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 1dd1_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 VAGNXXXXXX XXXXAPAISL DATA SEQUENCE SAAAGIGVDD LRRLCILRMS FVKGWGPDYP RQSIKETPCW IEIHLHRALQ DATA SEQUENCE LLDEVLHTMP IADPQPLD 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 0.000 175.511 175.510 0.002 0.000 1.280 285 N CA 0.000 53.051 53.050 0.002 0.000 0.885 285 N CB 0.000 38.492 38.487 0.009 0.000 1.341 286 G N 2.677 111.479 108.800 0.003 0.000 2.369 286 G HA2 -0.326 3.634 3.960 0.000 0.000 0.286 286 G HA3 -0.326 3.634 3.960 0.000 0.000 0.286 286 G C 0.565 175.444 174.900 -0.034 0.000 0.938 286 G CA 1.125 46.221 45.100 -0.008 0.000 1.271 286 G HN 0.793 nan 8.290 nan 0.000 0.488 287 H N -0.167 118.851 119.070 -0.088 0.000 2.428 287 H HA 0.079 4.635 4.556 0.000 0.000 0.296 287 H C 1.386 176.597 175.328 -0.195 0.000 1.062 287 H CA 1.205 57.176 56.048 -0.128 0.000 1.350 287 H CB 0.293 29.990 29.762 -0.108 0.000 1.403 287 H HN 0.469 nan 8.280 nan 0.000 0.533 288 L N 3.104 124.316 121.223 -0.018 0.000 2.265 288 L HA 0.211 4.551 4.340 0.000 0.000 0.288 288 L C -0.764 175.972 176.870 -0.224 0.000 1.058 288 L CA -0.253 54.514 54.840 -0.122 0.000 0.809 288 L CB 1.205 43.242 42.059 -0.036 0.000 1.179 288 L HN 0.036 nan 8.230 nan 0.000 0.429 289 Q N 4.690 124.294 119.800 -0.327 0.000 2.307 289 Q HA 0.360 4.700 4.340 0.000 0.000 0.262 289 Q C -0.932 174.915 176.000 -0.253 0.000 0.961 289 Q CA -0.355 55.301 55.803 -0.245 0.000 0.882 289 Q CB 1.585 30.202 28.738 -0.203 0.000 1.264 289 Q HN 0.592 nan 8.270 nan 0.000 0.446 290 H N 2.498 121.511 119.070 -0.095 0.000 2.527 290 H HA 0.297 4.854 4.556 0.000 0.000 0.321 290 H C -0.243 175.001 175.328 -0.139 0.000 1.087 290 H CA -0.024 56.051 56.048 0.046 0.000 1.337 290 H CB 1.015 30.866 29.762 0.150 0.000 1.440 290 H HN 0.480 nan 8.280 nan 0.000 0.490 291 H N 3.664 122.931 119.070 0.328 0.000 2.569 291 H HA 0.173 4.729 4.556 0.000 0.000 0.247 291 H C -2.535 173.008 175.328 0.358 0.000 1.346 291 H CA -1.478 54.715 56.048 0.242 0.000 1.502 291 H CB 1.695 31.534 29.762 0.128 0.000 1.512 291 H HN 0.494 nan 8.280 nan 0.000 0.502 292 P HA 0.168 nan 4.420 nan 0.000 0.278 292 P C -2.638 174.741 177.300 0.130 0.000 1.266 292 P CA -1.838 61.330 63.100 0.113 0.000 0.807 292 P CB 0.834 32.394 31.700 -0.234 0.000 1.094 293 P HA 0.109 nan 4.420 nan 0.000 0.267 293 P C -0.332 177.018 177.300 0.084 0.000 1.209 293 P CA 0.657 63.826 63.100 0.116 0.000 0.763 293 P CB 0.242 32.001 31.700 0.098 0.000 0.816 313 P HA 0.271 nan 4.420 nan 0.000 0.275 313 P C 0.294 177.582 177.300 -0.021 0.000 1.227 313 P CA -0.411 62.685 63.100 -0.007 0.000 0.781 313 P CB 1.222 32.923 31.700 0.002 0.000 0.906 314 I N 0.408 120.946 120.570 -0.052 0.000 2.546 314 I HA -0.055 4.115 4.170 0.000 0.000 0.255 314 I C 1.423 177.471 176.117 -0.115 0.000 1.163 314 I CA 1.358 62.588 61.300 -0.117 0.000 1.457 314 I CB -0.397 37.458 38.000 -0.241 0.000 1.092 314 I HN 0.412 nan 8.210 nan 0.000 0.434 315 S N -0.842 114.823 115.700 -0.059 0.000 2.556 315 S HA 0.360 4.830 4.470 0.000 0.000 0.271 315 S C 0.198 174.820 174.600 0.037 0.000 1.135 315 S CA -0.744 57.452 58.200 -0.007 0.000 0.858 315 S CB 0.896 64.095 63.200 -0.002 0.000 1.114 315 S HN 0.077 nan 8.310 nan 0.000 0.468 316 N N 1.471 120.205 118.700 0.057 0.000 2.336 316 N HA 0.010 4.751 4.740 0.000 0.000 0.189 316 N C -0.027 175.535 175.510 0.087 0.000 1.113 316 N CA 0.083 53.164 53.050 0.053 0.000 0.858 316 N CB -0.191 38.313 38.487 0.030 0.000 0.970 316 N HN 0.668 nan 8.380 nan 0.000 0.471 317 H N 3.480 122.553 119.070 0.004 0.000 2.928 317 H HA 0.076 4.632 4.556 0.000 0.000 0.338 317 H C -2.025 173.310 175.328 0.013 0.000 1.047 317 H CA -1.069 54.985 56.048 0.011 0.000 1.435 317 H CB 0.588 30.361 29.762 0.018 0.000 1.428 317 H HN 0.063 nan 8.280 nan 0.000 0.590 318 P HA 0.072 nan 4.420 nan 0.000 0.269 318 P C -0.661 176.785 177.300 0.242 0.000 1.209 318 P CA -0.391 62.832 63.100 0.206 0.000 0.776 318 P CB 0.446 32.200 31.700 0.091 0.000 0.876 319 A N 5.057 127.951 122.820 0.124 0.000 2.507 319 A HA 0.280 4.600 4.320 0.000 0.000 0.235 319 A C -1.847 175.797 177.584 0.100 0.000 1.070 319 A CA -0.645 51.449 52.037 0.095 0.000 0.768 319 A CB -1.618 17.424 19.000 0.069 0.000 1.011 319 A HN 0.448 nan 8.150 nan 0.000 0.502 320 P HA 0.136 nan 4.420 nan 0.000 0.273 320 P C 0.722 178.053 177.300 0.051 0.000 1.250 320 P CA -0.384 62.790 63.100 0.123 0.000 0.793 320 P CB 0.559 32.394 31.700 0.225 0.000 1.011 321 E N -0.391 119.782 120.200 -0.044 0.000 2.072 321 E HA -0.115 4.235 4.350 0.000 0.000 0.190 321 E C -0.265 176.090 176.600 -0.408 0.000 0.982 321 E CA 1.096 57.309 56.400 -0.313 0.000 0.803 321 E CB 0.050 29.414 29.700 -0.559 0.000 0.755 321 E HN 0.411 nan 8.360 nan 0.000 0.453 322 Y N -0.952 119.379 120.300 0.051 0.000 2.485 322 Y HA 0.135 4.686 4.550 0.000 0.000 0.345 322 Y C 0.629 176.448 175.900 -0.135 0.000 0.998 322 Y CA -1.206 56.827 58.100 -0.113 0.000 1.059 322 Y CB 0.630 38.900 38.460 -0.317 0.000 1.234 322 Y HN 0.109 nan 8.280 nan 0.000 0.461 323 W N 0.782 122.057 121.300 -0.041 0.000 2.863 323 W HA 0.333 4.994 4.660 0.001 0.000 0.258 323 W C -0.309 176.108 176.519 -0.170 0.000 1.298 323 W CA -0.167 57.148 57.345 -0.051 0.000 1.451 323 W CB -0.541 28.930 29.460 0.019 0.000 1.107 323 W HN 0.547 nan 8.180 nan 0.000 0.641 324 C N 0.087 118.909 119.300 -0.797 0.000 3.288 324 C HA 0.787 5.247 4.460 0.000 0.000 0.318 324 C C -0.443 174.172 174.990 -0.624 0.000 1.356 324 C CA -0.797 57.815 59.018 -0.676 0.000 1.359 324 C CB 1.581 28.869 27.740 -0.754 0.000 1.688 324 C HN 0.052 nan 8.230 nan 0.000 0.467 325 S N 0.877 116.447 115.700 -0.217 0.000 2.502 325 S HA 0.768 5.238 4.470 0.000 0.000 0.304 325 S C -0.824 173.753 174.600 -0.039 0.000 1.097 325 S CA -0.373 57.753 58.200 -0.123 0.000 1.045 325 S CB 0.941 64.168 63.200 0.044 0.000 1.019 325 S HN 0.677 nan 8.310 nan 0.000 0.481 326 I N 2.430 122.964 120.570 -0.060 0.000 2.389 326 I HA 0.616 4.787 4.170 0.000 0.000 0.288 326 I C -0.152 176.005 176.117 0.067 0.000 0.999 326 I CA -0.720 60.612 61.300 0.053 0.000 1.129 326 I CB 1.637 39.683 38.000 0.075 0.000 1.288 326 I HN 0.660 nan 8.210 nan 0.000 0.444 327 A N 6.019 128.936 122.820 0.161 0.000 2.318 327 A HA 0.558 4.879 4.320 0.000 0.000 0.317 327 A C -1.331 176.352 177.584 0.166 0.000 1.159 327 A CA -0.411 51.686 52.037 0.100 0.000 0.799 327 A CB 0.783 19.838 19.000 0.092 0.000 1.194 327 A HN 0.622 nan 8.150 nan 0.000 0.479 328 Y N 2.442 122.711 120.300 -0.051 0.000 2.308 328 Y HA 0.686 5.237 4.550 0.001 0.000 0.329 328 Y C -1.470 174.132 175.900 -0.497 0.000 1.111 328 Y CA -1.100 56.947 58.100 -0.088 0.000 1.179 328 Y CB 0.609 39.073 38.460 0.006 0.000 1.201 328 Y HN 0.521 nan 8.280 nan 0.000 0.483 329 F N 3.054 122.281 119.950 -1.205 0.000 2.588 329 F HA 0.474 5.001 4.527 -0.000 0.000 0.314 329 F C -0.603 174.517 175.800 -1.134 0.000 1.069 329 F CA -1.025 56.218 58.000 -1.261 0.000 0.931 329 F CB 2.142 40.027 39.000 -1.858 0.000 1.260 329 F HN 0.395 nan 8.300 nan 0.000 0.465 330 E N 3.608 123.549 120.200 -0.432 0.000 2.220 330 E HA 0.471 4.821 4.350 0.000 0.000 0.256 330 E C -0.266 176.373 176.600 0.066 0.000 0.881 330 E CA -0.448 55.857 56.400 -0.159 0.000 0.766 330 E CB 1.276 30.887 29.700 -0.147 0.000 1.187 330 E HN 0.561 nan 8.360 nan 0.000 0.419 331 M N 1.285 121.018 119.600 0.220 0.000 7.319 331 M HA -0.273 4.207 4.480 0.000 0.000 0.299 331 M C 0.634 177.147 176.300 0.355 0.000 0.480 331 M CA 2.096 57.530 55.300 0.223 0.000 1.311 331 M CB -1.748 30.914 32.600 0.102 0.000 0.421 331 M HN 0.755 nan 8.290 nan 0.000 0.612 332 D N 1.387 121.916 120.400 0.215 0.000 2.501 332 D HA 0.456 5.096 4.640 0.000 0.000 0.226 332 D C -0.082 176.360 176.300 0.237 0.000 1.198 332 D CA 0.128 54.276 54.000 0.246 0.000 0.830 332 D CB -0.045 40.826 40.800 0.120 0.000 1.014 332 D HN 0.202 nan 8.370 nan 0.000 0.496 333 V N 0.989 121.009 119.914 0.177 0.000 2.459 333 V HA 0.246 4.366 4.120 0.000 0.000 0.295 333 V C -0.052 175.971 176.094 -0.119 0.000 1.029 333 V CA -0.920 61.415 62.300 0.059 0.000 0.874 333 V CB 1.986 33.823 31.823 0.023 0.000 0.985 333 V HN 0.165 nan 8.190 nan 0.000 0.438 334 Q N 3.396 123.006 119.800 -0.317 0.000 