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 3h3w_1_I DATA FIRST_RESID 340 DATA SEQUENCE VTATDYDTFV SERFGSIIQA VQTFTDSTKP GYAFIAAKPK SGLYLTTVQR DATA SEQUENCE EDIKNYLKDY NLAPITPSII SPNYLFIKTN LKVTYALNKL QESEQWLEGQ DATA SEQUENCE IIDKIDRYYT EDVEIFNSSF AKSKMLTYVD DADHSVIGSS ATIQMVREVQ DATA SEQUENCE NFYKTPEAGI KYNNQIKDRS MESNTFSFNS GRKVVNPDTG LEEDVLYDVR DATA SEQUENCE IVSTDRDSKG IGKVIIGPFA SGDVTENENI QPYTGNDFNK LANSDGRDKY DATA SEQUENCE YVIGEINYPA DVIYWNIAKI NLTSEKFEVQ TIELYSDPTD DVIFTRDGSL DATA SEQUENCE IVFENDLRPQ YLTIDLEPIS QLEHHH 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 340 V HA 0.000 nan 4.120 nan 0.000 0.244 340 V C 0.000 176.508 176.094 0.690 0.000 1.182 340 V CA 0.000 62.669 62.300 0.614 0.000 1.235 340 V CB 0.000 31.968 31.823 0.241 0.000 1.184 341 T N -1.673 112.894 114.554 0.022 0.000 0.547 341 T HA 0.129 4.479 4.350 0.000 0.000 0.773 341 T C 0.765 175.126 174.700 -0.564 0.000 0.992 341 T CA 0.756 62.752 62.100 -0.174 0.000 4.073 341 T CB -1.361 67.520 68.868 0.022 0.000 2.301 341 T HN 2.745 nan 8.240 nan 0.000 0.397 342 A N 3.468 125.942 122.820 -0.577 0.000 1.933 342 A HA 0.040 4.360 4.320 0.000 0.000 0.218 342 A C 2.571 180.033 177.584 -0.204 0.000 1.175 342 A CA 2.638 54.335 52.037 -0.566 0.000 0.628 342 A CB -1.204 17.604 19.000 -0.321 0.000 0.814 342 A HN 1.383 nan 8.150 nan 0.000 0.444 343 T N -0.579 113.921 114.554 -0.089 0.000 2.746 343 T HA -0.145 4.206 4.350 0.000 0.000 0.267 343 T C 1.651 176.421 174.700 0.117 0.000 1.039 343 T CA 1.772 63.882 62.100 0.017 0.000 1.142 343 T CB -0.472 68.409 68.868 0.021 0.000 0.866 343 T HN 0.465 nan 8.240 nan 0.000 0.444 344 D N -0.201 120.313 120.400 0.189 0.000 2.117 344 D HA -0.071 4.569 4.640 0.000 0.000 0.197 344 D C 1.896 178.471 176.300 0.459 0.000 0.987 344 D CA 1.085 55.275 54.000 0.316 0.000 0.829 344 D CB -0.293 40.718 40.800 0.351 0.000 0.961 344 D HN 0.484 nan 8.370 nan 0.000 0.460 345 Y N 1.388 121.729 120.300 0.069 0.000 2.224 345 Y HA -0.093 4.458 4.550 0.000 0.000 0.289 345 Y C 2.122 178.084 175.900 0.103 0.000 1.146 345 Y CA 0.321 58.457 58.100 0.060 0.000 1.182 345 Y CB -1.045 37.384 38.460 -0.052 0.000 0.983 345 Y HN -0.045 nan 8.280 nan 0.000 0.524 346 D N -0.389 120.146 120.400 0.225 0.000 2.123 346 D HA -0.164 4.476 4.640 0.000 0.000 0.196 346 D C 2.336 178.735 176.300 0.165 0.000 0.992 346 D CA 2.245 56.324 54.000 0.131 0.000 0.833 346 D CB -0.679 40.158 40.800 0.062 0.000 0.954 346 D HN 0.469 nan 8.370 nan 0.000 0.455 347 T N -1.148 113.515 114.554 0.181 0.000 2.569 347 T HA -0.259 4.092 4.350 0.000 0.000 0.263 347 T C 1.948 176.763 174.700 0.191 0.000 1.074 347 T CA 1.089 63.280 62.100 0.152 0.000 1.176 347 T CB -1.185 67.762 68.868 0.131 0.000 0.863 347 T HN 0.065 nan 8.240 nan 0.000 0.410 348 F N 1.428 121.430 119.950 0.086 0.000 2.105 348 F HA -0.230 4.298 4.527 0.000 0.000 0.294 348 F C 2.355 178.234 175.800 0.132 0.000 1.054 348 F CA 1.960 60.004 58.000 0.074 0.000 1.276 348 F CB -0.357 38.661 39.000 0.031 0.000 1.021 348 F HN 0.096 nan 8.300 nan 0.000 0.493 349 V N -2.777 117.349 119.914 0.354 0.000 3.125 349 V HA -0.061 4.059 4.120 0.000 0.000 0.249 349 V C 1.795 178.065 176.094 0.292 0.000 1.113 349 V CA 1.291 63.823 62.300 0.386 0.000 1.106 349 V CB 0.095 32.041 31.823 0.204 0.000 0.768 349 V HN 0.112 nan 8.190 nan 0.000 0.468 350 S N -0.055 115.756 115.700 0.185 0.000 2.727 350 S HA -0.001 4.469 4.470 0.000 0.000 0.226 350 S C 1.310 175.976 174.600 0.109 0.000 0.963 350 S CA 0.741 59.025 58.200 0.140 0.000 0.950 350 S CB -0.243 63.022 63.200 0.108 0.000 0.779 350 S HN 0.698 nan 8.310 nan 0.000 0.532 351 E N -0.182 120.084 120.200 0.111 0.000 3.635 351 E HA 0.223 4.573 4.350 0.000 0.000 0.183 351 E C 1.535 178.141 176.600 0.010 0.000 1.263 351 E CA -0.539 55.877 56.400 0.027 0.000 1.427 351 E CB -0.059 29.603 29.700 -0.064 0.000 1.724 351 E HN -0.032 nan 8.360 nan 0.000 0.520 352 R N 0.186 120.678 120.500 -0.013 0.000 2.261 352 R HA -0.074 4.266 4.340 0.000 0.000 0.236 352 R C 1.099 177.148 176.300 -0.417 0.000 1.141 352 R CA 1.330 57.311 56.100 -0.197 0.000 1.001 352 R CB -0.072 30.114 30.300 -0.191 0.000 0.866 352 R HN 0.223 nan 8.270 nan 0.000 0.468 353 F N -2.290 117.731 119.950 0.117 0.000 2.784 353 F HA 0.259 4.787 4.527 0.000 0.000 0.316 353 F C 1.618 177.486 175.800 0.113 0.000 1.026 353 F CA -0.030 58.066 58.000 0.161 0.000 1.188 353 F CB -0.346 38.849 39.000 0.326 0.000 0.999 353 F HN -0.081 nan 8.300 nan 0.000 0.605 354 G N 1.238 110.188 108.800 0.251 0.000 2.390 354 G HA2 -0.024 3.936 3.960 0.000 0.000 0.265 354 G HA3 -0.024 3.936 3.960 0.000 0.000 0.265 354 G C 0.926 175.901 174.900 0.125 0.000 0.614 354 G CA 1.362 46.557 45.100 0.158 0.000 1.967 354 G HN 0.445 nan 8.290 nan 0.000 0.559 355 S N 0.087 115.881 115.700 0.156 0.000 3.552 355 S HA 0.096 4.566 4.470 0.000 0.000 0.251 355 S C 1.493 176.167 174.600 0.124 0.000 1.119 355 S CA 0.444 58.715 58.200 0.118 0.000 0.830 355 S CB 0.101 63.365 63.200 0.107 0.000 0.946 355 S HN 0.742 nan 8.310 nan 0.000 0.470 356 I N 0.555 121.228 120.570 0.171 0.000 3.762 356 I HA 0.560 4.730 4.170 0.000 0.000 0.333 356 I C -0.815 175.392 176.117 0.151 0.000 1.566 356 I CA -0.317 61.074 61.300 0.151 0.000 1.129 356 I CB -0.069 38.032 38.000 0.169 0.000 1.218 356 I HN 0.262 nan 8.210 nan 0.000 0.456 357 I N 1.325 121.981 120.570 0.143 0.000 2.533 357 I HA 0.232 4.402 4.170 0.000 0.000 0.290 357 I C 0.716 176.887 176.117 0.092 0.000 1.056 357 I CA -0.197 61.167 61.300 0.107 0.000 1.057 357 I CB 2.893 40.953 38.000 0.099 0.000 1.240 357 I HN 0.132 nan 8.210 nan 0.000 0.423 358 Q N 4.851 124.695 119.800 0.073 0.000 2.324 358 Q HA 0.354 4.694 4.340 0.000 0.000 0.207 358 Q C 0.120 176.169 176.000 0.082 0.000 0.928 358 Q CA 0.458 56.298 55.803 0.061 0.000 