117 0.000 0.874 404 D CB -0.080 40.771 40.800 0.086 0.000 0.930 404 D HN 0.571 nan 8.370 nan 0.000 0.521 405 H N -0.608 118.544 119.070 0.137 0.000 2.472 405 H HA 0.626 5.182 4.556 0.000 0.000 0.338 405 H C 0.089 175.482 175.328 0.109 0.000 1.133 405 H CA -0.764 55.357 56.048 0.122 0.000 1.216 405 H CB 1.428 31.272 29.762 0.137 0.000 1.497 405 H HN -0.118 nan 8.280 nan 0.000 0.500 406 A N 2.048 124.945 122.820 0.129 0.000 2.346 406 A HA 0.507 4.827 4.320 0.000 0.000 0.252 406 A C 0.050 177.617 177.584 -0.028 0.000 1.089 406 A CA -0.131 51.868 52.037 -0.064 0.000 0.797 406 A CB 0.132 18.880 19.000 -0.420 0.000 1.047 406 A HN 0.615 nan 8.150 nan 0.000 0.494 407 V N -2.706 117.113 119.914 -0.159 0.000 3.019 407 V HA 0.857 4.977 4.120 0.000 0.000 0.317 407 V C -1.038 174.889 176.094 -0.279 0.000 1.094 407 V CA -0.922 61.355 62.300 -0.037 0.000 1.000 407 V CB 1.578 33.351 31.823 -0.083 0.000 1.060 407 V HN 0.598 nan 8.190 nan 0.000 0.443 408 F N 1.410 121.313 119.950 -0.079 0.000 2.359 408 F HA 0.667 5.195 4.527 0.001 0.000 0.369 408 F C 0.162 175.980 175.800 0.029 0.000 1.084 408 F CA -0.827 57.105 58.000 -0.112 0.000 1.096 408 F CB 1.376 40.223 39.000 -0.255 0.000 1.335 408 F HN 0.339 nan 8.300 nan 0.000 0.457 409 V N 3.032 123.009 119.914 0.104 0.000 2.834 409 V HA 0.258 4.378 4.120 0.000 0.000 0.301 409 V C -0.001 176.225 176.094 0.221 0.000 1.066 409 V CA -0.552 61.832 62.300 0.141 0.000 1.052 409 V CB 1.666 33.494 31.823 0.008 0.000 1.021 409 V HN 0.645 nan 8.190 nan 0.000 0.480 410 Q N 2.787 122.729 119.800 0.236 0.000 2.381 410 Q HA 0.421 4.761 4.340 0.000 0.000 0.263 410 Q C -1.037 174.996 176.000 0.056 0.000 1.030 410 Q CA -0.100 55.826 55.803 0.206 0.000 0.772 410 Q CB 1.599 30.492 28.738 0.260 0.000 1.232 410 Q HN 0.757 nan 8.270 nan 0.000 0.476 411 S N 3.830 119.495 115.700 -0.058 0.000 2.756 411 S HA 0.297 4.767 4.470 0.000 0.000 0.303 411 S C 0.014 174.575 174.600 -0.066 0.000 1.135 411 S CA -0.399 57.767 58.200 -0.057 0.000 1.066 411 S CB 0.520 63.641 63.200 -0.133 0.000 1.008 411 S HN 0.637 nan 8.310 nan 0.000 0.482 412 Y N 3.238 123.592 120.300 0.090 0.000 2.315 412 Y HA -0.139 4.410 4.550 -0.000 0.000 0.288 412 Y C 1.829 177.767 175.900 0.063 0.000 1.154 412 Y CA 2.085 60.236 58.100 0.085 0.000 1.229 412 Y CB -0.409 38.117 38.460 0.110 0.000 0.980 412 Y HN 0.943 nan 8.280 nan 0.000 0.540 413 Y N -0.189 120.154 120.300 0.071 0.000 2.184 413 Y HA -0.180 4.370 4.550 -0.000 0.000 0.290 413 Y C 1.949 177.782 175.900 -0.112 0.000 1.129 413 Y CA 1.405 59.476 58.100 -0.048 0.000 1.144 413 Y CB -0.577 37.811 38.460 -0.120 0.000 0.995 413 Y HN -0.002 nan 8.280 nan 0.000 0.513 414 L N 0.166 121.256 121.223 -0.221 0.000 2.131 414 L HA -0.218 4.122 4.340 0.000 0.000 0.210 414 L C 1.982 178.749 176.870 -0.172 0.000 1.092 414 L CA 1.342 55.934 54.840 -0.414 0.000 0.759 414 L CB -0.606 40.887 42.059 -0.942 0.000 0.903 414 L HN 0.285 nan 8.230 nan 0.000 0.435 415 D N -0.057 120.297 120.400 -0.076 0.000 2.097 415 D HA -0.203 4.437 4.640 0.000 0.000 0.195 415 D C 2.191 178.474 176.300 -0.027 0.000 0.989 415 D CA 1.079 55.109 54.000 0.050 0.000 0.827 415 D CB -0.079 40.739 40.800 0.029 0.000 0.966 415 D HN 0.116 nan 8.370 nan 0.000 0.456 416 R N 1.337 121.788 120.500 -0.081 0.000 2.083 416 R HA -0.147 4.193 4.340 0.000 0.000 0.237 416 R C 1.922 178.124 176.300 -0.163 0.000 1.137 416 R CA 1.416 57.451 56.100 -0.108 0.000 0.951 416 R CB -0.312 29.910 30.300 -0.131 0.000 0.851 416 R HN 0.044 nan 8.270 nan 0.000 0.434 417 E N 0.278 120.305 120.200 -0.288 0.000 2.038 417 E HA -0.145 4.205 4.350 0.000 0.000 0.195 417 E C 1.814 178.344 176.600 -0.117 0.000 1.000 417 E CA 1.623 57.871 56.400 -0.254 0.000 0.803 417 E CB -0.586 28.892 29.700 -0.370 0.000 0.750 417 E HN 0.480 nan 8.360 nan 0.000 0.448 418 A N 0.345 123.129 122.820 -0.059 0.000 2.248 418 A HA 0.123 4.443 4.320 0.000 0.000 0.210 418 A C 1.540 179.104 177.584 -0.034 0.000 1.174 418 A CA 1.114 53.139 52.037 -0.020 0.000 0.750 418 A CB -0.713 18.309 19.000 0.037 0.000 0.780 418 A HN 0.308 nan 8.150 nan 0.000 0.478 419 G N -0.560 108.215 108.800 -0.042 0.000 2.295 419 G HA2 -0.267 3.693 3.960 0.000 0.000 0.287 419 G HA3 -0.267 3.693 3.960 0.000 0.000 0.287 419 G C 0.087 174.971 174.900 -0.026 0.000 1.055 419 G CA 0.534 45.614 45.100 -0.034 0.000 0.922 419 G HN 0.696 nan 8.290 nan 0.000 0.503 420 R N -0.495 119.992 120.500 -0.023 0.000 2.778 420 R HA 0.713 5.053 4.340 0.000 0.000 0.277 420 R C 0.611 176.907 176.300 -0.007 0.000 0.977 420 R CA -0.415 55.669 56.100 -0.027 0.000 