2.279 334 Q HA 0.518 4.859 4.340 0.000 0.000 0.256 334 Q C -1.396 174.338 176.000 -0.443 0.000 0.937 334 Q CA -0.329 54.968 55.803 -0.843 0.000 0.933 334 Q CB 1.650 29.808 28.738 -0.967 0.000 1.189 334 Q HN 0.585 nan 8.270 nan 0.000 0.417 335 V N 4.386 124.046 119.914 -0.423 0.000 2.398 335 V HA 0.690 4.810 4.120 0.000 0.000 0.286 335 V C 0.508 176.621 176.094 0.032 0.000 1.026 335 V CA 0.483 62.712 62.300 -0.117 0.000 0.868 335 V CB 0.671 32.490 31.823 -0.007 0.000 0.982 335 V HN 1.098 nan 8.190 nan 0.000 0.443 336 G N 4.894 113.706 108.800 0.020 0.000 2.796 336 G HA2 -0.133 3.827 3.960 0.000 0.000 0.571 336 G HA3 -0.133 3.827 3.960 0.000 0.000 0.571 336 G C -0.583 174.324 174.900 0.012 0.000 1.370 336 G CA -0.548 44.590 45.100 0.063 0.000 0.856 336 G HN 0.686 nan 8.290 nan 0.000 0.538 337 E N -0.421 119.791 120.200 0.021 0.000 2.283 337 E HA 0.483 4.834 4.350 0.000 0.000 0.267 337 E C 0.196 176.749 176.600 -0.078 0.000 1.045 337 E CA -0.440 55.932 56.400 -0.047 0.000 0.884 337 E CB 0.909 30.572 29.700 -0.061 0.000 1.106 337 E HN 0.473 nan 8.360 nan 0.000 0.408 338 T N 2.072 116.547 114.554 -0.132 0.000 2.867 338 T HA 0.007 4.357 4.350 0.000 0.000 0.297 338 T C -0.393 174.140 174.700 -0.278 0.000 0.989 338 T CA 0.271 62.267 62.100 -0.173 0.000 1.159 338 T CB -0.257 68.512 68.868 -0.166 0.000 0.928 338 T HN 0.214 nan 8.240 nan 0.000 0.538 339 F N 4.029 123.639 119.950 -0.567 0.000 2.420 339 F HA 0.365 4.892 4.527 0.000 0.000 0.352 339 F C 0.544 176.008 175.800 -0.560 0.000 1.108 339 F CA -0.512 57.056 58.000 -0.719 0.000 1.162 339 F CB 0.504 38.701 39.000 -1.338 0.000 1.118 339 F HN 0.343 nan 8.300 nan 0.000 0.510 340 K N 5.601 125.461 120.400 -0.900 0.000 2.323 340 K HA 0.519 4.839 4.320 0.000 0.000 0.259 340 K C -1.371 174.736 176.600 -0.823 0.000 0.947 340 K CA -0.934 54.818 56.287 -0.892 0.000 0.819 340 K CB 2.212 33.912 32.500 -1.333 0.000 1.109 340 K HN 0.338 nan 8.250 nan 0.000 0.429 341 V N 4.660 124.261 119.914 -0.522 0.000 2.350 341 V HA 0.220 4.340 4.120 0.000 0.000 0.276 341 V C -2.220 173.876 176.094 0.002 0.000 1.028 341 V CA -2.398 59.747 62.300 -0.260 0.000 0.860 341 V CB 0.853 32.453 31.823 -0.373 0.000 0.990 341 V HN 0.623 nan 8.190 nan 0.000 0.453 342 P HA 0.087 nan 4.420 nan 0.000 0.268 342 P C 0.822 178.319 177.300 0.328 0.000 1.208 342 P CA 0.270 63.539 63.100 0.281 0.000 0.777 342 P CB 0.541 32.349 31.700 0.181 0.000 0.875 343 S N 0.617 116.464 115.700 0.246 0.000 2.474 343 S HA -0.121 4.349 4.470 0.000 0.000 0.235 343 S C 1.784 176.496 174.600 0.186 0.000 0.997 343 S CA 1.460 59.828 58.200 0.280 0.000 0.949 343 S CB -0.734 62.553 63.200 0.146 0.000 0.766 343 S HN 0.664 nan 8.310 nan 0.000 0.517 344 S N -0.292 115.496 115.700 0.148 0.000 2.453 344 S HA 0.009 4.479 4.470 0.000 0.000 0.231 344 S C 0.780 175.455 174.600 0.126 0.000 1.005 344 S CA 0.074 58.335 58.200 0.102 0.000 0.949 344 S CB -0.499 62.745 63.200 0.073 0.000 0.774 344 S HN 0.441 nan 8.310 nan 0.000 0.510 345 C N 4.478 123.902 119.300 0.207 0.000 2.170 345 C HA 0.478 4.938 4.460 0.000 0.000 0.339 345 C C -0.885 174.310 174.990 0.341 0.000 1.056 345 C CA -1.626 57.532 59.018 0.232 0.000 1.535 345 C CB 0.513 28.399 27.740 0.243 0.000 1.785 345 C HN 0.479 nan 8.230 nan 0.000 0.440 346 P HA -0.077 nan 4.420 nan 0.000 0.221 346 P C 0.132 177.470 177.300 0.063 0.000 1.145 346 P CA 1.372 64.436 63.100 -0.059 0.000 0.795 346 P CB 0.540 32.174 31.700 -0.110 0.000 0.775 347 I N -0.021 120.674 120.570 0.207 0.000 2.406 347 I HA 0.314 4.485 4.170 0.000 0.000 0.290 347 I C -0.381 175.925 176.117 0.316 0.000 0.999 347 I CA -1.041 60.410 61.300 0.251 0.000 1.124 347 I CB 2.904 40.988 38.000 0.141 0.000 1.289 347 I HN -0.314 nan 8.210 nan 0.000 0.441 348 V N 5.658 125.792 119.914 0.367 0.000 2.604 348 V HA 0.541 4.661 4.120 0.000 0.000 0.305 348 V C -0.366 175.843 176.094 0.192 0.000 1.043 348 V CA 0.005 62.467 62.300 0.269 0.000 0.888 348 V CB 2.388 34.362 31.823 0.251 0.000 0.995 348 V HN 0.776 nan 8.190 nan 0.000 0.429 349 T N 5.950 120.575 114.554 0.118 0.000 2.771 349 T HA 0.565 4.915 4.350 0.000 0.000 0.281 349 T C -0.652 174.070 174.700 0.035 0.000 0.982 349 T CA -0.263 61.890 62.100 0.089 0.000 0.978 349 T CB 1.347 70.250 68.868 0.059 0.000 0.930 349 T HN 0.515 nan 8.240 nan 0.000 0.447 350 V N 5.092 125.049 119.914 0.072 0.000 2.350 350 V HA 0.450 4.570 4.120 0.000 0.000 0.285 350 V C -0.365 175.700 176.094 -0.048 0.000 1.014 350 V CA -0.887 61.412 62.300 -0.001 0.000 0.831 350 V CB 1.015 32.929 31.823 0.152 0.000 1.000 350 V HN 1.014 nan 8.190 nan 0.000 0.433 351 D N 3.197 123.504 120.400 -0.155 0.000 2.727 351 D HA 0.564 5.205 4.640 0.000 0.000 0.264 351 D C 0.842 176.972 176.300 -0.283 0.000 1.101 351 D CA -0.252 53.677 54.000 -0.118 0.000 1.122 351 D CB 1.548 42.427 40.800 0.132 0.000 1.390 351 D HN 0.385 nan 8.370 nan 0.000 0.606 352 G N -1.503 107.156 108.800 -0.236 0.000 3.523 352 G HA2 0.211 4.171 3.960 0.000 0.000 0.270 352 G HA3 0.211 4.171 3.960 0.000 0.000 0.270 352 G C -0.539 174.124 174.900 -0.394 0.000 1.134 352 G CA -0.172 44.692 45.100 -0.393 0.000 0.825 352 G HN 0.232 nan 8.290 nan 0.000 0.534 353 Y N -0.641 119.530 120.300 -0.215 0.000 2.540 353 Y HA 0.377 4.927 4.550 0.000 0.000 0.371 353 Y C 1.547 177.352 175.900 -0.159 0.000 1.337 353 Y CA -0.182 57.825 58.100 -0.154 0.000 1.590 353 Y CB 0.773 39.168 38.460 -0.108 0.000 1.676 353 Y HN 0.000 nan 8.280 nan 0.000 0.614 354 V N -3.122 116.845 119.914 0.087 0.000 3.398 354 V HA 0.230 4.350 4.120 0.000 0.000 0.298 354 V C -0.167 175.934 176.094 0.012 0.000 1.496 354 V CA -0.196 62.105 62.300 0.003 0.000 1.044 354 V CB 0.227 32.044 31.823 -0.010 0.000 0.880 354 V HN 0.625 nan 8.190 nan 0.000 0.443 355 D N 3.869 124.286 120.400 0.027 0.000 2.450 355 D HA 0.147 4.787 4.640 0.000 0.000 0.247 355 D C -1.366 174.958 176.300 0.041 0.000 1.162 355 D CA -0.930 53.085 54.000 0.025 0.000 0.879 355 D CB 2.083 42.893 40.800 0.017 0.000 1.163 355 D HN 0.312 nan 8.370 nan 0.000 0.472 356 P HA 0.016 nan 4.420 nan 0.000 0.267 356 P C 1.178 178.535 177.300 0.094 0.000 1.289 356 P CA -0.085 63.059 63.100 0.073 0.000 0.866 356 P CB 0.447 32.175 31.700 0.047 0.000 1.309 357 S N -0.344 115.403 115.700 0.078 0.000 2.440 357 S HA 0.005 4.475 4.470 0.000 0.000 0.240 357 S C 1.437 176.107 174.600 0.116 0.000 1.014 357 S CA 1.514 59.759 58.200 0.076 0.000 0.980 357 S CB -1.302 61.933 63.200 0.058 0.000 0.775 357 S HN 0.480 nan 8.310 nan 0.000 0.499 358 G N -0.154 108.768 108.800 0.203 0.000 2.566 358 G HA2 0.052 4.013 3.960 0.000 0.000 0.280 358 G HA3 0.052 4.013 3.960 0.000 0.000 0.280 358 G C 1.046 176.131 174.900 0.309 0.000 1.225 358 G CA 0.161 45.483 45.100 0.371 0.000 0.966 358 G HN 1.742 nan 8.290 nan 0.000 0.560 359 G N -0.543 108.393 108.800 0.226 0.000 3.594 359 G HA2 -0.095 3.865 3.960 0.000 0.000 0.285 359 G HA3 -0.095 3.865 3.960 0.000 0.000 0.285 359 G C 0.866 175.939 174.900 0.287 0.000 1.551 359 G CA 1.503 46.696 45.100 0.154 0.000 1.061 359 G HN 2.410 nan 8.290 nan 0.000 0.624 360 D N 0.765 121.326 120.400 0.268 0.000 2.440 360 D HA 0.278 4.918 4.640 0.000 0.000 0.216 360 D C 0.777 177.199 176.300 0.202 0.000 1.150 360 D CA 0.231 54.383 54.000 0.254 0.000 0.832 360 D CB 0.325 41.232 40.800 0.179 0.000 0.992 360 D HN 0.677 nan 8.370 nan 0.000 0.502 361 R N 0.273 120.889 120.500 0.194 0.000 2.510 361 R HA 0.335 4.675 4.340 0.000 0.000 0.287 361 R C -2.071 174.167 176.300 -0.104 0.000 1.084 361 R CA -0.736 55.385 56.100 0.036 0.000 0.934 361 R CB 1.101 31.426 30.300 0.042 0.000 1.201 361 R HN -0.075 nan 8.270 nan 0.000 0.431 362 F N 5.643 125.246 119.950 -0.579 0.000 2.347 362 F HA 0.433 4.960 4.527 0.000 0.000 0.366 362 F C -0.946 174.621 175.800 -0.389 0.000 1.107 362 F CA -1.414 56.096 58.000 -0.818 0.000 1.058 362 F CB 0.698 38.887 39.000 -1.351 0.000 1.236 362 F HN 0.439 nan 8.300 nan 0.000 0.456 363 C N 7.624 126.767 119.300 -0.262 0.000 2.285 363 C HA 0.325 4.785 4.460 0.000 0.000 0.335 363 C C 1.241 175.887 174.990 -0.574 0.000 1.267 363 C CA -0.693 58.123 59.018 -0.337 0.000 1.762 363 C CB 0.235 27.906 27.740 -0.114 0.000 2.365 363 C HN 0.755 nan 8.230 nan 0.000 0.527 364 L N 3.002 123.780 121.223 -0.742 0.000 2.567 364 L HA 