0.890 358 Q CB 0.855 29.610 28.738 0.028 0.000 1.001 358 Q HN 0.769 nan 8.270 nan 0.000 0.517 359 A N -0.234 122.660 122.820 0.125 0.000 2.587 359 A HA 0.645 4.966 4.320 0.000 0.000 0.293 359 A C -1.532 176.304 177.584 0.419 0.000 1.087 359 A CA -0.621 51.572 52.037 0.260 0.000 0.692 359 A CB 2.068 21.174 19.000 0.178 0.000 1.291 359 A HN 0.041 nan 8.150 nan 0.000 0.407 360 V N 0.631 120.758 119.914 0.355 0.000 2.686 360 V HA 0.588 4.708 4.120 0.000 0.000 0.306 360 V C -0.990 174.876 176.094 -0.379 0.000 1.065 360 V CA -0.690 61.633 62.300 0.038 0.000 0.894 360 V CB 1.733 33.563 31.823 0.012 0.000 1.004 360 V HN 0.804 nan 8.190 nan 0.000 0.424 361 Q N 2.024 121.345 119.800 -0.798 0.000 2.401 361 Q HA 0.416 4.756 4.340 0.000 0.000 0.260 361 Q C -0.549 175.325 176.000 -0.210 0.000 1.034 361 Q CA -0.137 55.248 55.803 -0.697 0.000 0.737 361 Q CB 1.957 29.983 28.738 -1.188 0.000 1.227 361 Q HN 0.838 nan 8.270 nan 0.000 0.488 362 T N 5.366 119.832 114.554 -0.147 0.000 2.794 362 T HA 0.417 4.767 4.350 0.000 0.000 0.304 362 T C -0.128 174.515 174.700 -0.096 0.000 0.973 362 T CA -0.143 61.858 62.100 -0.165 0.000 0.972 362 T CB -0.597 68.155 68.868 -0.193 0.000 0.952 362 T HN 0.311 nan 8.240 nan 0.000 0.509 363 F N 0.487 120.376 119.950 -0.101 0.000 2.575 363 F HA 0.867 5.394 4.527 0.000 0.000 0.330 363 F C 0.106 175.927 175.800 0.035 0.000 1.056 363 F CA -1.228 56.739 58.000 -0.055 0.000 0.964 363 F CB 1.316 40.285 39.000 -0.051 0.000 1.258 363 F HN 0.244 nan 8.300 nan 0.000 0.484 364 T N 0.336 114.987 114.554 0.161 0.000 2.841 364 T HA 0.335 4.685 4.350 0.000 0.000 0.283 364 T C -1.543 173.345 174.700 0.313 0.000 1.000 364 T CA -0.520 61.656 62.100 0.126 0.000 0.977 364 T CB 1.074 69.937 68.868 -0.009 0.000 0.979 364 T HN 0.828 nan 8.240 nan 0.000 0.446 365 D N 2.335 122.996 120.400 0.435 0.000 2.249 365 D HA 0.324 4.964 4.640 0.000 0.000 0.246 365 D C 1.436 177.862 176.300 0.210 0.000 1.114 365 D CA -0.225 53.986 54.000 0.353 0.000 0.854 365 D CB 1.330 42.375 40.800 0.409 0.000 1.132 365 D HN 0.530 nan 8.370 nan 0.000 0.461 366 S N 1.446 117.224 115.700 0.129 0.000 2.507 366 S HA -0.114 4.356 4.470 0.000 0.000 0.235 366 S C 1.615 176.257 174.600 0.070 0.000 0.988 366 S CA 0.568 58.815 58.200 0.078 0.000 0.944 366 S CB -0.013 63.215 63.200 0.046 0.000 0.762 366 S HN 0.492 nan 8.310 nan 0.000 0.526 367 T N 1.550 116.157 114.554 0.088 0.000 3.054 367 T HA 0.168 4.519 4.350 0.000 0.000 0.259 367 T C 0.401 175.169 174.700 0.112 0.000 1.092 367 T CA 0.517 62.660 62.100 0.072 0.000 1.121 367 T CB -0.021 68.875 68.868 0.047 0.000 0.912 367 T HN 0.430 nan 8.240 nan 0.000 0.489 368 K N 2.247 122.759 120.400 0.187 0.000 2.606 368 K HA 0.312 4.633 4.320 0.000 0.000 0.196 368 K C -2.897 173.832 176.600 0.215 0.000 1.048 368 K CA -1.677 54.771 56.287 0.267 0.000 1.017 368 K CB 1.682 34.450 32.500 0.446 0.000 1.413 368 K HN 0.121 nan 8.250 nan 0.000 0.568 369 P HA -0.062 nan 4.420 nan 0.000 0.270 369 P C 0.979 178.211 177.300 -0.114 0.000 1.227 369 P CA 0.539 63.637 63.100 -0.003 0.000 0.788 369 P CB 0.528 32.215 31.700 -0.021 0.000 0.926 370 G N -0.999 107.703 108.800 -0.162 0.000 2.216 370 G HA2 -0.296 3.664 3.960 0.000 0.000 0.269 370 G HA3 -0.296 3.664 3.960 0.000 0.000 0.269 370 G C -0.265 174.391 174.900 -0.407 0.000 0.981 370 G CA 0.241 45.174 45.100 -0.278 0.000 0.658 370 G HN 0.515 nan 8.290 nan 0.000 0.539 371 Y N 0.528 120.678 120.300 -0.250 0.000 2.331 371 Y HA 0.562 5.113 4.550 0.000 0.000 0.338 371 Y C 0.511 175.989 175.900 -0.704 0.000 0.976 371 Y CA -0.448 57.354 58.100 -0.496 0.000 1.137 371 Y CB 1.942 40.011 38.460 -0.651 0.000 1.172 371 Y HN 0.358 nan 8.280 nan 0.000 0.478 372 A N 5.569 128.145 122.820 -0.407 0.000 2.256 372 A HA 0.605 4.925 4.320 0.000 0.000 0.317 372 A C -1.207 176.056 177.584 -0.535 0.000 1.318 372 A CA -0.459 51.333 52.037 -0.408 0.000 0.894 372 A CB -0.184 18.720 19.000 -0.161 0.000 1.165 372 A HN 0.712 nan 8.150 nan 0.000 0.525 373 F N 3.042 122.720 119.950 -0.453 0.000 2.394 373 F HA 0.471 4.998 4.527 0.000 0.000 0.340 373 F C 0.440 175.812 175.800 -0.713 0.000 1.105 373 F CA -0.565 57.037 58.000 -0.663 0.000 1.124 373 F CB 1.476 39.836 39.000 -1.067 0.000 1.145 373 F HN 0.335 nan 8.300 nan 0.000 0.505 374 I N 3.138 123.586 120.570 -0.203 0.000 2.464 374 I HA 0.377 4.547 4.170 0.000 0.000 0.277 374 I C -0.021 176.047 176.117 -0.081 0.000 1.040 374 I CA -0.866 60.334 61.300 -0.167 0.000 1.153 374 I CB 0.477 38.395 38.000 -0.137 0.000 1.274 374 I HN 0.560 nan 8.210 nan 0.000 0.469 375 A N 4.906 127.718 122.820 -0.014 0.000 2.425 375 A HA 0.767 5.088 4.320 0.000 0.000 0.249 375 A C 0.305 177.915 177.584 0.042 0.000 1.084 375 A CA -0.174 51.901 52.037 0.062 0.000 0.781 375 A CB 0.507 19.557 19.000 0.084 0.000 1.019 375 A HN 0.983 nan 8.150 nan 0.000 0.490 376 A N 2.515 125.401 122.820 0.109 0.000 2.476 376 A HA 0.568 4.888 4.320 0.000 0.000 0.280 376 A C -0.364 177.288 177.584 0.113 0.000 1.081 376 A CA -0.594 51.485 52.037 0.070 0.000 0.753 376 A CB 0.675 19.576 19.000 -0.165 0.000 1.248 376 A HN 0.877 nan 8.150 nan 0.000 0.424 377 K N 3.567 124.053 120.400 0.142 0.000 2.258 377 K HA 0.450 4.770 4.320 0.000 0.000 0.284 377 K C -1.975 174.661 176.600 0.060 0.000 1.051 377 K CA -1.857 54.473 56.287 0.071 0.000 0.923 377 K CB 1.024 33.502 32.500 -0.036 0.000 1.046 377 K HN 0.271 nan 8.250 nan 0.000 0.474 378 P HA -0.160 nan 4.420 nan 0.000 0.231 378 P C -0.446 176.886 177.300 0.054 0.000 1.158 378 P CA 0.794 63.933 63.100 0.065 0.000 0.763 378 P CB 0.084 31.821 31.700 0.063 0.000 0.805 379 K N -2.624 117.798 120.400 0.035 0.000 3.584 379 K HA -0.251 4.069 4.320 0.000 0.000 0.300 379 K C 0.628 177.240 176.600 0.019 0.000 1.285 379 K CA 1.590 57.895 56.287 0.029 0.000 1.008 379 K