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 1mr1_1_B DATA FIRST_RESID 319 DATA SEQUENCE APEYWCSIAY FEMDVQVGET FKVPSSCPIV TVDGYVDPSG GDRFCLGQLS DATA SEQUENCE NVHRTEAIER ARLHIGKGVQ LECKGEGDVW VRCLSDHAVF VQSYYLDREA DATA SEQUENCE GRAPGDAVHK IYPSAYIKVF DLRQCHRQMQ QQAAXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXVDDLRRL CILRMSFVKG WGPDYPRQSI DATA SEQUENCE KETPCWIEIH LHRALQLLDE VLHTMPIADP QP 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 319 A HA 0.000 nan 4.320 nan 0.000 0.244 319 A C 0.000 177.628 177.584 0.074 0.000 1.274 319 A CA 0.000 52.070 52.037 0.055 0.000 0.836 319 A CB 0.000 19.034 19.000 0.057 0.000 0.831 320 P HA 0.360 nan 4.420 nan 0.000 0.271 320 P C 0.540 177.926 177.300 0.144 0.000 1.233 320 P CA 0.212 63.407 63.100 0.158 0.000 0.764 320 P CB 1.172 33.011 31.700 0.233 0.000 0.825 321 E N 2.347 122.622 120.200 0.126 0.000 2.086 321 E HA -0.208 4.143 4.350 0.000 0.000 0.200 321 E C -0.352 176.159 176.600 -0.148 0.000 1.012 321 E CA 1.394 57.789 56.400 -0.008 0.000 0.812 321 E CB -0.002 29.742 29.700 0.073 0.000 0.743 321 E HN 0.480 nan 8.360 nan 0.000 0.453 322 Y N -1.278 119.136 120.300 0.191 0.000 2.485 322 Y HA 0.149 4.699 4.550 0.000 0.000 0.345 322 Y C 0.556 176.574 175.900 0.197 0.000 0.998 322 Y CA -1.065 57.128 58.100 0.155 0.000 1.059 322 Y CB 0.879 39.377 38.460 0.064 0.000 1.234 322 Y HN 0.147 nan 8.280 nan 0.000 0.461 323 W N 0.977 122.333 121.300 0.094 0.000 2.863 323 W HA 0.325 4.985 4.660 0.000 0.000 0.258 323 W C -0.195 176.209 176.519 -0.193 0.000 1.298 323 W CA -0.102 57.255 57.345 0.020 0.000 1.451 323 W CB -0.581 28.898 29.460 0.032 0.000 1.107 323 W HN 0.562 nan 8.180 nan 0.000 0.641 324 C N 1.276 119.975 119.300 -1.001 0.000 3.292 324 C HA 0.714 5.174 4.460 0.000 0.000 0.338 324 C C -0.399 174.010 174.990 -0.970 0.000 1.323 324 C CA -0.450 57.870 59.018 -1.163 0.000 1.232 324 C CB 1.383 28.534 27.740 -0.982 0.000 1.517 324 C HN 0.306 nan 8.230 nan 0.000 0.470 325 S N 1.164 116.566 115.700 -0.497 0.000 2.521 325 S HA 0.828 5.298 4.470 0.000 0.000 0.295 325 S C -1.078 173.535 174.600 0.022 0.000 1.098 325 S CA -0.563 57.553 58.200 -0.140 0.000 0.999 325 S CB 1.074 64.340 63.200 0.109 0.000 1.034 325 S HN 0.887 nan 8.310 nan 0.000 0.483 326 I N 2.209 122.807 120.570 0.046 0.000 2.389 326 I HA 0.608 4.778 4.170 0.000 0.000 0.288 326 I C -0.014 176.222 176.117 0.199 0.000 0.999 326 I CA -0.888 60.501 61.300 0.147 0.000 1.129 326 I CB 1.726 39.856 38.000 0.218 0.000 1.288 326 I HN 0.881 nan 8.210 nan 0.000 0.444 327 A N 6.293 129.225 122.820 0.186 0.000 2.271 327 A HA 0.545 4.866 4.320 0.000 0.000 0.317 327 A C -1.246 176.264 177.584 -0.123 0.000 1.245 327 A CA -0.366 51.685 52.037 0.025 0.000 0.857 327 A CB 0.621 19.679 19.000 0.097 0.000 1.175 327 A HN 0.607 nan 8.150 nan 0.000 0.512 328 Y N 2.708 122.752 120.300 -0.427 0.000 2.323 328 Y HA 0.723 5.273 4.550 0.000 0.000 0.331 328 Y C -1.546 173.797 175.900 -0.928 0.000 1.092 328 Y CA -1.628 56.179 58.100 -0.488 0.000 1.150 328 Y CB 0.723 38.993 38.460 -0.317 0.000 1.200 328 Y HN 0.521 nan 8.280 nan 0.000 0.472 329 F N 2.722 122.074 119.950 -0.998 0.000 2.588 329 F HA 0.481 5.008 4.527 0.000 0.000 0.310 329 F C -0.693 174.639 175.800 -0.780 0.000 1.082 329 F CA -1.080 56.336 58.000 -0.972 0.000 0.929 329 F CB 2.142 40.580 39.000 -0.937 0.000 1.254 329 F HN 0.381 nan 8.300 nan 0.000 0.455 330 E N 3.746 123.794 120.200 -0.253 0.000 2.331 330 E HA 0.402 4.753 4.350 0.000 0.000 0.243 330 E C -1.105 175.571 176.600 0.127 0.000 0.925 330 E CA -0.716 55.659 56.400 -0.042 0.000 0.760 330 E CB 1.211 30.837 29.700 -0.124 0.000 1.254 330 E HN 0.546 nan 8.360 nan 0.000 0.419 331 M N 3.686 123.439 119.600 0.255 0.000 3.948 331 M HA -0.212 4.268 4.480 0.000 0.000 0.158 331 M C 0.566 176.989 176.300 0.205 0.000 1.516 331 M CA 1.180 56.589 55.300 0.181 0.000 1.066 331 M CB -1.629 31.027 32.600 0.093 0.000 1.338 331 M HN 0.975 nan 8.290 nan 0.000 0.295 332 D N -0.706 119.861 120.400 0.279 0.000 2.911 332 D HA -0.225 4.415 4.640 0.000 0.000 0.201 332 D C -0.513 175.953 176.300 0.278 0.000 1.109 332 D CA 1.876 56.012 54.000 0.227 0.000 0.986 332 D CB -0.850 40.004 40.800 0.090 0.000 1.078 332 D HN 0.484 nan 8.370 nan 0.000 0.384 333 V N 1.389 121.455 119.914 0.254 0.000 2.370 333 V HA 0.208 4.329 4.120 0.000 0.000 0.279 333 V C 0.718 176.865 176.094 0.088 0.000 1.029 333 V CA -0.454 61.955 62.300 0.182 0.000 0.870 333 V CB 1.259 33.171 31.823 0.148 0.000 0.984 333 V HN 0.285 nan 8.190 nan 0.000 0.451 334 Q N 4.347 124.160 119.800 0.021 0.000 2.281 334 Q HA 0.341 4.681 4.340 0.000 0.000 0.267 334 Q C -0.876 174.904 176.000 -0.367 0.000 1.053 334 Q CA -0.186 55.353 55.803 -0.439 0.000 0.905 334 Q CB 1.046 29.492 28.738 -0.487 0.000 1.195 334 Q HN 0.621 nan 8.270 nan 0.000 0.398 335 V N 4.345 123.963 119.914 -0.493 0.000 2.617 335 V HA 0.674 4.794 4.120 0.000 0.000 0.298 335 V C 0.773 176.787 176.094 -0.134 0.000 1.048 335 V CA 0.376 62.497 62.300 -0.298 0.000 0.964 335 V CB 0.892 32.500 31.823 -0.359 0.000 1.004 335 V HN 1.125 nan 8.190 nan 0.000 0.466 336 G N 4.394 113.179 108.800 -0.026 0.000 2.877 336 G HA2 -0.119 3.841 3.960 0.000 0.000 0.279 336 G HA3 -0.119 3.841 3.960 0.000 0.000 0.279 336 G C -0.740 174.168 174.900 0.013 0.000 1.431 336 G CA -0.394 44.744 45.100 0.063 0.000 0.883 336 G HN 0.813 nan 8.290 nan 0.000 0.547 337 E N -0.180 120.047 120.200 0.044 0.000 2.204 337 E HA 0.616 4.966 4.350 0.000 0.000 0.276 337 E C 0.689 177.274 176.600 -0.026 0.000 0.974 337 E CA -0.408 55.979 56.400 -0.022 0.000 0.815 337 E CB 0.964 30.640 29.700 -0.040 0.000 1.119 337 E HN 0.630 nan 8.360 nan 0.000 0.393 338 T N 1.978 116.489 114.554 -0.072 0.000 2.923 338 T HA -0.059 4.291 4.350 0.000 0.000 0.320 338 T C -0.551 174.050 174.700 -0.165 0.000 1.074 338 T CA 0.590 62.643 62.100 -0.079 0.000 1.131 338 T CB -0.085 68.732 68.868 -0.085 0.000 1.058 338 T HN 0.311 nan 8.240 nan 0.000 0.535 339 F N 2.882 122.577 119.950 -0.426 0.000 2.426 339 F HA 0.453 4.980 4.527 0.000 0.000 0.348 339 F C 0.084 175.623 175.800 -0.434 0.000 1.124 339 F CA -1.024 56.600 58.000 -0.626 0.000 1.008 339 F CB 0.972 39.120 39.000 -1.421 0.000 1.139 339 F HN 0.329 nan 8.300 nan 0.000 0.452 340 K N 5.500 125.451 120.400 -0.747 0.000 2.240 340 K HA 0.490 4.810 4.320 0.000 0.000 0.271 340 K C -1.137 175.257 176.600 -0.343 0.000 1.018 340 K CA -0.791 55.137 56.287 -0.598 0.000 0.874 340 K CB 1.777 33.637 32.500 -1.066 0.000 1.098 340 K HN 0.394 nan 8.250 nan 0.000 0.458 341 V N 5.769 125.627 119.914 -0.094 0.000 2.353 341 V HA 0.150 4.271 4.120 0.000 0.000 0.264 341 V C -2.200 174.047 176.094 0.255 0.000 1.049 