0.195 4.536 4.340 0.000 0.000 0.225 364 L C 2.375 178.925 176.870 -0.534 0.000 1.119 364 L CA 1.005 55.321 54.840 -0.874 0.000 0.871 364 L CB -1.307 40.012 42.059 -1.234 0.000 1.036 364 L HN 0.960 nan 8.230 nan 0.000 0.459 365 G N 0.215 108.789 108.800 -0.376 0.000 2.432 365 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 365 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 365 G C 1.420 176.210 174.900 -0.183 0.000 1.135 365 G CA 0.906 45.847 45.100 -0.265 0.000 0.767 365 G HN 0.572 nan 8.290 nan 0.000 0.550 366 Q N -0.075 119.632 119.800 -0.155 0.000 2.187 366 Q HA 0.232 4.572 4.340 0.000 0.000 0.199 366 Q C 1.077 177.030 176.000 -0.079 0.000 0.957 366 Q CA 0.087 55.834 55.803 -0.093 0.000 0.857 366 Q CB -0.510 28.194 28.738 -0.057 0.000 0.929 366 Q HN 0.341 nan 8.270 nan 0.000 0.453 367 L N 2.230 123.391 121.223 -0.103 0.000 2.559 367 L HA 0.035 4.376 4.340 0.000 0.000 0.282 367 L C -0.089 176.763 176.870 -0.029 0.000 1.232 367 L CA -0.134 54.675 54.840 -0.052 0.000 0.885 367 L CB 0.333 42.358 42.059 -0.056 0.000 1.131 367 L HN 0.169 nan 8.230 nan 0.000 0.498 368 S N 1.966 117.659 115.700 -0.012 0.000 2.690 368 S HA 0.488 4.959 4.470 0.000 0.000 0.291 368 S C -0.268 174.327 174.600 -0.009 0.000 1.138 368 S CA -0.678 57.511 58.200 -0.017 0.000 1.013 368 S CB 1.565 64.748 63.200 -0.029 0.000 1.053 368 S HN 0.671 nan 8.310 nan 0.000 0.539 369 N N 0.480 119.167 118.700 -0.022 0.000 2.875 369 N HA 0.060 4.801 4.740 0.000 0.000 0.253 369 N C 0.183 175.653 175.510 -0.066 0.000 1.296 369 N CA -0.402 52.631 53.050 -0.028 0.000 0.816 369 N CB 0.589 39.084 38.487 0.014 0.000 1.504 369 N HN 0.311 nan 8.380 nan 0.000 0.582 370 V N 0.722 120.541 119.914 -0.158 0.000 2.828 370 V HA -0.081 4.039 4.120 0.000 0.000 0.260 370 V C 0.803 176.757 176.094 -0.234 0.000 1.101 370 V CA 1.442 63.609 62.300 -0.222 0.000 1.123 370 V CB -0.699 30.932 31.823 -0.320 0.000 0.704 370 V HN 0.617 nan 8.190 nan 0.000 0.493 371 H N 0.094 119.159 119.070 -0.008 0.000 2.551 371 H HA 0.364 4.921 4.556 0.000 0.000 0.271 371 H C 1.303 176.630 175.328 -0.002 0.000 0.984 371 H CA -0.113 55.932 56.048 -0.005 0.000 1.164 371 H CB 0.092 29.850 29.762 -0.005 0.000 1.437 371 H HN 0.518 nan 8.280 nan 0.000 0.550 372 R N 2.084 122.631 120.500 0.079 0.000 2.734 372 R HA 0.051 4.391 4.340 0.000 0.000 0.266 372 R C 0.134 176.459 176.300 0.043 0.000 1.044 372 R CA 0.503 56.634 56.100 0.052 0.000 1.128 372 R CB 0.522 30.837 30.300 0.025 0.000 1.010 372 R HN 0.258 nan 8.270 nan 0.000 0.461 373 T N -1.415 113.162 114.554 0.037 0.000 2.910 373 T HA 0.156 4.506 4.350 0.000 0.000 0.287 373 T C 0.884 175.596 174.700 0.019 0.000 1.050 373 T CA -0.882 61.236 62.100 0.029 0.000 1.011 373 T CB 1.578 70.466 68.868 0.033 0.000 1.195 373 T HN 0.735 nan 8.240 nan 0.000 0.540 374 E N 0.215 120.424 120.200 0.016 0.000 2.085 374 E HA -0.151 4.199 4.350 0.000 0.000 0.194 374 E C 2.296 178.905 176.600 0.014 0.000 0.994 374 E CA 1.373 57.779 56.400 0.010 0.000 0.801 374 E CB -0.534 29.173 29.700 0.011 0.000 0.743 374 E HN 0.755 nan 8.360 nan 0.000 0.453 375 A N 0.941 123.775 122.820 0.024 0.000 1.908 375 A HA -0.189 4.131 4.320 0.000 0.000 0.218 375 A C 2.131 179.736 177.584 0.036 0.000 1.181 375 A CA 1.473 53.530 52.037 0.033 0.000 0.627 375 A CB -0.599 18.423 19.000 0.036 0.000 0.818 375 A HN 0.338 nan 8.150 nan 0.000 0.445 376 I N -0.862 119.729 120.570 0.035 0.000 2.353 376 I HA -0.190 3.980 4.170 0.000 0.000 0.248 376 I C 2.419 178.547 176.117 0.019 0.000 1.119 376 I CA 1.195 62.521 61.300 0.042 0.000 1.417 376 I CB -0.428 37.602 38.000 0.050 0.000 1.078 376 I HN 0.408 nan 8.210 nan 0.000 0.421 377 E N 0.708 120.907 120.200 -0.002 0.000 2.106 377 E HA -0.200 4.151 4.350 0.000 0.000 0.192 377 E C 2.319 178.878 176.600 -0.068 0.000 0.984 377 E CA 0.828 57.206 56.400 -0.035 0.000 0.806 377 E CB -0.012 29.667 29.700 -0.034 0.000 0.750 377 E HN 0.365 nan 8.360 nan 0.000 0.458 378 R N 0.322 120.796 120.500 -0.043 0.000 2.080 378 R HA -0.147 4.193 4.340 0.000 0.000 0.236 378 R C 2.381 178.621 176.300 -0.100 0.000 1.137 378 R CA 1.357 57.422 56.100 -0.058 0.000 0.943 378 R CB -0.320 29.991 30.300 0.018 0.000 0.846 378 R HN 0.108 nan 8.270 nan 0.000 0.431 379 A N 0.846 123.666 122.820 0.000 0.000 1.933 379 A HA -0.177 4.143 4.320 0.000 0.000 0.218 379 A C 2.057 179.618 177.584 -0.037 0.000 1.175 379 A CA 1.340 53.410 52.037 0.054 0.000 0.628 379 A CB -0.373 18.685 19.000 0.096 0.000 0.814 379 A HN 0.264 nan 8.150 nan 0.000 0.444 380 R N -0.928 119.524 120.500 -0.080 0.000 2.237 380 R HA 0.013 4.353 4.340 0.000 0.000 0.219 380 R C 1.705 177.857 176.300 -0.246 0.000 1.080 380 R CA 0.472 56.487 56.100 -0.142 0.000 0.995 380 R CB -0.240 29.988 30.300 -0.121 0.000 0.875 380 R HN 0.347 nan 8.270 nan 0.000 0.462 381 L N 0.495 121.524 121.223 -0.323 0.000 2.046 381 L HA -0.182 4.158 4.340 0.000 0.000 0.208 381 L C 1.723 178.313 176.870 -0.468 0.000 1.077 381 L CA 1.917 56.491 54.840 -0.444 0.000 0.747 381 L CB -0.928 40.777 42.059 -0.591 0.000 0.896 381 L HN 0.317 nan 8.230 nan 0.000 0.432 382 H N -1.336 117.609 119.070 -0.208 0.000 2.547 382 H HA 0.139 4.695 4.556 0.000 0.000 0.266 382 H C 2.207 177.410 175.328 -0.208 0.000 0.988 382 H CA 0.142 55.997 56.048 -0.321 0.000 1.147 382 H CB 0.372 29.691 29.762 -0.739 0.000 1.365 382 H HN 0.356 nan 8.280 nan 0.000 0.589 383 I N 0.118 120.615 120.570 -0.122 0.000 2.202 383 I HA -0.130 4.040 4.170 0.000 0.000 0.242 383 I C 2.117 178.189 176.117 -0.074 0.000 1.091 383 I CA 0.914 62.126 61.300 -0.147 0.000 1.368 383 I CB -0.399 37.349 38.000 -0.420 0.000 1.058 383 I HN 0.346 nan 8.210 nan 0.000 0.410 384 G N 1.632 110.342 108.800 -0.150 0.000 2.660 384 G HA2 -0.406 3.554 3.960 0.000 0.000 0.321 384 G HA3 -0.406 3.554 3.960 0.000 0.000 0.321 384 G C 0.863 175.854 174.900 0.151 0.000 1.246 384 G CA 0.761 45.815 45.100 -0.077 0.000 1.000 384 G HN 0.361 nan 8.290 nan 0.000 0.550 385 K N 2.420 122.976 120.400 0.261 0.000 2.555 385 K HA 0.287 4.607 4.320 0.000 0.000 0.193 385 K C 1.968 178.669 176.600 0.168 0.000 1.032 385 K CA 0.926 57.365 56.287 0.254 0.000 1.004 385 K CB -0.436 32.169 32.500 0.176 0.000 0.804 385 K HN 1.425 nan 8.250 nan 0.000 0.496 386 G N 1.357 110.245 108.800 0.147 0.000 2.652 386 G HA2 -0.374 3.586 3.960 0.000 0.000 0.318 386 G HA3 -0.374 3.586 3.960 0.000 0.000 0.318 386 G C 0.206 175.283 174.900 0.296 0.000 1.295 386 G CA 0.617 45.840 45.100 0.205 0.000 0.999 386 G HN 0.306 nan 8.290 nan 0.000 0.548 387 V N -3.161 116.961 119.914 0.347 0.000 3.181 387 V HA 0.895 5.016 4.120 0.000 0.000 0.314 387 V C -0.227 176.003 176.094 0.227 0.000 1.173 387 V CA 0.167 62.636 62.300 0.280 0.000 1.052 387 V CB 1.878 33.868 31.823 0.277 0.000 1.123 387 V HN 1.326 nan 8.190 nan 0.000 0.454 388 Q N 0.682 120.614 119.800 0.220 0.000 2.275 388 Q HA 0.630 4.971 4.340 0.000 0.000 0.266 388 Q C -2.001 174.160 176.000 0.268 0.000 1.002 388 Q CA -0.589 55.342 55.803 0.214 0.000 0.761 388 Q CB 1.976 30.816 28.738 0.170 0.000 1.255 388 Q HN 0.877 nan 8.270 nan 0.000 0.446 389 L N 3.087 124.491 121.223 0.301 0.000 2.282 389 L HA 0.573 4.913 4.340 0.000 0.000 0.288 389 L C -0.228 176.897 176.870 0.424 0.000 1.033 389 L CA -0.495 54.576 54.840 0.384 0.000 0.807 389 L CB 1.584 43.901 42.059 0.430 0.000 1.209 389 L HN 0.650 nan 8.230 nan 0.000 0.423 390 E N 2.346 122.753 120.200 0.344 0.000 2.238 390 E HA 0.346 4.696 4.350 0.000 0.000 0.267 390 E C -1.685 174.894 176.600 -0.034 0.000 0.887 390 E CA -0.667 55.835 56.400 0.171 0.000 0.769 390 E CB 2.548 32.370 29.700 0.202 0.000 1.187 390 E HN 0.660 nan 8.360 nan 0.000 0.416 391 C N 5.063 124.114 119.300 -0.415 0.000 2.298 391 C HA 0.547 5.007 4.460 0.000 0.000 0.323 391 C C -0.865 173.950 174.990 -0.291 0.000 1.284 391 C CA -0.489 58.173 59.018 -0.594 0.000 1.577 391 C CB -0.656 26.177 27.740 -1.512 0.000 2.249 391 C HN 0.661 nan 8.230 nan 0.000 0.497 392 K N 4.710 125.056 120.400 -0.091 0.000 2.259 392 K HA 0.677 4.997 4.320 0.000 0.000 0.252 392 K C 0.745 177.332 176.600 -0.022 0.000 0.936 392 K CA 0.350 56.608 56.287 -0.049 0.000 0.810 392 K CB 1.741 34.248 32.500 0.012 0.000 1.143 392 K HN 1.194 nan 8.250 nan 0.000 0.427 393 G N 1.869 110.648 108.800 -0.034 0.000 