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 1u7f_1_B DATA FIRST_RESID 314 DATA SEQUENCE ISNHPAPEYW CSIAYFEMDV QVGETFKVPS SCPIVTVDGY VDPSGGDRFC DATA SEQUENCE LGQLSNVHRT EAIERARLHI GKGVQLECKG EGDVWVRCLS DHAVFVQSYY DATA SEQUENCE LDREXXXXXX DAVHKIYPSA YIKVFDLRQC HRQMQQQAAT AQXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXIGVD DLRRLCILRM SFVKGWGPDY DATA SEQUENCE PRQSIKETPC WIEIHLHRAL QLLDEVLHTM PIA 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 314 I HA 0.000 nan 4.170 nan 0.000 0.288 314 I C 0.000 175.967 176.117 -0.250 0.000 1.063 314 I CA 0.000 61.186 61.300 -0.190 0.000 1.566 314 I CB 0.000 37.847 38.000 -0.254 0.000 1.214 315 S N 0.741 116.283 115.700 -0.263 0.000 2.709 315 S HA 0.588 5.058 4.470 0.000 0.000 0.302 315 S C 0.182 174.577 174.600 -0.342 0.000 1.127 315 S CA -0.312 57.662 58.200 -0.376 0.000 0.905 315 S CB 1.965 64.778 63.200 -0.646 0.000 1.151 315 S HN 0.198 nan 8.310 nan 0.000 0.510 316 N N 0.021 118.491 118.700 -0.384 0.000 2.257 316 N HA 0.095 4.835 4.740 0.000 0.000 0.200 316 N C -0.475 174.942 175.510 -0.154 0.000 1.163 316 N CA 0.214 53.138 53.050 -0.210 0.000 0.891 316 N CB -0.146 38.272 38.487 -0.115 0.000 1.067 316 N HN 0.809 nan 8.380 nan 0.000 0.497 317 H N 1.481 120.541 119.070 -0.015 0.000 2.836 317 H HA 0.223 4.779 4.556 0.000 0.000 0.368 317 H C -2.174 173.153 175.328 -0.002 0.000 1.164 317 H CA -1.426 54.616 56.048 -0.009 0.000 1.425 317 H CB -1.197 28.558 29.762 -0.012 0.000 1.414 317 H HN 0.008 nan 8.280 nan 0.000 0.614 318 P HA 0.039 nan 4.420 nan 0.000 0.270 318 P C -0.291 177.105 177.300 0.160 0.000 1.221 318 P CA 0.007 63.182 63.100 0.124 0.000 0.788 318 P CB 0.396 32.136 31.700 0.067 0.000 0.904 319 A N 2.782 125.664 122.820 0.103 0.000 2.351 319 A HA 0.486 4.806 4.320 0.000 0.000 0.257 319 A C -1.843 175.794 177.584 0.089 0.000 1.087 319 A CA -1.410 50.692 52.037 0.108 0.000 0.798 319 A CB -1.044 18.002 19.000 0.077 0.000 1.033 319 A HN 0.472 nan 8.150 nan 0.000 0.488 320 P HA 0.030 nan 4.420 nan 0.000 0.271 320 P C 0.287 177.616 177.300 0.048 0.000 1.233 320 P CA -0.017 63.157 63.100 0.123 0.000 0.789 320 P CB 0.787 32.634 31.700 0.245 0.000 0.951 321 E N 0.106 120.291 120.200 -0.025 0.000 2.076 321 E HA -0.104 4.246 4.350 0.000 0.000 0.190 321 E C -0.149 176.178 176.600 -0.454 0.000 0.979 321 E CA 0.816 57.048 56.400 -0.280 0.000 0.807 321 E CB -0.017 29.433 29.700 -0.417 0.000 0.761 321 E HN 0.424 nan 8.360 nan 0.000 0.454 322 Y N -0.786 119.530 120.300 0.025 0.000 2.487 322 Y HA 0.167 4.717 4.550 0.000 0.000 0.337 322 Y C 0.454 176.227 175.900 -0.211 0.000 1.076 322 Y CA -1.033 56.948 58.100 -0.199 0.000 1.115 322 Y CB 0.861 39.064 38.460 -0.429 0.000 1.235 322 Y HN 0.160 nan 8.280 nan 0.000 0.468 323 W N 1.106 122.330 121.300 -0.126 0.000 3.220 323 W HA 0.482 5.142 4.660 0.000 0.000 0.328 323 W C -0.720 175.715 176.519 -0.141 0.000 1.205 323 W CA -0.552 56.751 57.345 -0.071 0.000 1.773 323 W CB -0.124 29.349 29.460 0.021 0.000 1.086 323 W HN 0.598 nan 8.180 nan 0.000 0.622 324 C N -0.336 118.500 119.300 -0.773 0.000 3.176 324 C HA 0.729 5.189 4.460 0.000 0.000 0.343 324 C C -0.800 173.835 174.990 -0.593 0.000 1.332 324 C CA -0.688 57.949 59.018 -0.636 0.000 1.200 324 C CB 1.421 28.651 27.740 -0.851 0.000 1.440 324 C HN 0.071 nan 8.230 nan 0.000 0.458 325 S N 0.627 116.198 115.700 -0.215 0.000 2.547 325 S HA 0.796 5.266 4.470 0.000 0.000 0.281 325 S C -1.006 173.569 174.600 -0.041 0.000 1.118 325 S CA -0.431 57.680 58.200 -0.149 0.000 0.947 325 S CB 1.143 64.338 63.200 -0.009 0.000 1.053 325 S HN 0.724 nan 8.310 nan 0.000 0.482 326 I N 2.221 122.750 120.570 -0.069 0.000 2.389 326 I HA 0.643 4.813 4.170 0.000 0.000 0.288 326 I C -0.191 175.979 176.117 0.088 0.000 0.999 326 I CA -0.793 60.547 61.300 0.067 0.000 1.129 326 I CB 1.682 39.743 38.000 0.102 0.000 1.288 326 I HN 0.678 nan 8.210 nan 0.000 0.444 327 A N 6.082 129.025 122.820 0.206 0.000 2.285 327 A HA 0.490 4.810 4.320 0.000 0.000 0.310 327 A C -1.014 176.698 177.584 0.213 0.000 1.266 327 A CA -0.417 51.702 52.037 0.137 0.000 0.832 327 A CB 0.460 19.524 19.000 0.107 0.000 1.163 327 A HN 0.622 nan 8.150 nan 0.000 0.499 328 Y N 2.637 122.956 120.300 0.031 0.000 2.336 328 Y HA 0.610 5.161 4.550 0.000 0.000 0.331 328 Y C -1.169 174.487 175.900 -0.407 0.000 1.211 328 Y CA -0.499 57.579 58.100 -0.037 0.000 1.346 328 Y CB 0.351 38.791 38.460 -0.034 0.000 1.271 328 Y HN 0.538 nan 8.280 nan 0.000 0.538 329 F N 1.944 121.088 119.950 -1.344 0.000 2.629 329 F HA 0.478 5.005 4.527 0.000 0.000 0.316 329 F C -0.761 174.281 175.800 -1.263 0.000 1.081 329 F CA -1.171 56.019 58.000 -1.349 0.000 0.954 329 F CB 2.121 40.003 39.000 -1.864 0.000 1.337 329 F HN 0.378 nan 8.300 nan 0.000 0.474 330 E N 2.739 122.664 120.200 -0.458 0.000 2.642 330 E HA 0.449 4.799 4.350 0.000 0.000 0.284 330 E C -0.613 175.992 176.600 0.009 0.000 1.039 330 E CA -0.311 55.972 56.400 -0.195 0.000 0.777 330 E CB 1.039 30.633 29.700 -0.178 0.000 1.473 330 E HN 0.580 nan 8.360 nan 0.000 0.388 331 M N 0.587 120.294 119.600 0.178 0.000 7.319 331 M HA -0.206 4.274 4.480 0.000 0.000 0.430 331 M C 0.291 176.755 176.300 0.274 0.000 0.480 331 M CA 1.636 57.047 55.300 0.186 0.000 1.311 331 M CB -1.525 31.115 32.600 0.067 0.000 0.421 331 M HN 0.678 nan 8.290 nan 0.000 0.582 332 D N 2.307 122.798 120.400 0.152 0.000 2.434 332 D HA 0.396 5.036 4.640 0.000 0.000 0.232 332 D C -0.170 176.227 176.300 0.162 0.000 1.166 332 D CA 0.273 54.376 54.000 0.172 0.000 0.830 332 D CB -0.136 40.709 40.800 0.076 0.000 0.960 332 D HN 0.249 nan 8.370 nan 0.000 0.497 333 V N 0.817 120.811 119.914 0.133 0.000 2.577 333 V HA 0.177 4.297 4.120 0.000 0.000 0.303 333 V C -0.076 175.902 176.094 -0.193 0.000 1.042 333 V CA -1.079 61.227 62.300 0.010 0.000 0.872 333 V CB 1.936 33.745 31.823 -0.024 0.000 0.998 333 V HN 0.140 nan 8.190 nan 0.000 0.423 334 Q N 3.118 122.655 119.800 -0.439 0.000 2.297 334 Q HA 0.471 4.811 4.340 0.000 0.000 0.267 334 Q C -1.192 174.507 176.000 -0.502 0.000 1.006 334 Q CA -0.072 55.136 55.803 -0.992 0.000 0.896 334 Q CB 1.348 29.504 28.738 -0.971 0.000 1.186 334 Q HN 0.620 nan 8.270 nan 0.000 0.392 335 V N 4.527 124.156 119.914 -0.475 0.000 2.459 335 V HA 0.714 4.834 4.120 0.000 0.000 0.295 335 V C 0.456 176.551 176.094 0.002 0.000 1.029 335 V CA 0.347 62.545 62.300 -0.169 0.000 0.874 335 V CB 0.852 32.613 31.823 -0.103 0.000 0.985 335 V HN 1.120 nan 8.190 nan 0.000 0.438 336 G N 4.823 113.626 108.800 0.005 0.000 2.829 336 G HA2 -0.151 3.809 3.960 0.000 0.000 0.628 336 G HA3 -0.151 3.809 3.960 0.000 0.000 0.628 336 G C -0.618 174.292 174.900 0.017 0.000 