CB -1.628 30.901 32.500 0.048 0.000 1.271 379 K HN 0.183 nan 8.250 nan 0.000 0.447 380 S N -1.865 113.844 115.700 0.015 0.000 3.829 380 S HA 0.311 4.781 4.470 0.000 0.000 0.201 380 S C 0.919 175.507 174.600 -0.020 0.000 1.005 380 S CA -0.025 58.177 58.200 0.005 0.000 0.935 380 S CB 0.440 63.651 63.200 0.018 0.000 1.181 380 S HN 0.525 nan 8.310 nan 0.000 0.622 381 G N 0.926 109.716 108.800 -0.016 0.000 2.829 381 G HA2 0.570 4.530 3.960 0.000 0.000 0.173 381 G HA3 0.570 4.530 3.960 0.000 0.000 0.173 381 G C 0.407 175.243 174.900 -0.107 0.000 1.476 381 G CA -0.215 44.856 45.100 -0.049 0.000 1.072 381 G HN 0.253 nan 8.290 nan 0.000 0.577 382 L N -1.900 119.224 121.223 -0.164 0.000 2.590 382 L HA 0.327 4.667 4.340 0.000 0.000 0.181 382 L C 0.019 176.726 176.870 -0.272 0.000 1.134 382 L CA 0.026 54.625 54.840 -0.402 0.000 0.850 382 L CB 0.056 41.657 42.059 -0.764 0.000 1.172 382 L HN 0.252 nan 8.230 nan 0.000 0.498 383 Y N 0.908 121.269 120.300 0.101 0.000 2.320 383 Y HA 0.350 4.900 4.550 0.000 0.000 0.334 383 Y C 0.088 176.052 175.900 0.107 0.000 1.055 383 Y CA -0.671 57.511 58.100 0.137 0.000 1.143 383 Y CB 0.791 39.318 38.460 0.113 0.000 1.193 383 Y HN -0.035 nan 8.280 nan 0.000 0.477 384 L N 3.188 124.565 121.223 0.257 0.000 2.360 384 L HA 0.081 4.421 4.340 0.000 0.000 0.276 384 L C 0.839 177.824 176.870 0.191 0.000 1.121 384 L CA -0.080 54.877 54.840 0.194 0.000 0.845 384 L CB 0.732 42.886 42.059 0.158 0.000 1.143 384 L HN 0.903 nan 8.230 nan 0.000 0.452 385 T N 1.441 116.091 114.554 0.160 0.000 3.044 385 T HA -0.223 4.127 4.350 0.000 0.000 0.450 385 T C 1.225 175.992 174.700 0.111 0.000 0.774 385 T CA 0.932 63.105 62.100 0.121 0.000 2.290 385 T CB -0.525 68.406 68.868 0.105 0.000 1.648 385 T HN 0.970 nan 8.240 nan 0.000 0.569 386 T N 1.505 116.132 114.554 0.122 0.000 3.051 386 T HA 0.002 4.352 4.350 0.000 0.000 0.269 386 T C 1.944 176.658 174.700 0.025 0.000 1.127 386 T CA 1.444 63.585 62.100 0.069 0.000 1.107 386 T CB -0.316 68.612 68.868 0.100 0.000 0.898 386 T HN 0.936 nan 8.240 nan 0.000 0.517 387 V N -0.312 119.629 119.914 0.045 0.000 3.510 387 V HA 0.205 4.325 4.120 0.000 0.000 0.270 387 V C 0.316 176.428 176.094 0.030 0.000 1.201 387 V CA 0.209 62.529 62.300 0.033 0.000 1.166 387 V CB -1.646 30.202 31.823 0.041 0.000 0.825 387 V HN 0.619 nan 8.190 nan 0.000 0.484 388 Q N 0.268 120.088 119.800 0.034 0.000 2.456 388 Q HA -0.200 4.141 4.340 0.000 0.000 0.325 388 Q C 0.596 176.622 176.000 0.044 0.000 1.453 388 Q CA 1.080 56.902 55.803 0.032 0.000 0.848 388 Q CB -2.156 26.590 28.738 0.013 0.000 1.123 388 Q HN 0.791 nan 8.270 nan 0.000 0.374 389 R N -1.583 118.956 120.500 0.066 0.000 1.301 389 R HA -0.196 4.145 4.340 0.000 0.000 0.078 389 R C 0.866 177.201 176.300 0.059 0.000 0.928 389 R CA 0.505 56.647 56.100 0.070 0.000 1.951 389 R CB -1.395 28.935 30.300 0.050 0.000 0.442 389 R HN 0.324 nan 8.270 nan 0.000 0.707 390 E N 0.370 120.596 120.200 0.043 0.000 2.641 390 E HA -0.364 3.987 4.350 0.000 0.000 0.262 390 E C 0.411 177.022 176.600 0.019 0.000 1.187 390 E CA 2.383 58.803 56.400 0.032 0.000 1.187 390 E CB -0.324 29.400 29.700 0.040 0.000 1.002 390 E HN 0.487 nan 8.360 nan 0.000 0.424 391 D N -0.725 119.705 120.400 0.050 0.000 2.995 391 D HA 0.046 4.686 4.640 0.000 0.000 0.289 391 D C 1.893 178.236 176.300 0.072 0.000 1.116 391 D CA 0.635 54.655 54.000 0.034 0.000 0.994 391 D CB -0.647 40.275 40.800 0.203 0.000 1.209 391 D HN 0.352 nan 8.370 nan 0.000 0.458 392 I N -0.942 119.761 120.570 0.221 0.000 3.294 392 I HA -0.001 4.169 4.170 0.000 0.000 0.287 392 I C 1.590 177.805 176.117 0.163 0.000 1.328 392 I CA 1.145 62.606 61.300 0.269 0.000 1.375 392 I CB -0.034 38.062 38.000 0.159 0.000 1.045 392 I HN -0.093 nan 8.210 nan 0.000 0.522 393 K N 0.834 121.278 120.400 0.073 0.000 2.350 393 K HA 0.043 4.363 4.320 0.000 0.000 0.196 393 K C 1.588 178.187 176.600 -0.002 0.000 1.084 393 K CA 0.219 56.534 56.287 0.046 0.000 0.967 393 K CB 0.124 32.647 32.500 0.038 0.000 0.950 393 K HN 0.157 nan 8.250 nan 0.000 0.512 394 N N 0.474 119.108 118.700 -0.111 0.000 2.166 394 N HA -0.140 4.600 4.740 0.000 0.000 0.186 394 N C 1.273 176.738 175.510 -0.074 0.000 1.019 394 N CA 1.475 54.439 53.050 -0.144 0.000 0.856 394 N CB -0.177 38.172 38.487 -0.231 0.000 0.993 394 N HN 0.290 nan 8.380 nan 0.000 0.426 395 Y N -0.092 120.244 120.300 0.060 0.000 2.263 395 Y HA 0.018 4.568 4.550 0.000 0.000 0.292 395 Y C 2.130 177.978 175.900 -0.087 0.000 1.130 395 Y CA 0.047 58.126 58.100 -0.035 0.000 1.179 395 Y CB -0.246 37.986 38.460 -0.380 0.000 0.998 395 Y HN -0.000 nan 8.280 nan 0.000 0.532 396 L N 1.056 122.318 121.223 0.065 0.000 2.021 396 L HA -0.271 4.070 4.340 0.000 0.000 0.215 396 L C 1.044 177.776 176.870 -0.229 0.000 1.074 396 L CA 1.952 56.778 54.840 -0.023 0.000 0.760 396 L CB -1.070 41.049 42.059 0.099 0.000 0.889 396 L HN 0.286 nan 8.230 nan 0.000 0.433 397 K N 0.889 121.253 120.400 -0.059 0.000 3.245 397 K HA -0.003 4.317 4.320 0.000 0.000 0.285 397 K C -0.762 175.767 176.600 -0.120 0.000 1.156 397 K CA 0.097 56.364 56.287 -0.033 0.000 1.162 397 K CB -0.364 32.163 32.500 0.044 0.000 1.365 397 K HN 0.264 nan 8.250 nan 0.000 0.316 398 D N 0.337 120.477 120.400 -0.434 0.000 2.479 398 D HA 0.230 4.870 4.640 0.000 0.000 0.246 398 D C -1.312 174.628 176.300 -0.599 0.000 1.336 398 D CA -0.346 53.483 54.000 -0.285 0.000 0.967 398 D CB 0.765 41.555 40.800 -0.017 0.000 1.275 398 D HN 0.069 nan 8.370 nan 0.000 0.577 399 Y N 1.741 122.033 120.300 -0.013 0.000 2.406 399 Y HA 0.398 4.948 4.550 0.000 0.000 0.340 399 Y C 0.442 176.291 175.900 -0.085 0.000 0.975 399 Y CA -0.724 57.334 58.100 -0.071 0.000 1.056 399 Y CB 1.815 40.250 38.460 -0.042 0.000 1.210 399 Y HN 0.198 nan 8.280 nan 0.000 0.448 400 N N 1.576 120.292 118.700 0.027 