341 V CA -2.225 60.112 62.300 0.063 0.000 0.896 341 V CB 0.434 32.069 31.823 -0.314 0.000 1.025 341 V HN 0.622 nan 8.190 nan 0.000 0.475 342 P HA 0.057 nan 4.420 nan 0.000 0.262 342 P C 1.069 178.480 177.300 0.186 0.000 1.182 342 P CA 0.462 63.551 63.100 -0.019 0.000 0.761 342 P CB 0.664 32.344 31.700 -0.034 0.000 0.795 343 S N 2.270 118.031 115.700 0.101 0.000 2.407 343 S HA -0.199 4.271 4.470 0.000 0.000 0.235 343 S C 1.957 176.620 174.600 0.105 0.000 1.036 343 S CA 2.059 60.381 58.200 0.203 0.000 1.013 343 S CB -0.725 62.525 63.200 0.084 0.000 0.820 343 S HN 0.704 nan 8.310 nan 0.000 0.476 344 S N -0.038 115.690 115.700 0.046 0.000 2.370 344 S HA -0.091 4.379 4.470 0.000 0.000 0.226 344 S C 0.947 175.579 174.600 0.053 0.000 1.033 344 S CA 0.736 58.951 58.200 0.025 0.000 1.011 344 S CB -0.885 62.318 63.200 0.005 0.000 0.852 344 S HN 0.505 nan 8.310 nan 0.000 0.457 345 C N 3.951 123.330 119.300 0.132 0.000 2.349 345 C HA 0.485 4.945 4.460 0.000 0.000 0.348 345 C C -1.266 173.847 174.990 0.205 0.000 1.223 345 C CA -1.203 57.921 59.018 0.176 0.000 1.746 345 C CB 0.411 28.299 27.740 0.247 0.000 2.360 345 C HN 0.452 nan 8.230 nan 0.000 0.533 346 P HA 0.117 nan 4.420 nan 0.000 0.222 346 P C 0.050 177.304 177.300 -0.077 0.000 1.157 346 P CA 1.009 63.982 63.100 -0.212 0.000 0.816 346 P CB 0.312 31.900 31.700 -0.186 0.000 0.813 347 I N -0.414 120.222 120.570 0.109 0.000 2.433 347 I HA 0.347 4.517 4.170 0.000 0.000 0.292 347 I C -0.699 175.579 176.117 0.268 0.000 1.001 347 I CA -0.999 60.416 61.300 0.193 0.000 1.119 347 I CB 2.733 40.803 38.000 0.117 0.000 1.289 347 I HN -0.311 nan 8.210 nan 0.000 0.438 348 V N 5.541 125.653 119.914 0.329 0.000 2.735 348 V HA 0.569 4.689 4.120 0.000 0.000 0.310 348 V C -0.364 175.843 176.094 0.189 0.000 1.061 348 V CA 0.002 62.458 62.300 0.260 0.000 0.913 348 V CB 2.446 34.439 31.823 0.283 0.000 1.005 348 V HN 0.780 nan 8.190 nan 0.000 0.428 349 T N 5.602 120.233 114.554 0.129 0.000 2.794 349 T HA 0.626 4.976 4.350 0.000 0.000 0.280 349 T C -0.713 174.018 174.700 0.052 0.000 0.987 349 T CA -0.293 61.870 62.100 0.107 0.000 0.993 349 T CB 1.408 70.335 68.868 0.098 0.000 0.939 349 T HN 0.574 nan 8.240 nan 0.000 0.449 350 V N 4.693 124.640 119.914 0.054 0.000 2.407 350 V HA 0.552 4.673 4.120 0.000 0.000 0.291 350 V C -0.629 175.401 176.094 -0.107 0.000 1.018 350 V CA -0.851 61.405 62.300 -0.073 0.000 0.842 350 V CB 1.275 33.105 31.823 0.013 0.000 0.996 350 V HN 1.070 nan 8.190 nan 0.000 0.426 351 D N 2.939 123.193 120.400 -0.244 0.000 2.812 351 D HA 0.572 5.212 4.640 0.000 0.000 0.318 351 D C 0.261 176.301 176.300 -0.433 0.000 1.234 351 D CA -0.365 53.474 54.000 -0.269 0.000 0.989 351 D CB 1.545 42.323 40.800 -0.037 0.000 1.442 351 D HN 0.510 nan 8.370 nan 0.000 0.537 352 G N -0.591 107.905 108.800 -0.507 0.000 4.699 352 G HA2 0.456 4.417 3.960 0.000 0.000 0.308 352 G HA3 0.456 4.417 3.960 0.000 0.000 0.308 352 G C -1.276 173.303 174.900 -0.535 0.000 1.399 352 G CA -0.244 44.555 45.100 -0.503 0.000 1.221 352 G HN 0.181 nan 8.290 nan 0.000 0.596 353 Y N -0.561 119.668 120.300 -0.119 0.000 2.686 353 Y HA 0.540 5.090 4.550 0.000 0.000 0.330 353 Y C 0.274 176.140 175.900 -0.056 0.000 1.082 353 Y CA -1.468 56.591 58.100 -0.068 0.000 1.158 353 Y CB 2.137 40.569 38.460 -0.047 0.000 1.333 353 Y HN 0.136 nan 8.280 nan 0.000 0.519 354 V N -0.009 120.019 119.914 0.191 0.000 2.240 354 V HA 0.575 4.695 4.120 0.000 0.000 0.265 354 V C -0.919 175.215 176.094 0.066 0.000 1.073 354 V CA -0.330 62.024 62.300 0.090 0.000 0.857 354 V CB 0.480 32.343 31.823 0.068 0.000 1.114 354 V HN 0.808 nan 8.190 nan 0.000 0.469 355 D N 4.493 124.932 120.400 0.065 0.000 3.362 355 D HA 0.024 4.664 4.640 0.000 0.000 0.146 355 D C -3.047 173.296 176.300 0.071 0.000 1.058 355 D CA -0.220 53.812 54.000 0.054 0.000 1.815 355 D CB 1.299 42.117 40.800 0.030 0.000 0.821 355 D HN 0.490 nan 8.370 nan 0.000 0.843 356 P HA 0.147 nan 4.420 nan 0.000 0.267 356 P C 0.785 178.170 177.300 0.142 0.000 1.328 356 P CA -0.132 63.047 63.100 0.132 0.000 0.990 356 P CB 0.826 32.626 31.700 0.168 0.000 1.168 357 S N 2.922 118.703 115.700 0.135 0.000 2.537 357 S HA -0.016 4.454 4.470 0.000 0.000 0.240 357 S C 1.984 176.693 174.600 0.181 0.000 0.981 357 S CA 0.920 59.198 58.200 0.130 0.000 0.948 357 S CB -0.803 62.463 63.200 0.111 0.000 0.759 357 S HN 0.753 nan 8.310 nan 0.000 0.531 358 G N 0.585 109.560 108.800 0.292 0.000 2.230 358 G HA2 -0.339 3.622 3.960 0.000 0.000 0.270 358 G HA3 -0.339 3.622 3.960 0.000 0.000 0.270 358 G C 0.738 175.830 174.900 0.320 0.000 0.987 358 G CA 0.889 46.218 45.100 0.382 0.000 0.664 358 G HN 0.695 nan 8.290 nan 0.000 0.539 359 G N -0.239 108.747 108.800 0.309 0.000 2.881 359 G HA2 0.325 4.286 3.960 0.000 0.000 0.198 359 G HA3 0.325 4.286 3.960 0.000 0.000 0.198 359 G C 1.008 176.088 174.900 0.300 0.000 1.081 359 G CA 1.279 46.524 45.100 0.242 0.000 0.787 359 G HN 0.641 nan 8.290 nan 0.000 0.622 360 D N -1.056 119.488 120.400 0.240 0.000 2.500 360 D HA 0.147 4.787 4.640 0.000 0.000 0.217 360 D C 0.696 177.090 176.300 0.156 0.000 1.159 360 D CA -0.243 53.877 54.000 0.201 0.000 0.828 360 D CB 0.914 41.799 40.800 0.142 0.000 1.039 360 D HN 0.212 nan 8.370 nan 0.000 0.512 361 R N 0.494 121.082 120.500 0.148 0.000 2.502 361 R HA 0.310 4.650 4.340 0.000 0.000 0.298 361 R C -1.747 174.566 176.300 0.021 0.000 1.018 361 R CA -0.627 55.519 56.100 0.076 0.000 0.899 361 R CB 1.284 31.636 30.300 0.086 0.000 1.181 361 R HN -0.016 nan 8.270 nan 0.000 0.444 362 F N 5.865 125.571 119.950 -0.406 0.000 2.303 362 F HA 0.317 4.844 4.527 0.000 0.000 0.368 362 F C -0.631 174.977 175.800 -0.319 0.000 1.105 362 F CA -0.884 56.727 58.000 -0.649 0.000 1.153 362 F CB 0.556 38.915 39.000 -1.068 0.000 1.362 362 F HN 0.448 nan 8.300 nan 0.000 0.511 363 C N 7.561 126.873 119.300 0.021 0.000 2.227 363 C HA 0.163 4.624 4.460 0.000 0.000 0.333 363 C C 1.427 176.265 174.990 -0.254 0.000 1.145 363 C CA -0.670 58.276 59.018 -0.120 0.000 1.643 363 C CB -0.402 27.348 27.740 0.018 0.000 2.185 363 C HN 0.856 nan 8.230 nan 0.000 0.497 364 L N 2.983 123.881 121.223 -0.541 0.000 2.376 364 L HA 0.094 4.435 4.340 0.000 0.000 0.219 364 L C 2.457 179.129 176.870 -0.330 0.000 1.133 364 L CA 1.223 55.694 54.840 -0.614 0.000 0.816 364 L CB -0.820 40.583 42.059 -1.093 0.000 0.933 364 L HN 0.846 nan 8.230 nan 0.000 0.449 365 G N -1.352 107.294 108.800 -0.257 0.000 3.186 365 G HA2 -0.065 3.895 3.960 0.000 0.000 0.214 365 G HA3 -0.065 3.895 3.960 0.000 0.000 0.214 365 G C 1.284 176.143 174.900 -0.069 0.000 1.222 365 G CA 0.169 45.176 45.100 -0.155 0.000 0.921 365 G HN 0.364 nan 8.290 nan 0.000 0.504 366 Q N -0.999 