1.412 336 G CA -0.435 44.696 45.100 0.051 0.000 0.864 336 G HN 0.735 nan 8.290 nan 0.000 0.544 337 E N -0.407 119.819 120.200 0.043 0.000 2.248 337 E HA 0.538 4.889 4.350 0.000 0.000 0.272 337 E C 0.465 177.058 176.600 -0.011 0.000 1.008 337 E CA -0.383 56.010 56.400 -0.012 0.000 0.856 337 E CB 0.916 30.598 29.700 -0.030 0.000 1.120 337 E HN 0.551 nan 8.360 nan 0.000 0.397 338 T N 2.014 116.516 114.554 -0.087 0.000 2.905 338 T HA -0.076 4.275 4.350 0.000 0.000 0.299 338 T C -0.528 174.037 174.700 -0.225 0.000 1.024 338 T CA 0.542 62.560 62.100 -0.136 0.000 1.151 338 T CB -0.113 68.659 68.868 -0.161 0.000 0.987 338 T HN 0.199 nan 8.240 nan 0.000 0.535 339 F N 4.105 123.713 119.950 -0.569 0.000 2.391 339 F HA 0.352 4.879 4.527 0.000 0.000 0.359 339 F C 0.487 175.949 175.800 -0.563 0.000 1.122 339 F CA -0.909 56.640 58.000 -0.753 0.000 1.120 339 F CB 0.559 38.624 39.000 -1.558 0.000 1.142 339 F HN 0.345 nan 8.300 nan 0.000 0.483 340 K N 5.957 125.802 120.400 -0.926 0.000 2.240 340 K HA 0.481 4.801 4.320 0.000 0.000 0.271 340 K C -1.140 174.980 176.600 -0.799 0.000 1.018 340 K CA -0.815 54.910 56.287 -0.936 0.000 0.874 340 K CB 1.903 33.526 32.500 -1.462 0.000 1.098 340 K HN 0.319 nan 8.250 nan 0.000 0.458 341 V N 5.163 124.759 119.914 -0.531 0.000 2.383 341 V HA 0.193 4.313 4.120 0.000 0.000 0.275 341 V C -2.194 173.877 176.094 -0.037 0.000 1.036 341 V CA -2.354 59.749 62.300 -0.328 0.000 0.889 341 V CB 0.867 32.370 31.823 -0.533 0.000 0.985 341 V HN 0.604 nan 8.190 nan 0.000 0.459 342 P HA 0.139 nan 4.420 nan 0.000 0.269 342 P C 0.855 178.280 177.300 0.209 0.000 1.209 342 P CA 0.188 63.327 63.100 0.064 0.000 0.776 342 P CB 0.684 32.395 31.700 0.018 0.000 0.876 343 S N 1.130 116.932 115.700 0.170 0.000 2.440 343 S HA -0.132 4.339 4.470 0.000 0.000 0.238 343 S C 1.689 176.405 174.600 0.193 0.000 1.010 343 S CA 1.673 60.050 58.200 0.295 0.000 0.972 343 S CB -0.772 62.516 63.200 0.147 0.000 0.774 343 S HN 0.656 nan 8.310 nan 0.000 0.501 344 S N -0.886 114.885 115.700 0.118 0.000 2.603 344 S HA 0.037 4.507 4.470 0.000 0.000 0.229 344 S C 0.630 175.299 174.600 0.115 0.000 0.972 344 S CA -0.040 58.208 58.200 0.080 0.000 0.935 344 S CB -0.552 62.672 63.200 0.039 0.000 0.769 344 S HN 0.431 nan 8.310 nan 0.000 0.536 345 C N 3.969 123.395 119.300 0.209 0.000 2.566 345 C HA 0.454 4.915 4.460 0.000 0.000 0.300 345 C C -0.912 174.299 174.990 0.369 0.000 1.147 345 C CA -1.676 57.490 59.018 0.246 0.000 1.644 345 C CB 0.519 28.405 27.740 0.243 0.000 1.691 345 C HN 0.425 nan 8.230 nan 0.000 0.440 346 P HA -0.134 nan 4.420 nan 0.000 0.217 346 P C 0.010 177.378 177.300 0.113 0.000 1.148 346 P CA 1.501 64.587 63.100 -0.022 0.000 0.834 346 P CB 0.333 31.996 31.700 -0.061 0.000 0.783 347 I N -0.826 119.884 120.570 0.233 0.000 2.466 347 I HA 0.325 4.495 4.170 0.000 0.000 0.289 347 I C -0.244 176.071 176.117 0.330 0.000 1.026 347 I CA -1.003 60.465 61.300 0.281 0.000 1.078 347 I CB 2.416 40.519 38.000 0.171 0.000 1.249 347 I HN -0.313 nan 8.210 nan 0.000 0.429 348 V N 4.957 125.106 119.914 0.392 0.000 2.769 348 V HA 0.709 4.830 4.120 0.000 0.000 0.312 348 V C -0.577 175.677 176.094 0.268 0.000 1.061 348 V CA -0.021 62.475 62.300 0.326 0.000 0.931 348 V CB 2.444 34.469 31.823 0.336 0.000 1.010 348 V HN 0.840 nan 8.190 nan 0.000 0.433 349 T N 5.273 119.951 114.554 0.207 0.000 2.792 349 T HA 0.544 4.894 4.350 0.000 0.000 0.280 349 T C -0.707 174.073 174.700 0.134 0.000 0.990 349 T CA -0.312 61.890 62.100 0.169 0.000 0.960 349 T CB 1.442 70.380 68.868 0.116 0.000 0.939 349 T HN 0.500 nan 8.240 nan 0.000 0.439 350 V N 4.789 124.805 119.914 0.170 0.000 2.284 350 V HA 0.345 4.465 4.120 0.000 0.000 0.274 350 V C -0.463 175.628 176.094 -0.006 0.000 1.023 350 V CA -0.879 61.474 62.300 0.089 0.000 0.808 350 V CB 0.536 32.527 31.823 0.281 0.000 1.035 350 V HN 1.007 nan 8.190 nan 0.000 0.445 351 D N 2.681 123.017 120.400 -0.107 0.000 2.340 351 D HA 0.493 5.133 4.640 0.000 0.000 0.243 351 D C 1.122 177.245 176.300 -0.295 0.000 0.988 351 D CA -0.392 53.556 54.000 -0.087 0.000 0.959 351 D CB 1.825 42.764 40.800 0.233 0.000 1.226 351 D HN 0.295 nan 8.370 nan 0.000 0.509 352 G N -0.783 107.789 108.800 -0.381 0.000 3.124 352 G HA2 0.042 4.002 3.960 0.000 0.000 0.212 352 G HA3 0.042 4.002 3.960 0.000 0.000 0.212 352 G C -0.189 174.406 174.900 -0.508 0.000 1.181 352 G CA 0.056 44.846 45.100 -0.516 0.000 0.803 352 G HN 0.320 nan 8.290 nan 0.000 0.529 353 Y N -0.647 119.507 120.300 -0.243 0.000 2.557 353 Y HA 0.300 4.850 4.550 0.000 0.000 0.436 353 Y C 1.501 177.286 175.900 -0.191 0.000 1.403 353 Y CA 0.230 58.222 58.100 -0.180 0.000 1.960 353 Y CB 0.373 38.757 38.460 -0.127 0.000 1.785 353 Y HN 0.036 nan 8.280 nan 0.000 0.640 354 V N -2.399 117.548 119.914 0.055 0.000 3.070 354 V HA 0.266 4.387 4.120 0.000 0.000 0.355 354 V C -0.613 175.472 176.094 -0.015 0.000 1.400 354 V CA -0.390 61.892 62.300 -0.031 0.000 1.170 354 V CB 0.192 31.991 31.823 -0.041 0.000 1.169 354 V HN 0.677 nan 8.190 nan 0.000 0.554 355 D N 3.324 123.723 120.400 -0.001 0.000 2.336 355 D HA 0.272 4.912 4.640 0.000 0.000 0.249 355 D C -1.095 175.212 176.300 0.010 0.000 1.213 355 D CA -1.206 52.796 54.000 0.003 0.000 0.870 355 D CB 2.421 43.223 40.800 0.004 0.000 1.076 355 D HN 0.270 nan 8.370 nan 0.000 0.483 356 P HA -0.104 nan 4.420 nan 0.000 0.216 356 P C 0.363 177.712 177.300 0.081 0.000 1.153 356 P CA 0.232 63.355 63.100 0.040 0.000 0.848 356 P CB 0.113 31.828 31.700 0.025 0.000 0.787 357 S N 0.385 116.126 115.700 0.069 0.000 2.626 357 S HA 0.159 4.629 4.470 0.000 0.000 0.303 357 S C 1.724 176.417 174.600 0.155 0.000 1.256 357 S CA 0.203 58.457 58.200 0.089 0.000 1.069 357 S CB 0.264 63.502 63.200 0.063 0.000 0.807 357 S HN 0.289 nan 8.310 nan 0.000 0.500 358 G N 3.078 111.998 108.800 0.200 0.000 2.813 358 G HA2 0.305 4.265 3.960 0.000 0.000 0.208 358 G HA3 0.305 4.265 3.960 0.000 0.000 0.208 358 G C 1.167 176.283 174.900 0.360 0.000 1.395 358 G CA 0.551 45.873 45.100 0.371 0.000 0.849 358 G HN 1.301 nan 8.290 nan 0.000 0.617 359 G N 1.017 109.935 108.800 0.197 0.000 2.665 359 G HA2 -0.417 3.543 3.960 0.000 0.000 0.326 359 G HA3 -0.417 3.543 3.960 0.000 0.000 0.326 359 G C 1.029 176.079 174.900 0.250 0.000 1.231 359 G CA 1.765 46.965 45.100 0.166 0.000 0.992 359 G HN 1.084 nan 8.290 nan 0.000 0.549 360 D N 0.827 121.361 120.400 0.224 0.000 2.360 360 D HA 0.153 4.794 4.640 0.000 0.000 0.210 360 D C 1.258 177.695 176.300 0.229 0.000 1.047 360 D CA 0.338 54.477 54.000 0.232 0.000 0.854 360 D CB 0.138 41.032 40.800 0.158 0.000 0.936 360 D HN 0.577 nan 8.370 nan 0.000 0.514 361 R N -0.003 120.617 