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 2y8g_1_B DATA FIRST_RESID 329 DATA SEQUENCE AESNVLQMQC KLFVFDKTSQ SWVAVGRGLL RLNDMASTDD GTLQSRLVMR DATA SEQUENCE TQGSLRLILN TKLWAQMQID KASEKSIRIT AMDTXXQGVK VFLISASSKD DATA SEQUENCE TGQLYAALHH RILALRSRVE Q 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 329 A HA 0.000 nan 4.320 nan 0.000 0.244 329 A C 0.000 177.587 177.584 0.005 0.000 1.274 329 A CA 0.000 52.039 52.037 0.003 0.000 0.836 329 A CB 0.000 19.001 19.000 0.002 0.000 0.831 330 E N -0.274 119.929 120.200 0.005 0.000 2.408 330 E HA 0.529 4.879 4.350 0.000 0.000 0.275 330 E C -1.048 175.556 176.600 0.007 0.000 0.935 330 E CA -0.646 55.758 56.400 0.007 0.000 0.775 330 E CB 2.014 31.718 29.700 0.007 0.000 1.277 330 E HN 0.149 nan 8.360 nan 0.000 0.455 331 S N 1.590 117.295 115.700 0.009 0.000 2.422 331 S HA 0.167 4.637 4.470 0.000 0.000 0.308 331 S C -0.435 174.171 174.600 0.009 0.000 1.097 331 S CA -0.719 57.487 58.200 0.009 0.000 1.099 331 S CB 0.323 63.529 63.200 0.010 0.000 0.976 331 S HN 0.534 nan 8.310 nan 0.000 0.471 332 N N 4.469 123.174 118.700 0.007 0.000 2.470 332 N HA 0.095 4.836 4.740 0.000 0.000 0.268 332 N C 0.895 176.410 175.510 0.008 0.000 1.136 332 N CA -0.227 52.828 53.050 0.007 0.000 0.961 332 N CB 1.031 39.521 38.487 0.006 0.000 1.067 332 N HN 0.481 nan 8.380 nan 0.000 0.468 333 V N 3.942 123.862 119.914 0.010 0.000 2.426 333 V HA 0.033 4.153 4.120 0.000 0.000 0.242 333 V C 0.454 176.553 176.094 0.008 0.000 1.036 333 V CA 0.962 63.268 62.300 0.010 0.000 1.044 333 V CB -0.443 31.389 31.823 0.015 0.000 0.688 333 V HN 0.717 nan 8.190 nan 0.000 0.462 334 L N -1.838 119.392 121.223 0.011 0.000 2.540 334 L HA 0.735 5.075 4.340 0.000 0.000 0.256 334 L C -1.028 175.848 176.870 0.011 0.000 1.001 334 L CA -0.646 54.200 54.840 0.011 0.000 0.843 334 L CB 1.973 44.041 42.059 0.015 0.000 1.436 334 L HN 0.057 nan 8.230 nan 0.000 0.410 335 Q N 2.258 122.064 119.800 0.010 0.000 2.347 335 Q HA 0.873 5.213 4.340 0.000 0.000 0.271 335 Q C -1.713 174.294 176.000 0.011 0.000 1.064 335 Q CA -0.788 55.020 55.803 0.009 0.000 0.800 335 Q CB 2.228 30.970 28.738 0.006 0.000 1.304 335 Q HN 0.896 nan 8.270 nan 0.000 0.438 336 M N 1.045 120.653 119.600 0.013 0.000 2.421 336 M HA 0.433 4.913 4.480 0.000 0.000 0.287 336 M C -1.251 175.058 176.300 0.014 0.000 1.183 336 M CA -1.133 54.176 55.300 0.016 0.000 0.916 336 M CB 2.082 34.696 32.600 0.023 0.000 1.701 336 M HN 0.481 nan 8.290 nan 0.000 0.470 337 Q N 2.294 122.102 119.800 0.014 0.000 2.332 337 Q HA 0.609 4.949 4.340 0.000 0.000 0.263 337 Q C -0.967 175.045 176.000 0.020 0.000 0.979 337 Q CA 0.288 56.099 55.803 0.013 0.000 0.885 337 Q CB 0.805 29.550 28.738 0.012 0.000 1.218 337 Q HN 0.938 nan 8.270 nan 0.000 0.405 338 C N 1.079 120.390 119.300 0.017 0.000 3.295 338 C HA 0.782 5.242 4.460 0.000 0.000 0.341 338 C C -1.439 173.559 174.990 0.013 0.000 1.418 338 C CA -1.276 57.759 59.018 0.029 0.000 1.240 338 C CB 0.946 28.712 27.740 0.044 0.000 1.562 338 C HN 0.983 nan 8.230 nan 0.000 0.457 339 K N 0.489 120.904 120.400 0.024 0.000 2.270 339 K HA 0.784 5.105 4.320 0.000 0.000 0.255 339 K C -1.737 174.829 176.600 -0.056 0.000 0.936 339 K CA -0.536 55.716 56.287 -0.059 0.000 0.809 339 K CB 1.644 34.095 32.500 -0.081 0.000 1.131 339 K HN 0.773 nan 8.250 nan 0.000 0.427 340 L N 4.917 126.052 121.223 -0.146 0.000 2.322 340 L HA 0.556 4.897 4.340 0.000 0.000 0.281 340 L C -1.701 175.105 176.870 -0.108 0.000 1.014 340 L CA -0.111 54.738 54.840 0.013 0.000 0.815 340 L CB 0.721 42.819 42.059 0.065 0.000 1.247 340 L HN 0.570 nan 8.230 nan 0.000 0.421 341 F N 3.983 124.121 119.950 0.313 0.000 2.556 341 F HA 0.774 5.301 4.527 0.000 0.000 0.327 341 F C -0.122 175.987 175.800 0.516 0.000 1.059 341 F CA -0.772 57.459 58.000 0.386 0.000 0.953 341 F CB 2.078 41.301 39.000 0.372 0.000 1.227 341 F HN 0.258 nan 8.300 nan 0.000 0.478 342 V N 2.143 122.381 119.914 0.539 0.000 2.925 342 V HA 0.455 4.575 4.120 0.000 0.000 0.311 342 V C -1.549 174.333 176.094 -0.353 0.000 1.104 342 V CA -1.006 61.301 62.300 0.012 0.000 0.954 342 V CB 2.132 33.742 31.823 -0.356 0.000 1.022 342 V HN 0.565 nan 8.190 nan 0.000 0.427 343 