0.950 420 R CB 1.481 31.744 30.300 -0.062 0.000 1.165 420 R HN 0.649 nan 8.270 nan 0.000 0.474 421 A N 3.590 126.410 122.820 -0.000 0.000 2.580 421 A HA 0.103 4.423 4.320 0.000 0.000 0.244 421 A C -2.020 175.590 177.584 0.043 0.000 1.045 421 A CA -0.592 51.461 52.037 0.026 0.000 0.761 421 A CB -0.587 18.431 19.000 0.030 0.000 0.962 421 A HN 0.364 nan 8.150 nan 0.000 0.512 422 P HA 0.100 nan 4.420 nan 0.000 0.257 422 P C 1.182 178.572 177.300 0.150 0.000 1.162 422 P CA 2.144 65.361 63.100 0.195 0.000 0.762 422 P CB 0.274 32.132 31.700 0.263 0.000 0.753 423 G N 3.112 111.842 108.800 -0.117 0.000 2.212 423 G HA2 -0.294 3.666 3.960 0.000 0.000 0.266 423 G HA3 -0.294 3.666 3.960 0.000 0.000 0.266 423 G C 0.478 175.322 174.900 -0.094 0.000 0.978 423 G CA 0.379 45.309 45.100 -0.284 0.000 0.632 423 G HN 0.619 nan 8.290 nan 0.000 0.537 424 D N 0.952 121.319 120.400 -0.054 0.000 3.110 424 D HA 0.627 5.267 4.640 0.000 0.000 0.254 424 D C 0.508 176.606 176.300 -0.337 0.000 1.283 424 D CA 0.926 54.906 54.000 -0.033 0.000 0.944 424 D CB -0.485 40.338 40.800 0.039 0.000 1.066 424 D HN 1.026 nan 8.370 nan 0.000 0.496 425 A N -0.234 122.281 122.820 -0.509 0.000 2.586 425 A HA 0.646 4.966 4.320 0.000 0.000 0.290 425 A C -1.697 175.460 177.584 -0.712 0.000 1.086 425 A CA -0.688 50.811 52.037 -0.896 0.000 0.665 425 A CB 1.491 20.146 19.000 -0.576 0.000 1.279 425 A HN 0.065 nan 8.150 nan 0.000 0.423 426 V N 1.351 120.777 119.914 -0.815 0.000 2.577 426 V HA 0.479 4.599 4.120 0.000 0.000 0.303 426 V C -1.400 174.313 176.094 -0.636 0.000 1.042 426 V CA -0.455 61.444 62.300 -0.668 0.000 0.872 426 V CB 1.774 33.109 31.823 -0.813 0.000 0.998 426 V HN 0.903 nan 8.190 nan 0.000 0.423 427 H N 2.887 121.827 119.070 -0.216 0.000 2.581 427 H HA 0.385 4.941 4.556 -0.000 0.000 0.308 427 H C -0.024 175.178 175.328 -0.210 0.000 1.040 427 H CA -0.440 55.554 56.048 -0.090 0.000 1.231 427 H CB 0.942 30.632 29.762 -0.120 0.000 1.396 427 H HN 0.494 nan 8.280 nan 0.000 0.467 428 K N 4.753 124.997 120.400 -0.260 0.000 2.273 428 K HA 0.143 4.463 4.320 0.000 0.000 0.287 428 K C -0.667 175.669 176.600 -0.440 0.000 1.089 428 K CA -0.567 55.274 56.287 -0.744 0.000 0.909 428 K CB 0.231 32.105 32.500 -1.042 0.000 1.123 428 K HN 0.506 nan 8.250 nan 0.000 0.473 429 I N 6.017 126.358 120.570 -0.382 0.000 2.291 429 I HA 0.092 4.262 4.170 0.000 0.000 0.292 429 I C -0.035 175.983 176.117 -0.166 0.000 1.064 429 I CA -0.612 60.604 61.300 -0.139 0.000 1.269 429 I CB -0.625 37.331 38.000 -0.074 0.000 1.418 429 I HN 0.491 nan 8.210 nan 0.000 0.485 430 Y N 7.224 127.521 120.300 -0.005 0.000 2.480 430 Y HA 0.129 4.679 4.550 0.000 0.000 0.338 430 Y C -1.654 174.278 175.900 0.053 0.000 1.220 430 Y CA -1.383 56.727 58.100 0.016 0.000 1.430 430 Y CB -0.089 38.395 38.460 0.040 0.000 1.311 430 Y HN 0.427 nan 8.280 nan 0.000 0.575 431 P HA -0.058 nan 4.420 nan 0.000 0.262 431 P C 0.198 177.595 177.300 0.162 0.000 1.182 431 P CA 1.510 64.707 63.100 0.161 0.000 0.761 431 P CB 0.675 32.456 31.700 0.136 0.000 0.795 432 S N 0.019 115.807 115.700 0.148 0.000 1.762 432 S HA -0.191 4.279 4.470 0.000 0.000 0.244 432 S C 0.768 175.473 174.600 0.175 0.000 0.965 432 S CA 0.897 59.178 58.200 0.135 0.000 1.348 432 S CB -1.906 61.360 63.200 0.110 0.000 1.653 432 S HN 0.849 nan 8.310 nan 0.000 0.536 433 A N 0.790 123.731 122.820 0.202 0.000 2.561 433 A HA 0.432 4.752 4.320 0.000 0.000 0.234 433 A C -0.310 177.463 177.584 0.315 0.000 1.055 433 A CA 0.998 53.176 52.037 0.236 0.000 0.756 433 A CB -0.108 19.031 19.000 0.232 0.000 0.986 433 A HN 0.978 nan 8.150 nan 0.000 0.505 434 Y N 3.574 123.978 120.300 0.174 0.000 2.628 434 Y HA 0.496 5.045 4.550 -0.000 0.000 0.354 434 Y C -0.526 175.556 175.900 0.304 0.000 1.061 434 Y CA -1.641 56.602 58.100 0.238 0.000 1.251 434 Y CB 0.503 39.098 38.460 0.225 0.000 1.098 434 Y HN 0.690 nan 8.280 nan 0.000 0.626 435 I N 1.485 122.055 120.570 0.001 0.000 2.562 435 I HA 0.580 4.750 4.170 0.000 0.000 0.301 435 I C -0.568 175.173 176.117 -0.627 0.000 1.003 435 I CA -1.203 59.948 61.300 -0.248 0.000 1.127 435 I CB 1.847 39.761 38.000 -0.143 0.000 1.304 435 I HN 0.370 nan 8.210 nan 0.000 0.446 436 K N 4.219 123.859 120.400 -1.267 0.000 2.350 436 K HA 0.292 4.612 4.320 0.000 0.000 0.279 436 K C 0.342 176.507 176.600 -0.725 0.000 1.027 436 K CA -0.109 55.153 56.287 -1.709 0.000 0.969 436 K CB 1.231 32.592 32.500 -1.898 0.000 0.954 436 K HN 0.743 nan 8.250 nan 0.000 0.474 437 V N 1.420 121.001 119.914 -0.555 0.000 3.548 437 V HA 0.389 4.509 4.120 0.000 0.000 0.279 437 V C -0.326 