120.500 0.200 0.000 2.494 361 R HA 0.380 4.721 4.340 0.000 0.000 0.305 361 R C -1.376 174.873 176.300 -0.085 0.000 0.959 361 R CA -0.825 55.320 56.100 0.074 0.000 0.864 361 R CB 1.540 31.861 30.300 0.036 0.000 1.159 361 R HN -0.051 nan 8.270 nan 0.000 0.446 362 F N 4.210 123.850 119.950 -0.517 0.000 2.359 362 F HA 0.308 4.835 4.527 0.000 0.000 0.370 362 F C -0.739 174.783 175.800 -0.463 0.000 1.077 362 F CA -1.768 55.675 58.000 -0.928 0.000 1.136 362 F CB 0.500 38.738 39.000 -1.270 0.000 1.387 362 F HN 0.472 nan 8.300 nan 0.000 0.468 363 C N 7.289 126.363 119.300 -0.377 0.000 2.416 363 C HA 0.194 4.654 4.460 0.000 0.000 0.355 363 C C 1.616 176.230 174.990 -0.628 0.000 1.211 363 C CA -0.689 58.093 59.018 -0.393 0.000 1.699 363 C CB -0.676 26.963 27.740 -0.167 0.000 2.310 363 C HN 0.703 nan 8.230 nan 0.000 0.539 364 L N 3.196 123.934 121.223 -0.809 0.000 2.395 364 L HA 0.116 4.456 4.340 0.000 0.000 0.218 364 L C 2.464 178.951 176.870 -0.639 0.000 1.130 364 L CA 1.266 55.520 54.840 -0.977 0.000 0.826 364 L CB -1.246 40.081 42.059 -1.220 0.000 0.941 364 L HN 0.903 nan 8.230 nan 0.000 0.451 365 G N -0.131 108.394 108.800 -0.458 0.000 2.598 365 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 365 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 365 G C 1.234 175.992 174.900 -0.236 0.000 1.131 365 G CA 0.584 45.487 45.100 -0.327 0.000 0.785 365 G HN 0.606 nan 8.290 nan 0.000 0.539 366 Q N -0.327 119.335 119.800 -0.231 0.000 2.204 366 Q HA 0.440 4.780 4.340 0.000 0.000 0.209 366 Q C 0.174 176.096 176.000 -0.130 0.000 0.861 366 Q CA -0.204 55.511 55.803 -0.147 0.000 0.971 366 Q CB 0.083 28.758 28.738 -0.104 0.000 1.095 366 Q HN 0.248 nan 8.270 nan 0.000 0.486 367 L N 1.144 122.263 121.223 -0.172 0.000 2.282 367 L HA 0.486 4.826 4.340 0.000 0.000 0.288 367 L C -0.279 176.559 176.870 -0.052 0.000 1.033 367 L CA -0.793 53.986 54.840 -0.101 0.000 0.807 367 L CB 1.779 43.765 42.059 -0.121 0.000 1.209 367 L HN 0.096 nan 8.230 nan 0.000 0.423 368 S N 2.420 118.101 115.700 -0.032 0.000 2.616 368 S HA 0.483 4.953 4.470 0.000 0.000 0.277 368 S C -0.422 174.166 174.600 -0.020 0.000 1.234 368 S CA -0.596 57.586 58.200 -0.030 0.000 1.028 368 S CB 1.309 64.487 63.200 -0.038 0.000 0.988 368 S HN 0.650 nan 8.310 nan 0.000 0.522 369 N N 0.284 118.967 118.700 -0.029 0.000 2.648 369 N HA 0.116 4.856 4.740 0.000 0.000 0.272 369 N C 0.257 175.727 175.510 -0.067 0.000 1.118 369 N CA -0.515 52.512 53.050 -0.037 0.000 0.973 369 N CB 0.903 39.393 38.487 0.005 0.000 1.565 369 N HN 0.269 nan 8.380 nan 0.000 0.542 370 V N 1.301 121.125 119.914 -0.150 0.000 2.427 370 V HA -0.089 4.031 4.120 0.000 0.000 0.248 370 V C 1.621 177.616 176.094 -0.165 0.000 1.051 370 V CA 1.423 63.607 62.300 -0.194 0.000 1.048 370 V CB -0.800 30.844 31.823 -0.299 0.000 0.666 370 V HN 0.684 nan 8.190 nan 0.000 0.456 371 H N 0.697 119.755 119.070 -0.019 0.000 2.495 371 H HA 0.136 4.692 4.556 0.000 0.000 0.287 371 H C 1.538 176.859 175.328 -0.012 0.000 1.033 371 H CA 0.769 56.808 56.048 -0.015 0.000 1.307 371 H CB -0.242 29.509 29.762 -0.018 0.000 1.401 371 H HN 0.483 nan 8.280 nan 0.000 0.555 372 R N 2.447 122.998 120.500 0.085 0.000 2.538 372 R HA -0.069 4.272 4.340 0.000 0.000 0.273 372 R C 0.248 176.570 176.300 0.037 0.000 0.967 372 R CA 0.765 56.894 56.100 0.048 0.000 1.101 372 R CB 0.408 30.721 30.300 0.020 0.000 0.908 372 R HN 0.301 nan 8.270 nan 0.000 0.411 373 T N 0.466 115.040 114.554 0.033 0.000 2.876 373 T HA 0.248 4.599 4.350 0.000 0.000 0.277 373 T C 0.648 175.358 174.700 0.016 0.000 0.997 373 T CA -0.759 61.356 62.100 0.025 0.000 0.966 373 T CB 0.978 69.863 68.868 0.028 0.000 1.312 373 T HN 0.581 nan 8.240 nan 0.000 0.598 374 E N 0.378 120.586 120.200 0.015 0.000 2.158 374 E HA 0.224 4.574 4.350 0.000 0.000 0.191 374 E C 2.174 178.784 176.600 0.017 0.000 0.982 374 E CA 0.989 57.395 56.400 0.011 0.000 0.823 374 E CB -0.855 28.852 29.700 0.012 0.000 0.766 374 E HN 0.692 nan 8.360 nan 0.000 0.468 375 A N 0.937 123.771 122.820 0.024 0.000 1.930 375 A HA -0.083 4.237 4.320 0.000 0.000 0.217 375 A C 2.172 179.777 177.584 0.036 0.000 1.175 375 A CA 1.046 53.102 52.037 0.032 0.000 0.627 375 A CB -0.514 18.506 19.000 0.033 0.000 0.815 375 A HN 0.212 nan 8.150 nan 0.000 0.443 376 I N -1.305 119.283 120.570 0.030 0.000 2.480 376 I HA -0.092 4.078 4.170 0.000 0.000 0.251 376 I C 2.434 178.556 176.117 0.009 0.000 1.124 376 I CA 0.661 61.981 61.300 0.033 0.000 1.444 376 I CB -0.330 37.694 38.000 0.040 0.000 1.098 376 I HN 0.256 nan 8.210 nan 0.000 0.428 377 E N 1.469 121.665 120.200 -0.007 0.000 2.085 377 E HA -0.252 4.098 4.350 0.000 0.000 0.194 377 E C 2.190 178.752 176.600 -0.064 0.000 0.994 377 E CA 1.154 57.531 56.400 -0.039 0.000 0.801 377 E CB -0.170 29.510 29.700 -0.035 0.000 0.743 377 E HN 0.343 nan 8.360 nan 0.000 0.453 378 R N 0.351 120.834 120.500 -0.028 0.000 2.096 378 R HA -0.168 4.172 4.340 0.000 0.000 0.229 378 R C 2.253 178.542 176.300 -0.018 0.000 1.134 378 R CA 1.712 57.802 56.100 -0.016 0.000 0.917 378 R CB -0.536 29.794 30.300 0.050 0.000 0.832 378 R HN 0.112 nan 8.270 nan 0.000 0.430 379 A N 1.397 124.251 122.820 0.056 0.000 1.892 379 A HA -0.228 4.092 4.320 0.000 0.000 0.218 379 A C 2.302 179.877 177.584 -0.014 0.000 1.188 379 A CA 1.983 54.077 52.037 0.094 0.000 0.631 379 A CB -0.656 18.402 19.000 0.097 0.000 0.822 379 A HN 0.490 nan 8.150 nan 0.000 0.447 380 R N -1.305 119.159 120.500 -0.059 0.000 2.117 380 R HA -0.159 4.181 4.340 0.000 0.000 0.243 380 R C 1.876 178.020 176.300 -0.260 0.000 1.143 380 R CA 1.381 57.397 56.100 -0.141 0.000 0.968 380 R CB -0.570 29.656 30.300 -0.124 0.000 0.863 380 R HN 0.421 nan 8.270 nan 0.000 0.444 381 L N 0.227 121.254 121.223 -0.327 0.000 2.187 381 L HA -0.202 4.138 4.340 0.000 0.000 0.213 381 L C 1.691 178.189 176.870 -0.621 0.000 1.100 381 L CA 1.763 56.303 54.840 -0.501 0.000 0.765 381 L CB -0.401 41.283 42.059 -0.625 0.000 0.904 381 L HN 0.294 nan 8.230 nan 0.000 0.437 382 H N -2.273 116.657 119.070 -0.234 0.000 2.586 382 H HA 0.225 4.781 4.556 0.000 0.000 0.273 382 H C 2.230 177.389 175.328 -0.282 0.000 0.997 382 H CA 0.089 55.936 56.048 -0.334 0.000 1.177 382 H CB 0.324 29.718 29.762 -0.613 0.000 1.471 382 H HN 0.308 nan 8.280 nan 0.000 0.538 383 I N 0.802 121.261 120.570 -0.185 0.000 2.185 383 I HA -0.268 3.902 4.170 0.000 0.000 0.246 383 I C 1.869 177.915 176.117 -0.118 0.000 1.088 383 I CA 1.254 62.433 61.300 -0.202 0.000 1.347 383 I CB -0.443 37.261 38.000 -0.494 0.000 1.041 383 I HN 0.373 nan 8.210 nan 0.000 0.415 384 G N 0.976 109.650 108.800 -0.210 0.000 2.574 384 G HA2 -0.382 3.578 3.960 0.000 0.000 