F N 4.695 123.992 119.950 -1.088 0.000 2.434 343 F HA 0.391 4.918 4.527 0.000 0.000 0.358 343 F C 0.340 175.784 175.800 -0.593 0.000 1.136 343 F CA -0.362 56.917 58.000 -1.200 0.000 1.157 343 F CB 0.378 38.615 39.000 -1.272 0.000 1.167 343 F HN 0.687 nan 8.300 nan 0.000 0.539 344 D N 5.234 125.132 120.400 -0.837 0.000 2.339 344 D HA 0.089 4.729 4.640 0.000 0.000 0.256 344 D C 0.781 176.715 176.300 -0.610 0.000 1.214 344 D CA 0.103 53.777 54.000 -0.542 0.000 0.877 344 D CB 1.008 41.589 40.800 -0.365 0.000 1.111 344 D HN 0.598 nan 8.370 nan 0.000 0.478 345 K N 1.759 121.958 120.400 -0.335 0.000 2.217 345 K HA -0.054 4.266 4.320 0.000 0.000 0.202 345 K C 1.620 178.116 176.600 -0.174 0.000 1.051 345 K CA 0.849 57.012 56.287 -0.206 0.000 0.952 345 K CB 0.193 32.646 32.500 -0.079 0.000 0.736 345 K HN 0.429 nan 8.250 nan 0.000 0.453 346 T N 0.669 115.122 114.554 -0.169 0.000 2.777 346 T HA -0.105 4.245 4.350 0.000 0.000 0.266 346 T C 2.000 176.620 174.700 -0.133 0.000 1.040 346 T CA 1.777 63.805 62.100 -0.120 0.000 1.141 346 T CB -0.071 68.740 68.868 -0.095 0.000 0.868 346 T HN 0.333 nan 8.240 nan 0.000 0.444 347 S N 0.130 115.715 115.700 -0.191 0.000 2.535 347 S HA 0.077 4.548 4.470 0.000 0.000 0.214 347 S C 0.537 175.003 174.600 -0.225 0.000 0.980 347 S CA -0.159 57.938 58.200 -0.172 0.000 0.907 347 S CB -0.047 63.059 63.200 -0.156 0.000 0.790 347 S HN 0.313 nan 8.310 nan 0.000 0.510 348 Q N 1.218 120.805 119.800 -0.355 0.000 2.451 348 Q HA -0.153 4.187 4.340 0.000 0.000 0.305 348 Q C -0.162 175.510 176.000 -0.546 0.000 1.345 348 Q CA 1.175 56.727 55.803 -0.419 0.000 0.854 348 Q CB -2.541 26.156 28.738 -0.069 0.000 1.162 348 Q HN 0.978 nan 8.270 nan 0.000 0.440 349 S N -2.749 112.413 115.700 -0.896 0.000 2.588 349 S HA 0.654 5.124 4.470 0.000 0.000 0.269 349 S C -0.895 173.376 174.600 -0.549 0.000 1.157 349 S CA -1.103 56.806 58.200 -0.484 0.000 0.824 349 S CB 1.158 64.273 63.200 -0.143 0.000 1.126 349 S HN 0.263 nan 8.310 nan 0.000 0.464 350 W N 1.716 122.985 121.300 -0.053 0.000 2.253 350 W HA 0.510 5.170 4.660 0.000 0.000 0.322 350 W C 0.253 176.809 176.519 0.062 0.000 1.342 350 W CA -0.008 57.371 57.345 0.057 0.000 1.218 350 W CB 1.226 30.756 29.460 0.118 0.000 1.205 350 W HN 0.699 nan 8.180 nan 0.000 0.551 351 V N 0.976 121.084 119.914 0.324 0.000 2.789 351 V HA 0.869 4.989 4.120 0.000 0.000 0.311 351 V C -0.174 176.119 176.094 0.333 0.000 1.073 351 V CA -1.767 60.678 62.300 0.243 0.000 0.921 351 V CB 1.136 32.997 31.823 0.063 0.000 1.009 351 V HN 0.648 nan 8.190 nan 0.000 0.426 352 A N 3.284 126.235 122.820 0.219 0.000 2.404 352 A HA 0.605 4.925 4.320 0.000 0.000 0.273 352 A C 0.790 178.342 177.584 -0.053 0.000 1.144 352 A CA 0.043 52.037 52.037 -0.072 0.000 0.806 352 A CB 0.821 19.740 19.000 -0.134 0.000 1.080 352 A HN 1.314 nan 8.150 nan 0.000 0.509 353 V N 2.764 122.636 119.914 -0.070 0.000 2.500 353 V HA 0.388 4.509 4.120 0.000 0.000 0.243 353 V C 1.388 177.461 176.094 -0.035 0.000 1.039 353 V CA 1.540 63.846 62.300 0.009 0.000 1.053 353 V CB -0.924 30.971 31.823 0.119 0.000 0.695 353 V HN 1.366 nan 8.190 nan 0.000 0.463 354 G N -0.497 108.245 108.800 -0.097 0.000 2.316 354 G HA2 0.453 4.413 3.960 0.000 0.000 0.296 354 G HA3 0.453 4.413 3.960 0.000 0.000 0.296 354 G C -1.557 173.284 174.900 -0.100 0.000 1.399 354 G CA -1.020 44.031 45.100 -0.082 0.000 0.833 354 G HN 0.129 nan 8.290 nan 0.000 0.565 355 R N -0.723 119.737 120.500 -0.067 0.000 2.670 355 R HA 0.836 5.176 4.340 0.000 0.000 0.289 355 R C 0.300 176.583 176.300 -0.028 0.000 0.965 355 R CA 0.057 56.127 56.100 -0.051 0.000 0.899 355 R CB 2.184 32.459 30.300 -0.041 0.000 1.173 355 R HN 1.517 nan 8.270 nan 0.000 0.456 356 G N 1.232 110.020 108.800 -0.019 0.000 2.336 356 G HA2 0.167 4.127 3.960 0.000 0.000 0.286 356 G HA3 0.167 4.127 3.960 0.000 0.000 0.286 356 G C -1.784 173.112 174.900 -0.007 0.000 1.269 356 G CA -1.027 44.066 45.100 -0.012 0.000 0.873 356 G HN 0.312 nan 8.290 nan 0.000 0.494 357 L N 1.064 122.283 121.223 -0.006 0.000 2.265 357 L HA 0.609 4.950 4.340 0.000 0.000 0.288 357 L C 0.054 176.921 176.870 -0.006 0.000 1.058 357 L CA -0.555 54.284 54.840 -0.003 0.000 0.809 357 