118.768 119.800 -0.054 0.000 2.313 366 Q HA 0.292 4.632 4.340 0.000 0.000 0.263 366 Q C 1.000 177.002 176.000 0.004 0.000 0.820 366 Q CA -0.234 55.565 55.803 -0.007 0.000 0.974 366 Q CB 0.235 28.984 28.738 0.019 0.000 1.156 366 Q HN 0.377 nan 8.270 nan 0.000 0.517 367 L N 1.228 122.453 121.223 0.004 0.000 2.485 367 L HA 0.227 4.567 4.340 0.000 0.000 0.275 367 L C 0.056 176.938 176.870 0.020 0.000 1.207 367 L CA -0.048 54.812 54.840 0.033 0.000 0.855 367 L CB 0.835 42.944 42.059 0.083 0.000 1.114 367 L HN 0.018 nan 8.230 nan 0.000 0.485 368 S N 1.428 117.132 115.700 0.006 0.000 2.704 368 S HA 0.628 5.098 4.470 0.000 0.000 0.305 368 S C -0.702 173.876 174.600 -0.036 0.000 1.107 368 S CA -0.760 57.433 58.200 -0.011 0.000 0.993 368 S CB 1.864 65.055 63.200 -0.016 0.000 1.110 368 S HN 0.699 nan 8.310 nan 0.000 0.534 369 N N -0.354 118.318 118.700 -0.046 0.000 2.666 369 N HA 0.133 4.874 4.740 0.000 0.000 0.260 369 N C 0.162 175.630 175.510 -0.069 0.000 1.077 369 N CA -0.433 52.565 53.050 -0.087 0.000 1.026 369 N CB 0.851 39.287 38.487 -0.084 0.000 1.653 369 N HN 0.280 nan 8.380 nan 0.000 0.533 370 V N 0.877 120.718 119.914 -0.121 0.000 2.515 370 V HA -0.029 4.091 4.120 0.000 0.000 0.250 370 V C 1.241 177.390 176.094 0.090 0.000 1.058 370 V CA 1.517 63.794 62.300 -0.038 0.000 1.064 370 V CB -0.983 30.809 31.823 -0.052 0.000 0.675 370 V HN 0.761 nan 8.190 nan 0.000 0.461 371 H N 0.241 119.304 119.070 -0.011 0.000 2.553 371 H HA 0.235 4.791 4.556 0.000 0.000 0.269 371 H C 1.250 176.574 175.328 -0.008 0.000 1.011 371 H CA -0.360 55.683 56.048 -0.008 0.000 1.150 371 H CB 0.097 29.855 29.762 -0.006 0.000 1.339 371 H HN 0.390 nan 8.280 nan 0.000 0.604 372 R N 2.348 122.904 120.500 0.093 0.000 2.438 372 R HA 0.049 4.389 4.340 0.000 0.000 0.287 372 R C 0.203 176.526 176.300 0.038 0.000 1.077 372 R CA 0.001 56.131 56.100 0.050 0.000 1.034 372 R CB 0.697 31.011 30.300 0.023 0.000 0.993 372 R HN 0.187 nan 8.270 nan 0.000 0.459 373 T N -0.483 114.088 114.554 0.028 0.000 2.937 373 T HA 0.150 4.500 4.350 0.000 0.000 0.283 373 T C 1.151 175.853 174.700 0.005 0.000 1.012 373 T CA -0.408 61.701 62.100 0.015 0.000 0.997 373 T CB 1.502 70.377 68.868 0.011 0.000 1.136 373 T HN 0.739 nan 8.240 nan 0.000 0.551 374 E N 0.986 121.185 120.200 -0.002 0.000 2.072 374 E HA -0.016 4.334 4.350 0.000 0.000 0.191 374 E C 2.209 178.797 176.600 -0.021 0.000 0.985 374 E CA 1.033 57.426 56.400 -0.012 0.000 0.801 374 E CB -0.735 28.958 29.700 -0.012 0.000 0.750 374 E HN 0.705 nan 8.360 nan 0.000 0.452 375 A N 1.092 123.902 122.820 -0.015 0.000 2.076 375 A HA -0.112 4.209 4.320 0.000 0.000 0.220 375 A C 2.163 179.736 177.584 -0.019 0.000 1.160 375 A CA 1.349 53.374 52.037 -0.020 0.000 0.653 375 A CB -0.588 18.406 19.000 -0.010 0.000 0.801 375 A HN 0.395 nan 8.150 nan 0.000 0.455 376 I N -1.496 119.070 120.570 -0.006 0.000 2.731 376 I HA -0.092 4.078 4.170 0.000 0.000 0.260 376 I C 2.240 178.352 176.117 -0.009 0.000 1.138 376 I CA 0.565 61.870 61.300 0.009 0.000 1.461 376 I CB -0.394 37.625 38.000 0.031 0.000 1.128 376 I HN 0.346 nan 8.210 nan 0.000 0.438 377 E N 1.233 121.422 120.200 -0.019 0.000 2.070 377 E HA -0.269 4.082 4.350 0.000 0.000 0.197 377 E C 2.251 178.811 176.600 -0.066 0.000 1.004 377 E CA 1.311 57.692 56.400 -0.032 0.000 0.805 377 E CB -0.158 29.525 29.700 -0.028 0.000 0.744 377 E HN 0.367 nan 8.360 nan 0.000 0.451 378 R N 0.372 120.818 120.500 -0.091 0.000 2.094 378 R HA -0.197 4.143 4.340 0.000 0.000 0.239 378 R C 2.470 178.624 176.300 -0.244 0.000 1.137 378 R CA 1.365 57.357 56.100 -0.180 0.000 0.943 378 R CB -0.464 29.729 30.300 -0.179 0.000 0.850 378 R HN 0.164 nan 8.270 nan 0.000 0.433 379 A N 1.256 123.991 122.820 -0.142 0.000 1.884 379 A HA -0.267 4.053 4.320 0.000 0.000 0.219 379 A C 2.137 179.701 177.584 -0.033 0.000 1.197 379 A CA 1.933 53.925 52.037 -0.075 0.000 0.637 379 A CB -0.594 18.417 19.000 0.018 0.000 0.827 379 A HN 0.307 nan 8.150 nan 0.000 0.450 380 R N -1.144 119.334 120.500 -0.036 0.000 2.103 380 R HA -0.125 4.215 4.340 0.000 0.000 0.242 380 R C 1.775 178.028 176.300 -0.078 0.000 1.142 380 R CA 1.378 57.436 56.100 -0.070 0.000 0.960 380 R CB -0.540 29.718 30.300 -0.070 0.000 0.858 380 R HN 0.384 nan 8.270 nan 0.000 0.439 381 L N 0.144 121.326 121.223 -0.069 0.000 2.353 381 L HA -0.154 4.187 4.340 0.000 0.000 0.220 381 L C 1.496 178.446 176.870 0.133 0.000 1.133 381 L CA 1.718 56.545 54.840 -0.023 0.000 0.798 381 L CB -0.792 41.242 42.059 -0.042 0.000 0.922 381 L HN 0.322 nan 8.230 nan 0.000 0.445 382 H N -2.027 117.039 119.070 -0.007 0.000 2.622 382 H HA 0.137 4.693 4.556 0.000 0.000 0.269 382 H C 2.155 177.577 175.328 0.157 0.000 0.977 382 H CA 0.221 56.316 56.048 0.079 0.000 1.179 382 H CB 0.770 30.479 29.762 -0.089 0.000 1.458 382 H HN 0.357 nan 8.280 nan 0.000 0.531 383 I N -0.788 119.870 120.570 0.147 0.000 2.252 383 I HA 0.030 4.200 4.170 0.000 0.000 0.245 383 I C 1.636 177.786 176.117 0.056 0.000 1.102 383 I CA 1.269 62.642 61.300 0.122 0.000 1.385 383 I CB -0.115 37.784 38.000 -0.169 0.000 1.064 383 I HN 0.259 nan 8.210 nan 0.000 0.414 384 G N 1.801 110.546 108.800 -0.091 0.000 2.596 384 G HA2 -0.426 3.535 3.960 0.000 0.000 0.304 384 G HA3 -0.426 3.535 3.960 0.000 0.000 0.304 384 G C 0.848 175.631 174.900 -0.195 0.000 1.189 384 G CA 0.682 45.679 45.100 -0.171 0.000 0.986 384 G HN 0.502 nan 8.290 nan 0.000 0.548 385 K N 2.377 122.796 120.400 0.031 0.000 2.515 385 K HA 0.237 4.557 4.320 0.000 0.000 0.196 385 K C 2.043 178.715 176.600 0.121 0.000 1.038 385 K CA 1.159 57.540 56.287 0.157 0.000 0.967 385 K CB -0.529 32.074 32.500 0.172 0.000 0.780 385 K HN 1.559 nan 8.250 nan 0.000 0.483 386 G N 1.143 110.012 108.800 0.116 0.000 2.622 386 G HA2 -0.370 3.590 3.960 0.000 0.000 0.307 386 G HA3 -0.370 3.590 3.960 0.000 0.000 0.307 386 G C 0.079 175.138 174.900 0.264 0.000 1.226 386 G CA 0.587 45.844 45.100 0.261 0.000 0.997 386 G HN 0.366 nan 8.290 nan 0.000 0.551 387 V N -3.673 116.405 119.914 0.273 0.000 3.160 387 V HA 0.860 4.980 4.120 0.000 0.000 0.310 387 V C -0.465 175.738 176.094 0.181 0.000 1.181 387 V CA -0.671 61.746 62.300 0.196 0.000 1.047 387 V CB 1.969 33.881 31.823 0.149 0.000 1.068 387 V HN 0.976 nan 8.190 nan 0.000 0.441 388 Q N 1.438 121.351 119.800 0.189 0.000 2.341 388 Q HA 0.628 4.968 4.340 0.000 0.000 0.268 388 Q C -1.420 174.732 176.000 0.254 0.000 1.013 388 Q CA -0.462 55.464 55.803 0.205 0.000 0.798 388 Q CB 2.163 31.016 28.738 0.191 0.000 1.253 388 Q HN 0.713 nan 8.270 nan 0.000 0.457 389 L N 2.376 123.766 121.223 0.279 0.000 2.312 389 L HA 0.483 4.823 4.340 0.000 0.000 0.281 389 L C -0.092 177.035 176.870 0.429 0.000 1.070 389 L CA -0.210 54.844 54.840 0.358 0.000 0.805 389 L CB 1.274 43.546 42.059 0.356 0.000 1.174 389 L HN 0.597 nan 8.230 nan 0.000 0.434 390 E N 2.406 122.840 120.200 0.390 0.000 2.292 390 E HA 0.262 4.612 4.350 0.000 0.000 0.272 390 E C -1.760 174.800 176.600 -0.066 0.000 0.881 390 E CA -0.712 55.795 56.400 0.179 0.000 0.754 390 E CB 2.318 32.144 29.700 0.210 0.000 1.201 390 E HN 0.636 nan 8.360 nan 0.000 0.425 391 C N 4.965 123.923 119.300 -0.570 0.000 2.307 391 C HA 0.593 5.053 4.460 0.000 0.000 0.340 391 C C -0.562 174.228 174.990 -0.334 0.000 1.275 391 C CA -0.163 58.427 59.018 -0.714 0.000 1.811 391 C CB -0.793 26.020 27.740 -1.545 0.000 2.372 391 C HN 0.732 nan 8.230 nan 0.000 0.531 392 K N 3.672 123.986 120.400 -0.144 0.000 2.409 392 K HA 0.695 5.015 4.320 0.000 0.000 0.252 392 K C 0.650 177.232 176.600 -0.030 0.000 1.036 392 K CA 0.056 56.281 56.287 -0.102 0.000 0.871 392 K CB 1.474 33.908 32.500 -0.110 0.000 1.374 392 K HN 1.059 nan 8.250 nan 0.000 0.459 393 G N 1.142 109.927 108.800 -0.025 0.000 2.582 393 G HA2 -0.396 3.564 3.960 0.000 0.000 0.300 393 G HA3 -0.396 3.564 3.960 0.000 0.000 0.300 393 G C 0.691 175.594 174.900 0.004 0.000 1.300 393 G CA 0.935 46.038 45.100 0.004 0.000 0.959 393 G HN 0.836 nan 8.290 nan 0.000 0.548 394 E N 0.266 120.488 120.200 0.035 0.000 2.285 394 E HA 0.282 4.632 4.350 0.000 0.000 0.194 394 E C 1.626 178.275 176.600 0.080 0.000 0.997 394 E CA 1.181 57.609 56.400 0.047 0.000 0.845 394 E CB -0.301 29.434 29.700 0.059 0.000 0.782 394 E HN 1.464 nan 8.360 nan 0.000 0.491 395 G N 1.132 110.004 108.800 0.119 0.000 4.990 395 G HA2 0.005 3.965 3.960 0.000 0.000 0.221 395 G HA3 0.005 3.965 3.960 0.000 0.000 0.221 395 G C -1.306 173.776 174.900 0.303 0.000 0.986 395 G CA -0.570 44.639 45.100 0.182 0.000 1.002 395 G HN 0.057 nan 8.290 nan 0.000 0.531 396 D N 0.304 120.864 120.400 0.266 0.000 2.339 396 D HA 0.525 5.165 4.640 0.000 0.000 0.245 396 D C 0.283 176.805 176.300 0.370 0.000 1.115 396 D CA -0.049 54.179 54.000 0.381 0.000 0.917 396 D CB 2.299 43.241 40.800 0.237 0.000 1.192 396 D HN 0.046 nan 8.370 nan 0.000 0.428 397 V N 1.180 121.343 119.914 0.414 0.000 2.628 397 V HA 0.507 4.627 4.120 0.000 0.000 0.306 397 V C -0.888 175.381 176.094 0.292 0.000 1.045 397 V CA -0.838 61.679 62.300 0.361 0.000 0.905 397 V CB 1.336 33.348 31.823 0.315 0.000 0.997 397 V HN 0.513 nan 8.190 nan 0.000 0.436 398 W N 2.064 123.401 121.300 0.062 0.000 2.781 398 W HA 0.798 5.458 4.660 0.000 0.000 0.345 398 W C -0.730 175.816 176.519 0.045 0.000 1.085 398 W CA -0.677 56.645 57.345 -0.038 0.000 1.198 398 W CB 1.941 31.295 29.460 -0.176 0.000 1.423 398 W HN 0.296 nan 8.180 nan 0.000 0.532 399 V N 2.646 122.657 119.914 0.162 0.000 2.656 399 V HA 0.571 4.691 4.120 0.000 0.000 0.307 399 V C -0.713 175.548 176.094 0.278 0.000 1.051 399 V CA -1.312 61.106 62.300 0.198 0.000 0.893 399 V CB 1.972 33.854 31.823 0.099 0.000 0.999 399 V HN 0.482 nan 8.190 nan 0.000 0.426 400 R N 3.315 124.014 120.500 0.331 0.000 2.476 400 R HA 0.544 4.884 4.340 0.000 0.000 0.305 400 R C -1.076 175.346 176.300 0.202 0.000 0.965 400 R CA -0.374 55.938 56.100 0.353 0.000 0.867 400 R CB 1.379 31.904 30.300 0.375 0.000 1.176 400 R HN 0.749 nan 8.270 nan 0.000 0.447 401 C N 7.345 126.741 119.300 0.160 0.000 2.227 401 C HA 0.328 4.788 4.460 0.000 0.000 0.333 401 C C 1.207 176.259 174.990 0.103 0.000 1.145 401 C CA -0.577 58.506 59.018 0.107 0.000 1.643 401 C CB -1.088 26.693 27.740 0.069 0.000 2.185 401 C HN 0.965 nan 8.230 nan 0.000 0.497 402 L N 4.300 125.588 121.223 0.109 0.000 2.529 402 L HA 0.132 4.472 4.340 0.000 0.000 0.223 402 L C 1.640 178.557 176.870 0.080 0.000 1.113 402 L CA 0.206 55.102 54.840 0.093 0.000 0.861 402 L CB -0.421 41.701 42.059 0.105 0.000 1.012 402 L HN 0.689 nan 8.230 nan 0.000 0.461 403 S N -0.200 115.554 115.700 0.091 0.000 2.593 403 S HA 0.014 4.484 4.470 0.000 0.000 0.269 403 S C 0.787 175.382 174.600 -0.008 0.000 1.334 403 S CA -0.506 57.740 58.200 0.077 0.000 1.015 403 S CB 0.786 64.082 63.200 0.160 0.000 0.912 403 S HN 0.167 nan 8.310 nan 0.000 0.541 404 D N 0.798 121.129 120.400 -0.116 0.000 2.349 404 D HA 0.107 4.748 4.640 0.000 0.000 0.224 404 D C -0.199 175.799 176.300 -0.503 0.000 1.029 404 D CA 0.686 54.504 54.000 -0.303 0.000 0.879 404 D CB -0.090 40.463 40.800 -0.412 0.000 0.906 404 D HN 0.492 nan 8.370 nan 0.000 0.528 405 H N -0.070 119.001 119.070 0.002 0.000 2.609 405 H HA 0.508 5.064 4.556 0.000 0.000 0.344 405 H C 0.142 175.468 175.328 -0.004 0.000 1.040 405 H CA -1.062 54.989 56.048 0.005 0.000 1.216 405 H CB 1.583 31.380 29.762 0.057 0.000 1.529 405 H HN -0.109 nan 8.280 nan 0.000 0.519 406 A N 2.792 125.616 122.820 0.007 0.000 2.567 406 A HA 0.205 4.525 4.320 0.000 0.000 0.236 406 A C 0.177 177.684 177.584 -0.129 0.000 1.088 406 A CA 0.064 51.994 52.037 -0.178 0.000 0.776 406 A CB 0.159 18.870 19.000 -0.481 0.000 1.033 406 A HN 0.400 nan 8.150 nan 0.000 0.513 407 V N 1.008 120.760 119.914 -0.269 0.000 2.540 407 V HA 0.470 4.590 4.120 0.000 0.000 0.302 407 V C -1.005 174.873 176.094 -0.360 0.000 1.035 407 V CA -0.254 61.932 62.300 -0.190 0.000 0.873 407 V CB 1.445 33.163 31.823 -0.175 0.000 0.992 407 V HN 0.645 nan 8.190 nan 0.000 0.428 408 F N 3.530 123.468 119.950 -0.021 0.000 2.404 408 F HA 0.637 5.164 4.527 0.000 0.000 0.354 408 F C 0.162 176.008 175.800 0.077 0.000 1.122 408 F CA -0.572 57.392 58.000 -0.061 0.000 1.080 408 F CB 1.679 40.554 39.000 -0.208 0.000 1.131 408 F HN 0.149 nan 8.300 nan 0.000 0.471 409 V N 3.366 123.365 119.914 0.143 0.000 2.715 409 V HA 0.415 4.535 4.120 0.000 0.000 0.310 409 V C -0.525 175.739 176.094 0.282 0.000 1.054 409 V CA -0.859 61.577 62.300 0.228 0.000 0.928 409 V CB 1.887 33.784 31.823 0.123 0.000 1.007 409 V HN 0.521 nan 8.190 nan 0.000 0.437 410 Q N 3.167 123.159 119.800 0.320 0.000 2.394 410 Q HA 0.504 4.844 4.340 0.000 0.000 0.259 410 Q C -0.751 175.318 176.000 0.116 0.000 1.021 410 Q CA -0.068 55.880 55.803 0.242 0.000 0.805 410 Q CB 1.575 30.478 28.738 0.275 0.000 1.226 410 Q HN 0.919 nan 8.270 nan 0.000 0.476 411 S N 3.616 119.368 115.700 0.087 0.000 2.668 411 S HA 0.316 4.786 4.470 0.000 0.000 0.277 411 S C -0.035 174.580 174.600 0.024 0.000 1.170 411 S CA -0.481 57.745 58.200 0.043 0.000 0.994 411 S CB 0.490 63.735 63.200 0.076 0.000 1.051 411 S HN 0.472 nan 8.310 nan 0.000 0.484 412 Y N 2.427 122.818 120.300 0.151 0.000 2.315 412 Y HA -0.096 4.454 4.550 0.000 0.000 0.288 412 Y C 2.024 177.962 175.900 0.063 0.000 1.154 412 Y CA 1.895 60.061 58.100 0.109 0.000 1.229 412 Y CB -0.593 37.936 38.460 0.115 0.000 0.980 412 Y HN 0.954 nan 8.280 nan 0.000 0.540 413 Y N -0.138 120.219 120.300 0.095 