0.282 384 G HA3 -0.382 3.578 3.960 0.000 0.000 0.282 384 G C 0.612 175.578 174.900 0.111 0.000 1.257 384 G CA 0.529 45.564 45.100 -0.107 0.000 0.956 384 G HN 0.375 nan 8.290 nan 0.000 0.560 385 K N 2.075 122.660 120.400 0.308 0.000 2.585 385 K HA 0.213 4.533 4.320 0.000 0.000 0.194 385 K C 2.001 178.741 176.600 0.234 0.000 1.037 385 K CA 0.991 57.477 56.287 0.332 0.000 0.964 385 K CB -0.719 31.907 32.500 0.210 0.000 0.787 385 K HN 1.593 nan 8.250 nan 0.000 0.488 386 G N 1.190 110.113 108.800 0.206 0.000 2.602 386 G HA2 -0.377 3.583 3.960 0.000 0.000 0.306 386 G HA3 -0.377 3.583 3.960 0.000 0.000 0.306 386 G C 0.309 175.438 174.900 0.382 0.000 1.301 386 G CA 0.590 45.880 45.100 0.316 0.000 0.974 386 G HN 0.339 nan 8.290 nan 0.000 0.547 387 V N -3.845 116.333 119.914 0.440 0.000 3.221 387 V HA 0.946 5.066 4.120 0.000 0.000 0.305 387 V C -0.150 176.107 176.094 0.272 0.000 1.263 387 V CA -0.096 62.391 62.300 0.311 0.000 1.048 387 V CB 1.649 33.622 31.823 0.251 0.000 1.203 387 V HN 1.111 nan 8.190 nan 0.000 0.476 388 Q N -0.042 119.915 119.800 0.262 0.000 2.379 388 Q HA 0.698 5.038 4.340 0.000 0.000 0.278 388 Q C -1.915 174.275 176.000 0.318 0.000 1.068 388 Q CA -0.673 55.292 55.803 0.271 0.000 0.816 388 Q CB 2.854 31.734 28.738 0.237 0.000 1.387 388 Q HN 0.744 nan 8.270 nan 0.000 0.413 389 L N 1.363 122.809 121.223 0.371 0.000 2.404 389 L HA 0.548 4.888 4.340 0.000 0.000 0.272 389 L C -0.648 176.559 176.870 0.563 0.000 0.980 389 L CA -0.488 54.636 54.840 0.474 0.000 0.836 389 L CB 1.938 44.293 42.059 0.494 0.000 1.238 389 L HN 0.568 nan 8.230 nan 0.000 0.408 390 E N 2.376 122.814 120.200 0.397 0.000 2.199 390 E HA 0.344 4.695 4.350 0.000 0.000 0.269 390 E C -1.599 174.895 176.600 -0.177 0.000 0.899 390 E CA -0.624 55.872 56.400 0.160 0.000 0.772 390 E CB 2.576 32.401 29.700 0.209 0.000 1.155 390 E HN 0.659 nan 8.360 nan 0.000 0.408 391 C N 5.815 124.704 119.300 -0.684 0.000 2.239 391 C HA 0.391 4.851 4.460 0.000 0.000 0.325 391 C C 0.931 175.721 174.990 -0.334 0.000 1.231 391 C CA -0.333 58.202 59.018 -0.804 0.000 1.652 391 C CB -0.524 26.234 27.740 -1.637 0.000 2.284 391 C HN 0.908 nan 8.230 nan 0.000 0.499 392 K N 3.138 123.477 120.400 -0.101 0.000 2.102 392 K HA 0.222 4.542 4.320 0.000 0.000 0.206 392 K C 1.092 177.670 176.600 -0.037 0.000 1.031 392 K CA 0.599 56.863 56.287 -0.038 0.000 0.962 392 K CB 0.074 32.614 32.500 0.065 0.000 0.811 392 K HN 0.681 nan 8.250 nan 0.000 0.453 393 G N 1.156 109.956 108.800 -0.001 0.000 2.873 393 G HA2 0.137 4.098 3.960 0.000 0.000 0.340 393 G HA3 0.137 4.098 3.960 0.000 0.000 0.340 393 G C -0.064 174.832 174.900 -0.008 0.000 1.171 393 G CA -0.108 44.987 45.100 -0.009 0.000 1.113 393 G HN 0.433 nan 8.290 nan 0.000 0.471 394 E N 1.099 121.293 120.200 -0.010 0.000 4.537 394 E HA -0.292 4.059 4.350 0.000 0.000 0.247 394 E C 1.181 177.821 176.600 0.066 0.000 0.792 394 E CA 2.110 58.521 56.400 0.018 0.000 1.356 394 E CB -1.232 28.474 29.700 0.009 0.000 1.709 394 E HN 1.244 nan 8.360 nan 0.000 0.385 395 G N 0.286 109.131 108.800 0.075 0.000 4.882 395 G HA2 0.173 4.133 3.960 0.000 0.000 0.210 395 G HA3 0.173 4.133 3.960 0.000 0.000 0.210 395 G C -1.149 173.895 174.900 0.240 0.000 0.811 395 G CA 0.015 45.231 45.100 0.194 0.000 0.832 395 G HN 0.139 nan 8.290 nan 0.000 0.467 396 D N 0.804 121.263 120.400 0.098 0.000 2.233 396 D HA 0.550 5.190 4.640 0.000 0.000 0.240 396 D C -0.026 176.347 176.300 0.121 0.000 1.074 396 D CA -0.087 53.956 54.000 0.071 0.000 0.838 396 D CB 2.469 43.261 40.800 -0.014 0.000 1.124 396 D HN 0.003 nan 8.370 nan 0.000 0.475 397 V N 2.993 123.006 119.914 0.165 0.000 2.435 397 V HA 0.492 4.612 4.120 0.000 0.000 0.290 397 V C -0.667 175.443 176.094 0.027 0.000 1.030 397 V CA -0.829 61.568 62.300 0.161 0.000 0.881 397 V CB 1.101 33.089 31.823 0.275 0.000 0.983 397 V HN 0.512 nan 8.190 nan 0.000 0.445 398 W N 2.579 123.899 121.300 0.032 0.000 2.689 398 W HA 0.758 5.418 4.660 0.000 0.000 0.340 398 W C -0.662 175.919 176.519 0.103 0.000 1.060 398 W CA -0.597 56.739 57.345 -0.014 0.000 1.218 398 W CB 2.015 31.393 29.460 -0.138 0.000 1.410 398 W HN 0.323 nan 8.180 nan 0.000 0.528 399 V N 2.989 123.078 119.914 0.292 0.000 2.555 399 V HA 0.599 4.719 4.120 0.000 0.000 0.302 399 V C -0.486 175.835 176.094 0.378 0.000 1.038 399 V CA -1.383 61.090 62.300 0.288 0.000 0.887 399 V CB 1.767 33.688 31.823 0.162 0.000 0.991 399 V HN 0.507 nan 8.190 nan 0.000 0.434 400 R N 3.073 123.796 120.500 0.372 0.000 2.507 400 R HA 0.394 4.734 4.340 0.000 0.000 0.298 400 R C -0.813 175.632 176.300 0.242 0.000 1.087 400 R CA -0.415 55.902 56.100 0.363 0.000 0.917 400 R CB 1.118 31.635 30.300 0.362 0.000 1.173 400 R HN 0.826 nan 8.270 nan 0.000 0.472 401 C N 7.039 126.463 119.300 0.205 0.000 2.658 401 C HA 0.178 4.638 4.460 0.000 0.000 0.376 401 C C 1.065 176.161 174.990 0.177 0.000 1.202 401 C CA -0.524 58.602 59.018 0.179 0.000 1.435 401 C CB -1.344 26.479 27.740 0.138 0.000 2.076 401 C HN 0.831 nan 8.230 nan 0.000 0.569 402 L N 4.896 126.230 121.223 0.184 0.000 2.645 402 L HA 0.198 4.538 4.340 0.000 0.000 0.235 402 L C 1.524 178.501 176.870 0.178 0.000 1.150 402 L CA 0.922 55.858 54.840 0.160 0.000 0.911 402 L CB -1.021 41.124 42.059 0.143 0.000 1.077 402 L HN 0.710 nan 8.230 nan 0.000 0.438 403 S N -1.092 114.732 115.700 0.208 0.000 2.646 403 S HA 0.161 4.632 4.470 0.000 0.000 0.276 403 S C 0.901 175.633 174.600 0.220 0.000 1.222 403 S CA -0.646 57.691 58.200 0.229 0.000 1.014 403 S CB 0.911 64.283 63.200 0.287 0.000 0.991 403 S HN 0.228 nan 8.310 nan 0.000 0.533 404 D N 0.873 121.423 120.400 0.251 0.000 2.277 404 D HA 0.088 4.729 4.640 0.000 0.000 0.208 404 D C 0.126 176.564 176.300 0.229 0.000 0.962 404 D CA 1.229 55.369 54.000 0.233 0.000 0.865 404 D CB -0.136 40.824 40.800 0.267 0.000 0.939 404 D HN 0.519 nan 8.370 nan 0.000 0.510 405 H N -0.528 118.623 119.070 0.136 0.000 2.544 405 H HA 0.636 5.192 4.556 0.000 0.000 0.342 405 H C 0.351 175.758 175.328 0.132 0.000 1.185 405 H CA -0.672 55.457 56.048 0.136 0.000 1.264 405 H CB 0.992 30.849 29.762 0.158 0.000 1.607 405 H HN -0.077 nan 8.280 nan 0.000 0.550 406 A N 0.858 123.796 122.820 0.196 0.000 2.261 406 A HA 0.504 4.824 4.320 0.000 0.000 0.275 406 A C -0.621 177.003 177.584 0.065 0.000 1.246 406 A CA -0.151 51.890 52.037 0.008 0.000 0.810 406 A CB 0.226 19.104 19.000 -0.203 0.000 1.168 406 A HN 0.401 nan 8.150 nan 0.000 0.506 407 V N -1.241 118.572 119.914 -0.169 0.000 2.924 407 V HA 0.403 4.523 4.120 0.000 0.000 0.300 407 V C -1.787 174.165 176.094 -0.237 0.000 1.227 407 V CA -0.335 61.938 62.300 -0.044 0.000 0.954 407 V CB 1.790 33.569 31.823 -0.072 0.000 1.055 407 V HN 0.648 nan 8.190 nan 0.000 0.429 408 F N 3.240 123.181 119.950 -0.015 0.000 2.375 408 F HA 0.669 5.196 4.527 0.000 0.000 0.361 408 F C 0.112 175.975 175.800 0.106 0.000 1.117 408 F CA -0.841 57.159 58.000 -0.000 0.000 1.037 408 F CB 1.694 40.694 39.000 0.001 0.000 1.192 408 F HN 0.157 nan 8.300 nan 0.000 0.452 409 V N 3.210 123.212 119.914 0.145 0.000 2.532 409 V HA 0.390 4.510 4.120 0.000 0.000 0.295 409 V C -0.325 175.876 176.094 0.179 0.000 1.041 409 V CA -0.823 61.568 62.300 0.150 0.000 0.926 409 V CB 1.772 33.621 31.823 0.044 0.000 0.992 409 V HN 0.678 nan 8.190 nan 0.000 0.457 410 Q N 2.412 122.322 119.800 0.184 0.000 2.394 410 Q HA 0.561 4.901 4.340 0.000 0.000 0.259 410 Q C -0.832 175.165 176.000 -0.006 0.000 1.021 410 Q CA -0.049 55.842 55.803 0.146 0.000 0.805 410 Q CB 1.508 30.368 28.738 0.204 0.000 1.226 410 Q HN 0.814 nan 8.270 nan 0.000 0.476 411 S N 2.822 118.504 115.700 -0.031 0.000 2.571 411 S HA 0.340 4.810 4.470 0.000 0.000 0.284 411 S C -0.288 174.332 174.600 0.033 0.000 1.128 411 S CA -0.446 57.714 58.200 -0.067 0.000 0.970 411 S CB 0.688 63.853 63.200 -0.059 0.000 1.039 411 S HN 0.637 nan 8.310 nan 0.000 0.485 412 Y N 2.815 123.188 120.300 0.122 0.000 2.220 412 Y HA -0.009 4.541 4.550 0.000 0.000 0.291 412 Y C 2.002 177.955 175.900 0.089 0.000 1.129 412 Y CA 1.369 59.536 58.100 0.112 0.000 1.161 412 Y CB -0.937 37.606 38.460 0.137 0.000 0.997 412 Y HN 0.927 nan 8.280 nan 0.000 0.522 413 Y N 0.323 120.727 120.300 0.174 0.000 2.207 413 Y HA -0.203 4.348 4.550 0.000 0.000 0.287 413 Y C 1.835 177.711 175.900 -0.039 0.000 1.156 413 Y CA 1.404 59.525 58.100 0.035 0.000 1.182 413 Y CB -0.576 37.872 38.460 -0.021 0.000 0.979 413 Y HN 0.056 nan 8.280 nan 0.000 0.521 414 L N -0.132 120.990 121.223 -0.169 0.000 2.478 414 L HA -0.114 4.226 4.340 0.000 0.000 0.223 414 L C 1.570 178.358 176.870 -0.137 0.000 1.140 414 L CA 0.766 55.369 54.840 -0.396 0.000 0.842 414 L CB -0.372 41.168 42.059 -0.864 0.000 0.953 414 L HN 0.236 nan 8.230 nan 0.000 0.452 415 D N -0.391 120.020 120.400 0.019 0.000 2.162 415 D HA -0.086 4.555 4.640 0.000 0.000 0.205 415 D C 2.207 178.513 176.300 0.010 0.000 0.964 415 D CA 0.442 54.518 54.000 0.126 0.000 0.847 415 D CB -0.040 40.873 40.800 0.189 0.000 0.988 415 D HN 0.060 nan 8.370 nan 0.000 0.480 416 R N 0.943 121.409 120.500 -0.057 0.000 2.127 416 R HA -0.027 4.313 4.340 0.000 0.000 0.238 416 R C 0.862 177.073 176.300 -0.148 0.000 1.134 416 R CA 0.811 56.853 56.100 -0.097 0.000 0.975 416 R CB 0.062 30.293 30.300 -0.114 0.000 0.865 416 R HN 0.393 nan 8.270 nan 0.000 0.447 425 A N 0.592 123.343 122.820 -0.115 0.000 1.663 425 A HA 0.603 4.923 4.320 0.000 0.000 0.152 425 A C 0.480 177.823 177.584 -0.401 0.000 1.634 425 A CA 0.367 52.268 52.037 -0.227 0.000 1.780 425 A CB -0.260 18.827 19.000 0.145 0.000 1.649 425 A HN 1.257 nan 8.150 nan 0.000 1.147 426 V N -0.108 119.594 119.914 -0.353 0.000 5.043 426 V HA -0.269 3.851 4.120 0.000 0.000 0.267 426 V C -0.198 175.756 176.094 -0.233 0.000 0.597 426 V CA 1.727 63.748 62.300 -0.464 0.000 0.703 426 V CB -3.460 28.052 31.823 -0.518 0.000 0.558 426 V HN 0.779 nan 8.190 nan 0.000 1.038 427 H N 0.952 119.917 119.070 -0.174 0.000 3.524 427 H HA 0.351 4.907 4.556 0.000 0.000 0.242 427 H C 0.888 176.060 175.328 -0.259 0.000 1.328 427 H CA 0.975 56.929 56.048 -0.158 0.000 1.534 427 H CB 0.144 29.844 29.762 -0.102 0.000 1.689 427 H HN 0.831 nan 8.280 nan 0.000 0.537 428 K N 4.087 124.294 120.400 -0.322 0.000 2.412 428 K HA 0.072 4.392 4.320 0.000 0.000 0.284 428 K C -0.475 175.760 176.600 -0.608 0.000 1.046 428 K CA -0.154 55.705 56.287 -0.713 0.000 0.999 428 K CB 0.287 32.277 32.500 -0.849 0.000 0.941 428 K HN 0.526 nan 8.250 nan 0.000 0.474 429 I N 5.437 125.693 120.570 -0.522 0.000 2.353 429 I HA 0.114 4.284 4.170 0.000 0.000 0.293 429 I C -0.479 175.408 176.117 -0.383 0.000 0.992 429 I CA -0.926 60.183 61.300 -0.319 0.000 1.268 429 I CB 0.641 38.571 38.000 -0.117 0.000 1.387 429 I HN 0.537 nan 8.210 nan 0.000 0.478 430 Y N 6.638 126.924 120.300 -0.023 0.000 2.304 430 Y HA 0.270 4.821 4.550 0.000 0.000 0.328 430 Y C -1.953 173.972 175.900 0.041 0.000 1.123 430 Y CA -2.550 55.549 58.100 -0.001 0.000 1.218 430 Y CB 0.192 38.653 38.460 0.002 0.000 1.207 430 Y HN 0.384 nan 8.280 nan 0.000 0.495 431 P HA -0.146 nan 4.420 nan 0.000 0.257 431 P C 0.439 177.832 177.300 0.156 0.000 1.153 431 P CA 2.090 65.289 63.100 0.165 0.000 0.762 431 P CB 0.392 32.182 31.700 0.150 0.000 0.743 432 S N 1.067 116.855 115.700 0.147 0.000 2.205 432 S HA -0.206 4.264 4.470 0.000 0.000 0.252 432 S C 0.593 175.292 174.600 0.166 0.000 1.223 432 S CA 0.338 58.618 58.200 0.133 0.000 1.349 432 S CB -2.391 60.872 63.200 0.104 0.000 1.671 432 S HN 0.734 nan 8.310 nan 0.000 0.604 433 A N 1.176 124.111 122.820 0.191 0.000 2.498 433 A HA 0.524 4.844 4.320 0.000 0.000 0.239 433 A C -0.265 177.505 177.584 0.310 0.000 1.068 433 A CA 0.823 52.996 52.037 0.225 0.000 0.766 433 A CB -0.034 19.088 19.000 0.203 0.000 1.003 433 A HN 1.542 nan 8.150 nan 0.000 0.497 434 Y N 3.192 123.599 120.300 0.178 0.000 2.681 434 Y HA 0.547 5.097 4.550 0.000 0.000 0.347 434 Y C -1.198 174.942 175.900 0.400 0.000 1.029 434 Y CA -1.551 56.694 58.100 0.241 0.000 1.279 434 Y CB 0.090 38.648 38.460 0.164 0.000 1.096 434 Y HN 0.494 nan 8.280 nan 0.000 0.580 435 I N 3.733 124.429 120.570 0.210 0.000 2.607 435 I HA 0.377 4.547 4.170 0.000 0.000 0.305 435 I C -0.234 175.706 176.117 -0.295 0.000 0.995 435 I CA -1.007 60.323 61.300 0.050 0.000 1.148 435 I CB 1.611 39.612 38.000 0.002 0.000 1.323 435 I HN 0.338 nan 8.210 nan 0.000 0.461 436 K N 3.389 123.148 120.400 -1.069 0.000 2.227 436 K HA 0.421 4.741 4.320 0.000 0.000 0.280 436 K C 0.319 176.547 176.600 -0.619 0.000 1.041 436 K CA -0.255 54.993 56.287 -1.732 0.000 0.905 436 K CB 0.975 32.114 32.500 -2.269 0.000 1.068 436 K HN 0.578 nan 8.250 nan 0.000 0.470 437 V N 1.713 121.374 119.914 -0.421 0.000 3.605 437 V HA 0.402 4.522 4.120 0.000 0.000 0.284 437 V C -0.316 175.813 176.094 0.058 0.000 1.386 437 V CA -0.273 61.974 62.300 -0.087 0.000 1.053 437 V CB -0.358 31.445 31.823 -0.034 0.000 0.857 437 V HN 0.629 nan 8.190 nan 0.000 0.436 438 F N 1.065 120.777 119.950 -0.397 0.000 2.604 438 F HA 0.638 5.165 4.527 0.000 0.000 0.316 438 F C -1.781 173.693 175.800 -0.543 0.000 1.136 438 F CA -1.033 56.763 58.000 -0.341 0.000 0.989 438 F CB 1.904 40.839 39.000 -0.107 0.000 1.258 438 F HN 0.036 nan 8.300 nan 0.000 0.451 439 D N 6.628 126.287 120.400 -1.234 0.000 2.440 439 D HA 0.148 4.788 4.640 0.000 0.000 0.239 439 D C 0.705 176.377 176.300 -1.047 