L CB 1.430 43.488 42.059 -0.002 0.000 1.179 357 L HN 0.519 nan 8.230 nan 0.000 0.429 358 L N 4.700 125.922 121.223 -0.002 0.000 2.309 358 L HA 0.549 4.889 4.340 0.000 0.000 0.282 358 L C -0.538 176.332 176.870 0.001 0.000 1.036 358 L CA -0.356 54.482 54.840 -0.004 0.000 0.806 358 L CB 0.951 43.011 42.059 0.001 0.000 1.220 358 L HN 0.624 nan 8.230 nan 0.000 0.429 359 R N 4.436 124.935 120.500 -0.002 0.000 2.599 359 R HA 0.508 4.848 4.340 0.000 0.000 0.295 359 R C -1.508 174.795 176.300 0.005 0.000 0.963 359 R CA -0.920 55.182 56.100 0.003 0.000 0.883 359 R CB 2.180 32.481 30.300 0.001 0.000 1.171 359 R HN 0.477 nan 8.270 nan 0.000 0.450 360 L N 3.113 124.343 121.223 0.011 0.000 2.272 360 L HA 0.453 4.793 4.340 0.000 0.000 0.289 360 L C -1.158 175.721 176.870 0.015 0.000 1.032 360 L CA -0.241 54.608 54.840 0.015 0.000 0.810 360 L CB 1.005 43.077 42.059 0.020 0.000 1.205 360 L HN 0.498 nan 8.230 nan 0.000 0.422 361 N N 3.026 121.736 118.700 0.016 0.000 2.272 361 N HA 0.472 5.212 4.740 0.000 0.000 0.305 361 N C -1.401 174.122 175.510 0.021 0.000 1.103 361 N CA -0.622 52.438 53.050 0.016 0.000 0.791 361 N CB 1.820 40.315 38.487 0.012 0.000 1.356 361 N HN 0.528 nan 8.380 nan 0.000 0.486 362 D N 1.302 121.715 120.400 0.021 0.000 2.198 362 D HA 0.515 5.156 4.640 0.000 0.000 0.247 362 D C 0.135 176.447 176.300 0.020 0.000 1.010 362 D CA -0.226 53.789 54.000 0.025 0.000 0.880 362 D CB 1.407 42.224 40.800 0.029 0.000 1.209 362 D HN 0.363 nan 8.370 nan 0.000 0.451 363 M N -0.646 118.965 119.600 0.020 0.000 2.465 363 M HA 0.635 5.115 4.480 0.000 0.000 0.284 363 M C -1.592 174.717 176.300 0.016 0.000 1.212 363 M CA -1.050 54.260 55.300 0.016 0.000 0.910 363 M CB 1.093 33.701 32.600 0.013 0.000 1.725 363 M HN 0.233 nan 8.290 nan 0.000 0.477 364 A N 1.781 124.609 122.820 0.013 0.000 2.462 364 A HA 0.498 4.818 4.320 0.000 0.000 0.243 364 A C 0.151 177.742 177.584 0.011 0.000 1.076 364 A CA 0.018 52.062 52.037 0.012 0.000 0.773 364 A CB 0.033 19.039 19.000 0.010 0.000 1.010 364 A HN 0.927 nan 8.150 nan 0.000 0.493 365 S N 1.201 116.907 115.700 0.011 0.000 2.532 365 S HA 0.351 4.821 4.470 0.000 0.000 0.318 365 S C 1.199 175.804 174.600 0.008 0.000 1.083 365 S CA -0.008 58.198 58.200 0.010 0.000 1.131 365 S CB -0.021 63.186 63.200 0.012 0.000 0.973 365 S HN 1.020 nan 8.310 nan 0.000 0.468 366 T N 1.166 115.723 114.554 0.006 0.000 3.085 366 T HA 0.008 4.358 4.350 0.000 0.000 0.263 366 T C 0.860 175.563 174.700 0.005 0.000 1.127 366 T CA 0.582 62.686 62.100 0.005 0.000 1.103 366 T CB -0.179 68.691 68.868 0.005 0.000 0.921 366 T HN 0.479 nan 8.240 nan 0.000 0.510 367 D N 2.016 122.418 120.400 0.004 0.000 2.149 367 D HA -0.015 4.626 4.640 0.000 0.000 0.201 367 D C 1.273 177.576 176.300 0.005 0.000 0.972 367 D CA 1.123 55.125 54.000 0.004 0.000 0.835 367 D CB -0.161 40.641 40.800 0.003 0.000 0.966 367 D HN 0.488 nan 8.370 nan 0.000 0.476 368 D N -1.250 119.153 120.400 0.006 0.000 2.388 368 D HA 0.214 4.854 4.640 0.000 0.000 0.208 368 D C 1.138 177.442 176.300 0.007 0.000 1.035 368 D CA 0.739 54.743 54.000 0.007 0.000 0.875 368 D CB 0.451 41.256 40.800 0.009 0.000 0.984 368 D HN 0.148 nan 8.370 nan 0.000 0.508 369 G N 1.257 110.062 108.800 0.007 0.000 2.225 369 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 369 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 369 G C 0.382 175.287 174.900 0.008 0.000 1.060 369 G CA 0.754 45.858 45.100 0.007 0.000 0.833 369 G HN 0.492 nan 8.290 nan 0.000 0.498 370 T N -3.135 111.425 114.554 0.009 0.000 2.907 370 T HA 0.754 5.104 4.350 0.000 0.000 0.290 370 T C -0.462 174.246 174.700 0.014 0.000 1.066 370 T CA -1.026 61.081 62.100 0.011 0.000 1.012 370 T CB 2.576 71.450 68.868 0.010 0.000 1.184 370 T HN 1.004 nan 8.240 nan 0.000 0.522 371 L N 1.978 123.210 121.223 0.016 0.000 2.280 371 L HA 0.497 4.838 4.340 0.000 0.000 0.287 371 L C -0.183 176.699 176.870 0.021 0.000 1.023 371 L CA -0.185 54.667 54.840 0.020 0.000 0.819 371 L CB 1.064 43.140 42.059 0.027 0.000 1.212 371 L HN 0.646 nan 8.230 nan 0.000 0.420 372 Q N 2.339 122.153 119.800 0.023 0.000 2.207 372 Q HA 0.694 5.034 4.340 0.000 0.000 0.237 372 Q C -0.907 175.111 176.000 