175.662 176.094 -0.176 0.000 1.446 437 V CA -0.342 61.816 62.300 -0.237 0.000 1.023 437 V CB -0.287 31.457 31.823 -0.132 0.000 0.820 437 V HN 0.643 nan 8.190 nan 0.000 0.438 438 F N 1.418 121.033 119.950 -0.559 0.000 2.574 438 F HA 0.718 5.245 4.527 0.000 0.000 0.313 438 F C -1.603 173.835 175.800 -0.602 0.000 1.130 438 F CA -0.875 56.834 58.000 -0.486 0.000 0.936 438 F CB 1.981 40.888 39.000 -0.155 0.000 1.219 438 F HN 0.029 nan 8.300 nan 0.000 0.445 439 D N 7.170 126.695 120.400 -1.458 0.000 2.471 439 D HA 0.184 4.824 4.640 0.000 0.000 0.245 439 D C 0.744 176.538 176.300 -0.843 0.000 1.116 439 D CA -0.259 53.196 54.000 -0.908 0.000 0.853 439 D CB 1.695 42.094 40.800 -0.668 0.000 1.123 439 D HN 0.714 nan 8.370 nan 0.000 0.540 440 L N 3.557 124.516 121.223 -0.441 0.000 1.971 440 L HA -0.225 4.115 4.340 0.000 0.000 0.215 440 L C 2.361 179.185 176.870 -0.076 0.000 1.072 440 L CA 1.463 56.221 54.840 -0.138 0.000 0.758 440 L CB -0.050 42.041 42.059 0.055 0.000 0.889 440 L HN 0.423 nan 8.230 nan 0.000 0.433 441 R N -0.468 119.999 120.500 -0.055 0.000 2.094 441 R HA -0.245 4.095 4.340 0.000 0.000 0.239 441 R C 2.386 178.698 176.300 0.021 0.000 1.137 441 R CA 1.812 57.922 56.100 0.017 0.000 0.943 441 R CB -0.526 29.777 30.300 0.005 0.000 0.850 441 R HN 0.367 nan 8.270 nan 0.000 0.433 442 Q N -0.108 119.666 119.800 -0.044 0.000 2.084 442 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 442 Q C 2.252 178.235 176.000 -0.028 0.000 0.978 442 Q CA 1.948 57.742 55.803 -0.015 0.000 0.844 442 Q CB -0.565 28.196 28.738 0.037 0.000 0.898 442 Q HN 0.501 nan 8.270 nan 0.000 0.426 443 C N 0.275 119.508 119.300 -0.111 0.000 2.432 443 C HA -0.165 4.295 4.460 0.000 0.000 0.277 443 C C 2.797 177.830 174.990 0.072 0.000 1.249 443 C CA 1.465 60.461 59.018 -0.036 0.000 1.725 443 C CB -1.194 26.508 27.740 -0.064 0.000 2.028 443 C HN 0.721 nan 8.230 nan 0.000 0.477 444 H N 0.822 119.891 119.070 -0.002 0.000 2.319 444 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 444 H C 2.466 177.800 175.328 0.010 0.000 1.092 444 H CA 2.560 58.619 56.048 0.020 0.000 1.302 444 H CB -0.490 29.284 29.762 0.020 0.000 1.373 444 H HN 0.518 nan 8.280 nan 0.000 0.497 445 R N -0.261 120.207 120.500 -0.052 0.000 2.083 445 R HA -0.204 4.136 4.340 0.000 0.000 0.237 445 R C 2.422 178.664 176.300 -0.097 0.000 1.137 445 R CA 1.985 58.021 56.100 -0.107 0.000 0.951 445 R CB -0.201 30.086 30.300 -0.021 0.000 0.851 445 R HN 0.381 nan 8.270 nan 0.000 0.434 446 Q N 0.384 120.153 119.800 -0.050 0.000 2.124 446 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 446 Q C 1.948 177.914 176.000 -0.057 0.000 0.977 446 Q CA 1.973 57.752 55.803 -0.041 0.000 0.850 446 Q CB -0.111 28.618 28.738 -0.015 0.000 0.901 446 Q HN 0.420 nan 8.270 nan 0.000 0.429 447 M N -0.248 119.314 119.600 -0.063 0.000 2.084 447 M HA -0.276 4.204 4.480 0.000 0.000 0.259 447 M C 2.296 178.546 176.300 -0.083 0.000 1.072 447 M CA 2.249 57.513 55.300 -0.060 0.000 1.107 447 M CB -0.540 32.042 32.600 -0.031 0.000 1.299 447 M HN 0.291 nan 8.290 nan 0.000 0.413 448 Q N -0.091 119.623 119.800 -0.143 0.000 2.045 448 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 448 Q C 2.083 178.036 176.000 -0.078 0.000 0.991 448 Q CA 1.584 57.312 55.803 -0.124 0.000 0.851 448 Q CB -0.394 28.231 28.738 -0.188 0.000 0.911 448 Q HN 0.590 nan 8.270 nan 0.000 0.418 449 Q N 0.229 119.984 119.800 -0.075 0.000 2.224 449 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 449 Q C 2.052 178.028 176.000 -0.039 0.000 0.970 449 Q CA 1.072 56.846 55.803 -0.049 0.000 0.865 449 Q CB 0.081 28.793 28.738 -0.042 0.000 0.922 449 Q HN 0.418 nan 8.270 nan 0.000 0.445 450 Q N -0.705 119.068 119.800 -0.044 0.000 2.123 450 Q HA -0.060 4.280 4.340 0.000 0.000 0.196 450 Q C 1.906 177.885 176.000 -0.034 0.000 0.958 450 Q CA 0.886 56.667 55.803 -0.037 0.000 0.841 450 Q CB 0.038 28.749 28.738 -0.045 0.000 0.915 450 Q HN 0.346 nan 8.270 nan 0.000 0.455 451 A N 0.846 123.643 122.820 -0.039 0.000 1.902 451 A HA -0.133 4.187 4.320 0.000 0.000 0.217 451 A C 2.256 179.824 177.584 -0.026 0.000 1.181 451 A CA 1.635 53.653 52.037 -0.033 0.000 0.623 451 A CB -0.952 18.027 19.000 -0.035 0.000 0.818 451 A HN 0.513 nan 8.150 nan 0.000 0.443 452 A N -0.871 121.933 122.820 -0.027 0.000 1.883 452 A HA -0.134 4.186 4.320 0.000 0.000 0.217 452 A C 2.306 179.881 177.584 -0.016 0.000 1.186 452 A CA 2.424 54.449 52.037 -0.020 0.000 0.624 452 A CB -1.415 17.572 19.000 -0.022 0.000 0.822 452 A HN 0.436 nan 8.150 nan 0.000 0.444 453 T N 0.300 114.844 114.554 -0.017 0.000 