0.000 1.084 439 D CA -0.313 53.100 54.000 -0.978 0.000 0.843 439 D CB 1.731 42.078 40.800 -0.756 0.000 1.097 439 D HN 0.711 nan 8.370 nan 0.000 0.531 440 L N 5.825 126.578 121.223 -0.785 0.000 1.978 440 L HA -0.176 4.164 4.340 0.000 0.000 0.218 440 L C 2.538 179.286 176.870 -0.203 0.000 1.075 440 L CA 1.947 56.531 54.840 -0.426 0.000 0.767 440 L CB -0.514 41.493 42.059 -0.087 0.000 0.890 440 L HN 0.517 nan 8.230 nan 0.000 0.434 441 R N -0.954 119.465 120.500 -0.136 0.000 2.097 441 R HA -0.253 4.087 4.340 0.000 0.000 0.236 441 R C 2.366 178.660 176.300 -0.009 0.000 1.135 441 R CA 2.332 58.422 56.100 -0.016 0.000 0.934 441 R CB -0.473 29.812 30.300 -0.024 0.000 0.846 441 R HN 0.573 nan 8.270 nan 0.000 0.431 442 Q N -0.320 119.428 119.800 -0.086 0.000 2.152 442 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 442 Q C 2.418 178.405 176.000 -0.021 0.000 0.985 442 Q CA 1.779 57.559 55.803 -0.039 0.000 0.863 442 Q CB -0.285 28.452 28.738 -0.002 0.000 0.904 442 Q HN 0.525 nan 8.270 nan 0.000 0.422 443 C N -0.188 119.067 119.300 -0.075 0.000 2.496 443 C HA -0.188 4.272 4.460 0.000 0.000 0.281 443 C C 2.603 177.664 174.990 0.119 0.000 1.250 443 C CA 1.478 60.539 59.018 0.072 0.000 1.717 443 C CB -1.051 26.779 27.740 0.150 0.000 2.082 443 C HN 0.683 nan 8.230 nan 0.000 0.472 444 H N 0.939 120.031 119.070 0.036 0.000 2.267 444 H HA -0.217 4.340 4.556 0.000 0.000 0.291 444 H C 2.353 177.701 175.328 0.032 0.000 1.094 444 H CA 2.902 58.978 56.048 0.047 0.000 1.227 444 H CB -0.580 29.198 29.762 0.027 0.000 1.351 444 H HN 0.456 nan 8.280 nan 0.000 0.483 445 R N -0.037 120.376 120.500 -0.146 0.000 2.132 445 R HA -0.238 4.102 4.340 0.000 0.000 0.233 445 R C 2.513 178.725 176.300 -0.147 0.000 1.125 445 R CA 2.220 58.206 56.100 -0.191 0.000 0.914 445 R CB -0.818 29.444 30.300 -0.063 0.000 0.845 445 R HN 0.423 nan 8.270 nan 0.000 0.431 446 Q N -0.168 119.594 119.800 -0.065 0.000 2.325 446 Q HA -0.182 4.158 4.340 0.000 0.000 0.211 446 Q C 1.826 177.802 176.000 -0.040 0.000 0.988 446 Q CA 2.055 57.832 55.803 -0.044 0.000 0.887 446 Q CB -0.124 28.604 28.738 -0.016 0.000 0.915 446 Q HN 0.495 nan 8.270 nan 0.000 0.440 447 M N -0.921 118.656 119.600 -0.039 0.000 2.081 447 M HA -0.165 4.315 4.480 0.000 0.000 0.261 447 M C 2.112 178.386 176.300 -0.042 0.000 1.075 447 M CA 1.756 57.050 55.300 -0.010 0.000 1.133 447 M CB -0.248 32.375 32.600 0.039 0.000 1.330 447 M HN 0.194 nan 8.290 nan 0.000 0.414 448 Q N -0.051 119.683 119.800 -0.109 0.000 2.248 448 Q HA -0.284 4.056 4.340 0.000 0.000 0.208 448 Q C 1.929 177.892 176.000 -0.062 0.000 0.984 448 Q CA 1.529 57.276 55.803 -0.093 0.000 0.875 448 Q CB -0.380 28.259 28.738 -0.165 0.000 0.910 448 Q HN 0.477 nan 8.270 nan 0.000 0.433 449 Q N 0.384 120.143 119.800 -0.069 0.000 2.135 449 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 449 Q C 1.955 177.935 176.000 -0.033 0.000 0.981 449 Q CA 1.390 57.164 55.803 -0.049 0.000 0.856 449 Q CB 0.225 28.932 28.738 -0.053 0.000 0.902 449 Q HN 0.328 nan 8.270 nan 0.000 0.425 450 Q N -1.251 118.532 119.800 -0.027 0.000 2.250 450 Q HA 0.096 4.436 4.340 0.000 0.000 0.200 450 Q C 1.962 177.960 176.000 -0.004 0.000 0.941 450 Q CA 1.088 56.882 55.803 -0.015 0.000 0.872 450 Q CB -0.126 28.607 28.738 -0.009 0.000 0.965 450 Q HN 0.448 nan 8.270 nan 0.000 0.480 451 A N 1.279 124.098 122.820 -0.001 0.000 1.969 451 A HA -0.002 4.319 4.320 0.000 0.000 0.218 451 A C 2.285 179.872 177.584 0.004 0.000 1.169 451 A CA 1.586 53.628 52.037 0.009 0.000 0.635 451 A CB -0.460 18.550 19.000 0.017 0.000 0.810 451 A HN 0.324 nan 8.150 nan 0.000 0.445 452 A N 0.019 122.836 122.820 -0.005 0.000 1.841 452 A HA -0.106 4.214 4.320 0.000 0.000 0.214 452 A C 2.480 180.062 177.584 -0.004 0.000 1.195 452 A CA 2.617 54.651 52.037 -0.005 0.000 0.611 452 A CB -1.585 17.407 19.000 -0.013 0.000 0.835 452 A HN 0.817 nan 8.150 nan 0.000 0.443 453 T N -1.867 112.683 114.554 -0.007 0.000 2.849 453 T HA -0.004 4.346 4.350 0.000 0.000 0.270 453 T C 1.784 176.483 174.700 -0.002 0.000 1.066 453 T CA 1.845 63.941 62.100 -0.006 0.000 1.130 453 T CB -0.505 68.357 68.868 -0.010 0.000 0.864 453 T HN 0.583 nan 8.240 nan 0.000 0.481 454 A N 1.454 124.274 122.820 0.001 0.000 1.897 454 A HA 0.117 4.437 4.320 0.000 0.000 0.215 454 A C 1.667 179.254 177.584 0.005 0.000 1.181 454 A CA 0.390 52.430 52.037 0.004 0.000 0.620 454 A CB -0.509 18.495 19.000 0.008 0.000 0.821 454 A HN 0.689 nan 8.150 nan 0.000 0.443 491 G N 2.631 111.447 108.800 0.027 0.000 2.788 491 G HA2 0.510 4.470 3.960 0.000 0.000 0.293 491 G HA3 0.510 4.470 3.960 0.000 0.000 0.293 491 G C 0.654 175.579 174.900 0.041 0.000 1.305 491 G CA -0.251 44.868 45.100 0.030 0.000 1.005 491 G HN 0.242 nan 8.290 nan 0.000 0.496 492 V N -0.176 119.764 119.914 0.044 0.000 2.453 492 V HA -0.138 3.982 4.120 0.000 0.000 0.252 492 V C 1.856 177.988 176.094 0.064 0.000 1.068 492 V CA 2.803 65.137 62.300 0.056 0.000 1.070 492 V CB -0.352 31.502 31.823 0.052 0.000 0.664 492 V HN 0.667 nan 8.190 nan 0.000 0.461 493 D N -0.587 119.848 120.400 0.058 0.000 2.277 493 D HA -0.081 4.559 4.640 0.000 0.000 0.208 493 D C 1.743 178.086 176.300 0.072 0.000 0.962 493 D CA 1.164 55.203 54.000 0.066 0.000 0.865 493 D CB -0.036 40.798 40.800 0.056 0.000 0.939 493 D HN 0.591 nan 8.370 nan 0.000 0.510 494 D N 0.906 121.345 120.400 0.065 0.000 2.120 494 D HA -0.070 4.570 4.640 0.000 0.000 0.202 494 D C 2.318 178.671 176.300 0.088 0.000 0.972 494 D CA 0.358 54.400 54.000 0.069 0.000 0.837 494 D CB 0.007 40.835 40.800 0.046 0.000 0.989 494 D HN 0.256 nan 8.370 nan 0.000 0.469 495 L N 1.275 122.544 121.223 0.078 0.000 2.313 495 L HA 0.041 4.381 4.340 0.000 0.000 0.214 495 L C 2.412 179.354 176.870 0.121 0.000 1.119 495 L CA 0.707 55.601 54.840 0.090 0.000 0.809 495 L CB -0.144 41.957 42.059 0.071 0.000 0.933 495 L HN -0.119 nan 8.230 nan 0.000 0.449 496 R N 0.229 120.795 120.500 0.110 0.000 2.189 496 R HA -0.090 4.250 4.340 0.000 0.000 0.223 496 R C 1.912 178.270 176.300 0.097 0.000 1.092 496 R CA 0.792 56.956 56.100 0.107 0.000 0.989 496 R CB -0.549 29.813 30.300 0.103 0.000 0.876 496 R HN 0.399 nan 8.270 nan 0.000 0.457 497 R N 1.092 121.671 120.500 0.132 0.000 2.105 497 R HA -0.071 4.269 4.340 0.000 0.000 0.239 497 R C 2.293 178.739 176.300 0.243 0.000 1.135 497 R CA 1.663 57.853 56.100 0.151 0.000 0.967 497 R CB -0.564 29.897 30.300 0.268 0.000 0.861 497 R HN 0.280 nan 8.270 nan 0.000 0.442 498 L N -0.238 121.217 121.223 0.387 0.000 2.265 498 L HA -0.186 4.154 4.340 0.000 0.000 0.215 498 L C 1.858 178.909 176.870 0.301 0.000 1.117 498 L CA 0.657 55.781 54.840 0.474 0.000 0.782 498 L CB -0.310 41.944 42.059 0.324 0.000 0.914 498 L HN 0.297 nan 8.230 nan 0.000 0.441 499 C N -0.666 118.710 119.300 0.127 0.000 2.791 499 C HA 0.350 4.810 4.460 0.000 0.000 0.270 499 C C 1.142 176.001 174.990 -0.218 0.000 1.257 499 C CA -0.703 58.306 59.018 -0.015 0.000 1.699 499 C CB -0.934 26.846 27.740 0.067 0.000 1.904 499 C HN 0.207 nan 8.230 nan 0.000 0.603 500 I N 0.643 121.080 120.570 -0.223 0.000 2.648 500 I HA 0.482 4.652 4.170 0.000 0.000 0.304 500 I C -0.576 175.380 176.117 -0.268 0.000 1.009 500 I CA -0.465 60.642 61.300 -0.323 0.000 1.114 500 I CB 1.663 39.438 38.000 -0.375 0.000 1.293 500 I HN -0.039 nan 8.210 nan 0.000 0.449 501 L N 5.226 126.329 121.223 -0.199 0.000 2.401 501 L HA 0.577 4.917 4.340 0.000 0.000 0.266 501 L C -0.672 176.186 176.870 -0.020 0.000 0.991 501 L CA -0.659 54.115 54.840 -0.110 0.000 0.818 501 L CB 2.173 44.193 42.059 -0.066 0.000 1.321 501 L HN 0.513 nan 8.230 nan 0.000 0.413 502 R N 3.464 123.972 120.500 0.013 0.000 2.670 502 R HA 0.724 5.064 4.340 0.000 0.000 0.289 502 R C -1.166 175.212 176.300 0.130 0.000 0.965 502 R CA -0.731 55.416 56.100 0.078 0.000 0.899 502 R CB 2.744 33.010 30.300 -0.055 0.000 1.173 502 R HN 0.546 nan 8.270 nan 0.000 0.456 503 M N 1.818 121.521 119.600 0.173 0.000 2.182 503 M HA 0.192 4.672 4.480 0.000 0.000 0.266 503 M C -1.457 174.913 176.300 0.118 0.000 0.989 503 M CA -0.262 55.116 55.300 0.129 0.000 1.003 503 M CB 2.117 34.726 32.600 0.014 0.000 1.812 503 M HN 0.541 nan 8.290 nan 0.000 0.472 504 S N 3.865 119.675 115.700 0.185 0.000 2.499 504 S HA 0.634 5.104 4.470 0.000 0.000 0.279 504 S C -0.993 173.729 174.600 0.204 0.000 1.219 504 S CA -0.365 57.962 58.200 0.212 0.000 1.062 504 S CB 0.419 63.684 63.200 0.108 0.000 0.978 504 S HN 0.539 nan 8.310 nan 0.000 0.489 505 F N 5.061 125.185 119.950 0.289 0.000 2.394 505 F HA 0.434 4.961 4.527 0.000 0.000 0.340 505 F C 1.333 177.267 175.800 0.223 0.000 1.105 505 F CA -0.015 58.136 58.000 0.251 0.000 1.124 505 F CB 0.957 40.067 39.000 0.182 0.000 1.145 505 F HN 0.525 nan 8.300 nan 0.000 0.505 506 V N -0.873 119.309 119.914 0.448 0.000 0.648 506 V HA -0.403 3.717 4.120 0.000 0.000 0.092 506 V C 0.746 177.005 176.094 0.274 0.000 1.340 506 V CA 1.379 63.893 62.300 0.357 0.000 3.233 506 V CB -1.385 30.579 31.823 0.234 0.000 0.475 506 V HN 0.700 nan 8.190 nan 0.000 0.473 507 K N 1.749 122.188 120.400 0.065 0.000 2.180 507 K HA 0.558 4.878 4.320 0.000 0.000 0.251 507 K C 0.187 176.293 176.600 -0.822 0.000 1.014 507 K CA 0.854 57.009 56.287 -0.220 0.000 0.913 507 K CB 0.666 33.085 32.500 -0.134 0.000 1.008 507 K HN 0.888 nan 8.250 nan 0.000 0.490 508 G N -0.258 107.752 108.800 -1.318 0.000 2.630 508 G HA2 0.620 4.581 3.960 0.000 0.000 0.296 508 G HA3 0.620 4.581 3.960 0.000 0.000 0.296 508 G C -1.160 173.171 174.900 -0.948 0.000 1.285 508 G CA -0.848 43.048 45.100 -2.007 0.000 0.958 508 G HN 0.757 nan 8.290 nan 0.000 0.479 509 W N -0.409 120.410 121.300 -0.801 0.000 4.011 509 W HA 0.793 5.454 4.660 0.000 0.000 0.520 509 W C 0.651 177.158 176.519 -0.021 0.000 1.712 509 W CA -0.494 56.659 57.345 -0.320 0.000 0.903 509 W CB 0.100 29.384 29.460 -0.292 0.000 2.493 509 W HN 1.786 nan 8.180 nan 0.000 0.651 510 G N 0.247 108.896 108.800 -0.251 0.000 2.795 510 G HA2 -0.158 3.803 3.960 0.000 0.000 0.664 510 G HA3 -0.158 3.803 3.960 0.000 0.000 0.664 510 G C -1.903 172.986 174.900 -0.018 0.000 1.381 510 G CA -0.435 44.508 45.100 -0.263 0.000 0.853 510 G HN 0.686 nan 8.290 nan 0.000 0.545 511 P HA 0.161 nan 4.420 nan 0.000 0.285 511 P C -0.114 177.161 177.300 -0.042 0.000 1.521 511 P CA 1.461 64.547 63.100 -0.024 0.000 0.792 511 P CB -0.340 31.338 31.700 -0.037 0.000 1.613 512 D N -3.220 117.159 120.400 -0.035 0.000 2.936 512 D HA 0.092 4.733 4.640 0.000 0.000 0.297 512 D C -0.642 175.480 176.300 -0.297 0.000 1.677 512 D CA -0.436 53.470 54.000 -0.157 0.000 0.821 512 D CB -0.809 39.853 40.800 -0.230 0.000 1.358 512 D HN 0.064 nan 8.370 nan 0.000 0.448 513 Y N -0.727 119.551 120.300 -0.036 0.000 2.655 513 Y HA 0.447 4.997 4.550 0.000 0.000 0.336 513 Y C -1.771 174.122 175.900 -0.011 0.000 1.154 513 Y CA -1.913 56.172 58.100 -0.026 0.000 1.055 513 Y CB 1.466 39.895 38.460 -0.051 0.000 1.295 513 Y HN -0.355 nan 8.280 nan 0.000 0.465 514 P HA -0.056 nan 4.420 nan 0.000 0.219 514 P C -0.602 176.747 177.300 0.082 0.000 1.146 514 P CA 1.318 64.478 63.100 0.100 0.000 0.808 514 P CB 0.241 31.992 31.700 0.085 0.000 0.779 515 R N 0.073 120.630 120.500 0.095 0.000 2.202 515 R HA 0.233 4.573 4.340 0.000 0.000 0.334 515 R C 1.128 177.498 176.300 0.117 0.000 1.036 515 R CA -0.119 56.017 56.100 0.060 0.000 0.878 515 R CB 0.508 30.812 30.300 0.007 0.000 1.067 515 R HN 0.233 nan 8.270 nan 0.000 0.457 516 Q N 0.810 120.657 119.800 0.078 0.000 2.096 516 Q HA -0.035 4.305 4.340 0.000 0.000 0.197 516 Q C 0.521 176.618 176.000 0.163 0.000 0.964 516 Q CA 0.966 56.831 55.803 0.103 0.000 0.838 516 Q CB 0.323 29.090 28.738 0.049 0.000 0.906 516 Q HN 0.648 nan 8.270 nan 0.000 0.444 517 S N -1.186 114.519 115.700 0.009 0.000 2.599 517 S HA 0.330 4.800 4.470 0.000 0.000 0.294 517 S C 0.493 174.684 174.600 -0.681 0.000 1.094 517 S CA -0.874 57.210 58.200 -0.192 0.000 0.931 517 S CB 1.508 64.591 63.200 -0.195 0.000 1.093 517 S HN 0.260 nan 8.310 nan 0.000 0.488 518 I N 0.864 120.592 120.570 -1.404 0.000 2.657 518 I HA -0.085 4.085 4.170 0.000 0.000 0.261 518 I C 1.528 176.809 176.117 -1.392 0.000 1.212 518 I CA 1.084 61.229 61.300 -1.925 0.000 1.453 518 I CB -0.156 36.389 38.000 -2.426 0.000 1.092 518 I HN 0.695 nan 8.210 nan 0.000 0.452 519 K N 0.460 120.386 120.400 -0.789 0.000 2.591 519 K HA -0.077 4.243 4.320 0.000 0.000 0.197 519 K C 1.056 177.561 176.600 -0.159 0.000 1.026 519 K CA 0.337 56.445 56.287 -0.299 0.000 1.127 519 K CB 0.079 32.491 32.500 -0.146 0.000 0.871 519 K HN 0.432 nan 8.250 nan 0.000 0.507 520 E N 0.452 120.492 120.200 -0.266 0.000 2.514 520 E HA -0.024 4.327 4.350 0.000 0.000 0.215 520 E C -0.152 176.387 176.600 -0.102 0.000 0.946 520 E CA -0.066 56.255 56.400 -0.132 0.000 1.038 520 E CB 0.771 30.401 29.700 -0.117 0.000 1.069 520 E HN 0.204 nan 8.360 nan 0.000 0.503 521 T N -0.349 114.094 114.554 -0.185 0.000 2.919 521 T HA 0.118 4.468 4.350 0.000 0.000 0.302 521 T C -1.451 173.308 174.700 0.098 0.000 1.031 521 T CA -1.417 60.638 62.100 -0.075 0.000 1.127 521 T CB 1.230 70.007 68.868 -0.152 0.000 0.952 521 T HN -0.138 nan 8.240 nan 0.000 0.540 522 P HA 0.033 nan 4.420 nan 0.000 0.221 522 P C 0.431 177.821 177.300 0.149 0.000 1.145 522 P CA 0.520 63.683 63.100 0.105 0.000 0.795 522 P CB -0.404 31.347 31.700 0.086 0.000 0.775 523 C N -1.684 