2.550 393 G HA2 -0.378 3.582 3.960 0.000 0.000 0.277 393 G HA3 -0.378 3.582 3.960 0.000 0.000 0.277 393 G C 0.793 175.680 174.900 -0.021 0.000 1.190 393 G CA 0.576 45.666 45.100 -0.016 0.000 0.971 393 G HN 0.764 nan 8.290 nan 0.000 0.559 394 E N 0.334 120.534 120.200 0.001 0.000 2.076 394 E HA 0.240 4.590 4.350 0.000 0.000 0.190 394 E C 1.756 178.380 176.600 0.040 0.000 0.979 394 E CA 1.141 57.549 56.400 0.014 0.000 0.807 394 E CB -0.241 29.467 29.700 0.014 0.000 0.761 394 E HN 1.303 nan 8.360 nan 0.000 0.454 395 G N 0.959 109.800 108.800 0.069 0.000 5.648 395 G HA2 0.035 3.995 3.960 0.000 0.000 0.192 395 G HA3 0.035 3.995 3.960 0.000 0.000 0.192 395 G C -1.198 173.856 174.900 0.256 0.000 0.694 395 G CA -0.559 44.633 45.100 0.153 0.000 0.654 395 G HN -0.036 nan 8.290 nan 0.000 0.324 396 D N 0.705 121.190 120.400 0.142 0.000 2.210 396 D HA 0.551 5.191 4.640 0.000 0.000 0.249 396 D C -0.082 176.335 176.300 0.195 0.000 1.062 396 D CA -0.077 54.017 54.000 0.157 0.000 0.891 396 D CB 2.640 43.498 40.800 0.097 0.000 1.186 396 D HN 0.005 nan 8.370 nan 0.000 0.432 397 V N 2.183 122.215 119.914 0.197 0.000 2.540 397 V HA 0.407 4.527 4.120 0.000 0.000 0.302 397 V C -0.793 175.349 176.094 0.081 0.000 1.035 397 V CA -0.865 61.551 62.300 0.193 0.000 0.873 397 V CB 1.404 33.361 31.823 0.223 0.000 0.992 397 V HN 0.456 nan 8.190 nan 0.000 0.428 398 W N 2.717 124.023 121.300 0.010 0.000 2.639 398 W HA 0.801 5.462 4.660 0.000 0.000 0.347 398 W C -0.578 175.990 176.519 0.081 0.000 1.067 398 W CA -0.698 56.618 57.345 -0.048 0.000 1.218 398 W CB 1.845 31.194 29.460 -0.187 0.000 1.393 398 W HN 0.299 nan 8.180 nan 0.000 0.557 399 V N 2.523 122.611 119.914 0.290 0.000 2.656 399 V HA 0.565 4.686 4.120 0.000 0.000 0.307 399 V C -0.588 175.746 176.094 0.401 0.000 1.051 399 V CA -1.398 61.076 62.300 0.290 0.000 0.893 399 V CB 1.914 33.828 31.823 0.153 0.000 0.999 399 V HN 0.491 nan 8.190 nan 0.000 0.426 400 R N 2.911 123.636 120.500 0.376 0.000 2.435 400 R HA 0.459 4.799 4.340 0.000 0.000 0.308 400 R C -0.989 175.448 176.300 0.229 0.000 0.975 400 R CA -0.387 55.920 56.100 0.346 0.000 0.867 400 R CB 1.228 31.681 30.300 0.255 0.000 1.171 400 R HN 0.788 nan 8.270 nan 0.000 0.470 401 C N 7.071 126.493 119.300 0.205 0.000 2.520 401 C HA 0.251 4.711 4.460 0.000 0.000 0.369 401 C C 1.449 176.539 174.990 0.167 0.000 1.244 401 C CA -0.420 58.705 59.018 0.179 0.000 1.677 401 C CB -1.024 26.808 27.740 0.153 0.000 2.324 401 C HN 0.924 nan 8.230 nan 0.000 0.557 402 L N 4.449 125.775 121.223 0.171 0.000 2.513 402 L HA 0.129 4.469 4.340 0.000 0.000 0.222 402 L C 1.674 178.641 176.870 0.163 0.000 1.096 402 L CA 0.165 55.092 54.840 0.145 0.000 0.857 402 L CB -0.554 41.581 42.059 0.127 0.000 1.026 402 L HN 0.675 nan 8.230 nan 0.000 0.469 403 S N -0.015 115.806 115.700 0.200 0.000 2.589 403 S HA -0.028 4.442 4.470 0.000 0.000 0.265 403 S C 0.803 175.535 174.600 0.220 0.000 1.342 403 S CA -0.355 57.983 58.200 0.229 0.000 1.005 403 S CB 0.825 64.199 63.200 0.290 0.000 0.909 403 S HN 0.160 nan 8.310 nan 0.000 0.555 404 D N 0.504 121.064 120.400 0.268 0.000 2.347 404 D HA 0.157 4.797 4.640 0.000 0.000 0.213 404 D C -0.143 176.197 176.300 0.068 0.000 0.985 404 D CA 0.831 54.940 54.000 0.181 0.000 0.879 404 D CB -0.026 40.892 40.800 0.197 0.000 0.919 404 D HN 0.520 nan 8.370 nan 0.000 0.526 405 H N -0.801 118.354 119.070 0.140 0.000 2.616 405 H HA 0.668 5.224 4.556 0.000 0.000 0.353 405 H C 0.042 175.447 175.328 0.129 0.000 1.170 405 H CA -0.875 55.255 56.048 0.137 0.000 1.212 405 H CB 1.374 31.231 29.762 0.158 0.000 1.653 405 H HN -0.131 nan 8.280 nan 0.000 0.537 406 A N 1.441 124.357 122.820 0.160 0.000 2.327 406 A HA 0.502 4.822 4.320 0.000 0.000 0.255 406 A C -0.404 177.185 177.584 0.010 0.000 1.099 406 A CA -0.337 51.668 52.037 -0.054 0.000 0.801 406 A CB 0.343 19.091 19.000 -0.420 0.000 1.062 406 A HN 0.423 nan 8.150 nan 0.000 0.496 407 V N -0.069 119.737 119.914 -0.181 0.000 2.769 407 V HA 0.538 4.658 4.120 0.000 0.000 0.312 407 V C -1.300 174.595 176.094 -0.332 0.000 1.061 407 V CA -0.249 62.013 62.300 -0.064 0.000 0.931 407 V CB 1.604 33.403 31.823 -0.040 0.000 1.010 407 V HN 0.654 nan 8.190 nan 0.000 0.433 408 F N 2.686 122.608 119.950 -0.046 0.000 2.427 408 F HA 0.638 5.165 4.527 0.001 0.000 0.348 408 F C 0.021 175.847 175.800 0.042 0.000 1.125 408 F CA -0.760 57.196 58.000 -0.074 0.000 0.989 408 F CB 1.706 40.612 39.000 -0.158 0.000 1.165 408 F HN 0.108 nan 8.300 nan 0.000 0.442 409 V N 3.353 123.333 119.914 0.110 0.000 2.547 409 V HA 0.416 4.536 4.120 0.000 0.000 0.299 409 V C -0.394 175.830 176.094 0.216 0.000 1.040 409 V CA -0.832 61.561 62.300 0.155 0.000 0.913 409 V CB 1.827 33.675 31.823 0.041 0.000 0.992 409 V HN 0.678 nan 8.190 nan 0.000 0.449 410 Q N 2.713 122.666 119.800 0.254 0.000 2.381 410 Q HA 0.496 4.836 4.340 0.000 0.000 0.263 410 Q C -1.088 174.982 176.000 0.117 0.000 1.030 410 Q CA -0.063 55.870 55.803 0.217 0.000 0.772 410 Q CB 1.638 30.543 28.738 0.279 0.000 1.232 410 Q HN 0.758 nan 8.270 nan 0.000 0.476 411 S N 3.720 119.456 115.700 0.061 0.000 2.779 411 S HA 0.295 4.765 4.470 0.000 0.000 0.293 411 S C 0.003 174.617 174.600 0.023 0.000 1.150 411 S CA -0.415 57.822 58.200 0.062 0.000 1.057 411 S CB 0.496 63.713 63.200 0.027 0.000 1.021 411 S HN 0.662 nan 8.310 nan 0.000 0.485 412 Y N 3.000 123.375 120.300 0.125 0.000 2.241 412 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 412 Y C 1.896 177.839 175.900 0.072 0.000 1.166 412 Y CA 2.237 60.397 58.100 0.099 0.000 1.203 412 Y CB -0.397 38.129 38.460 0.111 0.000 0.977 412 Y HN 0.935 nan 8.280 nan 0.000 0.529 413 Y N -0.132 120.235 120.300 0.112 0.000 2.242 413 Y HA -0.176 4.374 4.550 0.000 0.000 0.291 413 Y C 1.852 177.687 175.900 -0.108 0.000 1.137 413 Y CA 1.340 59.429 58.100 -0.019 0.000 1.181 413 Y CB -0.431 37.988 38.460 -0.070 0.000 0.989 413 Y HN 0.042 nan 8.280 nan 0.000 0.527 414 L N -0.262 120.807 121.223 -0.257 0.000 2.240 414 L HA -0.133 4.207 4.340 0.000 0.000 0.211 414 L C 1.875 178.557 176.870 -0.313 0.000 1.106 414 L CA 0.924 55.451 54.840 -0.522 0.000 0.793 414 L CB -0.446 41.001 42.059 -1.020 0.000 0.927 414 L HN 0.192 nan 8.230 nan 0.000 0.446 415 D N 0.130 120.457 120.400 -0.123 0.000 2.117 415 D HA -0.193 4.447 4.640 0.000 0.000 0.198 415 D C 2.196 178.465 176.300 -0.052 0.000 0.982 415 D CA 0.963 54.976 54.000 0.022 0.000 0.828 415 D CB 0.027 40.823 40.800 -0.007 0.000 0.967 415 D HN 0.094 nan 8.370 nan 0.000 0.464 416 R N 1.307 121.742 120.500 -0.109 0.000 2.096 416 R HA -0.102 4.238 4.340 0.000 0.000 0.235 416 R C 1.817 178.004 176.300 -0.188 0.000 1.127 416 R CA 1.261 57.283 56.100 -0.129 0.000 0.968 416 R CB -0.084 30.135 30.300 -0.135 0.000 0.861 416 R HN 0.098 nan 8.270 nan 0.000 0.440 417 E N -0.363 119.656 120.200 -0.301 0.000 2.122 417 E HA -0.012 4.338 4.350 0.000 0.000 0.190 417 E C 1.706 178.230 176.600 -0.126 0.000 0.977 417 E CA 1.095 57.340 56.400 -0.259 0.000 0.820 417 E CB -0.108 29.366 29.700 -0.377 0.000 0.770 417 E HN 0.442 nan 8.360 nan 0.000 0.462 418 A N 0.543 123.320 122.820 -0.072 0.000 2.209 418 A HA 0.170 4.490 4.320 0.000 0.000 0.212 418 A C 1.647 179.213 177.584 -0.030 0.000 1.158 418 A CA 1.067 53.097 52.037 -0.012 0.000 0.742 418 A CB -0.386 18.667 19.000 0.089 0.000 0.790 418 A HN 0.292 nan 8.150 nan 0.000 0.472 419 G N -0.724 108.050 108.800 -0.043 0.000 2.182 419 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 419 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 419 G C 0.096 174.976 174.900 -0.033 0.000 1.042 419 G CA 0.355 45.432 45.100 -0.038 0.000 0.775 419 G HN 0.692 nan 8.290 nan 0.000 0.501 420 R N -0.431 120.048 120.500 -0.035 0.000 2.873 420 R HA 0.781 5.121 4.340 0.000 0.000 0.264 420 R C 0.644 176.926 176.300 -0.031 0.000 1.026 420 R CA -0.432 55.642 56.100 -0.044 0.000 1.002 420 R CB 1.197 31.447 30.300 -0.084 0.000 1.174 420 R HN 0.642 nan 8.270 nan 0.000 0.488 421 A N 2.392 125.195 122.820 -0.028 0.000 2.561 421 A HA 0.147 4.467 4.320 0.000 0.000 0.234 421 A C -2.030 175.555 177.584 0.002 0.000 1.055 421 A CA -0.740 51.295 52.037 -0.003 0.000 0.756 421 A CB -0.565 18.437 19.000 0.003 0.000 0.986 421 A HN 0.359 nan 8.150 nan 0.000 0.505 422 P HA 0.174 nan 