0.000 2.242 413 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 413 Y C 1.804 177.637 175.900 -0.112 0.000 1.137 413 Y CA 1.191 59.269 58.100 -0.036 0.000 1.181 413 Y CB -0.557 37.846 38.460 -0.095 0.000 0.989 413 Y HN 0.072 nan 8.280 nan 0.000 0.527 414 L N -0.454 120.483 121.223 -0.476 0.000 2.131 414 L HA -0.132 4.208 4.340 0.000 0.000 0.206 414 L C 2.158 178.751 176.870 -0.463 0.000 1.087 414 L CA 1.083 55.470 54.840 -0.755 0.000 0.767 414 L CB -0.581 40.799 42.059 -1.132 0.000 0.917 414 L HN 0.078 nan 8.230 nan 0.000 0.441 415 D N 0.213 120.513 120.400 -0.166 0.000 2.126 415 D HA -0.261 4.379 4.640 0.000 0.000 0.190 415 D C 2.115 178.423 176.300 0.014 0.000 1.001 415 D CA 1.529 55.600 54.000 0.118 0.000 0.841 415 D CB -0.132 40.781 40.800 0.188 0.000 0.949 415 D HN 0.230 nan 8.370 nan 0.000 0.446 416 R N 0.835 121.313 120.500 -0.038 0.000 2.075 416 R HA -0.153 4.187 4.340 0.000 0.000 0.230 416 R C 2.035 178.262 176.300 -0.122 0.000 1.140 416 R CA 1.473 57.542 56.100 -0.052 0.000 0.928 416 R CB -0.064 30.221 30.300 -0.024 0.000 0.834 416 R HN -0.037 nan 8.270 nan 0.000 0.429 417 E N 0.497 120.533 120.200 -0.273 0.000 2.147 417 E HA -0.250 4.100 4.350 0.000 0.000 0.199 417 E C 1.877 178.379 176.600 -0.164 0.000 1.005 417 E CA 1.589 57.827 56.400 -0.271 0.000 0.810 417 E CB -0.450 28.960 29.700 -0.485 0.000 0.736 417 E HN 0.570 nan 8.360 nan 0.000 0.460 418 A N 0.007 122.743 122.820 -0.140 0.000 2.019 418 A HA 0.025 4.346 4.320 0.000 0.000 0.219 418 A C 1.771 179.339 177.584 -0.027 0.000 1.164 418 A CA 1.797 53.806 52.037 -0.048 0.000 0.644 418 A CB -0.441 18.589 19.000 0.049 0.000 0.805 418 A HN 0.372 nan 8.150 nan 0.000 0.449 419 G N -1.225 107.558 108.800 -0.028 0.000 2.203 419 G HA2 -0.181 3.779 3.960 0.000 0.000 0.231 419 G HA3 -0.181 3.779 3.960 0.000 0.000 0.231 419 G C -0.040 174.862 174.900 0.003 0.000 1.058 419 G CA 0.169 45.261 45.100 -0.014 0.000 0.781 419 G HN 0.780 nan 8.290 nan 0.000 0.496 420 R N -0.781 119.729 120.500 0.017 0.000 2.855 420 R HA 0.832 5.172 4.340 0.000 0.000 0.266 420 R C 0.294 176.622 176.300 0.046 0.000 1.034 420 R CA -0.503 55.614 56.100 0.027 0.000 0.944 420 R CB 1.204 31.521 30.300 0.029 0.000 1.219 420 R HN 0.710 nan 8.270 nan 0.000 0.474 421 A N 1.834 124.682 122.820 0.048 0.000 2.386 421 A HA 0.386 4.706 4.320 0.000 0.000 0.248 421 A C -2.145 175.508 177.584 0.114 0.000 1.082 421 A CA -1.233 50.844 52.037 0.067 0.000 0.789 421 A CB -0.369 18.662 19.000 0.052 0.000 1.025 421 A HN 0.357 nan 8.150 nan 0.000 0.490 422 P HA 0.185 nan 4.420 nan 0.000 0.264 422 P C 1.127 178.599 177.300 0.288 0.000 1.183 422 P CA 2.025 65.339 63.100 0.356 0.000 0.763 422 P CB 0.515 32.430 31.700 0.357 0.000 0.807 423 G N 3.173 112.083 108.800 0.184 0.000 2.257 423 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 423 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 423 G C 1.111 176.028 174.900 0.028 0.000 0.984 423 G CA 0.740 45.870 45.100 0.051 0.000 0.626 423 G HN 0.562 nan 8.290 nan 0.000 0.540 424 D N 0.949 121.374 120.400 0.043 0.000 2.378 424 D HA 0.450 5.090 4.640 0.000 0.000 0.222 424 D C 1.056 177.321 176.300 -0.057 0.000 0.980 424 D CA 1.776 55.779 54.000 0.005 0.000 0.907 424 D CB -0.184 40.630 40.800 0.023 0.000 0.899 424 D HN 1.164 nan 8.370 nan 0.000 0.527 425 A N -0.795 121.953 122.820 -0.119 0.000 2.574 425 A HA 0.586 4.906 4.320 0.000 0.000 0.297 425 A C -1.279 175.969 177.584 -0.561 0.000 1.062 425 A CA -0.725 51.142 52.037 -0.284 0.000 0.686 425 A CB 1.692 20.539 19.000 -0.256 0.000 1.285 425 A HN -0.073 nan 8.150 nan 0.000 0.403 426 V N 2.112 121.654 119.914 -0.620 0.000 2.472 426 V HA 0.461 4.582 4.120 0.000 0.000 0.290 426 V C -0.635 175.037 176.094 -0.703 0.000 1.037 426 V CA -0.441 61.424 62.300 -0.725 0.000 0.908 426 V CB 1.325 32.605 31.823 -0.905 0.000 0.985 426 V HN 0.928 nan 8.190 nan 0.000 0.454 427 H N 2.339 121.311 119.070 -0.163 0.000 2.459 427 H HA 0.492 5.048 4.556 0.000 0.000 0.332 427 H C -0.219 174.994 175.328 -0.193 0.000 1.094 427 H CA -0.627 55.348 56.048 -0.122 0.000 1.224 427 H CB 1.157 30.855 29.762 -0.107 0.000 1.449 427 H HN 0.502 nan 8.280 nan 0.000 0.484 428 K N 3.909 124.234 120.400 -0.125 0.000 2.264 428 K HA 0.306 4.626 4.320 0.000 0.000 0.277 428 K C -0.820 175.687 176.600 -0.155 0.000 1.067 428 K CA -0.413 55.609 56.287 -0.441 0.000 0.900 428 K CB 0.451 32.717 32.500 -0.390 0.000 1.124 428 K HN 0.633 nan 8.250 nan 0.000 0.469 429 I N 5.987 126.420 120.570 -0.228 0.000 2.291 429 I HA 0.102 4.273 4.170 0.000 0.000 0.290 429 I C -0.244 175.856 176.117 -0.028 0.000 1.050 429 I CA -0.816 60.461 61.300 -0.039 0.000 1.245 429 I CB 0.105 38.075 38.000 -0.050 0.000 1.405 429 I HN 0.516 nan 8.210 nan 0.000 0.478 430 Y N 7.418 127.655 120.300 -0.105 0.000 2.550 430 Y HA 0.066 4.616 4.550 0.000 0.000 0.343 430 Y C -1.811 174.073 175.900 -0.026 0.000 1.245 430 Y CA -1.663 56.398 58.100 -0.065 0.000 1.462 430 Y CB -0.314 38.124 38.460 -0.037 0.000 1.340 430 Y HN 0.405 nan 8.280 nan 0.000 0.604 431 P HA -0.020 nan 4.420 nan 0.000 0.265 431 P C 0.200 177.556 177.300 0.094 0.000 1.187 431 P CA 1.309 64.439 63.100 0.051 0.000 0.766 431 P CB 0.548 32.250 31.700 0.003 0.000 0.820 432 S N -0.919 114.831 115.700 0.084 0.000 2.981 432 S HA -0.229 4.241 4.470 0.000 0.000 0.274 432 S C 0.720 175.396 174.600 0.127 0.000 1.297 432 S CA 1.159 59.413 58.200 0.090 0.000 1.266 432 S CB -2.002 61.238 63.200 0.068 0.000 1.542 432 S HN 0.863 nan 8.310 nan 0.000 0.674 433 A N 0.322 123.232 122.820 0.149 0.000 2.366 433 A HA 0.641 4.961 4.320 0.000 0.000 0.249 433 A C -0.379 177.364 177.584 0.265 0.000 1.084 433 A CA 0.085 52.225 52.037 0.172 0.000 0.794 433 A CB 0.414 19.501 19.000 0.145 0.000 1.034 433 A HN 0.733 nan 8.150 nan 0.000 0.491 434 Y N 1.412 121.780 120.300 0.113 0.000 2.445 434 Y HA 0.545 5.095 4.550 0.000 0.000 0.332 434 Y C -1.327 174.684 175.900 0.185 0.000 1.037 434 Y CA -0.722 57.489 58.100 0.185 0.000 1.296 434 Y CB 0.661 39.252 38.460 0.219 0.000 1.099 434 Y HN 0.510 nan 8.280 nan 0.000 0.496 435 I N 4.987 125.484 120.570 -0.122 0.000 2.603 435 I HA 0.327 4.498 4.170 0.000 0.000 0.300 435 I C -0.576 175.152 176.117 -0.648 0.000 1.017 435 I CA -0.879 60.217 61.300 -0.340 0.000 1.098 435 I CB 1.976 39.863 38.000 -0.189 0.000 1.279 435 I HN 0.412 nan 8.210 nan 0.000 0.437 436 K N 4.276 124.036 120.400 -1.066 0.000 2.258 436 K HA 0.397 4.717 4.320 0.000 0.000 0.284 436 K C 0.360 176.740 176.600 -0.367 0.000 1.051 436 K CA -0.183 55.304 56.287 -1.333 0.000 0.923 436 K CB 0.891 32.419 32.500 -1.620 0.000 1.046 436 K HN 0.574 nan 8.250 nan 0.000 0.474 437 V N 1.913 121.724 119.914 -0.172 