0.031 0.000 0.998 372 Q CA -0.713 55.106 55.803 0.028 0.000 0.951 372 Q CB 1.946 30.702 28.738 0.030 0.000 1.213 372 Q HN 0.690 nan 8.270 nan 0.000 0.499 373 S N -0.200 115.523 115.700 0.038 0.000 2.579 373 S HA 0.728 5.198 4.470 0.000 0.000 0.272 373 S C -1.059 173.568 174.600 0.046 0.000 1.141 373 S CA -0.957 57.266 58.200 0.038 0.000 0.843 373 S CB 2.587 65.810 63.200 0.038 0.000 1.122 373 S HN 0.617 nan 8.310 nan 0.000 0.468 374 R N 0.635 121.157 120.500 0.037 0.000 2.739 374 R HA 0.683 5.023 4.340 0.000 0.000 0.271 374 R C -2.027 174.288 176.300 0.025 0.000 1.010 374 R CA -0.959 55.163 56.100 0.038 0.000 0.897 374 R CB 0.802 31.118 30.300 0.026 0.000 1.236 374 R HN 0.518 nan 8.270 nan 0.000 0.466 375 L N 2.371 123.606 121.223 0.020 0.000 2.295 375 L HA 0.588 4.928 4.340 0.000 0.000 0.285 375 L C -0.283 176.574 176.870 -0.022 0.000 1.035 375 L CA -1.110 53.730 54.840 -0.001 0.000 0.806 375 L CB 1.906 43.961 42.059 -0.007 0.000 1.214 375 L HN 0.579 nan 8.230 nan 0.000 0.426 376 V N 1.894 121.794 119.914 -0.024 0.000 2.735 376 V HA 0.730 4.850 4.120 0.000 0.000 0.310 376 V C -0.662 175.410 176.094 -0.037 0.000 1.061 376 V CA -0.699 61.581 62.300 -0.034 0.000 0.913 376 V CB 2.038 33.849 31.823 -0.020 0.000 1.005 376 V HN 0.876 nan 8.190 nan 0.000 0.428 377 M N 4.100 123.671 119.600 -0.048 0.000 2.378 377 M HA 0.676 5.156 4.480 0.000 0.000 0.289 377 M C -1.290 174.990 176.300 -0.033 0.000 1.136 377 M CA -0.513 54.763 55.300 -0.041 0.000 0.917 377 M CB 2.415 34.982 32.600 -0.055 0.000 1.669 377 M HN 0.891 nan 8.290 nan 0.000 0.461 378 R N 1.566 122.053 120.500 -0.022 0.000 2.670 378 R HA 0.529 4.869 4.340 0.000 0.000 0.289 378 R C -0.520 175.772 176.300 -0.015 0.000 0.965 378 R CA -0.797 55.293 56.100 -0.016 0.000 0.899 378 R CB 2.207 32.500 30.300 -0.012 0.000 1.173 378 R HN 0.795 nan 8.270 nan 0.000 0.456 379 T N -1.007 113.539 114.554 -0.013 0.000 2.926 379 T HA -0.045 4.305 4.350 0.000 0.000 0.307 379 T C 1.370 176.064 174.700 -0.011 0.000 1.059 379 T CA -0.435 61.656 62.100 -0.014 0.000 1.122 379 T CB 1.062 69.923 68.868 -0.013 0.000 0.972 379 T HN 0.712 nan 8.240 nan 0.000 0.545 380 Q N 2.593 122.387 119.800 -0.011 0.000 2.124 380 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 380 Q C 2.222 178.219 176.000 -0.006 0.000 0.977 380 Q CA 1.497 57.296 55.803 -0.007 0.000 0.850 380 Q CB -0.961 27.773 28.738 -0.007 0.000 0.901 380 Q HN 0.847 nan 8.270 nan 0.000 0.429 381 G N 1.761 110.557 108.800 -0.006 0.000 2.464 381 G HA2 -0.254 3.706 3.960 0.000 0.000 0.214 381 G HA3 -0.254 3.706 3.960 0.000 0.000 0.214 381 G C 1.550 176.448 174.900 -0.004 0.000 1.218 381 G CA 1.177 46.274 45.100 -0.005 0.000 0.794 381 G HN 0.534 nan 8.290 nan 0.000 0.542 382 S N -0.454 115.243 115.700 -0.004 0.000 2.539 382 S HA 0.365 4.835 4.470 0.000 0.000 0.221 382 S C 1.069 175.667 174.600 -0.004 0.000 0.987 382 S CA 0.185 58.383 58.200 -0.004 0.000 0.929 382 S CB 0.162 63.361 63.200 -0.003 0.000 0.832 382 S HN 0.489 nan 8.310 nan 0.000 0.492 383 L N 0.222 121.442 121.223 -0.005 0.000 4.040 383 L HA -0.197 4.143 4.340 0.000 0.000 0.410 383 L C 0.555 177.422 176.870 -0.006 0.000 1.187 383 L CA 0.238 55.075 54.840 -0.006 0.000 0.956 383 L CB -1.488 40.568 42.059 -0.005 0.000 2.022 383 L HN 0.457 nan 8.230 nan 0.000 0.897 384 R N 1.088 121.585 120.500 -0.005 0.000 2.449 384 R HA 0.251 4.592 4.340 0.000 0.000 0.296 384 R C 0.150 176.447 176.300 -0.006 0.000 1.047 384 R CA -0.550 55.547 56.100 -0.004 0.000 1.018 384 R CB 0.623 30.922 30.300 -0.001 0.000 0.962 384 R HN 0.172 nan 8.270 nan 0.000 0.428 385 L N 7.729 128.948 121.223 -0.006 0.000 2.456 385 L HA 0.106 4.446 4.340 0.000 0.000 0.277 385 L C 0.684 177.549 176.870 -0.008 0.000 1.124 385 L CA 0.618 55.452 54.840 -0.011 0.000 0.880 385 L CB 0.595 42.648 42.059 -0.010 0.000 1.192 385 L HN 0.778 nan 8.230 nan 0.000 0.463 386 I N 2.254 122.814 120.570 -0.017 0.000 4.139 386 I HA 0.358 4.528 4.170 0.000 0.000 0.335 386 I C -0.474 175.607 176.117 -0.060 0.000 1.327 386 I CA -0.155 61.142 61.300 -0.005 0.000 1.112 386 I CB 0.600 38.605 38.000 0.009 0.000 1.058 386 I HN 0.433 nan 8.210 nan 0.000 0.396 387 L N 1.983 123.141 