4.420 nan 0.000 0.255 422 P C 0.963 178.276 177.300 0.021 0.000 1.173 422 P CA 2.077 65.255 63.100 0.131 0.000 0.780 422 P CB 0.175 32.032 31.700 0.262 0.000 0.758 423 G N 3.144 111.776 108.800 -0.280 0.000 2.148 423 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 423 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 423 G C 0.347 175.151 174.900 -0.160 0.000 0.981 423 G CA 0.212 45.067 45.100 -0.409 0.000 0.670 423 G HN 0.589 nan 8.290 nan 0.000 0.528 424 D N 0.338 120.653 120.400 -0.142 0.000 3.058 424 D HA 0.620 5.260 4.640 0.000 0.000 0.272 424 D C 0.512 176.527 176.300 -0.475 0.000 1.350 424 D CA 0.802 54.715 54.000 -0.145 0.000 0.863 424 D CB -0.292 40.475 40.800 -0.056 0.000 1.064 424 D HN 1.029 nan 8.370 nan 0.000 0.488 425 A N -0.463 122.009 122.820 -0.581 0.000 2.605 425 A HA 0.568 4.888 4.320 0.000 0.000 0.294 425 A C -1.636 175.551 177.584 -0.662 0.000 1.062 425 A CA -0.698 50.798 52.037 -0.903 0.000 0.682 425 A CB 1.470 20.097 19.000 -0.621 0.000 1.278 425 A HN 0.026 nan 8.150 nan 0.000 0.410 426 V N 2.195 121.694 119.914 -0.691 0.000 2.409 426 V HA 0.415 4.535 4.120 0.000 0.000 0.291 426 V C -0.881 174.887 176.094 -0.543 0.000 1.020 426 V CA -0.396 61.566 62.300 -0.564 0.000 0.848 426 V CB 1.250 32.660 31.823 -0.688 0.000 0.990 426 V HN 0.880 nan 8.190 nan 0.000 0.430 427 H N 3.167 122.133 119.070 -0.173 0.000 2.640 427 H HA 0.345 4.901 4.556 0.000 0.000 0.297 427 H C 0.126 175.329 175.328 -0.208 0.000 1.073 427 H CA -0.293 55.698 56.048 -0.094 0.000 1.305 427 H CB 0.766 30.446 29.762 -0.138 0.000 1.404 427 H HN 0.493 nan 8.280 nan 0.000 0.459 428 K N 4.817 125.096 120.400 -0.201 0.000 2.284 428 K HA 0.147 4.467 4.320 0.000 0.000 0.287 428 K C -0.685 175.689 176.600 -0.376 0.000 1.081 428 K CA -0.573 55.346 56.287 -0.614 0.000 0.910 428 K CB 0.261 32.271 32.500 -0.816 0.000 1.088 428 K HN 0.505 nan 8.250 nan 0.000 0.478 429 I N 5.725 126.068 120.570 -0.378 0.000 2.325 429 I HA 0.109 4.280 4.170 0.000 0.000 0.291 429 I C -0.044 175.967 176.117 -0.175 0.000 1.019 429 I CA -0.541 60.674 61.300 -0.141 0.000 1.302 429 I CB -0.065 37.887 38.000 -0.079 0.000 1.401 429 I HN 0.514 nan 8.210 nan 0.000 0.485 430 Y N 7.070 127.383 120.300 0.022 0.000 2.304 430 Y HA 0.243 4.794 4.550 0.000 0.000 0.327 430 Y C -1.720 174.219 175.900 0.064 0.000 1.209 430 Y CA -1.935 56.187 58.100 0.036 0.000 1.299 430 Y CB 0.269 38.765 38.460 0.061 0.000 1.249 430 Y HN 0.418 nan 8.280 nan 0.000 0.519 431 P HA -0.079 nan 4.420 nan 0.000 0.258 431 P C 0.120 177.518 177.300 0.164 0.000 1.172 431 P CA 1.484 64.688 63.100 0.172 0.000 0.762 431 P CB 0.489 32.276 31.700 0.146 0.000 0.764 432 S N 0.030 115.821 115.700 0.151 0.000 2.205 432 S HA -0.160 4.310 4.470 0.000 0.000 0.252 432 S C 0.708 175.410 174.600 0.170 0.000 1.223 432 S CA 0.773 59.054 58.200 0.135 0.000 1.349 432 S CB -1.718 61.545 63.200 0.106 0.000 1.671 432 S HN 0.816 nan 8.310 nan 0.000 0.604 433 A N 0.598 123.541 122.820 0.205 0.000 2.425 433 A HA 0.561 4.881 4.320 0.000 0.000 0.242 433 A C -0.410 177.366 177.584 0.320 0.000 1.077 433 A CA 0.582 52.764 52.037 0.242 0.000 0.781 433 A CB 0.118 19.263 19.000 0.242 0.000 1.020 433 A HN 0.939 nan 8.150 nan 0.000 0.494 434 Y N 3.011 123.422 120.300 0.185 0.000 2.535 434 Y HA 0.511 5.061 4.550 0.000 0.000 0.341 434 Y C -0.635 175.472 175.900 0.344 0.000 1.041 434 Y CA -1.497 56.751 58.100 0.246 0.000 1.307 434 Y CB 0.653 39.241 38.460 0.214 0.000 1.095 434 Y HN 0.725 nan 8.280 nan 0.000 0.534 435 I N 1.614 122.245 120.570 0.101 0.000 2.846 435 I HA 0.617 4.788 4.170 0.000 0.000 0.307 435 I C -1.020 174.818 176.117 -0.465 0.000 1.053 435 I CA -1.344 59.878 61.300 -0.130 0.000 1.050 435 I CB 2.234 40.182 38.000 -0.086 0.000 1.239 435 I HN 0.421 nan 8.210 nan 0.000 0.439 436 K N 3.461 123.250 120.400 -1.017 0.000 2.312 436 K HA 0.331 4.652 4.320 0.000 0.000 0.287 436 K C 0.352 176.629 176.600 -0.537 0.000 1.062 436 K CA -0.337 55.146 56.287 -1.339 0.000 0.934 436 K CB 1.219 32.761 32.500 -1.595 0.000 1.027 436 K HN 0.701 nan 8.250 nan 0.000 0.478 437 V N 2.001 121.695 119.914 -0.366 0.000 3.643 437 V HA 0.386 4.506 4.120 0.000 0.000 0.280 437 V C -0.260 175.834 176.094 -0.001 0.000 1.351 437 V CA -0.228 62.008 62.300 -0.107 0.000 1.073 437 V CB -0.595 31.198 31.823 -0.052 0.000 0.863 437 V HN 0.645 nan 8.190 nan 0.000 0.436 438 F N 0.637 120.303 119.950 -0.473 0.000 2.604 438 F HA 0.626 5.153 4.527 0.000 0.000 0.316 438 F C -1.691 173.679 175.800 -0.717 0.000 1.136 438 F CA -0.815 56.881 58.000 -0.506 0.000 0.989 438 F CB 1.873 40.773 39.000 -0.168 0.000 1.258 438 F HN 0.000 nan 8.300 nan 0.000 0.451 439 D N 7.249 126.676 120.400 -1.623 0.000 2.440 439 D HA 0.183 4.823 4.640 0.000 0.000 0.239 439 D C 0.719 176.372 176.300 -1.078 0.000 1.084 439 D CA -0.262 53.075 54.000 -1.106 0.000 0.843 439 D CB 1.821 42.111 40.800 -0.850 0.000 1.097 439 D HN 0.747 nan 8.370 nan 0.000 0.531 440 L N 3.860 124.704 121.223 -0.631 0.000 1.989 440 L HA -0.210 4.130 4.340 0.000 0.000 0.211 440 L C 2.363 179.137 176.870 -0.159 0.000 1.071 440 L CA 1.504 56.187 54.840 -0.262 0.000 0.749 440 L CB -0.053 42.022 42.059 0.026 0.000 0.890 440 L HN 0.415 nan 8.230 nan 0.000 0.431 441 R N -0.334 120.096 120.500 -0.117 0.000 2.096 441 R HA -0.240 4.100 4.340 0.000 0.000 0.240 441 R C 2.388 178.677 176.300 -0.019 0.000 1.139 441 R CA 1.766 57.852 56.100 -0.025 0.000 0.952 441 R CB -0.541 29.744 30.300 -0.026 0.000 0.854 441 R HN 0.399 nan 8.270 nan 0.000 0.436 442 Q N -0.214 119.530 119.800 -0.093 0.000 2.124 442 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 442 Q C 2.192 178.163 176.000 -0.047 0.000 0.977 442 Q CA 1.879 57.656 55.803 -0.044 0.000 0.850 442 Q CB -0.512 28.236 28.738 0.018 0.000 0.901 442 Q HN 0.494 nan 8.270 nan 0.000 0.429 443 C N 0.176 119.396 119.300 -0.134 0.000 2.453 443 C HA -0.151 4.309 4.460 0.000 0.000 0.277 443 C C 2.780 177.805 174.990 0.059 0.000 1.262 443 C CA 1.386 60.380 59.018 -0.040 0.000 1.718 443 C CB -1.157 26.558 27.740 -0.041 0.000 2.031 443 C HN 0.713 nan 8.230 nan 0.000 0.480 444 H N 0.841 119.899 119.070 -0.020 0.000 2.319 444 H HA -0.150 4.406 4.556 0.000 0.000 0.299 444 H C 2.450 177.778 175.328 -0.001 0.000 1.092 444 H CA 2.547 58.599 56.048 0.005 0.000 1.302 444 H CB -0.494 29.271 29.762 0.006 0.000 1.373 444 H HN 0.492 nan 8.280 nan 0.000 0.497 445 R N -0.317 120.145 120.500 -0.063 0.000 2.105 445 R HA -0.198 4.142 4.340 0.000 0.000 0.239 445 R C 2.376 178.616 176.300 -0.099 0.000 1.135 445 R CA 1.943 57.975 56.100 -0.113 0.000 0.967 445 R CB -0.119 30.162 30.300 -0.031 0.000 0.861 445 R HN 0.391 nan 8.270 nan 0.000 0.442 446 Q N 0.192 119.959 119.800 -0.056 0.000 2.123 446 Q HA -0.064 4.276 4.340 0.000 0.000 0.199 446 Q C 1.926 177.891 176.000 -0.058 0.000 0.966 446 Q CA 1.788 57.566 55.803 -0.042 0.000 0.845 446 Q CB -0.049 28.682 28.738 -0.013 0.000 0.907 446 Q HN 0.388 nan 8.270 nan 0.000 0.439 447 M N -0.216 119.346 119.600 -0.063 0.000 2.065 447 M HA -0.241 4.239 4.480 0.000 0.000 0.259 447 M C 2.265 178.514 176.300 -0.086 0.000 1.069 447 M CA 1.953 57.218 55.300 -0.059 0.000 1.110 447 M CB -0.414 32.173 32.600 -0.022 0.000 1.328 447 M HN 0.269 nan 8.290 nan 0.000 0.405 448 Q N 0.059 119.768 119.800 -0.152 0.000 2.002 448 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 448 Q C 2.142 178.092 176.000 -0.084 0.000 0.988 448 Q CA 1.567 57.287 55.803 -0.137 0.000 0.843 448 Q CB -0.403 28.210 28.738 -0.208 0.000 0.908 448 Q HN 0.604 nan 8.270 nan 0.000 0.420 449 Q N 0.369 120.122 119.800 -0.078 0.000 2.124 449 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 449 Q C 2.108 178.084 176.000 -0.039 0.000 0.977 449 Q CA 1.202 56.975 55.803 -0.050 0.000 0.850 449 Q CB -0.017 28.696 28.738 -0.042 0.000 0.901 449 Q HN 0.411 nan 8.270 nan 0.000 0.429 450 Q N -0.649 119.126 119.800 -0.043 0.000 2.172 450 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 450 Q C 1.827 177.806 176.000 -0.034 0.000 0.964 450 Q CA 0.963 56.745 55.803 -0.036 0.000 0.855 450 Q CB 0.068 28.780 28.738 -0.042 0.000 0.918 450 Q HN 0.346 nan 8.270 nan 0.000 0.444 451 A N 0.390 123.187 122.820 -0.039 0.000 1.929 451 A HA -0.009 4.311 4.320 0.000 0.000 0.216 451 A C 2.192 