2.788 453 T HA -0.013 4.337 4.350 0.000 0.000 0.268 453 T C 2.166 176.859 174.700 -0.011 0.000 1.044 453 T CA 1.475 63.568 62.100 -0.013 0.000 1.139 453 T CB -0.459 68.401 68.868 -0.013 0.000 0.867 453 T HN 0.623 nan 8.240 nan 0.000 0.454 454 A N 1.662 124.473 122.820 -0.014 0.000 1.851 454 A HA -0.181 4.139 4.320 0.000 0.000 0.216 454 A C 2.386 179.964 177.584 -0.010 0.000 1.195 454 A CA 1.335 53.364 52.037 -0.013 0.000 0.622 454 A CB -0.674 18.316 19.000 -0.017 0.000 0.831 454 A HN 0.326 nan 8.150 nan 0.000 0.444 455 Q N -0.562 119.232 119.800 -0.010 0.000 1.967 455 Q HA -0.269 4.071 4.340 0.000 0.000 0.210 455 Q C 2.538 178.535 176.000 -0.005 0.000 1.005 455 Q CA 1.976 57.775 55.803 -0.007 0.000 0.862 455 Q CB -1.073 27.661 28.738 -0.007 0.000 0.939 455 Q HN 0.636 nan 8.270 nan 0.000 0.417 456 A N 1.260 124.077 122.820 -0.005 0.000 1.896 456 A HA -0.283 4.037 4.320 0.000 0.000 0.220 456 A C 2.379 179.961 177.584 -0.003 0.000 1.206 456 A CA 3.090 55.125 52.037 -0.003 0.000 0.647 456 A CB -1.156 17.842 19.000 -0.004 0.000 0.828 456 A HN 0.488 nan 8.150 nan 0.000 0.455 457 A N -0.529 122.289 122.820 -0.003 0.000 1.903 457 A HA 0.015 4.335 4.320 0.000 0.000 0.219 457 A C 2.564 180.147 177.584 -0.001 0.000 1.191 457 A CA 2.918 54.954 52.037 -0.002 0.000 0.638 457 A CB -1.223 17.776 19.000 -0.003 0.000 0.823 457 A HN 1.318 nan 8.150 nan 0.000 0.451 458 A N -0.327 122.492 122.820 -0.002 0.000 1.845 458 A HA 0.145 4.465 4.320 0.000 0.000 0.215 458 A C 2.576 180.160 177.584 0.000 0.000 1.195 458 A CA 2.429 54.466 52.037 -0.001 0.000 0.616 458 A CB -1.263 17.735 19.000 -0.002 0.000 0.832 458 A HN 1.246 nan 8.150 nan 0.000 0.443 459 A N -0.260 122.560 122.820 -0.000 0.000 1.940 459 A HA 0.112 4.432 4.320 0.000 0.000 0.219 459 A C 2.381 179.966 177.584 0.001 0.000 1.176 459 A CA 2.146 54.184 52.037 0.001 0.000 0.631 459 A CB -0.938 18.063 19.000 0.001 0.000 0.814 459 A HN 1.191 nan 8.150 nan 0.000 0.446 460 A N -1.478 121.342 122.820 0.000 0.000 2.168 460 A HA -0.025 4.295 4.320 0.000 0.000 0.215 460 A C 1.977 179.561 177.584 0.001 0.000 1.152 460 A CA 1.722 53.759 52.037 0.001 0.000 0.716 460 A CB -0.284 18.716 19.000 0.000 0.000 0.794 460 A HN 0.550 nan 8.150 nan 0.000 0.465 461 Q N -0.820 118.980 119.800 0.001 0.000 2.376 461 Q HA 0.293 4.633 4.340 0.000 0.000 0.206 461 Q C 1.881 177.882 176.000 0.002 0.000 0.921 461 Q CA 1.206 57.010 55.803 0.001 0.000 0.911 461 Q CB -0.306 28.432 28.738 0.001 0.000 1.032 461 Q HN 0.506 nan 8.270 nan 0.000 0.510 462 A N 0.255 123.076 122.820 0.002 0.000 1.854 462 A HA 0.095 4.415 4.320 0.000 0.000 0.214 462 A C 2.244 179.829 177.584 0.002 0.000 1.192 462 A CA 1.368 53.406 52.037 0.002 0.000 0.611 462 A CB -1.114 17.887 19.000 0.002 0.000 0.832 462 A HN 0.446 nan 8.150 nan 0.000 0.442 463 A N 0.024 122.845 122.820 0.002 0.000 1.978 463 A HA 0.159 4.479 4.320 0.000 0.000 0.220 463 A C 2.103 179.688 177.584 0.002 0.000 1.170 463 A CA 1.706 53.744 52.037 0.002 0.000 0.636 463 A CB -0.907 18.093 19.000 0.002 0.000 0.810 463 A HN 1.181 nan 8.150 nan 0.000 0.448 464 A N -0.768 122.053 122.820 0.002 0.000 2.215 464 A HA 0.450 4.770 4.320 0.000 0.000 0.208 464 A C 0.393 177.978 177.584 0.002 0.000 1.296 464 A CA 0.705 52.743 52.037 0.002 0.000 0.918 464 A CB -0.746 18.255 19.000 0.002 0.000 0.806 464 A HN 0.370 nan 8.150 nan 0.000 0.490 480 P HA 0.173 nan 4.420 nan 0.000 0.220 480 P C 1.010 178.311 177.300 0.002 0.000 1.154 480 P CA 1.056 64.157 63.100 0.002 0.000 0.837 480 P CB 0.208 31.910 31.700 0.002 0.000 0.815 481 A N 0.653 123.474 122.820 0.002 0.000 2.190 481 A HA 0.312 4.632 4.320 0.000 0.000 0.226 481 A C 0.583 178.168 177.584 0.002 0.000 1.402 481 A CA 0.257 52.296 52.037 0.002 0.000 1.288 481 A CB -1.593 17.408 19.000 0.002 0.000 0.833 481 A HN 0.272 nan 8.150 nan 0.000 0.564 482 I N -0.559 120.012 120.570 0.003 0.000 2.841 482 I HA 0.211 4.381 4.170 0.000 0.000 0.298 482 I C -0.273 175.846 176.117 0.003 0.000 1.304 482 I CA -0.599 60.703 61.300 0.003 0.000 1.019 482 I CB 2.694 40.696 38.000 0.003 0.000 1.282 482 I HN 0.189 nan 8.210 nan 0.000 0.432 483 S N 4.848 120.550 115.700 0.003 0.000 2.525 483 S HA 0.780 5.250 4.470 0.000 0.000 0.290 483 S C -0.847 173.756 174.600 0.004 0.000 1.152 483 S CA -0.679 57.524 58.200 0.004 0.000 1.072 483 S CB 2.135 65.338 63.200 0.004 0.000 1.027 483 S HN 0.415 nan 8.310 nan 0.000 0.500 484 L N 1.606 122.831 121.223 0.004 0.000 2.322 484 L HA 0.854 5.194 4.340 0.000 0.000 0.269 484 L C -0.209 176.663 176.870 0.004 0.000 1.012 484 L CA 0.097 54.939 