0.000 3.189 400 N HA 0.373 5.113 4.740 0.000 0.000 0.204 400 N C -1.272 174.222 175.510 -0.027 0.000 1.231 400 N CA -0.250 52.778 53.050 -0.037 0.000 1.130 400 N CB 0.685 39.070 38.487 -0.170 0.000 1.393 400 N HN 0.490 nan 8.380 nan 0.000 0.540 401 L N -1.194 119.988 121.223 -0.069 0.000 2.341 401 L HA 0.830 5.170 4.340 0.000 0.000 0.254 401 L C -1.629 175.210 176.870 -0.051 0.000 1.040 401 L CA -0.712 54.097 54.840 -0.051 0.000 0.837 401 L CB 1.879 43.912 42.059 -0.044 0.000 1.425 401 L HN 0.479 nan 8.230 nan 0.000 0.414 402 A N 1.736 124.531 122.820 -0.042 0.000 2.435 402 A HA 0.112 4.432 4.320 0.000 0.000 0.686 402 A C -2.560 174.990 177.584 -0.055 0.000 0.138 402 A CA -0.005 52.010 52.037 -0.037 0.000 0.025 402 A CB -1.946 17.043 19.000 -0.019 0.000 3.974 402 A HN 0.762 nan 8.150 nan 0.000 0.548 403 P HA 0.252 nan 4.420 nan 0.000 0.261 403 P C 0.543 177.778 177.300 -0.109 0.000 1.268 403 P CA 0.919 63.968 63.100 -0.085 0.000 0.833 403 P CB -0.364 31.290 31.700 -0.077 0.000 1.231 404 I N -1.853 118.663 120.570 -0.091 0.000 2.566 404 I HA 0.586 4.756 4.170 0.000 0.000 0.303 404 I C -0.490 175.577 176.117 -0.084 0.000 0.983 404 I CA -0.715 60.512 61.300 -0.121 0.000 1.235 404 I CB 1.948 39.891 38.000 -0.095 0.000 1.386 404 I HN -0.272 nan 8.210 nan 0.000 0.494 405 T N 4.073 118.562 114.554 -0.109 0.000 2.829 405 T HA 0.634 4.985 4.350 0.000 0.000 0.280 405 T C -2.677 172.075 174.700 0.086 0.000 0.999 405 T CA -1.943 60.169 62.100 0.019 0.000 0.983 405 T CB 1.713 70.596 68.868 0.024 0.000 0.968 405 T HN 0.522 nan 8.240 nan 0.000 0.446 406 P HA 0.315 nan 4.420 nan 0.000 0.272 406 P C -0.822 176.503 177.300 0.042 0.000 1.223 406 P CA -0.354 62.774 63.100 0.046 0.000 0.784 406 P CB 0.780 32.501 31.700 0.035 0.000 0.923 407 S N 1.936 117.611 115.700 -0.042 0.000 2.317 407 S HA 0.335 4.805 4.470 0.000 0.000 0.144 407 S C -0.511 174.126 174.600 0.062 0.000 1.660 407 S CA -0.531 57.672 58.200 0.006 0.000 1.273 407 S CB -0.999 62.169 63.200 -0.055 0.000 1.330 407 S HN 0.129 nan 8.310 nan 0.000 0.395 408 I N 5.130 125.720 120.570 0.033 0.000 2.691 408 I HA 0.125 4.295 4.170 0.000 0.000 0.288 408 I C 0.254 176.391 176.117 0.033 0.000 1.143 408 I CA 0.433 61.734 61.300 0.001 0.000 1.364 408 I CB -0.560 37.439 38.000 -0.002 0.000 1.435 408 I HN 0.494 nan 8.210 nan 0.000 0.551 409 I N 2.317 122.910 120.570 0.038 0.000 2.982 409 I HA 0.665 4.836 4.170 0.000 0.000 0.312 409 I C 0.299 176.455 176.117 0.064 0.000 1.041 409 I CA -0.607 60.730 61.300 0.060 0.000 1.053 409 I CB 1.328 39.364 38.000 0.061 0.000 1.248 409 I HN 0.203 nan 8.210 nan 0.000 0.471 410 S N 2.449 118.214 115.700 0.110 0.000 2.586 410 S HA 0.533 5.003 4.470 0.000 0.000 0.274 410 S C -2.380 172.240 174.600 0.034 0.000 1.281 410 S CA -0.808 57.480 58.200 0.145 0.000 1.035 410 S CB 0.495 63.914 63.200 0.365 0.000 0.962 410 S HN 0.535 nan 8.310 nan 0.000 0.512 411 P HA 0.089 nan 4.420 nan 0.000 0.266 411 P C -0.525 176.435 177.300 -0.567 0.000 1.195 411 P CA -0.305 62.586 63.100 -0.348 0.000 0.768 411 P CB 0.278 31.649 31.700 -0.548 0.000 0.838 412 N N 2.531 121.034 118.700 -0.328 0.000 2.402 412 N HA 0.032 4.772 4.740 0.000 0.000 0.259 412 N C -1.053 174.287 175.510 -0.284 0.000 1.167 412 N CA 0.081 52.991 53.050 -0.233 0.000 0.949 412 N CB -0.638 37.739 38.487 -0.184 0.000 1.212 412 N HN 0.267 nan 8.380 nan 0.000 0.493 413 Y N 2.528 122.782 120.300 -0.077 0.000 2.319 413 Y HA 0.228 4.778 4.550 0.000 0.000 0.328 413 Y C 0.795 176.531 175.900 -0.273 0.000 1.133 413 Y CA -0.463 57.480 58.100 -0.263 0.000 1.265 413 Y CB 1.105 39.305 38.460 -0.433 0.000 1.218 413 Y HN 0.202 nan 8.280 nan 0.000 0.508 414 L N 4.898 126.019 121.223 -0.170 0.000 2.275 414 L HA 0.402 4.742 4.340 0.000 0.000 0.288 414 L C -1.155 175.536 176.870 -0.298 0.000 1.046 414 L CA -0.433 54.338 54.840 -0.115 0.000 0.805 414 L CB 0.530 42.564 42.059 -0.042 0.000 1.193 414 L HN 0.583 nan 8.230 nan 0.000 0.426 415 F N 4.116 124.056 119.950 -0.016 0.000 2.470 415 F HA 0.468 4.995 4.527 0.000 0.000 0.329 415 F C 0.435 176.137 175.800 -0.163 0.000 1.072 415 F CA -0.712 57.219 58.000 -0.114 0.000 0.989 415 F CB 1.684 40.505 39.000 -0.300 0.000 1.193 415 F HN 0.147 nan 8.300 nan 0.000 0.481 416 I N 2.800 123.408 120.570 0.064 0.000 2.428 416 I HA 0.177 4.347 4.170 0.000 0.000 0.279 416 I C -0.136 176.008 176.117 0.045 0.000 1.040 416 I CA -0.765 60.515 61.300 -0.034 0.000 1.171 416 I CB 0.881 38.755 38.000 -0.210 0.000 1.312 416 I HN 0.415 nan 8.210 nan 0.000 0.470 417 K N 5.188 125.594 120.400 0.011 0.000 2.245 417 K HA 0.154 4.474 4.320 0.000 0.000 0.281 417 K C -0.297 176.356 176.600 0.088 0.000 1.079 417 K CA 0.133 56.462 56.287 0.070 0.000 1.000 417 K CB 0.192 32.728 32.500 0.060 0.000 1.038 417 K HN 0.479 nan 8.250 nan 0.000 0.430 418 T N 3.567 118.206 114.554 0.142 0.000 2.767 418 T HA 0.232 4.583 4.350 0.000 0.000 0.288 418 T C 0.096 174.863 174.700 0.110 0.000 0.963 418 T CA -0.682 61.500 62.100 0.137 0.000 1.019 418 T CB 0.487 69.473 68.868 0.197 0.000 0.923 418 T HN 0.260 nan 8.240 nan 0.000 0.468 419 N N 3.205 121.951 118.700 0.077 0.000 3.105 419 N HA 0.255 4.995 4.740 0.000 0.000 0.256 419 N C -0.587 174.960 175.510 0.061 0.000 1.174 419 N CA -0.552 52.533 53.050 0.059 0.000 1.030 419 N CB 0.170 38.675 38.487 0.031 0.000 1.305 419 N HN 0.422 nan 8.380 nan 0.000 0.509 420 L N 1.345 122.614 121.223 0.076 0.000 2.461 420 L HA 0.166 4.506 4.340 0.000 0.000 0.272 420 L C 0.363 177.267 176.870 0.057 0.000 1.197 420 L CA 0.600 55.482 54.840 0.071 0.000 0.836 420 L CB 0.399 42.508 42.059 0.082 0.000 1.105 420 L HN 0.260 nan 8.230 nan 0.000 0.477 421 K N 4.545 124.976 120.400 0.051 0.000 3.098 421 K HA 0.263 4.583 4.320 0.000 0.000 0.170 421 K C -1.067 175.564 176.600 0.052 0.000 1.106 