0.000 3.477 437 V HA 0.419 4.539 4.120 0.000 0.000 0.297 437 V C -0.429 175.861 176.094 0.326 0.000 1.433 437 V CA -0.320 62.051 62.300 0.119 0.000 1.052 437 V CB -0.499 31.364 31.823 0.067 0.000 0.895 437 V HN 0.643 nan 8.190 nan 0.000 0.438 438 F N 1.193 121.078 119.950 -0.108 0.000 2.623 438 F HA 0.632 5.159 4.527 0.000 0.000 0.323 438 F C -1.743 173.809 175.800 -0.412 0.000 1.158 438 F CA -0.793 57.103 58.000 -0.174 0.000 1.030 438 F CB 1.893 40.904 39.000 0.018 0.000 1.280 438 F HN 0.080 nan 8.300 nan 0.000 0.474 439 D N 6.772 126.514 120.400 -1.098 0.000 2.438 439 D HA 0.185 4.826 4.640 0.000 0.000 0.257 439 D C 1.039 176.906 176.300 -0.722 0.000 1.148 439 D CA -0.412 53.129 54.000 -0.765 0.000 0.902 439 D CB 0.837 41.166 40.800 -0.785 0.000 1.062 439 D HN 0.551 nan 8.370 nan 0.000 0.518 440 L N 4.032 125.019 121.223 -0.394 0.000 2.040 440 L HA -0.280 4.060 4.340 0.000 0.000 0.228 440 L C 1.839 178.660 176.870 -0.082 0.000 1.092 440 L CA 2.009 56.809 54.840 -0.068 0.000 0.805 440 L CB -0.481 41.720 42.059 0.237 0.000 0.905 440 L HN 0.588 nan 8.230 nan 0.000 0.443 441 R N -0.923 119.538 120.500 -0.066 0.000 2.096 441 R HA -0.237 4.103 4.340 0.000 0.000 0.240 441 R C 2.240 178.518 176.300 -0.035 0.000 1.139 441 R CA 1.903 57.985 56.100 -0.030 0.000 0.952 441 R CB -0.377 29.899 30.300 -0.039 0.000 0.854 441 R HN 0.584 nan 8.270 nan 0.000 0.436 442 Q N 0.090 119.817 119.800 -0.120 0.000 2.226 442 Q HA -0.203 4.138 4.340 0.000 0.000 0.204 442 Q C 2.232 178.179 176.000 -0.089 0.000 0.975 442 Q CA 1.423 57.170 55.803 -0.094 0.000 0.866 442 Q CB -0.079 28.589 28.738 -0.116 0.000 0.915 442 Q HN 0.433 nan 8.270 nan 0.000 0.440 443 C N -0.246 118.957 119.300 -0.160 0.000 2.489 443 C HA -0.124 4.337 4.460 0.000 0.000 0.279 443 C C 2.708 177.721 174.990 0.039 0.000 1.266 443 C CA 1.035 60.005 59.018 -0.079 0.000 1.707 443 C CB -1.118 26.567 27.740 -0.093 0.000 2.059 443 C HN 0.641 nan 8.230 nan 0.000 0.481 444 H N 0.966 120.037 119.070 0.003 0.000 2.267 444 H HA -0.128 4.428 4.556 0.000 0.000 0.297 444 H C 2.500 177.832 175.328 0.007 0.000 1.080 444 H CA 2.295 58.360 56.048 0.028 0.000 1.278 444 H CB -0.573 29.211 29.762 0.037 0.000 1.365 444 H HN 0.450 nan 8.280 nan 0.000 0.489 445 R N 0.255 120.881 120.500 0.211 0.000 2.174 445 R HA -0.227 4.114 4.340 0.000 0.000 0.253 445 R C 2.350 178.674 176.300 0.039 0.000 1.165 445 R CA 2.223 58.397 56.100 0.124 0.000 0.984 445 R CB -0.086 30.252 30.300 0.064 0.000 0.873 445 R HN 0.360 nan 8.270 nan 0.000 0.456 446 Q N -0.012 119.791 119.800 0.004 0.000 2.163 446 Q HA 0.010 4.350 4.340 0.000 0.000 0.198 446 Q C 2.011 177.978 176.000 -0.054 0.000 0.954 446 Q CA 1.426 57.212 55.803 -0.029 0.000 0.851 446 Q CB -0.026 28.687 28.738 -0.042 0.000 0.928 446 Q HN 0.356 nan 8.270 nan 0.000 0.459 447 M N -0.444 119.107 119.600 -0.082 0.000 2.213 447 M HA -0.184 4.296 4.480 0.000 0.000 0.263 447 M C 1.924 178.152 176.300 -0.120 0.000 1.062 447 M CA 1.577 56.806 55.300 -0.118 0.000 1.105 447 M CB -0.133 32.353 32.600 -0.190 0.000 1.385 447 M HN 0.241 nan 8.290 nan 0.000 0.417 448 Q N -0.044 119.690 119.800 -0.110 0.000 2.204 448 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 448 Q C 1.469 177.454 176.000 -0.025 0.000 0.946 448 Q CA 0.611 56.378 55.803 -0.060 0.000 0.859 448 Q CB 0.067 28.797 28.738 -0.013 0.000 0.946 448 Q HN 0.564 nan 8.270 nan 0.000 0.474 449 Q N 0.685 120.476 119.800 -0.016 0.000 2.594 449 Q HA -0.118 4.222 4.340 0.000 0.000 0.219 449 Q C 0.791 176.779 176.000 -0.020 0.000 0.980 449 Q CA 0.475 56.272 55.803 -0.010 0.000 0.962 449 Q CB 0.071 28.806 28.738 -0.006 0.000 0.987 449 Q HN 0.272 nan 8.270 nan 0.000 0.553 450 Q N -0.698 119.084 119.800 -0.030 0.000 2.165 450 Q HA 0.255 4.595 4.340 0.000 0.000 0.245 450 Q C 0.709 176.693 176.000 -0.027 0.000 0.841 450 Q CA -0.236 55.547 55.803 -0.032 0.000 1.078 450 Q CB 0.531 29.242 28.738 -0.045 0.000 1.169 450 Q HN 0.326 nan 8.270 nan 0.000 0.475 451 A N -0.177 122.631 122.820 -0.020 0.000 2.239 451 A HA 0.310 4.631 4.320 0.000 0.000 0.209 451 A C 1.015 178.592 177.584 -0.012 0.000 1.171 451 A CA 0.745 52.773 52.037 -0.016 0.000 0.768 451 A CB -0.193 18.801 19.000 -0.009 0.000 0.790 451 A HN 0.499 nan 8.150 nan 0.000 0.478 493 D N 0.455 120.866 120.400 0.019 0.000 2.165 493 D HA -0.114 4.526 4.640 0.000 0.000 0.213 493 D C 1.459 177.785 176.300 0.043 0.000 0.983 493 D CA 1.475 55.496 54.000 0.036 0.000 0.881 493 D CB 0.028 40.849 40.800 0.035 0.000 1.028 493 D HN 0.500 nan 8.370 nan 0.000 0.457 494 D N 0.525 120.944 120.400 0.031 0.000 2.248 494 D HA -0.200 4.440 4.640 0.000 0.000 0.191 494 D C 2.190 178.503 176.300 0.023 0.000 1.013 494 D CA 0.638 54.653 54.000 0.026 0.000 0.883 494 D CB -0.074 40.725 40.800 -0.000 0.000 0.915 494 D HN 0.250 nan 8.370 nan 0.000 0.448 495 L N 0.687 121.920 121.223 0.017 0.000 1.994 495 L HA -0.170 4.170 4.340 0.000 0.000 0.208 495 L C 2.423 179.333 176.870 0.067 0.000 1.071 495 L CA 1.426 56.278 54.840 0.019 0.000 0.745 495 L CB -1.104 40.958 42.059 0.004 0.000 0.892 495 L HN 0.229 nan 8.230 nan 0.000 0.431 496 R N -0.427 120.124 120.500 0.084 0.000 2.369 496 R HA -0.075 4.265 4.340 0.000 0.000 0.200 496 R C 1.732 178.133 176.300 0.168 0.000 1.046 496 R CA 0.430 56.606 56.100 0.127 0.000 1.057 496 R CB -0.192 30.180 30.300 0.120 0.000 0.888 496 R HN 0.258 nan 8.270 nan 0.000 0.474 497 R N 0.579 121.183 120.500 0.174 0.000 2.140 497 R HA 0.125 4.465 4.340 0.000 0.000 0.213 497 R C 1.878 178.430 176.300 0.420 0.000 1.059 497 R CA 0.642 56.909 56.100 0.279 0.000 1.000 497 R CB -0.092 30.375 30.300 0.279 0.000 0.910 497 R HN 0.331 nan 8.270 nan 0.000 0.455 498 L N -0.401 120.987 121.223 0.275 0.000 2.418 498 L HA 0.015 4.355 4.340 0.000 0.000 0.218 498 L C 1.319 178.447 176.870 0.431 0.000 1.125 498 L CA 0.308 55.346 54.840 0.331 0.000 0.835 498 L CB 0.086 42.209 42.059 0.106 0.000 0.953 498 L HN 0.076 nan 8.230 nan 0.000 0.454 499 C N 0.322 119.816 119.300 0.324 0.000 2.589 499 C HA 0.418 4.878 4.460 0.000 0.000 0.307 499 C C 0.801 175.882 174.990 0.152 0.000 1.328 499 C CA -0.588 58.598 59.018 0.280 0.000 1.742 499 C CB -1.258 26.614 27.740 0.220 0.000 2.037 499 C HN 0.207 nan 8.230 nan 0.000 0.592 500 I N 0.712 121.389 120.570 0.179 0.000 2.582 500 I HA 0.439 4.609 4.170 0.000 0.000 0.292 500 I C -0.794 175.370 176.117 0.079 0.000 1.066 500 I CA -0.379 60.958 61.300 0.061 0.000 1.053 500 I CB 1.869 39.897 38.000 0.048 0.000 1.241 500 I HN -0.020 nan 8.210 nan 0.000 0.421 501 L N 6.029 127.259 121.223 0.011 0.000 2.342 501 L HA 0.644 4.984 4.340 0.000 0.000 0.271 501 L C -0.540 176.374 176.870 0.073 0.000 1.008 501 L CA -0.718 