54.840 0.004 0.000 0.815 484 L CB 2.190 44.251 42.059 0.003 0.000 1.295 484 L HN 0.938 nan 8.230 nan 0.000 0.438 485 S N 1.479 117.181 115.700 0.004 0.000 2.535 485 S HA 0.855 5.325 4.470 0.000 0.000 0.272 485 S C -1.218 173.384 174.600 0.004 0.000 1.149 485 S CA -0.212 57.991 58.200 0.004 0.000 0.888 485 S CB 1.289 64.492 63.200 0.005 0.000 1.110 485 S HN 0.962 nan 8.310 nan 0.000 0.463 486 A N 2.450 125.272 122.820 0.004 0.000 2.316 486 A HA 0.820 5.141 4.320 0.000 0.000 0.284 486 A C 0.570 178.155 177.584 0.003 0.000 1.115 486 A CA -0.010 52.028 52.037 0.003 0.000 0.812 486 A CB 0.359 19.360 19.000 0.002 0.000 1.064 486 A HN 1.403 nan 8.150 nan 0.000 0.489 487 A N 0.787 123.608 122.820 0.002 0.000 2.445 487 A HA 0.489 4.809 4.320 0.000 0.000 0.242 487 A C 1.433 179.016 177.584 -0.001 0.000 1.075 487 A CA 0.332 52.370 52.037 0.001 0.000 0.777 487 A CB -0.143 18.858 19.000 0.001 0.000 1.013 487 A HN 1.941 nan 8.150 nan 0.000 0.493 488 A N 1.929 124.749 122.820 0.000 0.000 1.929 488 A HA 0.221 4.541 4.320 0.000 0.000 0.216 488 A C 1.787 179.365 177.584 -0.011 0.000 1.176 488 A CA 1.608 53.643 52.037 -0.003 0.000 0.628 488 A CB -0.685 18.317 19.000 0.002 0.000 0.816 488 A HN 1.495 nan 8.150 nan 0.000 0.444 489 G N 0.431 109.226 108.800 -0.009 0.000 3.496 489 G HA2 0.403 4.363 3.960 0.000 0.000 0.273 489 G HA3 0.403 4.363 3.960 0.000 0.000 0.273 489 G C 0.369 175.262 174.900 -0.012 0.000 1.279 489 G CA -0.068 45.025 45.100 -0.013 0.000 1.041 489 G HN 0.614 nan 8.290 nan 0.000 0.539 490 I N -2.097 118.466 120.570 -0.012 0.000 2.741 490 I HA 0.433 4.603 4.170 0.000 0.000 0.288 490 I C 1.378 177.486 176.117 -0.015 0.000 1.192 490 I CA 0.177 61.470 61.300 -0.010 0.000 1.426 490 I CB 0.093 38.088 38.000 -0.009 0.000 1.367 490 I HN 0.156 nan 8.210 nan 0.000 0.563 491 G N 3.514 112.307 108.800 -0.012 0.000 2.200 491 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 491 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 491 G C 0.753 175.639 174.900 -0.022 0.000 0.993 491 G CA 0.557 45.647 45.100 -0.016 0.000 0.701 491 G HN 0.759 nan 8.290 nan 0.000 0.524 492 V N -0.315 119.587 119.914 -0.020 0.000 2.626 492 V HA -0.101 4.019 4.120 0.000 0.000 0.252 492 V C 2.341 178.425 176.094 -0.017 0.000 1.067 492 V CA 2.607 64.893 62.300 -0.023 0.000 1.081 492 V CB -0.231 31.578 31.823 -0.023 0.000 0.686 492 V HN 0.593 nan 8.190 nan 0.000 0.468 493 D N 0.106 120.500 120.400 -0.010 0.000 2.085 493 D HA -0.176 4.464 4.640 0.000 0.000 0.199 493 D C 1.906 178.195 176.300 -0.019 0.000 0.981 493 D CA 1.313 55.311 54.000 -0.003 0.000 0.834 493 D CB -0.067 40.738 40.800 0.008 0.000 0.992 493 D HN 0.367 nan 8.370 nan 0.000 0.457 494 D N -0.016 120.367 120.400 -0.028 0.000 2.228 494 D HA -0.156 4.484 4.640 0.000 0.000 0.203 494 D C 2.189 178.419 176.300 -0.118 0.000 0.988 494 D CA 0.589 54.551 54.000 -0.063 0.000 0.864 494 D CB 0.045 40.817 40.800 -0.046 0.000 0.928 494 D HN 0.352 nan 8.370 nan 0.000 0.469 495 L N 0.612 121.788 121.223 -0.078 0.000 2.007 495 L HA -0.155 4.185 4.340 0.000 0.000 0.205 495 L C 2.629 179.459 176.870 -0.068 0.000 1.073 495 L CA 1.031 55.824 54.840 -0.078 0.000 0.744 495 L CB -0.332 41.700 42.059 -0.046 0.000 0.898 495 L HN -0.016 nan 8.230 nan 0.000 0.435 496 R N 0.432 120.910 120.500 -0.036 0.000 2.159 496 R HA -0.169 4.171 4.340 0.000 0.000 0.237 496 R C 2.040 178.318 176.300 -0.036 0.000 1.131 496 R CA 1.258 57.350 56.100 -0.013 0.000 0.982 496 R CB -0.746 29.565 30.300 0.018 0.000 0.868 496 R HN 0.228 nan 8.270 nan 0.000 0.453 497 R N 0.610 121.069 120.500 -0.068 0.000 2.148 497 R HA 0.053 4.393 4.340 0.000 0.000 0.227 497 R C 1.958 178.189 176.300 -0.116 0.000 1.103 497 R CA 1.302 57.364 56.100 -0.062 0.000 0.983 497 R CB -0.382 29.889 30.300 -0.048 0.000 0.874 497 R HN 0.288 nan 8.270 nan 0.000 0.451 498 L N -0.387 120.698 121.223 -0.230 0.000 2.456 498 L HA -0.137 4.203 4.340 0.000 0.000 0.224 498 L C 1.399 178.349 176.870 0.134 0.000 1.148 498 L CA 0.438 55.189 54.840 -0.148 0.000 0.825 498 L CB -0.032 41.950 42.059 -0.128 0.000 0.937 498 L HN 0.289 nan 8.230 nan 0.000 0.450 499 C N -0.676 118.652 119.300 0.047 0.000 2.974 499 C HA 0.387 4.847 4.460 0.000 0.000 0.282 499 C C 0.960 175.860 174.990 -0.149 0.000 1.292 499 C CA -0.713 58.296 59.018 -0.015 0.000 1.710 499 C CB -0.783 26.964 27.740 0.012 0.000 2.036 499 C HN 0.177 nan 8.230 nan 0.000 0.629 500 I N 0.784 121.300 120.570 -0.091 0.000 2.603 500 I HA 0.490 4.660 4.170 0.000 0.000 0.300 500 I C -0.603 175.507 176.117 -0.011 0.000 1.017 500 I CA -0.448 