121.223 -0.107 0.000 2.493 387 L HA 0.611 4.951 4.340 0.000 0.000 0.265 387 L C -1.707 175.092 176.870 -0.117 0.000 0.954 387 L CA -0.306 54.410 54.840 -0.207 0.000 0.844 387 L CB 1.952 43.824 42.059 -0.312 0.000 1.302 387 L HN 0.171 nan 8.230 nan 0.000 0.405 388 N N 2.146 120.787 118.700 -0.098 0.000 2.827 388 N HA 0.349 5.090 4.740 0.000 0.000 0.240 388 N C -1.897 173.594 175.510 -0.031 0.000 1.352 388 N CA -0.084 52.937 53.050 -0.049 0.000 0.760 388 N CB 1.216 39.685 38.487 -0.030 0.000 1.426 388 N HN 0.587 nan 8.380 nan 0.000 0.561 389 T N 1.408 115.953 114.554 -0.016 0.000 2.879 389 T HA 0.362 4.712 4.350 0.000 0.000 0.290 389 T C -0.788 173.955 174.700 0.071 0.000 0.993 389 T CA -0.613 61.505 62.100 0.031 0.000 0.975 389 T CB 0.748 69.664 68.868 0.080 0.000 0.981 389 T HN 0.364 nan 8.240 nan 0.000 0.439 390 K N 4.246 124.687 120.400 0.068 0.000 2.350 390 K HA 0.348 4.669 4.320 0.000 0.000 0.279 390 K C -0.293 176.453 176.600 0.244 0.000 1.027 390 K CA -0.637 55.712 56.287 0.103 0.000 0.969 390 K CB 0.370 32.904 32.500 0.057 0.000 0.954 390 K HN 0.414 nan 8.250 nan 0.000 0.474 391 L N 5.027 126.375 121.223 0.208 0.000 2.426 391 L HA 0.239 4.579 4.340 0.000 0.000 0.271 391 L C -0.381 176.698 176.870 0.347 0.000 1.169 391 L CA 0.583 55.569 54.840 0.243 0.000 0.836 391 L CB 0.032 42.140 42.059 0.081 0.000 1.112 391 L HN 0.703 nan 8.230 nan 0.000 0.465 392 W N 1.584 122.875 121.300 -0.015 0.000 3.047 392 W HA 0.703 5.363 4.660 0.000 0.000 0.341 392 W C 0.246 176.749 176.519 -0.027 0.000 1.225 392 W CA -0.469 56.865 57.345 -0.018 0.000 1.150 392 W CB 1.241 30.696 29.460 -0.008 0.000 1.470 392 W HN 0.505 nan 8.180 nan 0.000 0.578 393 A N 0.391 123.175 122.820 -0.060 0.000 2.019 393 A HA -0.146 4.175 4.320 0.000 0.000 0.219 393 A C 1.619 178.992 177.584 -0.353 0.000 1.164 393 A CA 1.433 53.365 52.037 -0.174 0.000 0.644 393 A CB -0.381 18.594 19.000 -0.042 0.000 0.805 393 A HN 0.665 nan 8.150 nan 0.000 0.449 394 Q N -1.153 118.302 119.800 -0.574 0.000 2.280 394 Q HA 0.214 4.554 4.340 0.000 0.000 0.201 394 Q C 0.471 175.959 176.000 -0.853 0.000 0.890 394 Q CA -0.183 55.335 55.803 -0.475 0.000 0.947 394 Q CB 0.057 28.790 28.738 -0.009 0.000 1.081 394 Q HN 0.797 nan 8.270 nan 0.000 0.502 395 M N 1.869 120.507 119.600 -1.603 0.000 2.252 395 M HA -0.028 4.452 4.480 0.000 0.000 0.348 395 M C -0.421 175.543 176.300 -0.560 0.000 1.334 395 M CA 0.561 55.024 55.300 -1.395 0.000 1.071 395 M CB 0.462 32.291 32.600 -1.284 0.000 1.763 395 M HN -0.124 nan 8.290 nan 0.000 0.452 396 Q N 6.492 126.112 119.800 -0.301 0.000 2.230 396 Q HA 0.589 4.929 4.340 0.000 0.000 0.253 396 Q C -0.705 175.262 176.000 -0.056 0.000 0.919 396 Q CA -0.334 55.391 55.803 -0.129 0.000 0.908 396 Q CB 1.611 30.327 28.738 -0.035 0.000 1.245 396 Q HN 0.842 nan 8.270 nan 0.000 0.437 397 I N -1.612 118.950 120.570 -0.014 0.000 2.619 397 I HA 0.581 4.751 4.170 0.000 0.000 0.292 397 I C -1.045 175.188 176.117 0.194 0.000 1.100 397 I CA -0.893 60.459 61.300 0.086 0.000 1.043 397 I CB 2.583 40.603 38.000 0.034 0.000 1.239 397 I HN 0.215 nan 8.210 nan 0.000 0.420 398 D N 4.862 125.387 120.400 0.209 0.000 2.696 398 D HA 0.232 4.872 4.640 0.000 0.000 0.251 398 D C -1.055 175.314 176.300 0.115 0.000 1.188 398 D CA -0.500 53.597 54.000 0.161 0.000 0.876 398 D CB 2.462 43.314 40.800 0.087 0.000 1.334 398 D HN 0.670 nan 8.370 nan 0.000 0.540 399 K N 2.898 123.270 120.400 -0.047 0.000 2.171 399 K HA 0.381 4.702 4.320 0.000 0.000 0.274 399 K C 0.775 177.300 176.600 -0.125 0.000 1.110 399 K CA -0.216 55.941 56.287 -0.216 0.000 0.952 399 K CB 0.316 32.414 32.500 -0.670 0.000 1.309 399 K HN 0.431 nan 8.250 nan 0.000 0.414 400 A N 2.719 125.504 122.820 -0.059 0.000 2.014 400 A HA -0.025 4.295 4.320 0.000 0.000 0.218 400 A C 0.577 178.117 177.584 -0.074 0.000 1.163 400 A CA 1.312 53.314 52.037 -0.058 0.000 0.652 400 A CB -0.097 18.871 19.000 -0.052 0.000 0.808 400 A HN 0.714 nan 8.150 nan 0.000 0.449 401 S N -3.108 112.546 115.700 -0.076 0.000 2.661 401 S HA 0.375 4.845 4.470 0.000 0.000 0.268 401 S C -0.074 174.484 174.600 -0.071 0.000 1.162 401 S CA -0.370 57.786 58.200 -0.072 0.000 0.817 401 S CB 0.403 