54.160 54.840 0.064 0.000 0.818 501 L CB 2.036 44.129 42.059 0.057 0.000 1.296 501 L HN 0.530 nan 8.230 nan 0.000 0.427 502 R N 3.841 124.422 120.500 0.134 0.000 2.698 502 R HA 0.812 5.153 4.340 0.000 0.000 0.275 502 R C -1.304 175.154 176.300 0.264 0.000 1.001 502 R CA -0.718 55.505 56.100 0.205 0.000 0.896 502 R CB 2.746 33.153 30.300 0.178 0.000 1.218 502 R HN 0.678 nan 8.270 nan 0.000 0.462 503 M N -1.112 118.668 119.600 0.300 0.000 2.426 503 M HA 0.474 4.954 4.480 0.000 0.000 0.289 503 M C -1.532 174.945 176.300 0.296 0.000 1.168 503 M CA -0.798 54.679 55.300 0.295 0.000 0.933 503 M CB 2.345 35.011 32.600 0.110 0.000 1.750 503 M HN 0.323 nan 8.290 nan 0.000 0.494 504 S N 1.039 116.971 115.700 0.387 0.000 2.565 504 S HA 0.600 5.070 4.470 0.000 0.000 0.290 504 S C -0.038 174.679 174.600 0.196 0.000 1.150 504 S CA -0.669 57.766 58.200 0.391 0.000 1.058 504 S CB 0.999 64.478 63.200 0.464 0.000 1.032 504 S HN 0.652 nan 8.310 nan 0.000 0.510 505 F N 1.060 121.192 119.950 0.304 0.000 2.558 505 F HA 0.112 4.640 4.527 0.000 0.000 0.298 505 F C 1.773 177.718 175.800 0.241 0.000 1.119 505 F CA 0.438 58.575 58.000 0.228 0.000 1.451 505 F CB 0.332 39.419 39.000 0.144 0.000 1.091 505 F HN 0.458 nan 8.300 nan 0.000 0.563 506 V N -2.373 117.773 119.914 0.388 0.000 3.331 506 V HA 0.214 4.334 4.120 0.000 0.000 0.259 506 V C -0.514 175.743 176.094 0.272 0.000 1.735 506 V CA -0.140 62.353 62.300 0.322 0.000 1.032 506 V CB 0.115 32.060 31.823 0.202 0.000 0.892 506 V HN -0.216 nan 8.190 nan 0.000 0.384 507 K N 2.178 122.682 120.400 0.174 0.000 2.235 507 K HA 0.697 5.017 4.320 0.000 0.000 0.266 507 K C 0.265 176.641 176.600 -0.374 0.000 0.980 507 K CA 0.237 56.500 56.287 -0.040 0.000 0.849 507 K CB 1.491 34.003 32.500 0.021 0.000 1.098 507 K HN 0.392 nan 8.250 nan 0.000 0.445 508 G N 1.604 109.762 108.800 -1.069 0.000 2.580 508 G HA2 0.502 4.462 3.960 0.000 0.000 0.278 508 G HA3 0.502 4.462 3.960 0.000 0.000 0.278 508 G C -0.891 173.460 174.900 -0.916 0.000 1.212 508 G CA -0.550 43.412 45.100 -1.897 0.000 0.939 508 G HN 0.701 nan 8.290 nan 0.000 0.513 509 W N -1.665 118.955 121.300 -1.133 0.000 3.018 509 W HA 0.761 5.421 4.660 0.000 0.000 0.352 509 W C 0.132 176.346 176.519 -0.509 0.000 1.230 509 W CA -0.714 56.270 57.345 -0.602 0.000 1.162 509 W CB 0.681 29.897 29.460 -0.408 0.000 1.483 509 W HN 1.721 nan 8.180 nan 0.000 0.584 510 G N -0.330 108.473 108.800 0.005 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 -2.450 172.505 174.900 0.091 0.000 1.269 510 G CA -0.400 44.694 45.100 -0.009 0.000 1.011 510 G HN 0.477 nan 8.290 nan 0.000 0.498 511 P HA -0.093 nan 4.420 nan 0.000 0.212 511 P C 1.209 178.536 177.300 0.045 0.000 1.174 511 P CA 1.967 65.093 63.100 0.043 0.000 0.934 511 P CB 0.067 31.777 31.700 0.017 0.000 0.791 512 D N -2.858 117.568 120.400 0.044 0.000 2.371 512 D HA -0.056 4.584 4.640 0.000 0.000 0.221 512 D C 0.153 176.349 176.300 -0.174 0.000 0.986 512 D CA 0.392 54.347 54.000 -0.075 0.000 0.899 512 D CB -0.303 40.407 40.800 -0.150 0.000 0.902 512 D HN 0.147 nan 8.370 nan 0.000 0.530 513 Y N 0.051 120.293 120.300 -0.098 0.000 2.335 513 Y HA 0.223 4.773 4.550 0.000 0.000 0.323 513 Y C -0.935 174.925 175.900 -0.066 0.000 1.224 513 Y CA -2.113 55.925 58.100 -0.104 0.000 1.241 513 Y CB 0.603 38.968 38.460 -0.160 0.000 1.235 513 Y HN -0.153 nan 8.280 nan 0.000 0.492 514 P HA -0.170 nan 4.420 nan 0.000 0.215 514 P C -0.399 176.930 177.300 0.048 0.000 1.153 514 P CA 1.478 64.599 63.100 0.035 0.000 0.853 514 P CB 0.329 32.041 31.700 0.019 0.000 0.788 515 R N 0.275 120.820 120.500 0.075 0.000 2.298 515 R HA 0.191 4.532 4.340 0.000 0.000 0.310 515 R C 1.202 177.555 176.300 0.087 0.000 1.068 515 R CA -0.199 55.931 56.100 0.049 0.000 0.957 515 R CB 0.515 30.834 30.300 0.032 0.000 1.003 515 R HN 0.027 nan 8.270 nan 0.000 0.454 516 Q N 0.825 120.652 119.800 0.046 0.000 2.302 516 Q HA 0.006 4.347 4.340 0.000 0.000 0.202 516 Q C 0.041 176.093 176.000 0.086 0.000 0.936 516 Q CA 0.752 56.593 55.803 0.065 0.000 0.886 516 Q CB 0.705 29.456 28.738 0.021 0.000 0.986 516 Q HN 0.706 nan 8.270 nan 0.000 0.487 517 S N -1.986 113.689 115.700 -0.042 0.000 2.570 517 S HA 0.348 4.818 4.470 0.000 0.000 0.286 517 S C 0.583 174.812 174.600 -0.618 0.000 1.099 517 S CA -0.815 57.238 58.200 -0.244 0.000 0.913 517 S CB 0.793 63.846 63.200 -0.245 0.000 1.085 517 S HN 0.200 nan 8.310 nan 0.000 0.480 518 I N 1.345 121.144 120.570 -1.285 0.000 2.530 518 I HA -0.179 3.991 4.170 0.000 0.000 0.257 518 I C 1.947 177.227 176.117 -1.395 0.000 1.179 518 I CA 1.213 61.464 61.300 -1.748 0.000 1.440 518 I CB -0.114 36.521 38.000 -2.275 0.000 1.087 518 I HN 0.758 nan 8.210 nan 0.000 0.440 519 K N 0.312 120.144 120.400 -0.947 0.000 2.442 519 K HA -0.154 4.166 4.320 0.000 0.000 0.198 519 K C 1.311 177.713 176.600 -0.329 0.000 1.042 519 K CA 0.960 56.901 56.287 -0.578 0.000 0.958 519 K CB -0.061 32.236 32.500 -0.338 0.000 0.766 519 K HN 0.500 nan 8.250 nan 0.000 0.474 520 E N 0.506 120.497 120.200 -0.348 0.000 2.452 520 E HA -0.027 4.323 4.350 0.000 0.000 0.197 520 E C 0.134 176.660 176.600 -0.123 0.000 1.022 520 E CA 0.114 56.409 56.400 -0.174 0.000 0.890 520 E CB 0.557 30.180 29.700 -0.129 0.000 0.918 520 E HN 0.242 nan 8.360 nan 0.000 0.496 521 T N -0.319 114.114 114.554 -0.200 0.000 2.869 521 T HA 0.117 4.467 4.350 0.000 0.000 0.295 521 T C -1.595 173.177 174.700 0.119 0.000 0.987 521 T CA -1.833 60.242 62.100 -0.042 0.000 1.109 521 T CB 1.438 70.272 68.868 -0.057 0.000 0.932 521 T HN -0.203 nan 8.240 nan 0.000 0.518 522 P HA 0.012 nan 4.420 nan 0.000 0.216 522 P C -0.002 177.463 177.300 0.274 0.000 1.150 522 P CA 0.438 63.640 63.100 0.170 0.000 0.837 522 P CB 0.040 31.805 31.700 0.109 0.000 0.786 523 C N 1.673 121.201 119.300 0.380 0.000 2.455 523 C HA 0.513 4.974 4.460 0.000 0.000 0.321 523 C C -0.211 175.231 174.990 0.754 0.000 1.102 523 C CA -0.817 58.518 59.018 0.528 0.000 1.413 523 C CB -0.121 27.843 27.740 0.374 0.000 1.952 523 C HN 0.413 nan 8.230 nan 0.000 0.428 524 W N 3.545 125.131 121.300 0.475 0.000 3.062 524 W HA 0.870 5.530 4.660 0.000 0.000 0.336 524 W C -1.540 175.299 176.519 0.534 0.000 1.224 524 W CA -1.615 55.981 57.345 0.418 0.000 1.159 524 W CB 0.620 30.148 29.460 0.112 0.000 1.454 524 W HN 0.619 nan 8.180 nan 0.000 0.569 525 I N -0.860 119.894 120.570 0.306 0.000 2.934 525 I HA 0.702 4.872 4.170 0.000 0.000 0.306 525 I C -1.238 174.951 176.117 0.121 0.000 1.110 525 I CA -1.053 60.330 61.300 0.139 0.000 1.019 525 I CB 2.738 40.901 38.000 0.271 0.000 1.227 525 I HN 0.547 nan 8.210 nan 0.000 0.434 526 E N 3.669 123.931 120.200 0.103 0.000 2.199 526 E HA 0.606 4.956 4.350 0.000 0.000 