60.758 61.300 -0.157 0.000 1.098 500 I CB 1.579 39.411 38.000 -0.281 0.000 1.279 500 I HN -0.073 nan 8.210 nan 0.000 0.437 501 L N 5.203 126.418 121.223 -0.014 0.000 2.333 501 L HA 0.660 5.000 4.340 0.000 0.000 0.269 501 L C -0.505 176.422 176.870 0.094 0.000 1.010 501 L CA -0.768 54.108 54.840 0.061 0.000 0.818 501 L CB 2.005 44.097 42.059 0.055 0.000 1.306 501 L HN 0.511 nan 8.230 nan 0.000 0.430 502 R N 3.206 123.777 120.500 0.119 0.000 2.574 502 R HA 0.705 5.045 4.340 0.000 0.000 0.288 502 R C -1.241 175.166 176.300 0.178 0.000 1.004 502 R CA -0.677 55.516 56.100 0.155 0.000 0.895 502 R CB 2.629 32.968 30.300 0.065 0.000 1.191 502 R HN 0.684 nan 8.270 nan 0.000 0.444 503 M N -0.322 119.391 119.600 0.188 0.000 2.378 503 M HA 0.486 4.966 4.480 0.000 0.000 0.289 503 M C -1.238 175.138 176.300 0.127 0.000 1.136 503 M CA -0.524 54.858 55.300 0.137 0.000 0.917 503 M CB 2.549 35.134 32.600 -0.026 0.000 1.669 503 M HN 0.348 nan 8.290 nan 0.000 0.461 504 S N 2.999 118.833 115.700 0.223 0.000 2.437 504 S HA 0.705 5.175 4.470 0.000 0.000 0.305 504 S C -1.057 173.659 174.600 0.193 0.000 1.109 504 S CA -0.570 57.783 58.200 0.254 0.000 1.099 504 S CB 0.366 63.719 63.200 0.255 0.000 1.004 504 S HN 0.565 nan 8.310 nan 0.000 0.475 505 F N 4.298 124.422 119.950 0.289 0.000 2.382 505 F HA 0.347 4.874 4.527 -0.000 0.000 0.331 505 F C 1.665 177.585 175.800 0.200 0.000 1.121 505 F CA -0.018 58.124 58.000 0.237 0.000 1.183 505 F CB 0.695 39.805 39.000 0.182 0.000 1.207 505 F HN 0.497 nan 8.300 nan 0.000 0.555 506 V N -1.751 118.392 119.914 0.382 0.000 0.532 506 V HA -0.409 3.711 4.120 0.000 0.000 0.092 506 V C 0.241 176.451 176.094 0.192 0.000 2.164 506 V CA 1.809 64.245 62.300 0.226 0.000 3.538 506 V CB -1.389 30.497 31.823 0.105 0.000 0.829 506 V HN 0.738 nan 8.190 nan 0.000 0.866 507 K N 1.581 122.025 120.400 0.073 0.000 2.182 507 K HA 0.659 4.979 4.320 0.000 0.000 0.262 507 K C 0.221 176.427 176.600 -0.657 0.000 0.957 507 K CA 0.549 56.730 56.287 -0.177 0.000 0.842 507 K CB 1.623 34.077 32.500 -0.077 0.000 1.099 507 K HN 0.575 nan 8.250 nan 0.000 0.438 508 G N 1.147 109.019 108.800 -1.546 0.000 2.557 508 G HA2 0.621 4.581 3.960 0.000 0.000 0.302 508 G HA3 0.621 4.581 3.960 0.000 0.000 0.302 508 G C -1.151 173.029 174.900 -1.200 0.000 1.311 508 G CA -0.720 42.912 45.100 -2.446 0.000 1.030 508 G HN 0.713 nan 8.290 nan 0.000 0.509 509 W N -2.390 118.256 121.300 -1.090 0.000 3.042 509 W HA 0.751 5.411 4.660 0.000 0.000 0.342 509 W C 0.097 176.555 176.519 -0.103 0.000 1.240 509 W CA -0.712 56.364 57.345 -0.448 0.000 1.166 509 W CB 0.840 30.099 29.460 -0.335 0.000 1.469 509 W HN 1.681 nan 8.180 nan 0.000 0.579 510 G N 0.062 108.940 108.800 0.131 0.000 2.343 510 G HA2 -0.009 3.951 3.960 0.000 0.000 0.562 510 G HA3 -0.009 3.951 3.960 0.000 0.000 0.562 510 G C -2.553 172.331 174.900 -0.026 0.000 1.269 510 G CA -0.390 44.673 45.100 -0.061 0.000 1.011 510 G HN 0.438 nan 8.290 nan 0.000 0.498 511 P HA -0.015 nan 4.420 nan 0.000 0.213 511 P C 1.010 178.255 177.300 -0.093 0.000 1.170 511 P CA 1.950 64.981 63.100 -0.115 0.000 0.902 511 P CB -0.112 31.505 31.700 -0.139 0.000 0.789 512 D N -3.163 117.153 120.400 -0.140 0.000 2.390 512 D HA -0.057 4.583 4.640 0.000 0.000 0.235 512 D C -0.127 175.836 176.300 -0.561 0.000 1.040 512 D CA 0.895 54.701 54.000 -0.324 0.000 0.923 512 D CB -0.509 40.046 40.800 -0.408 0.000 0.886 512 D HN 0.298 nan 8.370 nan 0.000 0.532 513 Y N -1.142 119.119 120.300 -0.065 0.000 2.499 513 Y HA 0.287 4.836 4.550 -0.000 0.000 0.347 513 Y C -1.624 174.251 175.900 -0.041 0.000 0.987 513 Y CA -2.406 55.659 58.100 -0.060 0.000 1.044 513 Y CB 1.825 40.228 38.460 -0.094 0.000 1.245 513 Y HN -0.237 nan 8.280 nan 0.000 0.461 514 P HA -0.055 nan 4.420 nan 0.000 0.237 514 P C 0.204 177.541 177.300 0.061 0.000 1.178 514 P CA 0.719 63.859 63.100 0.067 0.000 0.766 514 P CB 0.581 32.315 31.700 0.056 0.000 0.876 515 S N 0.638 116.393 115.700 0.092 0.000 2.474 515 S HA 0.197 4.667 4.470 0.000 0.000 0.320 515 S C 1.149 175.798 174.600 0.082 0.000 1.067 515 S CA -0.542 57.685 58.200 0.046 0.000 1.127 515 S CB 0.290 63.498 63.200 0.012 0.000 0.971 515 S HN -0.155 nan 8.310 nan 0.000 0.472 516 Q N 1.961 121.781 119.800 0.033 0.000 2.364 516 Q HA 0.049 4.389 4.340 0.000 0.000 0.207 516 Q C 0.644 176.680 176.000 0.061 0.000 0.970 516 Q CA 0.546 56.375 55.803 0.042 0.000 0.888 516 Q CB -0.087 28.648 28.738 -0.005 0.000 0.951 516 Q HN 0.801 nan 8.270 nan 0.000 0.469 517 S N -1.949 113.694 115.700 -0.095 0.000 2.570 517 S HA 0.328 4.798 4.470 0.000 0.000 