63.564 63.200 -0.064 0.000 1.141 401 S HN 0.003 nan 8.310 nan 0.000 0.477 402 E N 0.740 120.904 120.200 -0.059 0.000 2.333 402 E HA 0.002 4.352 4.350 0.000 0.000 0.198 402 E C 0.515 177.098 176.600 -0.028 0.000 1.007 402 E CA 0.989 57.360 56.400 -0.049 0.000 0.845 402 E CB -0.200 29.477 29.700 -0.038 0.000 0.766 402 E HN 0.601 nan 8.360 nan 0.000 0.507 403 K N 0.145 120.532 120.400 -0.022 0.000 2.536 403 K HA 0.137 4.457 4.320 0.000 0.000 0.203 403 K C -0.170 176.436 176.600 0.011 0.000 1.063 403 K CA -0.035 56.251 56.287 -0.001 0.000 1.063 403 K CB 1.034 33.534 32.500 0.000 0.000 0.843 403 K HN -0.015 nan 8.250 nan 0.000 0.521 404 S N 0.018 115.718 115.700 0.001 0.000 2.533 404 S HA 0.590 5.060 4.470 0.000 0.000 0.271 404 S C -0.807 173.812 174.600 0.033 0.000 1.143 404 S CA -0.898 57.314 58.200 0.020 0.000 0.891 404 S CB 1.464 64.651 63.200 -0.022 0.000 1.105 404 S HN 0.096 nan 8.310 nan 0.000 0.468 405 I N 1.917 122.538 120.570 0.084 0.000 2.466 405 I HA 0.517 4.687 4.170 0.000 0.000 0.289 405 I C 0.009 176.214 176.117 0.147 0.000 1.026 405 I CA -0.679 60.696 61.300 0.125 0.000 1.078 405 I CB 2.096 40.203 38.000 0.179 0.000 1.249 405 I HN 0.645 nan 8.210 nan 0.000 0.429 406 R N 7.289 127.875 120.500 0.143 0.000 2.312 406 R HA 0.729 5.069 4.340 0.000 0.000 0.311 406 R C -0.990 175.428 176.300 0.196 0.000 1.004 406 R CA -0.427 55.782 56.100 0.182 0.000 0.902 406 R CB 1.161 31.548 30.300 0.144 0.000 1.073 406 R HN 0.738 nan 8.270 nan 0.000 0.457 407 I N -0.185 120.533 120.570 0.247 0.000 2.934 407 I HA 0.575 4.745 4.170 0.000 0.000 0.306 407 I C -0.424 175.850 176.117 0.263 0.000 1.110 407 I CA -0.967 60.460 61.300 0.213 0.000 1.019 407 I CB 2.497 40.615 38.000 0.197 0.000 1.227 407 I HN 0.563 nan 8.210 nan 0.000 0.434 408 T N 1.228 115.910 114.554 0.213 0.000 2.928 408 T HA 0.868 5.218 4.350 0.000 0.000 0.284 408 T C -0.270 174.710 174.700 0.466 0.000 1.008 408 T CA -0.573 61.710 62.100 0.304 0.000 1.057 408 T CB 1.635 70.656 68.868 0.256 0.000 1.018 408 T HN 1.119 nan 8.240 nan 0.000 0.493 409 A N 3.400 126.539 122.820 0.532 0.000 2.486 409 A HA 0.656 4.976 4.320 0.000 0.000 0.300 409 A C -0.166 177.587 177.584 0.282 0.000 1.048 409 A CA -1.068 51.272 52.037 0.504 0.000 0.696 409 A CB 1.324 20.594 19.000 0.449 0.000 1.278 409 A HN 0.780 nan 8.150 nan 0.000 0.405 410 M N 2.150 121.734 119.600 -0.026 0.000 2.252 410 M HA 0.072 4.552 4.480 0.000 0.000 0.348 410 M C -0.112 176.178 176.300 -0.017 0.000 1.334 410 M CA 0.051 55.250 55.300 -0.169 0.000 1.071 410 M CB -0.075 32.261 32.600 -0.441 0.000 1.763 410 M HN 0.735 nan 8.290 nan 0.000 0.452 411 D N 3.817 124.216 120.400 -0.002 0.000 2.359 411 D HA 0.088 4.728 4.640 0.000 0.000 0.250 411 D C 0.184 176.478 176.300 -0.010 0.000 1.264 411 D CA 0.075 54.089 54.000 0.023 0.000 0.911 411 D CB 0.567 41.375 40.800 0.013 0.000 1.056 411 D HN 0.667 nan 8.370 nan 0.000 0.499 416 G N -0.119 108.671 108.800 -0.017 0.000 2.537 416 G HA2 0.776 4.737 3.960 0.000 0.000 0.297 416 G HA3 0.776 4.737 3.960 0.000 0.000 0.297 416 G C 0.313 175.221 174.900 0.013 0.000 1.310 416 G CA 0.081 45.184 45.100 0.004 0.000 1.027 416 G HN 1.487 nan 8.290 nan 0.000 0.505 417 V N -2.872 117.071 119.914 0.048 0.000 3.001 417 V HA 0.804 4.924 4.120 0.000 0.000 0.314 417 V C -0.653 175.483 176.094 0.070 0.000 1.099 417 V CA -1.285 61.069 62.300 0.091 0.000 0.989 417 V CB 1.942 33.877 31.823 0.186 0.000 1.040 417 V HN 0.685 nan 8.190 nan 0.000 0.434 418 K N 1.821 122.276 120.400 0.091 0.000 2.156 418 K HA 0.770 5.090 4.320 0.000 0.000 0.250 418 K C -1.360 175.242 176.600 0.003 0.000 0.955 418 K CA -0.869 55.398 56.287 -0.034 0.000 0.855 418 K CB 2.376 34.765 32.500 -0.184 0.000 1.101 418 K HN 0.621 nan 8.250 nan 0.000 0.434 419 V N 3.493 123.343 119.914 -0.108 0.000 2.350 419 V HA 0.343 4.463 4.120 0.000 0.000 0.276 419 V C -0.727 175.350 176.094 -0.029 0.000 1.028 419 V CA -0.530 61.786 62.300 0.027 0.000 0.860 419 V CB 0.031 31.880 31.823 0.044 0.000 0.990 419 V HN 0.525 nan 8.190 nan 0.000 0.453 420 F N 4.588 124.704 119.950 0.278 0.000 2.507 420 F HA 0.742 5.269 4.527 0.000 0.000 0.327 420 F C -0.213 175.827 175.800 0.400 0.000 1.068 