421 K CA -0.466 55.849 56.287 0.048 0.000 0.864 421 K CB 0.670 33.191 32.500 0.034 0.000 1.047 421 K HN 0.319 nan 8.250 nan 0.000 0.609 422 V N 1.771 121.726 119.914 0.068 0.000 2.843 422 V HA 0.124 4.244 4.120 0.000 0.000 0.305 422 V C 0.921 177.086 176.094 0.117 0.000 1.065 422 V CA 0.270 62.620 62.300 0.084 0.000 1.116 422 V CB 1.122 32.999 31.823 0.090 0.000 0.968 422 V HN 0.699 nan 8.190 nan 0.000 0.487 423 T N 3.416 118.037 114.554 0.112 0.000 2.886 423 T HA 0.742 5.092 4.350 0.000 0.000 0.292 423 T C -0.984 173.804 174.700 0.147 0.000 1.012 423 T CA -0.610 61.547 62.100 0.095 0.000 0.982 423 T CB 1.579 70.451 68.868 0.005 0.000 1.018 423 T HN 0.709 nan 8.240 nan 0.000 0.451 424 Y N 1.174 121.489 120.300 0.025 0.000 2.665 424 Y HA 0.883 5.434 4.550 0.000 0.000 0.336 424 Y C -0.566 175.352 175.900 0.030 0.000 1.085 424 Y CA -1.896 56.223 58.100 0.032 0.000 1.096 424 Y CB 0.862 39.352 38.460 0.051 0.000 1.301 424 Y HN 0.873 nan 8.280 nan 0.000 0.493 425 A N 2.122 125.034 122.820 0.153 0.000 2.276 425 A HA 0.419 4.739 4.320 0.000 0.000 0.300 425 A C 0.717 178.378 177.584 0.127 0.000 1.235 425 A CA -0.691 51.375 52.037 0.048 0.000 0.867 425 A CB -0.052 18.995 19.000 0.079 0.000 1.137 425 A HN 1.045 nan 8.150 nan 0.000 0.527 426 L N 2.002 123.216 121.223 -0.015 0.000 2.034 426 L HA -0.357 3.983 4.340 0.000 0.000 0.217 426 L C 2.439 179.383 176.870 0.124 0.000 1.077 426 L CA 2.608 57.489 54.840 0.068 0.000 0.769 426 L CB -0.369 41.686 42.059 -0.006 0.000 0.890 426 L HN 1.016 nan 8.230 nan 0.000 0.435 427 N N -1.214 117.523 118.700 0.062 0.000 2.207 427 N HA -0.154 4.586 4.740 0.000 0.000 0.182 427 N C 1.561 177.101 175.510 0.051 0.000 1.020 427 N CA 0.527 53.597 53.050 0.034 0.000 0.858 427 N CB -0.225 38.245 38.487 -0.028 0.000 0.991 427 N HN 0.078 nan 8.380 nan 0.000 0.427 428 K N 0.346 120.798 120.400 0.087 0.000 2.360 428 K HA 0.004 4.325 4.320 0.000 0.000 0.201 428 K C 0.242 176.905 176.600 0.105 0.000 1.046 428 K CA 0.224 56.573 56.287 0.103 0.000 0.945 428 K CB -0.196 32.413 32.500 0.181 0.000 0.750 428 K HN 0.389 nan 8.250 nan 0.000 0.464 429 L N 1.991 123.292 121.223 0.130 0.000 2.276 429 L HA 0.032 4.372 4.340 0.000 0.000 0.286 429 L C 0.977 177.859 176.870 0.020 0.000 1.061 429 L CA -0.162 54.734 54.840 0.093 0.000 0.807 429 L CB 1.112 43.244 42.059 0.121 0.000 1.177 429 L HN 0.038 nan 8.230 nan 0.000 0.429 430 Q N 2.133 121.898 119.800 -0.060 0.000 2.394 430 Q HA 0.161 4.501 4.340 0.000 0.000 0.218 430 Q C 0.044 175.921 176.000 -0.205 0.000 0.907 430 Q CA 0.461 56.187 55.803 -0.128 0.000 0.919 430 Q CB 0.626 29.256 28.738 -0.180 0.000 1.051 430 Q HN 0.609 nan 8.270 nan 0.000 0.538 431 E N 0.457 120.457 120.200 -0.333 0.000 2.254 431 E HA 0.302 4.652 4.350 0.000 0.000 0.258 431 E C -0.626 175.943 176.600 -0.051 0.000 1.033 431 E CA -0.338 55.846 56.400 -0.361 0.000 0.893 431 E CB 1.334 30.486 29.700 -0.912 0.000 1.204 431 E HN -0.056 nan 8.360 nan 0.000 0.425 432 S N -0.326 115.401 115.700 0.046 0.000 2.596 432 S HA -0.019 4.451 4.470 0.000 0.000 0.260 432 S C 0.902 175.587 174.600 0.142 0.000 1.336 432 S CA 0.048 58.310 58.200 0.103 0.000 0.993 432 S CB 0.354 63.611 63.200 0.095 0.000 0.923 432 S HN 0.500 nan 8.310 nan 0.000 0.567 433 E N 0.381 120.626 120.200 0.076 0.000 2.118 433 E HA -0.241 4.109 4.350 0.000 0.000 0.195 433 E C 2.049 178.681 176.600 0.053 0.000 0.992 433 E CA 1.510 57.928 56.400 0.031 0.000 0.804 433 E CB -0.123 29.619 29.700 0.071 0.000 0.741 433 E HN 0.700 nan 8.360 nan 0.000 0.458 434 Q N 0.283 120.136 119.800 0.088 0.000 2.084 434 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 434 Q C 1.791 177.852 176.000 0.102 0.000 0.978 434 Q CA 1.910 57.761 55.803 0.081 0.000 0.844 434 Q CB -0.442 28.349 28.738 0.087 0.000 0.898 434 Q HN 0.463 nan 8.270 nan 0.000 0.426 435 W N 0.195 121.480 121.300 -0.026 0.000 2.436 435 W HA -0.054 4.606 4.660 0.000 0.000 0.284 435 W C 1.592 178.091 176.519 -0.033 0.000 1.225 435 W CA 1.051 58.382 57.345 -0.023 0.000 1.271 435 W CB -0.129 29.317 29.460 -0.023 0.000 1.114 435 W HN 0.301 nan 8.180 nan 0.000 0.559 436 L N 0.899 122.108 121.223 -0.024 0.000 2.027 436 L HA -0.164 4.176 4.340 0.000 0.000 0.206 436 L C 2.367 179.052 176.870 -0.308 0.000 1.074 436 L CA 2.194 56.855 54.840 -0.298 0.000 0.745 436 L CB -0.672 41.319 42.059 -0.114 0.000 0.898 436 L HN -0.006 nan 8.230 nan 0.000 0.433 437 E N 0.077 120.182 120.200 -0.158 0.000 2.049 437 E HA -0.232 4.118 4.350 0.000 0.000 0.198 437 E C 1.885 178.396 176.600 -0.148 0.000 1.007 437 E CA 1.185 57.522 56.400 -0.105 0.000 0.809 437 E CB -0.586 29.091 29.700 -0.037 0.000 0.749 437 E HN 0.698 nan 8.360 nan 0.000 0.450 438 G N 0.369 109.057 108.800 -0.188 0.000 2.653 438 G HA2 -0.248 3.712 3.960 0.000 0.000 0.212 438 G HA3 -0.248 3.712 3.960 0.000 0.000 0.212 438 G C 1.359 176.073 174.900 -0.310 0.000 1.138 438 G CA 0.486 45.467 45.100 -0.198 0.000 0.782 438 G HN 0.083 nan 8.290 nan 0.000 0.535 439 Q N -0.454 119.098 119.800 -0.413 0.000 2.471 439 Q HA 0.210 4.550 4.340 0.000 0.000 0.241 439 Q C 2.392 178.259 176.000 -0.220 0.000 0.886 439 Q CA 0.348 55.882 55.803 -0.449 0.000 0.953 439 Q CB 0.023 28.260 28.738 -0.835 0.000 1.108 439 Q HN 0.571 nan 8.270 nan 0.000 0.575 440 I N -1.464 119.007 120.570 -0.165 0.000 2.333 440 I HA -0.030 4.140 4.170 0.000 0.000 0.246 440 I C 2.060 178.170 176.117 -0.012 0.000 1.106 440 I CA 1.169 62.431 61.300 -0.064 0.000 1.411 440 I CB -0.411 37.566 38.000 -0.038 0.000 1.082 440 I HN 0.205 nan 8.210 nan 0.000 0.420 441 I N 1.350 121.924 120.570 0.007 0.000 2.756 441 I HA -0.219 3.951 4.170 0.000 0.000 0.262 441 I C 1.518 177.693 176.117 0.097 0.000 1.225 441 I CA 1.514 62.871 61.300 0.096 0.000 1.472 441 I CB -0.474 37.623 38.000 0.162 0.000 1.094 441 