179.760 177.584 -0.026 0.000 1.176 451 A CA 1.282 53.298 52.037 -0.033 0.000 0.628 451 A CB -0.644 18.335 19.000 -0.036 0.000 0.816 451 A HN 0.472 nan 8.150 nan 0.000 0.444 452 A N -0.731 122.072 122.820 -0.028 0.000 1.902 452 A HA -0.081 4.239 4.320 0.000 0.000 0.217 452 A C 2.286 179.861 177.584 -0.016 0.000 1.181 452 A CA 2.272 54.297 52.037 -0.021 0.000 0.623 452 A CB -1.231 17.756 19.000 -0.023 0.000 0.818 452 A HN 0.412 nan 8.150 nan 0.000 0.443 453 T N 0.312 114.856 114.554 -0.017 0.000 2.746 453 T HA 0.005 4.356 4.350 0.000 0.000 0.267 453 T C 2.219 176.912 174.700 -0.011 0.000 1.039 453 T CA 1.478 63.570 62.100 -0.013 0.000 1.142 453 T CB -0.431 68.429 68.868 -0.013 0.000 0.866 453 T HN 0.591 nan 8.240 nan 0.000 0.444 454 A N 1.557 124.369 122.820 -0.014 0.000 1.877 454 A HA -0.156 4.164 4.320 0.000 0.000 0.216 454 A C 2.403 179.982 177.584 -0.010 0.000 1.186 454 A CA 1.222 53.252 52.037 -0.012 0.000 0.620 454 A CB -0.595 18.395 19.000 -0.016 0.000 0.822 454 A HN 0.315 nan 8.150 nan 0.000 0.443 455 Q N -0.481 119.313 119.800 -0.011 0.000 2.061 455 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 455 Q C 2.493 178.490 176.000 -0.005 0.000 0.984 455 Q CA 1.803 57.601 55.803 -0.007 0.000 0.846 455 Q CB -0.768 27.966 28.738 -0.007 0.000 0.902 455 Q HN 0.659 nan 8.270 nan 0.000 0.421 456 A N 1.047 123.864 122.820 -0.005 0.000 1.883 456 A HA -0.138 4.182 4.320 0.000 0.000 0.217 456 A C 2.341 179.924 177.584 -0.003 0.000 1.186 456 A CA 2.226 54.261 52.037 -0.004 0.000 0.624 456 A CB -0.820 18.178 19.000 -0.004 0.000 0.822 456 A HN 0.398 nan 8.150 nan 0.000 0.444 457 A N -0.428 122.390 122.820 -0.003 0.000 1.972 457 A HA 0.173 4.493 4.320 0.000 0.000 0.219 457 A C 2.449 180.032 177.584 -0.001 0.000 1.169 457 A CA 2.066 54.102 52.037 -0.002 0.000 0.635 457 A CB -0.863 18.135 19.000 -0.002 0.000 0.810 457 A HN 1.035 nan 8.150 nan 0.000 0.446 458 A N -0.201 122.618 122.820 -0.002 0.000 1.872 458 A HA 0.255 4.575 4.320 0.000 0.000 0.214 458 A C 2.424 180.008 177.584 -0.000 0.000 1.187 458 A CA 1.722 53.758 52.037 -0.001 0.000 0.614 458 A CB -0.925 18.073 19.000 -0.002 0.000 0.826 458 A HN 1.059 nan 8.150 nan 0.000 0.442 459 A N -0.523 122.297 122.820 -0.000 0.000 2.121 459 A HA 0.317 4.637 4.320 0.000 0.000 0.218 459 A C 2.236 179.820 177.584 0.001 0.000 1.154 459 A CA 1.564 53.601 52.037 0.000 0.000 0.679 459 A CB -0.602 18.398 19.000 0.000 0.000 0.795 459 A HN 0.896 nan 8.150 nan 0.000 0.458 460 A N -0.523 122.297 122.820 0.000 0.000 1.975 460 A HA -0.058 4.262 4.320 0.000 0.000 0.215 460 A C 1.879 179.464 177.584 0.001 0.000 1.170 460 A CA 1.090 53.128 52.037 0.000 0.000 0.656 460 A CB -0.309 18.691 19.000 0.000 0.000 0.821 460 A HN 0.595 nan 8.150 nan 0.000 0.449 461 Q N -0.501 119.299 119.800 0.001 0.000 2.415 461 Q HA 0.274 4.614 4.340 0.000 0.000 0.206 461 Q C 1.699 177.700 176.000 0.002 0.000 0.946 461 Q CA 0.416 56.220 55.803 0.001 0.000 0.951 461 Q CB -0.039 28.700 28.738 0.001 0.000 1.026 461 Q HN 0.672 nan 8.270 nan 0.000 0.510 462 A N 0.686 123.507 122.820 0.002 0.000 1.909 462 A HA 0.239 4.559 4.320 0.000 0.000 0.209 462 A C 2.153 179.738 177.584 0.002 0.000 1.247 462 A CA 0.761 52.799 52.037 0.002 0.000 0.660 462 A CB -0.424 18.577 19.000 0.002 0.000 0.910 462 A HN 0.322 nan 8.150 nan 0.000 0.465 463 A N -0.064 122.757 122.820 0.002 0.000 2.121 463 A HA 0.295 4.615 4.320 0.000 0.000 0.218 463 A C 2.224 179.809 177.584 0.002 0.000 1.154 463 A CA 1.702 53.740 52.037 0.002 0.000 0.679 463 A CB -0.645 18.355 19.000 0.001 0.000 0.795 463 A HN 0.847 nan 8.150 nan 0.000 0.458 464 A N -0.487 122.334 122.820 0.002 0.000 1.843 464 A HA 0.051 4.371 4.320 0.000 0.000 0.213 464 A C 2.014 179.599 177.584 0.002 0.000 1.202 464 A CA 1.483 53.521 52.037 0.002 0.000 0.607 464 A CB -0.957 18.044 19.000 0.002 0.000 0.847 464 A HN 0.409 nan 8.150 nan 0.000 0.445 465 V N 0.386 120.301 119.914 0.002 0.000 2.828 465 V HA -0.208 3.912 4.120 0.000 0.000 0.260 465 V C 2.788 178.883 176.094 0.002 0.000 1.101 465 V CA 1.562 63.864 62.300 0.002 0.000 1.123 465 V CB -1.210 30.614 31.823 0.002 0.000 0.704 465 V HN 0.602 nan 8.190 nan 0.000 0.493 466 A N 0.531 123.353 122.820 0.002 0.000 2.014 466 A HA 0.118 4.438 4.320 0.000 0.000 0.218 466 A C 1.920 179.505 177.584 0.002 0.000 1.163 466 A CA 1.107 53.145 52.037 0.002 0.000 0.652 466 A CB -0.499 18.502 19.000 0.002 0.000 0.808 466 A HN 0.569 nan 8.150 nan 0.000 0.449 467 G N 0.746 109.547 108.800 0.002 0.000 3.316 467 G HA2 0.301 4.261 3.960 0.000 0.000 0.255 467 G HA3 0.301 4.261 3.960 0.000 0.000 0.255 467 G C 0.170 175.071 174.900 0.002 0.000 0.880 467 G CA -0.273 44.828 45.100 0.002 0.000 1.956 467 G HN 0.467 nan 8.290 nan 0.000 0.634 480 P HA 0.158 nan 4.420 nan 0.000 0.252 480 P C 0.989 178.290 177.300 0.002 0.000 1.218 480 P CA 0.956 64.058 63.100 0.002 0.000 0.807 480 P CB 0.505 32.207 31.700 0.002 0.000 1.072 481 A N 0.379 123.200 122.820 0.002 0.000 2.215 481 A HA 0.191 4.511 4.320 0.000 0.000 0.208 481 A C 0.830 178.415 177.584 0.002 0.000 1.296 481 A CA 0.409 52.447 52.037 0.002 0.000 0.918 481 A CB -1.210 17.791 19.000 0.002 0.000 0.806 481 A HN 0.214 nan 8.150 nan 0.000 0.490 482 I N -0.902 119.669 120.570 0.003 0.000 2.692 482 I HA 0.199 4.370 4.170 0.000 0.000 0.293 482 I C -0.741 175.378 176.117 0.003 0.000 1.200 482 I CA -0.401 60.901 61.300 0.003 0.000 1.036 482 I CB 2.557 40.559 38.000 0.003 0.000 1.258 482 I HN -0.080 nan 8.210 nan 0.000 0.421 483 S N 5.404 121.106 115.700 0.003 0.000 2.462 483 S HA 0.603 5.073 4.470 0.000 0.000 0.294 483 S C -0.664 173.939 174.600 0.004 0.000 1.144 483 S CA -0.477 57.725 58.200 0.003 0.000 1.088 483 S CB 1.605 64.807 63.200 0.004 0.000 1.009 483 S HN 0.334 nan 8.310 nan 0.000 0.484 484 L N 2.765 123.990 121.223 0.004 0.000 2.317 484 L HA 0.763 5.104 4.340 0.000 0.000 0.281 484 L C -0.151 176.721 176.870 0.004 0.000 1.024 484 L CA 0.275 55.117 54.840 0.003 0.000 0.810 484 L CB 1.762 43.823 42.059 0.003 0.000 1.240 484 L HN 0.663 nan 8.230 nan 0.000 0.427 485 S N 2.798 118.500 115.700 0.004 0.000 2.541 485 S HA 0.896 5.367 4.470 0.000 0.000 0.271 485 S C -1.015 173.588 174.600 0.004 0.000 1.133 485 S CA -0.238 57.964 58.200 0.004 0.000 0.876 485 S CB 1.425 64.628 63.200 0.005 0.000 1.105 485 S HN 0.964 nan 8.310 nan 0.000 0.470 486 A N 2.293 125.116 122.820 0.004 0.000 2.304 486 A HA 0.822 5.142 4.320 0.000 0.000 0.301 486 A C 0.432 178.018 177.584 0.003 0.000 1.132 486 A CA -0.154 51.884 52.037 0.003 0.000 0.819 486 A CB 0.443 19.444 19.000 0.002 0.000 1.094 486 A HN 1.398 nan 8.150 nan 0.000 0.492 487 A N 0.883 123.704 122.820 0.002 0.000 2.520 487 A HA 0.465 4.785 4.320 0.000 0.000 0.245 487 A C 1.400 178.984 177.584 -0.000 0.000 1.072 487 A CA 0.332 52.370 52.037 0.002 0.000 0.761 487 A CB -0.206 18.794 19.000 0.001 0.000 1.004 487 A HN 1.990 nan 8.150 nan 0.000 0.499 488 A N 2.419 125.240 122.820 0.002 0.000 2.125 488 A HA 0.188 4.508 4.320 0.000 0.000 0.219 488 A C 1.632 179.211 177.584 -0.009 0.000 1.156 488 A CA 1.629 53.665 52.037 -0.000 0.000 0.671 488 A CB -0.334 18.670 19.000 0.006 0.000 0.794 488 A HN 1.487 nan 8.150 nan 0.000 0.459 489 G N 0.239 109.034 108.800 -0.008 0.000 3.707 489 G HA2 0.430 4.391 3.960 0.000 0.000 0.286 489 G HA3 0.430 4.391 3.960 0.000 0.000 0.286 489 G C 0.388 175.279 174.900 -0.014 0.000 1.112 489 G CA -0.227 44.865 45.100 -0.014 0.000 0.861 489 G HN 0.630 nan 8.290 nan 0.000 0.534 490 I N -1.786 118.776 120.570 -0.013 0.000 2.742 490 I HA 0.389 4.559 4.170 0.000 0.000 0.287 490 I C 1.356 177.463 176.117 -0.017 0.000 1.186 490 I CA 0.595 61.888 61.300 -0.012 0.000 1.417 490 I CB 0.273 38.267 38.000 -0.010 0.000 1.377 490 I HN 0.220 nan 8.210 nan 0.000 0.556 491 G N 3.757 112.548 108.800 -0.014 0.000 2.220 491 G HA2 -0.308 3.653 3.960 0.000 0.000 0.269 491 G HA3 -0.308 3.653 3.960 0.000 0.000 0.269 491 G C 0.673 175.558 174.900 -0.025 0.000 0.977 491 G CA 0.455 45.543 45.100 -0.019 0.000 0.634 491 G HN 0.623 nan 8.290 nan 0.000 0.539 492 V N 0.882 120.782 119.914 -0.024 0.000 2.324 492 V HA -0.226 3.894 4.120 0.000 0.000 0.250 492 V C 2.444 178.526 176.094 -0.020 0.000 1.060 492 V CA 3.057 65.342 62.300 -0.026 0.000 1.042 492 V CB -0.503 31.306 