420 F CA -0.878 57.327 58.000 0.342 0.000 0.965 420 F CB 1.940 41.080 39.000 0.233 0.000 1.192 420 F HN 0.295 nan 8.300 nan 0.000 0.476 421 L N 3.464 125.083 121.223 0.660 0.000 2.376 421 L HA 0.607 4.948 4.340 0.000 0.000 0.275 421 L C -1.229 175.885 176.870 0.407 0.000 0.987 421 L CA -0.346 54.745 54.840 0.417 0.000 0.828 421 L CB 1.281 43.455 42.059 0.192 0.000 1.249 421 L HN 0.435 nan 8.230 nan 0.000 0.409 422 I N 3.619 124.354 120.570 0.274 0.000 2.339 422 I HA 0.378 4.548 4.170 0.000 0.000 0.290 422 I C -0.033 176.194 176.117 0.183 0.000 0.994 422 I CA -0.262 61.169 61.300 0.218 0.000 1.191 422 I CB 1.730 39.823 38.000 0.154 0.000 1.343 422 I HN 0.614 nan 8.210 nan 0.000 0.458 423 S N 5.607 121.433 115.700 0.210 0.000 2.433 423 S HA 0.882 5.352 4.470 0.000 0.000 0.310 423 S C -0.490 174.179 174.600 0.115 0.000 1.097 423 S CA -0.238 58.065 58.200 0.172 0.000 1.103 423 S CB 0.829 64.202 63.200 0.288 0.000 0.992 423 S HN 0.753 nan 8.310 nan 0.000 0.469 424 A N 3.201 126.068 122.820 0.079 0.000 2.568 424 A HA 0.816 5.137 4.320 0.000 0.000 0.291 424 A C -0.013 177.595 177.584 0.041 0.000 1.159 424 A CA -0.531 51.541 52.037 0.058 0.000 0.679 424 A CB 0.537 19.570 19.000 0.056 0.000 1.285 424 A HN 1.348 nan 8.150 nan 0.000 0.428 425 S N 0.124 115.844 115.700 0.033 0.000 2.580 425 S HA 0.265 4.735 4.470 0.000 0.000 0.266 425 S C 1.342 175.954 174.600 0.020 0.000 1.354 425 S CA 0.415 58.629 58.200 0.023 0.000 1.008 425 S CB 0.679 63.891 63.200 0.019 0.000 0.898 425 S HN 1.994 nan 8.310 nan 0.000 0.555 426 S N 1.343 117.050 115.700 0.012 0.000 2.382 426 S HA -0.195 4.276 4.470 0.000 0.000 0.228 426 S C 1.731 176.338 174.600 0.012 0.000 1.027 426 S CA 1.086 59.290 58.200 0.007 0.000 0.991 426 S CB -0.654 62.545 63.200 -0.002 0.000 0.823 426 S HN 0.843 nan 8.310 nan 0.000 0.469 427 K N 1.302 121.710 120.400 0.013 0.000 2.009 427 K HA -0.192 4.128 4.320 0.000 0.000 0.210 427 K C 1.500 178.115 176.600 0.024 0.000 1.049 427 K CA 1.977 58.273 56.287 0.015 0.000 0.929 427 K CB -0.407 32.100 32.500 0.012 0.000 0.714 427 K HN 0.300 nan 8.250 nan 0.000 0.440 428 D N -0.059 120.357 120.400 0.027 0.000 2.144 428 D HA -0.092 4.548 4.640 0.000 0.000 0.200 428 D C 1.875 178.205 176.300 0.051 0.000 0.978 428 D CA 1.321 55.342 54.000 0.035 0.000 0.833 428 D CB -0.373 40.447 40.800 0.033 0.000 0.961 428 D HN 0.300 nan 8.370 nan 0.000 0.470 429 T N 0.182 114.766 114.554 0.051 0.000 2.684 429 T HA -0.117 4.233 4.350 0.000 0.000 0.267 429 T C 2.008 176.762 174.700 0.090 0.000 1.036 429 T CA 1.595 63.736 62.100 0.068 0.000 1.148 429 T CB -0.686 68.208 68.868 0.043 0.000 0.863 429 T HN 0.256 nan 8.240 nan 0.000 0.436 430 G N 0.806 109.643 108.800 0.061 0.000 2.418 430 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 430 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 430 G C 1.540 176.502 174.900 0.102 0.000 1.158 430 G CA 0.590 45.733 45.100 0.073 0.000 0.771 430 G HN 0.486 nan 8.290 nan 0.000 0.545 431 Q N -0.735 119.107 119.800 0.070 0.000 2.079 431 Q HA 0.003 4.343 4.340 0.000 0.000 0.200 431 Q C 2.507 178.548 176.000 0.069 0.000 0.974 431 Q CA 0.933 56.770 55.803 0.057 0.000 0.840 431 Q CB -0.236 28.523 28.738 0.035 0.000 0.898 431 Q HN 0.417 nan 8.270 nan 0.000 0.430 432 L N -0.129 121.143 121.223 0.083 0.000 2.017 432 L HA -0.197 4.143 4.340 0.000 0.000 0.208 432 L C 2.190 179.119 176.870 0.099 0.000 1.073 432 L CA 1.764 56.653 54.840 0.081 0.000 0.745 432 L CB -0.790 41.319 42.059 0.084 0.000 0.894 432 L HN 0.182 nan 8.230 nan 0.000 0.432 433 Y N 0.225 120.550 120.300 0.041 0.000 2.128 433 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 433 Y C 2.388 178.334 175.900 0.076 0.000 1.154 433 Y CA 2.149 60.282 58.100 0.056 0.000 1.149 433 Y CB -0.578 37.906 38.460 0.040 0.000 0.976 433 Y HN 0.266 nan 8.280 nan 0.000 0.505 434 A N 0.318 123.201 122.820 0.106 0.000 1.902 434 A HA -0.112 4.208 4.320 0.000 0.000 0.217 434 A C 2.400 179.992 177.584 0.012 0.000 1.181 434 A CA 1.892 53.947 52.037 0.029 0.000 0.623 434 A CB -1.490 17.543 19.000 0.054 0.000 0.818 434 A HN 0.612 nan 8.150 nan 0.000 0.443 435 A N -0.372 122.460 122.820 0.019 0.000 1.930 435 A HA 