0.270 517 S C 0.607 174.666 174.600 -0.902 0.000 1.149 517 S CA -0.785 57.182 58.200 -0.388 0.000 0.837 517 S CB 0.713 63.729 63.200 -0.307 0.000 1.124 517 S HN -0.055 nan 8.310 nan 0.000 0.465 518 I N 1.842 121.396 120.570 -1.694 0.000 2.181 518 I HA -0.225 3.945 4.170 0.000 0.000 0.247 518 I C 2.058 177.259 176.117 -1.526 0.000 1.081 518 I CA 2.207 62.322 61.300 -1.976 0.000 1.340 518 I CB -0.395 36.341 38.000 -2.107 0.000 1.036 518 I HN 0.896 nan 8.210 nan 0.000 0.417 519 K N 0.024 119.759 120.400 -1.109 0.000 2.591 519 K HA 0.014 4.334 4.320 0.000 0.000 0.197 519 K C 0.977 177.426 176.600 -0.253 0.000 1.026 519 K CA 0.914 56.851 56.287 -0.584 0.000 1.127 519 K CB -0.323 31.979 32.500 -0.329 0.000 0.871 519 K HN 0.463 nan 8.250 nan 0.000 0.507 520 E N 1.201 121.212 120.200 -0.315 0.000 2.583 520 E HA 0.009 4.359 4.350 0.000 0.000 0.213 520 E C -0.452 176.091 176.600 -0.095 0.000 0.989 520 E CA -0.120 56.193 56.400 -0.145 0.000 0.991 520 E CB 1.050 30.672 29.700 -0.130 0.000 1.040 520 E HN 0.448 nan 8.360 nan 0.000 0.481 521 T N -1.462 113.014 114.554 -0.131 0.000 2.907 521 T HA 0.225 4.575 4.350 0.000 0.000 0.284 521 T C -1.667 173.125 174.700 0.153 0.000 1.004 521 T CA -2.000 60.090 62.100 -0.017 0.000 1.063 521 T CB 1.900 70.715 68.868 -0.088 0.000 0.992 521 T HN -0.253 nan 8.240 nan 0.000 0.483 522 P HA 0.004 nan 4.420 nan 0.000 0.216 522 P C 0.363 177.767 177.300 0.173 0.000 1.150 522 P CA 0.724 63.908 63.100 0.140 0.000 0.837 522 P CB -0.255 31.513 31.700 0.113 0.000 0.786 523 C N -1.189 118.278 119.300 0.278 0.000 2.833 523 C HA 0.708 5.168 4.460 0.000 0.000 0.383 523 C C -0.662 174.653 174.990 0.542 0.000 1.058 523 C CA -1.145 58.051 59.018 0.297 0.000 1.259 523 C CB 0.032 27.997 27.740 0.375 0.000 1.726 523 C HN 0.463 nan 8.230 nan 0.000 0.484 524 W N 2.464 123.898 121.300 0.223 0.000 3.040 524 W HA 0.882 5.542 4.660 -0.001 0.000 0.344 524 W C -1.262 175.474 176.519 0.362 0.000 1.201 524 W CA -1.756 55.747 57.345 0.263 0.000 1.119 524 W CB 0.726 30.194 29.460 0.013 0.000 1.478 524 W HN 0.888 nan 8.180 nan 0.000 0.586 525 I N -0.979 119.915 120.570 0.540 0.000 2.730 525 I HA 0.611 4.781 4.170 0.000 0.000 0.298 525 I C -1.083 175.309 176.117 0.458 0.000 1.089 525 I CA -0.952 60.609 61.300 0.436 0.000 1.041 525 I CB 2.779 41.056 38.000 0.463 0.000 1.235 525 I HN 0.535 nan 8.210 nan 0.000 0.423 526 E N 5.337 125.792 120.200 0.426 0.000 2.145 526 E HA 0.581 4.931 4.350 0.000 0.000 0.270 526 E C -1.537 175.247 176.600 0.306 0.000 0.906 526 E CA -0.799 55.826 56.400 0.375 0.000 0.761 526 E CB 1.849 31.806 29.700 0.428 0.000 1.116 526 E HN 0.671 nan 8.360 nan 0.000 0.408 527 I N 4.324 125.010 120.570 0.194 0.000 2.354 527 I HA 0.215 4.385 4.170 0.000 0.000 0.286 527 I C -0.712 175.451 176.117 0.077 0.000 1.007 527 I CA -0.766 60.619 61.300 0.142 0.000 1.167 527 I CB 0.978 39.032 38.000 0.089 0.000 1.320 527 I HN 0.508 nan 8.210 nan 0.000 0.458 528 H N 6.094 125.199 119.070 0.059 0.000 2.652 528 H HA 0.319 4.875 4.556 -0.000 0.000 0.298 528 H C -0.628 174.761 175.328 0.102 0.000 1.076 528 H CA -0.496 55.600 56.048 0.079 0.000 1.360 528 H CB 0.836 30.669 29.762 0.118 0.000 1.421 528 H HN 0.273 nan 8.280 nan 0.000 0.464 529 L N 4.556 125.824 121.223 0.075 0.000 2.325 529 L HA 0.049 4.389 4.340 0.000 0.000 0.284 529 L C 1.490 178.492 176.870 0.219 0.000 1.089 529 L CA 0.508 55.383 54.840 0.059 0.000 0.836 529 L CB -0.392 41.484 42.059 -0.305 0.000 1.184 529 L HN 0.848 nan 8.230 nan 0.000 0.444 530 H N 1.932 121.066 119.070 0.108 0.000 2.270 530 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 530 H C 1.732 177.109 175.328 0.081 0.000 1.077 530 H CA 1.286 57.399 56.048 0.108 0.000 1.294 530 H CB 0.536 30.385 29.762 0.145 0.000 1.371 530 H HN 0.417 nan 8.280 nan 0.000 0.491 531 R N 1.537 122.180 120.500 0.238 0.000 2.103 531 R HA -0.142 4.198 4.340 0.000 0.000 0.242 531 R C 2.306 178.667 176.300 0.101 0.000 1.142 531 R CA 1.569 57.748 56.100 0.132 0.000 0.960 531 R CB -0.820 29.566 30.300 0.143 0.000 0.858 531 R HN 0.335 nan 8.270 nan 0.000 0.439 532 A N -0.100 122.802 122.820 0.137 0.000 1.902 532 A HA -0.086 4.234 4.320 0.000 0.000 0.217 532 A C 1.965 179.611 177.584 0.103 0.000 1.181 532 A CA 1.241 53.377 52.037 0.166 0.000 0.623 532 A CB -0.519 18.591 19.000 0.185 0.000 0.818 532 A HN 0.293 nan 8.150 nan 0.000 0.443 533 L N 0.067 121.329 121.223 0.065 0.000 2.131 533 L HA -0.181 4.159 4.340 0.000 0.000 0.210 533 L C 2.619 179.493 176.870 0.007 0.000 1.092 533 L CA 1.794 56.654 54.840 0.035 0.000 0.759 533 L CB -1.055 41.012 42.059 0.014 0.000 0.903 533 L HN 0.509 nan 8.230 nan 0.000 0.435 534 Q N -1.072 118.711 119.800 -0.028 0.000 2.016 534 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 534 Q C 2.291 178.264 176.000 -0.045 0.000 0.978 534 Q CA 1.225 56.965 55.803 -0.104 0.000 0.833 534 Q CB -0.277 28.281 28.738 -0.300 0.000 0.895 534 Q HN 0.427 nan 8.270 nan 0.000 0.427 535 L N 0.556 121.773 121.223 -0.011 0.000 2.081 535 L HA -0.231 4.109 4.340 0.000 0.000 0.212 535 L C 2.410 179.350 176.870 0.117 0.000 1.080 535 L CA 0.673 55.550 54.840 0.062 0.000 0.754 535 L CB -0.487 41.626 42.059 0.090 0.000 0.893 535 L HN 0.263 nan 8.230 nan 0.000 0.433 536 L N -0.272 121.004 121.223 0.089 0.000 2.217 536 L HA -0.156 4.184 4.340 0.000 0.000 0.211 536 L C 1.919 178.807 176.870 0.030 0.000 1.107 536 L CA 1.670 56.548 54.840 0.063 0.000 0.783 536 L CB -0.560 41.525 42.059 0.044 0.000 0.919 536 L HN 0.134 nan 8.230 nan 0.000 0.442 537 D N -0.283 120.140 120.400 0.039 0.000 2.097 537 D HA -0.196 4.444 4.640 0.000 0.000 0.195 537 D C 2.007 178.379 176.300 0.119 0.000 0.989 537 D CA 1.475 55.502 54.000 0.045 0.000 0.827 537 D CB 0.105 40.972 40.800 0.112 0.000 0.966 537 D HN 0.499 nan 8.370 nan 0.000 0.456 538 E N -0.316 119.987 120.200 0.172 0.000 2.051 538 E HA -0.136 4.214 4.350 0.000 0.000 0.192 538 E C 2.334 179.022 176.600 0.146 0.000 0.991 538 E CA 0.831 57.355 56.400 0.208 0.000 0.799 538 E CB 0.012 29.813 29.700 0.169 0.000 0.748 538 E HN 0.129 nan 8.360 nan 0.000 0.449 539 V N 1.654 121.631 119.914 0.104 0.000 2.324 539 V HA -0.275 3.845 4.120 0.000 0.000 0.250 539 V C 2.299 178.400 176.094 0.013 0.000 1.060 539 V CA 1.590 63.927 62.300 0.061 0.000 1.042 539 V CB -0.436 31.410 31.823 0.038 0.000 0.650 539 V HN 0.280 nan 8.190 nan 0.000 0.450 540 L N -0.986 120.208 121.223 -0.049 0.000 2.141 540 L HA -0.121 4.219 4.340 0.000 0.000 0.209 540 L C 2.135 178.908 176.870 -0.162 0.000 1.094 540 L CA 1.078 55.833 54.840 -0.141 0.000 0.763 540 L CB -0.664 41.246 42.059 -0.248 0.000 0.908 540 L HN 0.435 nan 8.230 nan 0.000 0.437 541 H N -0.591 118.499 119.070 0.033 0.000 2.566 541 H HA 0.068 4.624 4.556 0.000 0.000 0.280 541 H C 1.228 176.575 175.328 0.030 0.000 1.042 541 H CA 1.028 57.095 56.048 0.032 0.000 1.168 541 H CB -0.032 29.754 29.762 0.039 0.000 1.340 541 H HN 0.350 nan 8.280 nan 0.000 0.597 542 T N -2.725 111.891 114.554 0.103 0.000 3.252 542 T HA 0.220 4.570 4.350 0.000 0.000 0.286 542 T C 0.472 175.197 174.700 0.042 0.000 1.013 542 T CA -0.511 61.633 62.100 0.074 0.000 0.914 542 T CB 0.117 69.026 68.868 0.067 0.000 1.131 542 T HN -0.129 nan 8.240 nan 0.000 0.529 543 M N 3.693 123.312 119.600 0.032 0.000 2.318 543 M HA 0.417 4.897 4.480 0.000 0.000 0.347 543 M C -2.460 173.853 176.300 0.021 0.000 1.175 543 M CA -3.000 52.309 55.300 0.014 0.000 1.075 543 M CB 0.793 33.390 32.600 -0.004 0.000 1.614 543 M HN -0.001 nan 8.290 nan 0.000 0.456 544 P HA 0.069 nan 4.420 nan 0.000 0.261 544 P C -0.180 177.131 177.300 0.017 0.000 1.203 544 P CA -0.136 62.974 63.100 0.017 0.000 0.767 544 P CB -0.006 31.701 31.700 0.011 0.000 0.785 545 I N 2.276 122.860 120.570 0.023 0.000 2.996 545 I HA -0.141 4.029 4.170 0.000 0.000 0.311 545 I C 1.316 177.443 176.117 0.016 0.000 1.219 545 I CA 0.104 61.418 61.300 0.023 0.000 1.452 545 I CB -0.501 37.514 38.000 0.025 0.000 1.319 545 I HN 0.433 nan 8.210 nan 0.000 0.564 546 A N 5.736 128.565 122.820 0.015 0.000 2.484 546 A HA 0.128 4.448 4.320 0.000 0.000 0.268 546 A C 0.110 177.701 177.584 0.011 0.000 1.114 546 A CA -0.102 51.941 52.037 0.011 0.000 0.780 546 A CB -0.271 18.734 19.000 0.009 0.000 1.061 546 A HN 0.703 nan 8.150 nan 0.000 0.505 547 D N 3.607 124.013 120.400 0.009 0.000 2.469 547 D HA 0.420 5.060 4.640 0.000 0.000 0.251 547 D C -2.380 173.924 176.300 0.007 0.000 1.173 547 D CA -1.376 52.629 54.000 0.009 0.000 0.882 547 D CB 1.350 42.155 40.800 0.009 0.000 1.129 547 D HN 0.348 nan 8.370 nan 0.000 0.549 548 P HA 0.024 nan 4.420 nan 0.000 0.258 548 P C -0.705 176.598 177.300 0.005 0.000 1.187 548 P CA -0.082 63.022 63.100 0.006 0.000 0.767 548 P CB 0.543 32.246 31.700 0.006 0.000 0.770 549 Q N 5.576 125.379 119.800 0.005 0.000 2.245 549 Q HA 0.472 4.812 4.340 0.000 0.000 0.256 549 Q C -2.667 173.336 176.000 0.004 0.000 0.942 549 Q CA -2.377 53.429 55.803 0.004 0.000 0.896 549 Q CB 1.543 30.283 28.738 0.004 0.000 1.272 549 Q HN 0.305 nan 8.270 nan 0.000 0.442 550 P HA 0.000 nan 4.420 nan 0.000 0.216 550 P CA 0.000 63.102 63.100 0.003 0.000 0.800 550 P CB 0.000 31.702 31.700 0.003 0.000 0.726