117.763 119.300 0.245 0.000 3.094 523 C HA 0.745 5.205 4.460 0.000 0.000 0.414 523 C C -0.950 174.349 174.990 0.514 0.000 0.993 523 C CA -1.068 58.129 59.018 0.299 0.000 1.217 523 C CB 0.369 28.317 27.740 0.347 0.000 1.603 523 C HN 0.507 nan 8.230 nan 0.000 0.564 524 W N 2.339 123.758 121.300 0.199 0.000 2.940 524 W HA 0.856 5.516 4.660 0.000 0.000 0.394 524 W C -1.622 175.109 176.519 0.353 0.000 1.155 524 W CA -1.434 56.055 57.345 0.239 0.000 1.165 524 W CB 0.492 29.918 29.460 -0.057 0.000 1.492 524 W HN 1.036 nan 8.180 nan 0.000 0.593 525 I N -1.081 119.814 120.570 0.542 0.000 2.913 525 I HA 0.645 4.815 4.170 0.000 0.000 0.302 525 I C -1.376 174.993 176.117 0.421 0.000 1.246 525 I CA -0.959 60.586 61.300 0.408 0.000 1.010 525 I CB 2.774 41.068 38.000 0.490 0.000 1.259 525 I HN 0.503 nan 8.210 nan 0.000 0.434 526 E N 4.479 124.885 120.200 0.343 0.000 2.191 526 E HA 0.619 4.970 4.350 0.000 0.000 0.263 526 E C -1.647 175.125 176.600 0.287 0.000 0.881 526 E CA -0.753 55.832 56.400 0.309 0.000 0.757 526 E CB 2.046 31.935 29.700 0.316 0.000 1.147 526 E HN 0.642 nan 8.360 nan 0.000 0.414 527 I N 3.912 124.586 120.570 0.174 0.000 2.378 527 I HA 0.272 4.443 4.170 0.000 0.000 0.291 527 I C -0.710 175.442 176.117 0.058 0.000 0.992 527 I CA -0.842 60.541 61.300 0.138 0.000 1.154 527 I CB 1.168 39.216 38.000 0.080 0.000 1.315 527 I HN 0.510 nan 8.210 nan 0.000 0.448 528 H N 6.014 125.098 119.070 0.024 0.000 2.519 528 H HA 0.402 4.958 4.556 0.000 0.000 0.316 528 H C -0.783 174.594 175.328 0.082 0.000 1.065 528 H CA -0.582 55.492 56.048 0.044 0.000 1.264 528 H CB 1.179 30.987 29.762 0.076 0.000 1.413 528 H HN 0.246 nan 8.280 nan 0.000 0.465 529 L N 4.473 125.752 121.223 0.093 0.000 2.261 529 L HA 0.114 4.455 4.340 0.000 0.000 0.289 529 L C 1.519 178.562 176.870 0.289 0.000 1.059 529 L CA 0.339 55.266 54.840 0.145 0.000 0.816 529 L CB -0.188 41.812 42.059 -0.097 0.000 1.191 529 L HN 0.867 nan 8.230 nan 0.000 0.431 530 H N 1.769 120.935 119.070 0.160 0.000 2.319 530 H HA -0.221 4.335 4.556 0.000 0.000 0.297 530 H C 1.792 177.220 175.328 0.166 0.000 1.097 530 H CA 1.638 57.780 56.048 0.157 0.000 1.285 530 H CB 0.579 30.440 29.762 0.165 0.000 1.368 530 H HN 0.422 nan 8.280 nan 0.000 0.495 531 R N 1.334 122.038 120.500 0.340 0.000 2.073 531 R HA -0.087 4.254 4.340 0.000 0.000 0.234 531 R C 2.452 178.904 176.300 0.254 0.000 1.134 531 R CA 1.490 57.753 56.100 0.272 0.000 0.952 531 R CB -0.816 29.642 30.300 0.265 0.000 0.850 531 R HN 0.288 nan 8.270 nan 0.000 0.433 532 A N 0.186 123.184 122.820 0.296 0.000 1.978 532 A HA -0.127 4.193 4.320 0.000 0.000 0.220 532 A C 2.204 179.924 177.584 0.226 0.000 1.170 532 A CA 1.582 53.808 52.037 0.315 0.000 0.636 532 A CB -0.562 18.667 19.000 0.382 0.000 0.810 532 A HN 0.376 nan 8.150 nan 0.000 0.448 533 L N -1.440 119.890 121.223 0.178 0.000 2.209 533 L HA -0.142 4.198 4.340 0.000 0.000 0.207 533 L C 2.798 179.726 176.870 0.096 0.000 1.094 533 L CA 0.912 55.826 54.840 0.123 0.000 0.790 533 L CB -0.481 41.623 42.059 0.075 0.000 0.932 533 L HN 0.460 nan 8.230 nan 0.000 0.447 534 Q N 0.124 119.982 119.800 0.097 0.000 2.084 534 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 534 Q C 2.336 178.396 176.000 0.101 0.000 0.978 534 Q CA 1.298 57.123 55.803 0.036 0.000 0.844 534 Q CB -0.098 28.648 28.738 0.012 0.000 0.898 534 Q HN 0.517 nan 8.270 nan 0.000 0.426 535 L N 0.249 121.579 121.223 0.177 0.000 2.141 535 L HA -0.164 4.176 4.340 0.000 0.000 0.209 535 L C 2.324 179.306 176.870 0.186 0.000 1.094 535 L CA 0.381 55.338 54.840 0.195 0.000 0.763 535 L CB -0.425 41.745 42.059 0.185 0.000 0.908 535 L HN 0.263 nan 8.230 nan 0.000 0.437 536 L N 0.243 121.567 121.223 0.168 0.000 2.201 536 L HA -0.172 4.168 4.340 0.000 0.000 0.212 536 L C 1.844 178.790 176.870 0.126 0.000 1.105 536 L CA 1.778 56.708 54.840 0.150 0.000 0.775 536 L CB -0.625 41.520 42.059 0.143 0.000 0.913 536 L HN 0.161 nan 8.230 nan 0.000 0.440 537 D N -0.802 119.655 120.400 0.095 0.000 2.183 537 D HA -0.214 4.427 4.640 0.000 0.000 0.203 537 D C 2.091 178.412 176.300 0.034 0.000 0.969 537 D CA 1.122 55.173 54.000 0.086 0.000 0.842 537 D CB 0.151 40.962 40.800 0.018 0.000 0.957 537 D HN 0.556 nan 8.370 nan 0.000 0.484 538 E N -0.664 119.539 120.200 0.004 0.000 2.028 538 E HA -0.118 4.232 4.350 0.000 0.000 0.190 538 E C 2.121 178.768 176.600 0.078 0.000 0.984 538 E CA 0.803 57.186 56.400 -0.028 0.000 0.800 538 E CB 0.133 29.870 29.700 0.063 0.000 0.758 538 E HN 0.085 nan 8.360 nan 0.000 0.448 539 V N 1.512 121.502 119.914 0.127 0.000 2.332 539 V HA -0.287 3.833 4.120 0.000 0.000 0.248 539 V C 2.433 178.609 176.094 0.138 0.000 1.055 539 V CA 1.533 63.910 62.300 0.128 0.000 1.038 539 V CB -0.466 31.430 31.823 0.121 0.000 0.651 539 V HN 0.356 nan 8.190 nan 0.000 0.450 540 L N -0.786 120.539 121.223 0.170 0.000 2.079 540 L HA -0.221 4.119 4.340 0.000 0.000 0.210 540 L C 2.482 179.466 176.870 0.189 0.000 1.081 540 L CA 1.547 56.489 54.840 0.170 0.000 0.752 540 L CB -0.805 41.361 42.059 0.178 0.000 0.896 540 L HN 0.416 nan 8.230 nan 0.000 0.433 541 H N -1.133 117.962 119.070 0.042 0.000 2.545 541 H HA -0.070 4.487 4.556 0.000 0.000 0.282 541 H C 1.804 177.152 175.328 0.033 0.000 1.020 541 H CA 1.335 57.404 56.048 0.035 0.000 1.243 541 H CB -0.212 29.573 29.762 0.037 0.000 1.377 541 H HN 0.335 nan 8.280 nan 0.000 0.581 542 T N -2.896 111.750 114.554 0.154 0.000 3.243 542 T HA 0.248 4.599 4.350 0.000 0.000 0.264 542 T C 0.558 175.295 174.700 0.061 0.000 1.000 542 T CA -0.343 61.813 62.100 0.094 0.000 0.901 542 T CB -0.349 68.570 68.868 0.085 0.000 1.083 542 T HN 0.094 nan 8.240 nan 0.000 0.559 543 M N 2.036 121.667 119.600 0.052 0.000 3.136 543 M HA 0.323 4.803 4.480 0.000 0.000 0.240 543 M C -2.491 173.822 176.300 0.021 0.000 1.138 543 M CA -1.749 53.571 55.300 0.034 0.000 0.866 543 M CB 0.528 33.149 32.600 0.034 0.000 1.340 543 M HN -0.063 nan 8.290 nan 0.000 0.539 544 P HA -0.146 nan 4.420 nan 0.000 0.255 544 P C -0.480 176.823 177.300 0.004 0.000 1.114 544 P CA 0.494 63.600 63.100 0.011 0.000 0.765 544 P CB -0.356 31.352 31.700 0.013 0.000 0.694 545 I N 0.062 120.630 120.570 -0.003 0.000 2.794 545 I HA -0.174 3.996 4.170 0.000 0.000 0.129 545 I C 0.724 176.840 176.117 -0.001 0.000 0.889 545 I CA 0.995 62.292 61.300 -0.005 0.000 2.779 545 I CB -1.326 36.671 38.000 -0.005 0.000 0.612 545 I HN 0.449 nan 8.210 nan 0.000 0.351 546 A N 0.000 122.819 122.820 -0.002 0.000 2.254 546 A HA 0.000 4.320 4.320 0.000 0.000 0.244 546 A CA 0.000 52.038 52.037 0.001 0.000 0.836 546 A CB 0.000 19.002 19.000 0.002 0.000 0.831 546 A HN 0.000 nan 8.150 nan 0.000 0.486