0.021 4.341 4.320 0.000 0.000 0.217 435 A C 2.157 179.763 177.584 0.036 0.000 1.175 435 A CA 1.397 53.455 52.037 0.036 0.000 0.627 435 A CB -0.526 18.490 19.000 0.028 0.000 0.815 435 A HN 0.468 nan 8.150 nan 0.000 0.443 436 L N -1.580 119.624 121.223 -0.031 0.000 2.056 436 L HA -0.166 4.174 4.340 0.000 0.000 0.207 436 L C 2.722 179.521 176.870 -0.118 0.000 1.078 436 L CA 1.438 56.232 54.840 -0.076 0.000 0.749 436 L CB -0.745 41.249 42.059 -0.109 0.000 0.901 436 L HN 0.564 nan 8.230 nan 0.000 0.433 437 H N -0.242 118.646 119.070 -0.302 0.000 2.290 437 H HA -0.267 4.289 4.556 0.000 0.000 0.298 437 H C 2.292 177.546 175.328 -0.122 0.000 1.087 437 H CA 2.270 58.141 56.048 -0.295 0.000 1.291 437 H CB -0.175 29.353 29.762 -0.391 0.000 1.369 437 H HN 0.422 nan 8.280 nan 0.000 0.492 438 H N 1.042 120.148 119.070 0.059 0.000 2.352 438 H HA -0.092 4.464 4.556 0.000 0.000 0.299 438 H C 2.338 177.649 175.328 -0.030 0.000 1.097 438 H CA 1.544 57.614 56.048 0.037 0.000 1.311 438 H CB 0.121 29.899 29.762 0.028 0.000 1.377 438 H HN 0.315 nan 8.280 nan 0.000 0.504 439 R N -0.145 120.290 120.500 -0.108 0.000 2.073 439 R HA -0.014 4.326 4.340 0.000 0.000 0.229 439 R C 2.809 178.997 176.300 -0.188 0.000 1.120 439 R CA 1.252 57.257 56.100 -0.158 0.000 0.967 439 R CB -0.003 30.286 30.300 -0.019 0.000 0.862 439 R HN 0.321 nan 8.270 nan 0.000 0.436 440 I N 0.768 121.223 120.570 -0.193 0.000 2.226 440 I HA -0.292 3.878 4.170 0.000 0.000 0.245 440 I C 2.092 178.071 176.117 -0.230 0.000 1.100 440 I CA 1.305 62.471 61.300 -0.223 0.000 1.374 440 I CB -0.197 37.637 38.000 -0.276 0.000 1.057 440 I HN 0.152 nan 8.210 nan 0.000 0.413 441 L N 0.320 121.385 121.223 -0.262 0.000 2.083 441 L HA -0.201 4.139 4.340 0.000 0.000 0.209 441 L C 2.841 179.598 176.870 -0.187 0.000 1.083 441 L CA 1.236 55.944 54.840 -0.220 0.000 0.752 441 L CB -0.752 41.185 42.059 -0.204 0.000 0.899 441 L HN 0.258 nan 8.230 nan 0.000 0.433 442 A N 0.338 123.009 122.820 -0.248 0.000 1.877 442 A HA -0.170 4.150 4.320 0.000 0.000 0.216 442 A C 2.241 179.748 177.584 -0.129 0.000 1.186 442 A CA 1.404 53.314 52.037 -0.212 0.000 0.620 442 A CB -0.690 18.124 19.000 -0.310 0.000 0.822 442 A HN 0.343 nan 8.150 nan 0.000 0.443 443 L N -0.754 120.396 121.223 -0.121 0.000 2.046 443 L HA -0.207 4.133 4.340 0.000 0.000 0.208 443 L C 2.797 179.629 176.870 -0.063 0.000 1.077 443 L CA 1.849 56.647 54.840 -0.070 0.000 0.747 443 L CB -0.500 41.527 42.059 -0.054 0.000 0.896 443 L HN 0.530 nan 8.230 nan 0.000 0.432 444 R N 0.003 120.448 120.500 -0.091 0.000 2.081 444 R HA -0.158 4.182 4.340 0.000 0.000 0.235 444 R C 2.297 178.563 176.300 -0.056 0.000 1.131 444 R CA 1.881 57.935 56.100 -0.077 0.000 0.960 444 R CB -0.240 29.998 30.300 -0.104 0.000 0.856 444 R HN 0.209 nan 8.270 nan 0.000 0.436 445 S N 0.568 116.231 115.700 -0.062 0.000 2.383 445 S HA -0.155 4.315 4.470 0.000 0.000 0.229 445 S C 1.835 176.417 174.600 -0.030 0.000 1.030 445 S CA 1.477 59.651 58.200 -0.044 0.000 1.002 445 S CB -0.308 62.864 63.200 -0.047 0.000 0.829 445 S HN 0.425 nan 8.310 nan 0.000 0.467 446 R N 0.765 121.247 120.500 -0.029 0.000 2.075 446 R HA -0.034 4.306 4.340 0.000 0.000 0.232 446 R C 2.011 178.307 176.300 -0.008 0.000 1.126 446 R CA 1.183 57.274 56.100 -0.016 0.000 0.963 446 R CB -0.270 30.022 30.300 -0.013 0.000 0.858 446 R HN 0.261 nan 8.270 nan 0.000 0.435 447 V N 1.259 121.168 119.914 -0.008 0.000 2.379 447 V HA -0.149 3.971 4.120 0.000 0.000 0.245 447 V C 1.134 177.227 176.094 -0.002 0.000 1.044 447 V CA 1.756 64.057 62.300 0.002 0.000 1.036 447 V CB -0.294 31.534 31.823 0.009 0.000 0.664 447 V HN 0.378 nan 8.190 nan 0.000 0.453 448 E N 0.241 120.434 120.200 -0.010 0.000 2.335 448 E HA 0.425 4.775 4.350 0.000 0.000 0.191 448 E C 0.541 177.136 176.600 -0.009 0.000 1.077 448 E CA 0.338 56.732 56.400 -0.010 0.000 1.010 448 E CB 0.114 29.803 29.700 -0.017 0.000 1.141 448 E HN 0.697 nan 8.360 nan 0.000 0.452 449 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 449 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 449 Q CA 0.000 nan 55.803 nan 0.000 1.022 449 Q CB 0.000 nan 28.738 nan 0.000 1.108 449 Q HN 0.000 nan 8.270 nan 0.000 0.481