0.265 526 E C -1.642 174.948 176.600 -0.017 0.000 0.882 526 E CA -0.740 55.704 56.400 0.073 0.000 0.759 526 E CB 2.086 31.841 29.700 0.092 0.000 1.148 526 E HN 0.629 nan 8.360 nan 0.000 0.412 527 I N 4.013 124.522 120.570 -0.101 0.000 2.354 527 I HA 0.262 4.433 4.170 0.000 0.000 0.292 527 I C -0.743 175.209 176.117 -0.277 0.000 0.989 527 I CA -0.734 60.492 61.300 -0.124 0.000 1.188 527 I CB 1.177 39.145 38.000 -0.053 0.000 1.342 527 I HN 0.536 nan 8.210 nan 0.000 0.457 528 H N 6.123 125.190 119.070 -0.005 0.000 2.556 528 H HA 0.366 4.923 4.556 0.000 0.000 0.310 528 H C -0.853 174.466 175.328 -0.016 0.000 1.057 528 H CA -0.700 55.371 56.048 0.039 0.000 1.264 528 H CB 1.100 30.935 29.762 0.121 0.000 1.404 528 H HN 0.294 nan 8.280 nan 0.000 0.462 529 L N 4.289 125.539 121.223 0.045 0.000 2.334 529 L HA 0.090 4.431 4.340 0.000 0.000 0.286 529 L C 1.267 178.248 176.870 0.185 0.000 1.108 529 L CA 0.482 55.312 54.840 -0.016 0.000 0.875 529 L CB -0.671 41.211 42.059 -0.296 0.000 1.246 529 L HN 0.845 nan 8.230 nan 0.000 0.439 530 H N 1.468 120.587 119.070 0.080 0.000 2.289 530 H HA -0.182 4.375 4.556 0.000 0.000 0.296 530 H C 1.793 177.201 175.328 0.133 0.000 1.091 530 H CA 1.225 57.337 56.048 0.107 0.000 1.274 530 H CB 0.417 30.250 29.762 0.119 0.000 1.364 530 H HN 0.437 nan 8.280 nan 0.000 0.490 531 R N 1.417 122.100 120.500 0.306 0.000 2.105 531 R HA -0.112 4.228 4.340 0.000 0.000 0.239 531 R C 2.386 178.826 176.300 0.234 0.000 1.135 531 R CA 1.321 57.569 56.100 0.245 0.000 0.967 531 R CB -0.639 29.805 30.300 0.241 0.000 0.861 531 R HN 0.361 nan 8.270 nan 0.000 0.442 532 A N 0.986 123.948 122.820 0.237 0.000 1.883 532 A HA -0.134 4.187 4.320 0.000 0.000 0.217 532 A C 2.463 180.178 177.584 0.218 0.000 1.186 532 A CA 1.306 53.508 52.037 0.275 0.000 0.624 532 A CB -0.579 18.580 19.000 0.265 0.000 0.822 532 A HN 0.323 nan 8.150 nan 0.000 0.444 533 L N -0.795 120.540 121.223 0.186 0.000 2.083 533 L HA -0.258 4.082 4.340 0.000 0.000 0.209 533 L C 2.910 179.856 176.870 0.126 0.000 1.083 533 L CA 1.512 56.438 54.840 0.144 0.000 0.752 533 L CB -0.742 41.390 42.059 0.122 0.000 0.899 533 L HN 0.502 nan 8.230 nan 0.000 0.433 534 Q N 0.187 120.071 119.800 0.141 0.000 2.061 534 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 534 Q C 2.138 178.226 176.000 0.145 0.000 0.984 534 Q CA 1.355 57.236 55.803 0.130 0.000 0.846 534 Q CB -0.253 28.567 28.738 0.137 0.000 0.902 534 Q HN 0.537 nan 8.270 nan 0.000 0.421 535 L N 0.900 122.231 121.223 0.180 0.000 2.622 535 L HA -0.054 4.286 4.340 0.000 0.000 0.233 535 L C 2.046 178.984 176.870 0.113 0.000 1.156 535 L CA 0.047 55.019 54.840 0.221 0.000 0.866 535 L CB -0.291 41.999 42.059 0.384 0.000 0.980 535 L HN 0.294 nan 8.230 nan 0.000 0.448 536 L N -0.399 120.877 121.223 0.087 0.000 2.084 536 L HA -0.125 4.215 4.340 0.000 0.000 0.202 536 L C 1.863 178.737 176.870 0.007 0.000 1.074 536 L CA 1.387 56.244 54.840 0.028 0.000 0.757 536 L CB 0.077 42.166 42.059 0.050 0.000 0.918 536 L HN 0.198 nan 8.230 nan 0.000 0.444 537 D N 0.262 120.691 120.400 0.049 0.000 2.117 537 D HA -0.209 4.431 4.640 0.000 0.000 0.197 537 D C 1.707 178.068 176.300 0.102 0.000 0.987 537 D CA 1.156 55.186 54.000 0.051 0.000 0.829 537 D CB -0.060 40.856 40.800 0.193 0.000 0.961 537 D HN 0.375 nan 8.370 nan 0.000 0.460 538 E N -0.092 120.196 120.200 0.147 0.000 2.526 538 E HA -0.077 4.273 4.350 0.000 0.000 0.205 538 E C 0.978 177.641 176.600 0.105 0.000 1.104 538 E CA 0.053 56.549 56.400 0.160 0.000 0.899 538 E CB 0.313 30.121 29.700 0.180 0.000 0.838 538 E HN 0.226 nan 8.360 nan 0.000 0.564 539 V N -0.416 119.511 119.914 0.022 0.000 3.219 539 V HA -0.051 4.069 4.120 0.000 0.000 0.240 539 V C 1.824 177.886 176.094 -0.053 0.000 1.222 539 V CA 0.285 62.568 62.300 -0.028 0.000 1.181 539 V CB 0.056 31.816 31.823 -0.104 0.000 0.941 539 V HN 0.215 nan 8.190 nan 0.000 0.471 540 L N -0.282 120.867 121.223 -0.123 0.000 2.156 540 L HA -0.039 4.301 4.340 0.000 0.000 0.208 540 L C 2.271 178.987 176.870 -0.256 0.000 1.095 540 L CA 1.243 55.948 54.840 -0.225 0.000 0.770 540 L CB -0.639 41.204 42.059 -0.360 0.000 0.914 540 L HN 0.427 nan 8.230 nan 0.000 0.439 541 H N -1.070 118.011 119.070 0.017 0.000 2.539 541 H HA 0.119 4.675 4.556 0.000 0.000 0.269 541 H C 1.851 177.192 175.328 0.022 0.000 0.980 541 H CA 0.624 56.683 56.048 0.019 0.000 1.152 541 H CB 0.232 30.008 29.762 0.023 0.000 1.407 541 H HN 0.256 nan 8.280 nan 0.000 0.564 542 T N 0.120 114.733 114.554 0.098 0.000 2.818 542 T HA 0.103 4.453 4.350 0.000 0.000 0.246 542 T C 0.709 175.438 174.700 0.048 0.000 1.036 542 T CA 0.630 62.773 62.100 0.073 0.000 1.160 542 T CB 0.446 69.351 68.868 0.061 0.000 0.869 542 T HN 0.046 nan 8.240 nan 0.000 0.419 543 M N 1.779 121.394 119.600 0.025 0.000 2.400 543 M HA 0.284 4.764 4.480 0.000 0.000 0.192 543 M C -3.064 173.233 176.300 -0.005 0.000 0.977 543 M CA -2.206 53.102 55.300 0.014 0.000 0.965 543 M CB 1.603 34.212 32.600 0.016 0.000 2.816 543 M HN -0.030 nan 8.290 nan 0.000 0.413 544 P HA 0.603 nan 4.420 nan 0.000 0.288 544 P C -0.692 176.598 177.300 -0.016 0.000 1.363 544 P CA -0.084 62.999 63.100 -0.028 0.000 0.837 544 P CB 0.491 32.163 31.700 -0.046 0.000 0.981 545 I N 1.644 122.205 120.570 -0.014 0.000 2.846 545 I HA 0.728 4.898 4.170 0.000 0.000 0.307 545 I C 0.618 176.729 176.117 -0.011 0.000 1.053 545 I CA -0.797 60.498 61.300 -0.009 0.000 1.050 545 I CB 2.237 40.234 38.000 -0.005 0.000 1.239 545 I HN 0.303 nan 8.210 nan 0.000 0.439 546 A N 1.733 124.548 122.820 -0.008 0.000 2.677 546 A HA 0.582 4.902 4.320 0.000 0.000 0.197 546 A C -0.374 177.207 177.584 -0.005 0.000 1.471 546 A CA 0.142 52.174 52.037 -0.007 0.000 1.527 546 A CB 0.771 19.767 19.000 -0.007 0.000 1.695 546 A HN 0.678 nan 8.150 nan 0.000 0.557 547 D N -1.823 118.575 120.400 -0.003 0.000 4.476 547 D HA 0.058 4.698 4.640 0.000 0.000 0.114 547 D C -2.007 174.292 176.300 -0.001 0.000 0.602 547 D CA -0.015 53.984 54.000 -0.002 0.000 0.653 547 D CB -0.772 40.027 40.800 -0.002 0.000 1.615 547 D HN 0.038 nan 8.370 nan 0.000 0.382 548 P HA -0.193 nan 4.420 nan 0.000 0.214 548 P C 0.217 177.517 177.300 0.000 0.000 1.099 548 P CA 1.768 64.868 63.100 -0.000 0.000 0.976 548 P CB 0.147 31.847 31.700 0.000 0.000 0.774 549 Q N -1.258 118.542 119.800 0.000 0.000 2.290 549 Q HA 0.575 4.915 4.340 0.000 0.000 0.269 549 Q C -2.661 173.340 176.000 0.001 0.000 1.016 549 Q CA -2.018 53.785 55.803 0.001 0.000 0.754 549 Q CB 0.898 29.636 28.738 0.001 0.000 1.247 549 Q HN -0.036 nan 8.270 nan 0.000 0.451 550 P HA 0.000 nan 4.420 nan 0.000 0.216 550 P CA 0.000 63.101 63.100 0.001 0.000 0.800 550 P CB 0.000 31.701 31.700 0.001 0.000 0.726