I HN 0.191 nan 8.210 nan 0.000 0.454 442 D N 1.443 121.857 120.400 0.024 0.000 2.219 442 D HA -0.126 4.514 4.640 0.000 0.000 0.205 442 D C 2.019 178.354 176.300 0.058 0.000 0.970 442 D CA 0.877 54.896 54.000 0.032 0.000 0.851 442 D CB 0.052 40.839 40.800 -0.022 0.000 0.943 442 D HN 0.398 nan 8.370 nan 0.000 0.488 443 K N 0.402 120.835 120.400 0.055 0.000 2.078 443 K HA 0.111 4.431 4.320 0.000 0.000 0.203 443 K C 2.361 179.006 176.600 0.075 0.000 1.043 443 K CA 0.023 56.381 56.287 0.118 0.000 0.960 443 K CB -0.459 32.120 32.500 0.132 0.000 0.761 443 K HN 0.182 nan 8.250 nan 0.000 0.448 444 I N 1.784 122.353 120.570 -0.001 0.000 2.290 444 I HA -0.340 3.831 4.170 0.000 0.000 0.253 444 I C 2.035 178.005 176.117 -0.245 0.000 1.112 444 I CA 1.606 62.817 61.300 -0.149 0.000 1.377 444 I CB -0.336 37.480 38.000 -0.308 0.000 1.060 444 I HN 0.235 nan 8.210 nan 0.000 0.428 445 D N 0.443 120.801 120.400 -0.070 0.000 2.123 445 D HA -0.166 4.474 4.640 0.000 0.000 0.200 445 D C 2.399 178.741 176.300 0.070 0.000 0.976 445 D CA 0.795 54.852 54.000 0.096 0.000 0.831 445 D CB 0.002 40.945 40.800 0.238 0.000 0.974 445 D HN -0.019 nan 8.370 nan 0.000 0.469 446 R N -0.511 120.025 120.500 0.061 0.000 2.103 446 R HA -0.206 4.134 4.340 0.000 0.000 0.242 446 R C 2.098 178.364 176.300 -0.057 0.000 1.142 446 R CA 1.243 57.384 56.100 0.069 0.000 0.960 446 R CB -0.758 29.648 30.300 0.175 0.000 0.858 446 R HN 0.372 nan 8.270 nan 0.000 0.439 447 Y N 0.325 120.339 120.300 -0.478 0.000 2.060 447 Y HA -0.297 4.253 4.550 0.000 0.000 0.276 447 Y C 1.932 177.614 175.900 -0.362 0.000 1.127 447 Y CA 1.626 59.178 58.100 -0.913 0.000 1.104 447 Y CB -1.305 36.336 38.460 -1.365 0.000 0.983 447 Y HN 0.017 nan 8.280 nan 0.000 0.483 448 Y N 0.967 120.872 120.300 -0.657 0.000 1.997 448 Y HA -0.412 4.139 4.550 0.000 0.000 0.265 448 Y C 2.993 178.697 175.900 -0.327 0.000 1.193 448 Y CA 3.373 61.171 58.100 -0.504 0.000 1.106 448 Y CB -1.227 37.130 38.460 -0.172 0.000 0.940 448 Y HN 0.404 nan 8.280 nan 0.000 0.494 449 T N -2.457 112.107 114.554 0.017 0.000 3.098 449 T HA -0.087 4.263 4.350 0.000 0.000 0.266 449 T C 1.298 175.975 174.700 -0.039 0.000 1.145 449 T CA 1.516 63.618 62.100 0.005 0.000 1.092 449 T CB -0.143 68.748 68.868 0.039 0.000 0.908 449 T HN 0.488 nan 8.240 nan 0.000 0.526 450 E N 0.324 120.471 120.200 -0.090 0.000 2.256 450 E HA 0.035 4.385 4.350 0.000 0.000 0.198 450 E C 1.217 177.766 176.600 -0.086 0.000 0.908 450 E CA 0.610 56.980 56.400 -0.051 0.000 0.915 450 E CB 0.386 30.093 29.700 0.011 0.000 0.890 450 E HN 0.480 nan 8.360 nan 0.000 0.484 451 D N -0.270 120.003 120.400 -0.212 0.000 2.463 451 D HA 0.015 4.655 4.640 0.000 0.000 0.237 451 D C 1.828 177.972 176.300 -0.261 0.000 1.013 451 D CA 0.402 54.281 54.000 -0.202 0.000 0.910 451 D CB 0.483 41.193 40.800 -0.151 0.000 1.080 451 D HN -0.051 nan 8.370 nan 0.000 0.498 452 V N 0.961 120.620 119.914 -0.426 0.000 2.795 452 V HA 0.033 4.153 4.120 0.000 0.000 0.243 452 V C 0.678 176.690 176.094 -0.137 0.000 1.069 452 V CA 0.575 62.687 62.300 -0.312 0.000 1.089 452 V CB -0.010 31.506 31.823 -0.512 0.000 0.756 452 V HN 0.067 nan 8.190 nan 0.000 0.471 453 E N 0.980 121.128 120.200 -0.088 0.000 1.972 453 E HA 0.379 4.729 4.350 0.000 0.000 0.292 453 E C -0.796 175.731 176.600 -0.121 0.000 1.193 453 E CA 0.109 56.480 56.400 -0.049 0.000 1.228 453 E CB 0.035 29.743 29.700 0.012 0.000 1.167 453 E HN 0.468 nan 8.360 nan 0.000 0.479 454 I N 0.304 120.785 120.570 -0.148 0.000 3.102 454 I HA 0.249 4.419 4.170 0.000 0.000 0.310 454 I C -0.654 175.368 176.117 -0.157 0.000 1.246 454 I CA -1.034 60.171 61.300 -0.159 0.000 0.979 454 I CB 1.748 39.717 38.000 -0.052 0.000 1.267 454 I HN 0.065 nan 8.210 nan 0.000 0.451 455 F N 3.331 123.280 119.950 -0.002 0.000 2.443 455 F HA 0.236 4.763 4.527 0.000 0.000 0.353 455 F C 0.857 176.655 175.800 -0.002 0.000 1.101 455 F CA -0.251 57.743 58.000 -0.010 0.000 1.226 455 F CB 0.043 39.040 39.000 -0.004 0.000 1.140 455 F HN 0.391 nan 8.300 nan 0.000 0.557 456 N N 1.631 120.464 118.700 0.222 0.000 2.650 456 N HA -0.246 4.495 4.740 0.000 0.000 0.272 456 N C -0.534 175.040 175.510 0.107 0.000 1.058 456 N CA 0.836 53.961 53.050 0.125 0.000 0.765 456 N CB -0.672 37.873 38.487 0.097 0.000 0.902 456 N HN 0.539 nan 8.380 nan 0.000 0.551 457 S N -1.250 114.506 115.700 0.093 0.000 2.671 457 S HA 0.837 5.307 4.470 0.000 0.000 0.277 457 S C -0.747 173.897 174.600 0.075 0.000 1.165 457 S CA 0.165 58.403 58.200 0.063 0.000 0.822 457 S CB 1.751 64.958 63.200 0.011 0.000 1.150 457 S HN 0.568 nan 8.310 nan 0.000 0.479 458 S N 0.895 116.624 115.700 0.049 0.000 2.685 458 S HA 0.827 5.298 4.470 0.000 0.000 0.282 458 S C -1.424 173.183 174.600 0.011 0.000 1.159 458 S CA -0.761 57.465 58.200 0.043 0.000 0.833 458 S CB 1.363 64.595 63.200 0.054 0.000 1.151 458 S HN 0.895 nan 8.310 nan 0.000 0.485 459 F N 0.587 120.436 119.950 -0.167 0.000 2.551 459 F HA 0.811 5.339 4.527 0.000 0.000 0.316 459 F C -0.782 174.951 175.800 -0.111 0.000 1.089 459 F CA -0.539 57.366 58.000 -0.159 0.000 0.915 459 F CB 1.736 40.599 39.000 -0.227 0.000 1.186 459 F HN 1.024 nan 8.300 nan 0.000 0.456 460 A N 6.464 128.873 122.820 -0.684 0.000 2.375 460 A HA 0.325 4.645 4.320 0.000 0.000 0.295 460 A C 0.464 177.575 177.584 -0.787 0.000 1.066 460 A CA -0.739 50.996 52.037 -0.503 0.000 0.722 460 A CB 1.555 20.382 19.000 -0.288 0.000 1.206 460 A HN 0.984 nan 8.150 nan 0.000 0.435 461 K N 1.731 121.911 120.400 -0.367 0.000 2.044 461 K HA -0.185 4.135 4.320 0.000 0.000 0.210 461 K C 2.025 178.470 176.600 -0.259 0.000 1.049 461 K CA 2.361 58.525 56.287 -0.204 0.000 0.927 461 K CB -0.093 32.438 32.500 0.052 0.000 0.713 461 K HN 0.865 nan 8.250 nan 0.000 0.443 462 S N 0.378 115.952 115.700 -0.211 0.000 2.400 462 S HA -0.177 