31.823 -0.024 0.000 0.650 492 V HN 0.614 nan 8.190 nan 0.000 0.450 493 D N -0.264 120.129 120.400 -0.012 0.000 2.144 493 D HA -0.178 4.463 4.640 0.000 0.000 0.199 493 D C 1.879 178.168 176.300 -0.018 0.000 0.984 493 D CA 1.427 55.424 54.000 -0.004 0.000 0.834 493 D CB -0.113 40.690 40.800 0.006 0.000 0.955 493 D HN 0.489 nan 8.370 nan 0.000 0.465 494 D N -0.278 120.105 120.400 -0.029 0.000 2.123 494 D HA -0.087 4.553 4.640 0.000 0.000 0.200 494 D C 2.330 178.566 176.300 -0.108 0.000 0.976 494 D CA 0.477 54.444 54.000 -0.055 0.000 0.831 494 D CB -0.016 40.760 40.800 -0.040 0.000 0.974 494 D HN 0.322 nan 8.370 nan 0.000 0.469 495 L N 1.034 122.209 121.223 -0.080 0.000 2.046 495 L HA -0.179 4.161 4.340 0.000 0.000 0.208 495 L C 2.649 179.468 176.870 -0.086 0.000 1.077 495 L CA 1.211 56.000 54.840 -0.085 0.000 0.747 495 L CB -0.360 41.667 42.059 -0.053 0.000 0.896 495 L HN 0.025 nan 8.230 nan 0.000 0.432 496 R N 0.250 120.714 120.500 -0.061 0.000 2.189 496 R HA -0.127 4.213 4.340 0.000 0.000 0.223 496 R C 2.092 178.343 176.300 -0.082 0.000 1.092 496 R CA 0.978 57.049 56.100 -0.049 0.000 0.989 496 R CB -0.504 29.787 30.300 -0.016 0.000 0.876 496 R HN 0.232 nan 8.270 nan 0.000 0.457 497 R N 0.770 121.203 120.500 -0.112 0.000 2.189 497 R HA 0.057 4.398 4.340 0.000 0.000 0.223 497 R C 1.894 178.084 176.300 -0.183 0.000 1.092 497 R CA 1.032 57.066 56.100 -0.108 0.000 0.989 497 R CB -0.302 29.949 30.300 -0.081 0.000 0.876 497 R HN 0.279 nan 8.270 nan 0.000 0.457 498 L N -0.553 120.505 121.223 -0.275 0.000 2.376 498 L HA -0.118 4.223 4.340 0.000 0.000 0.219 498 L C 1.471 178.402 176.870 0.102 0.000 1.133 498 L CA 0.479 55.219 54.840 -0.167 0.000 0.816 498 L CB -0.031 41.948 42.059 -0.134 0.000 0.933 498 L HN 0.268 nan 8.230 nan 0.000 0.449 499 C N -0.421 118.887 119.300 0.013 0.000 2.855 499 C HA 0.375 4.835 4.460 0.000 0.000 0.279 499 C C 0.980 175.874 174.990 -0.159 0.000 1.270 499 C CA -0.691 58.308 59.018 -0.033 0.000 1.702 499 C CB -1.034 26.695 27.740 -0.018 0.000 1.949 499 C HN 0.185 nan 8.230 nan 0.000 0.618 500 I N 0.754 121.261 120.570 -0.106 0.000 2.569 500 I HA 0.492 4.662 4.170 0.000 0.000 0.296 500 I C -0.633 175.495 176.117 0.018 0.000 1.028 500 I CA -0.422 60.793 61.300 -0.143 0.000 1.082 500 I CB 1.586 39.455 38.000 -0.218 0.000 1.264 500 I HN -0.082 nan 8.210 nan 0.000 0.429 501 L N 5.495 126.732 121.223 0.022 0.000 2.354 501 L HA 0.652 4.992 4.340 0.000 0.000 0.269 501 L C -0.561 176.387 176.870 0.131 0.000 1.005 501 L CA -0.721 54.175 54.840 0.093 0.000 0.819 501 L CB 2.138 44.242 42.059 0.075 0.000 1.311 501 L HN 0.528 nan 8.230 nan 0.000 0.423 502 R N 3.641 124.233 120.500 0.154 0.000 2.628 502 R HA 0.800 5.141 4.340 0.000 0.000 0.288 502 R C -1.172 175.247 176.300 0.197 0.000 0.980 502 R CA -0.712 55.501 56.100 0.189 0.000 0.891 502 R CB 2.676 33.046 30.300 0.117 0.000 1.188 502 R HN 0.682 nan 8.270 nan 0.000 0.450 503 M N -0.832 118.887 119.600 0.198 0.000 2.421 503 M HA 0.487 4.967 4.480 0.000 0.000 0.287 503 M C -1.295 175.067 176.300 0.103 0.000 1.183 503 M CA -0.669 54.719 55.300 0.147 0.000 0.916 503 M CB 2.512 35.116 32.600 0.006 0.000 1.701 503 M HN 0.364 nan 8.290 nan 0.000 0.470 504 S N 1.915 117.736 115.700 0.202 0.000 2.475 504 S HA 0.784 5.254 4.470 0.000 0.000 0.298 504 S C -1.256 173.435 174.600 0.152 0.000 1.119 504 S CA -0.535 57.794 58.200 0.215 0.000 1.085 504 S CB 0.597 63.951 63.200 0.257 0.000 1.028 504 S HN 0.530 nan 8.310 nan 0.000 0.489 505 F N 4.177 124.312 119.950 0.308 0.000 2.385 505 F HA 0.415 4.942 4.527 -0.000 0.000 0.336 505 F C 1.480 177.427 175.800 0.245 0.000 1.100 505 F CA -0.228 57.932 58.000 0.267 0.000 1.116 505 F CB 0.992 40.111 39.000 0.197 0.000 1.166 505 F HN 0.477 nan 8.300 nan 0.000 0.511 506 V N -1.337 118.853 119.914 0.460 0.000 0.532 506 V HA -0.397 3.723 4.120 0.000 0.000 0.092 506 V C 0.342 176.585 176.094 0.247 0.000 2.164 506 V CA 1.700 64.208 62.300 0.347 0.000 3.538 506 V CB -1.350 30.598 31.823 0.209 0.000 0.829 506 V HN 0.720 nan 8.190 nan 0.000 0.866 507 K N 1.447 121.882 120.400 0.058 0.000 2.138 507 K HA 0.670 4.991 4.320 0.000 0.000 0.263 507 K C 0.196 176.311 176.600 -0.808 0.000 0.965 507 K CA 0.617 56.746 56.287 -0.264 0.000 0.868 507 K CB 1.545 33.971 32.500 -0.124 0.000 1.083 507 K HN 0.609 nan 8.250 nan 0.000 0.443 508 G N 0.917 108.740 108.800 -1.627 0.000 2.601 508 G HA2 0.676 4.636 3.960 0.000 0.000 0.317 508 G HA3 0.676 4.636 3.960 0.000 0.000 0.317 508 G C -1.328 172.855 174.900 -1.195 0.000 1.246 508 G CA -0.832 42.997 45.100 -2.119 0.000 1.012 508 G HN 0.672 nan 8.290 nan 0.000 0.494 509 W N -1.589 119.151 121.300 -0.933 0.000 3.032 509 W HA 0.822 5.483 4.660 0.000 0.000 0.341 509 W C 0.120 176.540 176.519 -0.166 0.000 1.202 509 W CA -0.868 56.198 57.345 -0.466 0.000 1.132 509 W CB 1.225 30.480 29.460 -0.341 0.000 1.465 509 W HN 1.554 nan 8.180 nan 0.000 0.576 510 G N 0.017 108.801 108.800 -0.027 0.000 2.347 510 G HA2 0.030 3.990 3.960 0.000 0.000 0.341 510 G HA3 0.030 3.990 3.960 0.000 0.000 0.341 510 G C -2.673 172.136 174.900 -0.153 0.000 1.287 510 G CA -0.448 44.493 45.100 -0.265 0.000 0.984 510 G HN 0.355 nan 8.290 nan 0.000 0.526 511 P HA 0.008 nan 4.420 nan 0.000 0.216 511 P C 0.937 178.165 177.300 -0.121 0.000 1.150 511 P CA 1.757 64.757 63.100 -0.167 0.000 0.843 511 P CB 0.009 31.603 31.700 -0.176 0.000 0.787 512 D N -3.255 117.054 120.400 -0.153 0.000 2.352 512 D HA 0.004 4.644 4.640 0.000 0.000 0.232 512 D C -0.052 175.959 176.300 -0.482 0.000 1.055 512 D CA 0.727 54.557 54.000 -0.283 0.000 0.891 512 D CB -0.277 40.320 40.800 -0.339 0.000 0.897 512 D HN 0.258 nan 8.370 nan 0.000 0.529 513 Y N -1.253 118.990 120.300 -0.095 0.000 2.605 513 Y HA 0.298 4.848 4.550 -0.000 0.000 0.343 513 Y C -1.594 174.271 175.900 -0.058 0.000 1.036 513 Y CA -2.159 55.894 58.100 -0.078 0.000 1.065 513 Y CB 1.588 39.984 38.460 -0.108 0.000 1.288 513 Y HN -0.266 nan 8.280 nan 0.000 0.481 514 P HA -0.009 nan 4.420 nan 0.000 0.225 514 P C -0.333 177.001 177.300 0.056 0.000 1.156 514 P CA 0.955 64.096 63.100 0.069 0.000 0.787 514 P CB 0.606 32.342 31.700 0.060 0.000 0.802 515 R N 0.609 121.154 120.500 0.076 0.000 2.265 515 R HA 0.230 4.570 4.340 0.000 0.000 0.319 515 R C 1.065 177.409 176.300 0.073 0.000 1.006 515 R CA -0.385 55.737 56.100 0.036 0.000 0.880 515 R CB 0.855 31.154 30.300 -0.002 0.000 1.077 515 R HN -0.034 nan 8.270 nan 0.000 0.454 516 Q N 0.566 120.384 119.800 0.029 0.000 2.360 516 Q HA 0.092 4.432 4.340 0.000 0.000 0.202 516 Q C -0.080 175.963 176.000 0.072 0.000 0.915 516 Q CA 0.253 56.084 55.803 0.047 0.000 0.943 516 Q CB 0.761 29.499 28.738 -0.000 0.000 1.064 516 Q HN 0.688 nan 8.270 nan 0.000 0.511 517 S N -1.937 113.717 115.700 -0.078 0.000 2.567 517 S HA 0.368 4.839 4.470 0.000 0.000 0.270 517 S C 0.444 174.471 174.600 -0.954 0.000 1.152 517 S CA -0.812 57.133 58.200 -0.426 0.000 0.835 517 S CB 0.408 63.414 63.200 -0.322 0.000 1.115 517 S HN 0.054 nan 8.310 nan 0.000 0.459 518 I N 1.666 121.182 120.570 -1.757 0.000 2.335 518 I HA -0.198 3.972 4.170 0.000 0.000 0.251 518 I C 2.250 177.426 176.117 -1.569 0.000 1.129 518 I CA 1.835 61.943 61.300 -1.986 0.000 1.402 518 I CB -0.142 36.473 38.000 -2.308 0.000 1.069 518 I HN 0.897 nan 8.210 nan 0.000 0.424 519 K N 0.039 119.756 120.400 -1.138 0.000 2.555 519 K HA -0.092 4.228 4.320 0.000 0.000 0.193 519 K C 1.181 177.622 176.600 -0.266 0.000 1.032 519 K CA 0.980 56.910 56.287 -0.595 0.000 1.004 519 K CB -0.134 32.182 32.500 -0.305 0.000 0.804 519 K HN 0.441 nan 8.250 nan 0.000 0.496 520 E N 1.466 121.460 120.200 -0.343 0.000 2.476 520 E HA -0.011 4.339 4.350 0.000 0.000 0.199 520 E C -0.060 176.469 176.600 -0.119 0.000 1.021 520 E CA 0.164 56.465 56.400 -0.165 0.000 0.907 520 E CB 0.699 30.313 29.700 -0.144 0.000 0.974 520 E HN 0.452 nan 8.360 nan 0.000 0.489 521 T N -0.737 113.699 114.554 -0.197 0.000 2.904 521 T HA 0.126 4.476 4.350 0.000 0.000 0.290 521 T C -1.563 173.203 174.700 0.110 0.000 1.018 521 T CA -1.769 60.288 62.100 -0.073 0.000 1.075 521 T CB 1.522 70.299 68.868 -0.151 0.000 0.986 521 T HN -0.224 nan 8.240 nan 0.000 0.523 522 P HA 0.017 nan 4.420 nan 0.000 0.215 522 P C 0.311 177.736 177.300 0.209 0.000 1.153 522 P CA 