4.293 4.470 0.000 0.000 0.232 462 S C 1.986 176.433 174.600 -0.254 0.000 1.025 462 S CA 1.507 59.599 58.200 -0.180 0.000 0.993 462 S CB -0.173 62.947 63.200 -0.132 0.000 0.808 462 S HN 0.356 nan 8.310 nan 0.000 0.478 463 K N 0.696 120.863 120.400 -0.388 0.000 2.167 463 K HA 0.133 4.453 4.320 0.000 0.000 0.203 463 K C 2.383 178.576 176.600 -0.679 0.000 1.052 463 K CA 1.205 57.209 56.287 -0.471 0.000 0.956 463 K CB -0.202 31.996 32.500 -0.502 0.000 0.735 463 K HN 0.738 nan 8.250 nan 0.000 0.451 464 M N -0.564 118.510 119.600 -0.877 0.000 2.287 464 M HA -0.021 4.459 4.480 0.000 0.000 0.266 464 M C 1.377 177.527 176.300 -0.251 0.000 1.079 464 M CA 1.356 56.193 55.300 -0.772 0.000 1.146 464 M CB -0.083 32.191 32.600 -0.544 0.000 1.374 464 M HN -0.021 nan 8.290 nan 0.000 0.435 465 L N 1.289 122.395 121.223 -0.195 0.000 2.353 465 L HA -0.122 4.218 4.340 0.000 0.000 0.220 465 L C 2.860 179.682 176.870 -0.079 0.000 1.133 465 L CA 1.685 56.472 54.840 -0.089 0.000 0.798 465 L CB -1.014 41.001 42.059 -0.072 0.000 0.922 465 L HN 0.649 nan 8.230 nan 0.000 0.445 466 T N -2.522 111.965 114.554 -0.112 0.000 2.737 466 T HA -0.246 4.105 4.350 0.000 0.000 0.265 466 T C 1.794 176.439 174.700 -0.091 0.000 1.038 466 T CA 1.119 63.152 62.100 -0.111 0.000 1.144 466 T CB -0.567 68.209 68.868 -0.152 0.000 0.866 466 T HN 0.284 nan 8.240 nan 0.000 0.434 467 Y N 1.042 121.225 120.300 -0.196 0.000 2.165 467 Y HA -0.061 4.489 4.550 0.000 0.000 0.286 467 Y C 2.914 178.763 175.900 -0.085 0.000 1.155 467 Y CA 1.170 59.194 58.100 -0.127 0.000 1.164 467 Y CB -0.527 37.860 38.460 -0.121 0.000 0.978 467 Y HN 0.078 nan 8.280 nan 0.000 0.513 468 V N 0.207 120.163 119.914 0.071 0.000 2.261 468 V HA -0.316 3.804 4.120 0.000 0.000 0.246 468 V C 1.709 177.806 176.094 0.005 0.000 1.047 468 V CA 2.233 64.550 62.300 0.030 0.000 1.015 468 V CB -0.567 31.267 31.823 0.018 0.000 0.642 468 V HN 0.375 nan 8.190 nan 0.000 0.446 469 D N -0.143 120.250 120.400 -0.013 0.000 2.228 469 D HA -0.154 4.486 4.640 0.000 0.000 0.203 469 D C 1.326 177.608 176.300 -0.030 0.000 0.988 469 D CA 1.297 55.284 54.000 -0.021 0.000 0.864 469 D CB -0.315 40.461 40.800 -0.040 0.000 0.928 469 D HN 0.463 nan 8.370 nan 0.000 0.469 470 D N -0.777 119.596 120.400 -0.045 0.000 3.168 470 D HA 0.309 4.949 4.640 0.000 0.000 0.255 470 D C 0.210 176.492 176.300 -0.029 0.000 1.314 470 D CA -0.233 53.731 54.000 -0.060 0.000 0.900 470 D CB -0.248 40.475 40.800 -0.128 0.000 1.072 470 D HN 0.018 nan 8.370 nan 0.000 0.487 471 A N 0.607 123.420 122.820 -0.012 0.000 2.551 471 A HA 0.360 4.680 4.320 0.000 0.000 0.252 471 A C 0.148 177.747 177.584 0.025 0.000 1.199 471 A CA -0.343 51.688 52.037 -0.012 0.000 0.972 471 A CB 0.660 19.632 19.000 -0.047 0.000 1.153 471 A HN 0.279 nan 8.150 nan 0.000 0.559 472 D N -3.621 116.810 120.400 0.053 0.000 2.725 472 D HA 0.235 4.875 4.640 0.000 0.000 0.292 472 D C -0.105 176.264 176.300 0.114 0.000 1.288 472 D CA -0.427 53.642 54.000 0.116 0.000 0.784 472 D CB 0.478 41.355 40.800 0.129 0.000 1.308 472 D HN 0.063 nan 8.370 nan 0.000 0.429 473 H N -0.046 119.064 119.070 0.066 0.000 2.555 473 H HA 0.388 4.944 4.556 0.000 0.000 0.269 473 H C -0.538 174.824 175.328 0.057 0.000 0.988 473 H CA 1.395 57.473 56.048 0.050 0.000 1.178 473 H CB 0.293 30.081 29.762 0.044 0.000 1.373 473 H HN 0.159 nan 8.280 nan 0.000 0.588 474 S N -0.959 114.830 115.700 0.148 0.000 2.720 474 S HA 0.102 4.572 4.470 0.000 0.000 0.318 474 S C -1.197 173.525 174.600 0.203 0.000 0.872 474 S CA -0.333 57.945 58.200 0.131 0.000 0.794 474 S CB -0.663 62.622 63.200 0.142 0.000 1.009 474 S HN 0.387 nan 8.310 nan 0.000 0.491 475 V N 5.568 125.614 119.914 0.220 0.000 5.702 475 V HA -0.213 3.907 4.120 0.000 0.000 0.268 475 V C 1.489 177.624 176.094 0.069 0.000 0.689 475 V CA 1.524 63.901 62.300 0.129 0.000 0.965 475 V CB -2.519 29.344 31.823 0.067 0.000 1.107 475 V HN 0.842 nan 8.190 nan 0.000 0.434 476 I N 0.809 121.420 120.570 0.069 0.000 2.235 476 I HA 0.302 4.472 4.170 0.000 0.000 0.241 476 I C 1.569 177.691 176.117 0.008 0.000 1.085 476 I CA 1.798 63.112 61.300 0.023 0.000 1.378 476 I CB 0.115 38.124 38.000 0.015 0.000 1.076 476 I HN 0.752 nan 8.210 nan 0.000 0.415 477 G N -0.566 108.246 108.800 0.019 0.000 2.815 477 G HA2 0.595 4.555 3.960 0.000 0.000 0.305 477 G HA3 0.595 4.555 3.960 0.000 0.000 0.305 477 G C -1.426 173.485 174.900 0.018 0.000 1.277 477 G CA 0.187 45.291 45.100 0.007 0.000 0.795 477 G HN 0.260 nan 8.290 nan 0.000 0.528 478 S N -1.521 114.185 115.700 0.009 0.000 2.558 478 S HA 0.758 5.229 4.470 0.000 0.000 0.277 478 S C -0.942 173.665 174.600 0.010 0.000 1.143 478 S CA -0.349 57.861 58.200 0.017 0.000 0.865 478 S CB 1.381 64.591 63.200 0.017 0.000 1.102 478 S HN 1.099 nan 8.310 nan 0.000 0.454 479 S N 0.582 116.293 115.700 0.019 0.000 2.715 479 S HA 1.067 5.537 4.470 0.000 0.000 0.307 479 S C -0.443 174.174 174.600 0.028 0.000 1.119 479 S CA -0.388 57.822 58.200 0.017 0.000 0.937 479 S CB 1.535 64.743 63.200 0.015 0.000 1.150 479 S HN 1.789 nan 8.310 nan 0.000 0.521 480 A N 0.449 123.286 122.820 0.030 0.000 2.608 480 A HA 0.777 5.097 4.320 0.000 0.000 0.292 480 A C -1.354 176.255 177.584 0.042 0.000 1.066 480 A CA -0.702 51.363 52.037 0.047 0.000 0.676 480 A CB 1.411 20.450 19.000 0.064 0.000 1.277 480 A HN 0.583 nan 8.150 nan 0.000 0.413 481 T N 1.873 116.456 114.554 0.048 0.000 3.355 481 T HA 0.525 4.875 4.350 0.000 0.000 0.324 481 T C -0.469 174.256 174.700 0.042 0.000 0.932 481 T CA -0.039 62.081 62.100 0.034 0.000 1.032 481 T CB 0.150 69.028 68.868 0.018 0.000 1.027 481 T HN 1.127 nan 8.240 nan 0.000 0.456 482 I N 0.436 121.034 120.570 0.048 0.000 2.750 482 I HA 0.810 4.980 4.170 0.000 0.000 0.308 482 I C -0.879 175.253 176.117 0.025 0.000 1.016 482 I CA -0.972 60.358 