0.691 63.880 63.100 0.148 0.000 0.853 522 P CB -0.250 31.520 31.700 0.117 0.000 0.788 523 C N -0.875 118.615 119.300 0.317 0.000 2.705 523 C HA 0.716 5.176 4.460 0.000 0.000 0.369 523 C C -0.675 174.688 174.990 0.621 0.000 1.069 523 C CA -1.123 58.126 59.018 0.385 0.000 1.260 523 C CB 0.245 28.251 27.740 0.443 0.000 1.764 523 C HN 0.459 nan 8.230 nan 0.000 0.469 524 W N 2.477 123.924 121.300 0.245 0.000 3.032 524 W HA 0.874 5.534 4.660 -0.000 0.000 0.341 524 W C -1.275 175.447 176.519 0.338 0.000 1.202 524 W CA -1.781 55.698 57.345 0.224 0.000 1.132 524 W CB 0.690 30.139 29.460 -0.018 0.000 1.465 524 W HN 0.891 nan 8.180 nan 0.000 0.576 525 I N -0.824 120.021 120.570 0.458 0.000 2.785 525 I HA 0.658 4.828 4.170 0.000 0.000 0.302 525 I C -1.069 175.269 176.117 0.368 0.000 1.069 525 I CA -0.966 60.557 61.300 0.371 0.000 1.045 525 I CB 2.727 40.981 38.000 0.423 0.000 1.236 525 I HN 0.553 nan 8.210 nan 0.000 0.429 526 E N 5.529 125.926 120.200 0.328 0.000 2.165 526 E HA 0.489 4.839 4.350 0.000 0.000 0.266 526 E C -1.414 175.363 176.600 0.295 0.000 0.889 526 E CA -0.836 55.757 56.400 0.323 0.000 0.756 526 E CB 1.612 31.519 29.700 0.344 0.000 1.131 526 E HN 0.564 nan 8.360 nan 0.000 0.411 527 I N 3.772 124.473 120.570 0.218 0.000 2.354 527 I HA 0.289 4.459 4.170 0.000 0.000 0.292 527 I C -0.486 175.711 176.117 0.135 0.000 0.989 527 I CA -0.763 60.636 61.300 0.165 0.000 1.188 527 I CB 0.764 38.818 38.000 0.089 0.000 1.342 527 I HN 0.596 nan 8.210 nan 0.000 0.457 528 H N 5.511 124.608 119.070 0.045 0.000 2.556 528 H HA 0.415 4.971 4.556 0.000 0.000 0.310 528 H C -0.537 174.855 175.328 0.107 0.000 1.057 528 H CA -0.620 55.475 56.048 0.078 0.000 1.264 528 H CB 1.291 31.124 29.762 0.117 0.000 1.404 528 H HN 0.253 nan 8.280 nan 0.000 0.462 529 L N 4.506 125.768 121.223 0.064 0.000 2.342 529 L HA 0.080 4.421 4.340 0.000 0.000 0.285 529 L C 1.484 178.482 176.870 0.213 0.000 1.095 529 L CA 0.469 55.347 54.840 0.063 0.000 0.843 529 L CB -0.315 41.586 42.059 -0.263 0.000 1.201 529 L HN 0.844 nan 8.230 nan 0.000 0.445 530 H N 1.691 120.818 119.070 0.095 0.000 2.321 530 H HA -0.159 4.397 4.556 0.000 0.000 0.300 530 H C 1.723 177.094 175.328 0.071 0.000 1.087 530 H CA 1.223 57.329 56.048 0.097 0.000 1.319 530 H CB 0.623 30.461 29.762 0.127 0.000 1.379 530 H HN 0.420 nan 8.280 nan 0.000 0.501 531 R N 1.532 122.169 120.500 0.229 0.000 2.081 531 R HA -0.083 4.257 4.340 0.000 0.000 0.235 531 R C 2.361 178.714 176.300 0.088 0.000 1.131 531 R CA 1.436 57.607 56.100 0.120 0.000 0.960 531 R CB -0.706 29.673 30.300 0.133 0.000 0.856 531 R HN 0.282 nan 8.270 nan 0.000 0.436 532 A N 0.243 123.144 122.820 0.134 0.000 1.877 532 A HA -0.111 4.209 4.320 0.000 0.000 0.216 532 A C 1.952 179.592 177.584 0.094 0.000 1.186 532 A CA 1.355 53.486 52.037 0.156 0.000 0.620 532 A CB -0.630 18.484 19.000 0.189 0.000 0.822 532 A HN 0.303 nan 8.150 nan 0.000 0.443 533 L N 0.029 121.288 121.223 0.060 0.000 2.191 533 L HA -0.177 4.164 4.340 0.000 0.000 0.212 533 L C 2.602 179.477 176.870 0.008 0.000 1.103 533 L CA 1.741 56.598 54.840 0.028 0.000 0.769 533 L CB -1.025 41.038 42.059 0.007 0.000 0.908 533 L HN 0.505 nan 8.230 nan 0.000 0.438 534 Q N -1.142 118.644 119.800 -0.023 0.000 2.016 534 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 534 Q C 2.285 178.260 176.000 -0.042 0.000 0.978 534 Q CA 1.175 56.920 55.803 -0.098 0.000 0.833 534 Q CB -0.204 28.354 28.738 -0.301 0.000 0.895 534 Q HN 0.439 nan 8.270 nan 0.000 0.427 535 L N 0.499 121.713 121.223 -0.015 0.000 2.079 535 L HA -0.209 4.131 4.340 0.000 0.000 0.210 535 L C 2.400 179.339 176.870 0.115 0.000 1.081 535 L CA 0.554 55.423 54.840 0.050 0.000 0.752 535 L CB -0.429 41.662 42.059 0.053 0.000 0.896 535 L HN 0.263 nan 8.230 nan 0.000 0.433 536 L N 0.005 121.280 121.223 0.087 0.000 2.156 536 L HA -0.180 4.160 4.340 0.000 0.000 0.208 536 L C 1.905 178.795 176.870 0.034 0.000 1.095 536 L CA 1.799 56.677 54.840 0.063 0.000 0.770 536 L CB -0.516 41.566 42.059 0.038 0.000 0.914 536 L HN 0.152 nan 8.230 nan 0.000 0.439 537 D N -0.573 119.855 120.400 0.046 0.000 2.097 537 D HA -0.210 4.431 4.640 0.000 0.000 0.195 537 D C 2.026 178.413 176.300 0.144 0.000 0.989 537 D CA 1.455 55.490 54.000 0.058 0.000 0.827 537 D CB 0.066 40.944 40.800 0.130 0.000 0.966 537 D HN 0.488 nan 8.370 nan 0.000 0.456 538 E N -0.513 119.800 120.200 0.188 0.000 2.077 538 E HA -0.145 4.205 4.350 0.000 0.000 0.193 538 E C 2.275 178.968 176.600 0.156 0.000 0.989 538 E CA 0.778 57.310 56.400 0.220 0.000 0.800 538 E CB 0.078 29.889 29.700 0.184 0.000 0.746 538 E HN 0.165 nan 8.360 nan 0.000 0.452 539 V N 1.423 121.402 119.914 0.107 0.000 2.343 539 V HA -0.257 3.864 4.120 0.000 0.000 0.247 539 V C 2.256 178.356 176.094 0.010 0.000 1.051 539 V CA 1.477 63.816 62.300 0.064 0.000 1.036 539 V CB -0.370 31.482 31.823 0.047 0.000 0.654 539 V HN 0.288 nan 8.190 nan 0.000 0.451 540 L N -0.928 120.260 121.223 -0.058 0.000 2.201 540 L HA -0.131 4.209 4.340 0.000 0.000 0.212 540 L C 2.375 179.140 176.870 -0.175 0.000 1.105 540 L CA 1.104 55.853 54.840 -0.151 0.000 0.775 540 L CB -0.687 41.221 42.059 -0.253 0.000 0.913 540 L HN 0.443 nan 8.230 nan 0.000 0.440 541 H N -0.988 118.103 119.070 0.034 0.000 2.551 541 H HA 0.027 4.583 4.556 0.000 0.000 0.266 541 H C 1.879 177.225 175.328 0.029 0.000 0.977 541 H CA 1.388 57.455 56.048 0.032 0.000 1.163 541 H CB 0.109 29.894 29.762 0.038 0.000 1.381 541 H HN 0.370 nan 8.280 nan 0.000 0.581 542 T N -2.203 112.420 114.554 0.116 0.000 3.105 542 T HA 0.157 4.507 4.350 0.000 0.000 0.253 542 T C 0.813 175.541 174.700 0.047 0.000 1.047 542 T CA -0.337 61.810 62.100 0.079 0.000 0.944 542 T CB 0.013 68.924 68.868 0.071 0.000 1.016 542 T HN -0.120 nan 8.240 nan 0.000 0.544 543 M N 3.595 123.216 119.600 0.035 0.000 2.250 543 M HA 0.358 4.838 4.480 0.000 0.000 0.344 543 M C -2.317 173.997 176.300 0.024 0.000 1.150 543 M CA -2.926 52.384 55.300 0.017 0.000 1.147 543 M CB 0.418 33.017 32.600 -0.002 0.000 1.498 543 M HN 0.010 nan 8.290 nan 0.000 0.461 544 P HA 0.127 nan 4.420 nan 0.000 0.262 544 P C -0.409 176.902 177.300 0.019 0.000 1.199 544 P CA -0.231 62.880 63.100 0.018 0.000 0.763 544 P CB -0.097 31.610 31.700 0.012 0.000 0.790 545 I N 2.552 123.137 120.570 0.024 0.000 2.948 545 I HA -0.085 4.085 4.170 0.000 0.000 0.303 545 I C 1.332 177.460 176.117 0.017 0.000 1.224 545 I CA 0.549 61.864 61.300 0.025 0.000 1.442 545 I CB -0.232 37.784 38.000 0.027 0.000 1.328 545 I HN 0.402 nan 8.210 nan 0.000 0.578 546 A N 4.732 127.561 122.820 0.016 0.000 2.444 546 A HA 0.250 4.570 4.320 0.000 0.000 0.287 546 A C -0.171 177.420 177.584 0.011 0.000 1.195 546 A CA -0.177 51.867 52.037 0.012 0.000 0.858 546 A CB -0.487 18.520 19.000 0.010 0.000 1.117 546 A HN 0.694 nan 8.150 nan 0.000 0.521 547 D N 3.760 124.166 120.400 0.010 0.000 2.381 547 D HA 0.464 5.104 4.640 0.000 0.000 0.235 547 D C -2.198 174.106 176.300 0.007 0.000 1.068 547 D CA -1.356 52.649 54.000 0.009 0.000 0.832 547 D CB 1.377 42.182 40.800 0.009 0.000 1.101 547 D HN 0.355 nan 8.370 nan 0.000 0.515 548 P HA 0.051 nan 4.420 nan 0.000 0.267 548 P C -0.957 176.346 177.300 0.005 0.000 1.209 548 P CA -0.190 62.914 63.100 0.006 0.000 0.763 548 P CB 0.652 32.355 31.700 0.006 0.000 0.816 549 Q N 5.071 124.874 119.800 0.005 0.000 2.316 549 Q HA 0.430 4.771 4.340 0.000 0.000 0.264 549 Q C -2.673 173.329 176.000 0.004 0.000 0.987 549 Q CA -2.528 53.277 55.803 0.004 0.000 0.852 549 Q CB 2.039 30.779 28.738 0.004 0.000 1.287 549 Q HN 0.312 nan 8.270 nan 0.000 0.448 550 P HA 0.018 nan 4.420 nan 0.000 0.271 550 P C 0.776 178.078 177.300 0.003 0.000 1.216 550 P CA -0.157 62.945 63.100 0.003 0.000 0.771 550 P CB 1.269 32.971 31.700 0.003 0.000 0.864 551 L N 0.836 122.061 121.223 0.003 0.000 1.971 551 L HA -0.201 4.139 4.340 0.000 0.000 0.215 551 L C 0.675 177.546 176.870 0.002 0.000 1.072 551 L CA 1.586 56.428 54.840 0.002 0.000 0.758 551 L CB -0.920 41.141 42.059 0.002 0.000 0.889 551 L HN 0.415 nan 8.230 nan 0.000 0.433 552 D N 0.000 120.401 120.400 0.002 0.000 6.856 552 D HA 0.000 4.640 4.640 0.000 0.000 0.175 552 D CA 0.000 54.001 54.000 0.002 0.000 0.868 552 D CB 0.000 40.801 40.800 0.002 0.000 0.688 552 D HN 0.000 nan 8.370 nan 0.000 0.683