61.300 0.049 0.000 1.098 482 I CB 2.117 40.163 38.000 0.076 0.000 1.279 482 I HN 0.400 nan 8.210 nan 0.000 0.454 483 Q N 3.845 123.661 119.800 0.027 0.000 2.421 483 Q HA 0.558 4.898 4.340 0.000 0.000 0.280 483 Q C -1.417 174.613 176.000 0.050 0.000 1.085 483 Q CA -0.955 54.873 55.803 0.041 0.000 0.807 483 Q CB 3.168 31.956 28.738 0.085 0.000 1.405 483 Q HN 0.655 nan 8.270 nan 0.000 0.419 484 M N 1.648 121.268 119.600 0.034 0.000 2.235 484 M HA 0.402 4.882 4.480 0.000 0.000 0.351 484 M C -0.748 175.667 176.300 0.191 0.000 1.178 484 M CA -0.517 54.827 55.300 0.073 0.000 1.143 484 M CB 0.999 33.617 32.600 0.030 0.000 1.530 484 M HN 0.245 nan 8.290 nan 0.000 0.461 485 V N 2.564 122.564 119.914 0.144 0.000 2.540 485 V HA 0.564 4.684 4.120 0.000 0.000 0.302 485 V C -0.585 175.582 176.094 0.122 0.000 1.035 485 V CA -0.827 61.489 62.300 0.026 0.000 0.873 485 V CB 1.840 33.499 31.823 -0.274 0.000 0.992 485 V HN 0.744 nan 8.190 nan 0.000 0.428 486 R N 2.147 122.675 120.500 0.046 0.000 2.393 486 R HA 0.500 4.840 4.340 0.000 0.000 0.315 486 R C -0.422 175.903 176.300 0.042 0.000 0.952 486 R CA -0.358 55.748 56.100 0.010 0.000 0.842 486 R CB 1.398 31.561 30.300 -0.228 0.000 1.163 486 R HN 0.803 nan 8.270 nan 0.000 0.450 487 E N 1.985 122.279 120.200 0.157 0.000 2.259 487 E HA 0.210 4.561 4.350 0.000 0.000 0.281 487 E C -0.838 175.826 176.600 0.106 0.000 1.037 487 E CA -0.337 56.151 56.400 0.147 0.000 0.854 487 E CB 1.432 31.275 29.700 0.237 0.000 1.051 487 E HN 0.184 nan 8.360 nan 0.000 0.409 488 V N 5.794 125.765 119.914 0.094 0.000 2.334 488 V HA 0.075 4.195 4.120 0.000 0.000 0.281 488 V C 0.115 176.256 176.094 0.080 0.000 1.016 488 V CA -0.820 61.527 62.300 0.077 0.000 0.832 488 V CB 1.033 32.945 31.823 0.147 0.000 0.999 488 V HN 0.601 nan 8.190 nan 0.000 0.439 489 Q N 3.390 123.212 119.800 0.037 0.000 2.354 489 Q HA 0.237 4.577 4.340 0.000 0.000 0.244 489 Q C 0.187 176.201 176.000 0.024 0.000 0.969 489 Q CA -0.667 55.154 55.803 0.030 0.000 0.885 489 Q CB 0.377 29.110 28.738 -0.008 0.000 1.241 489 Q HN 0.684 nan 8.270 nan 0.000 0.461 490 N N 0.625 119.363 118.700 0.064 0.000 2.560 490 N HA -0.248 4.492 4.740 0.000 0.000 0.296 490 N C -0.013 175.522 175.510 0.042 0.000 1.257 490 N CA 0.559 53.641 53.050 0.054 0.000 0.717 490 N CB -0.659 37.797 38.487 -0.052 0.000 0.951 490 N HN 0.716 nan 8.380 nan 0.000 0.542 491 F N 2.529 122.481 119.950 0.002 0.000 2.333 491 F HA -0.053 4.474 4.527 0.000 0.000 0.300 491 F C 1.875 177.772 175.800 0.162 0.000 1.083 491 F CA 0.911 58.951 58.000 0.067 0.000 1.395 491 F CB -0.808 38.057 39.000 -0.225 0.000 1.056 491 F HN 0.519 nan 8.300 nan 0.000 0.529 492 Y N 2.877 122.382 120.300 -1.325 0.000 2.165 492 Y HA -0.055 4.495 4.550 0.000 0.000 0.286 492 Y C 0.849 176.498 175.900 -0.419 0.000 1.155 492 Y CA 1.671 59.074 58.100 -1.161 0.000 1.164 492 Y CB -0.208 37.696 38.460 -0.927 0.000 0.978 492 Y HN 0.339 nan 8.280 nan 0.000 0.513 493 K N -1.184 118.930 120.400 -0.476 0.000 2.557 493 K HA 0.378 4.698 4.320 0.000 0.000 0.261 493 K C -0.473 175.563 176.600 -0.939 0.000 0.932 493 K CA -0.335 55.453 56.287 -0.832 0.000 0.829 493 K CB 1.313 33.470 32.500 -0.572 0.000 1.358 493 K HN 0.003 nan 8.250 nan 0.000 0.430 494 T N -0.286 113.422 114.554 -1.411 0.000 2.748 494 T HA 0.292 4.642 4.350 0.000 0.000 0.304 494 T C -2.029 172.371 174.700 -0.501 0.000 1.041 494 T CA -0.908 60.602 62.100 -0.984 0.000 1.033 494 T CB 0.108 68.390 68.868 -0.977 0.000 0.995 494 T HN 0.404 nan 8.240 nan 0.000 0.536 495 P HA 0.086 nan 4.420 nan 0.000 0.271 495 P C 1.345 178.655 177.300 0.018 0.000 1.244 495 P CA -0.396 62.625 63.100 -0.132 0.000 0.793 495 P CB 0.392 32.017 31.700 -0.126 0.000 0.984 496 E N 1.009 121.223 120.200 0.023 0.000 2.108 496 E HA -0.275 4.075 4.350 0.000 0.000 0.203 496 E C 1.173 177.770 176.600 -0.005 0.000 1.022 496 E CA 2.339 58.761 56.400 0.037 0.000 0.823 496 E CB -1.356 28.343 29.700 -0.001 0.000 0.744 496 E HN 0.471 nan 8.360 nan 0.000 0.456 497 A N 1.302 124.111 122.820 -0.018 0.000 2.379 497 A HA 0.481 4.802 4.320 0.000 0.000 0.236 497 A C 0.949 178.518 177.584 -0.024 0.000 1.272 497 A CA 0.624 52.637 52.037 -0.040 0.000 0.886 497 A CB -0.262 18.715 19.000 -0.037 0.000 0.962 497 A HN 0.500 nan 8.150 nan 0.000 0.504 498 G N -0.179 108.642 108.800 0.035 0.000 2.814 498 G HA2 -0.080 3.881 3.960 0.000 0.000 0.677 498 G HA3 -0.080 3.881 3.960 0.000 0.000 0.677 498 G C -0.155 174.698 174.900 -0.078 0.000 1.429 498 G CA -0.181 44.930 45.100 0.019 0.000 0.868 498 G HN 1.571 nan 8.290 nan 0.000 0.553 499 I N -1.444 119.056 120.570 -0.116 0.000 2.493 499 I HA 0.914 5.084 4.170 0.000 0.000 0.298 499 I C 0.046 176.080 176.117 -0.139 0.000 0.998 499 I CA -1.279 59.926 61.300 -0.158 0.000 1.137 499 I CB 1.876 39.748 38.000 -0.213 0.000 1.310 499 I HN 0.853 nan 8.210 nan 0.000 0.445 500 K N 3.828 124.134 120.400 -0.158 0.000 2.352 500 K HA 0.430 4.750 4.320 0.000 0.000 0.240 500 K C -0.978 175.520 176.600 -0.170 0.000 1.017 500 K CA -0.753 55.477 56.287 -0.094 0.000 0.851 500 K CB 1.460 33.939 32.500 -0.034 0.000 1.261 500 K HN 0.585 nan 8.250 nan 0.000 0.451 501 Y N 0.240 120.544 120.300 0.007 0.000 2.481 501 Y HA 0.065 4.615 4.550 0.000 0.000 0.258 501 Y C -0.160 175.753 175.900 0.022 0.000 1.103 501 Y CA -0.108 58.002 58.100 0.017 0.000 1.287 501 Y CB 0.286 38.770 38.460 0.040 0.000 1.108 501 Y HN 0.718 nan 8.280 nan 0.000 0.529 502 N N 0.366 119.158 118.700 0.154 0.000 2.753 502 N HA -0.230 4.511 4.740 0.000 0.000 0.251 502 N C -1.263 174.370 175.510 0.205 0.000 1.097 502 N CA 1.107 54.231 53.050 0.125 0.000 0.786 502 N CB -1.731 36.805 38.487 0.082 0.000 1.137 502 N HN 0.430 nan 8.380 nan 0.000 0.566 503 N N -0.414 118.422 118.700 0.228 0.000 2.610 503 N HA 0.260 5.000 4.740 0.000 0.000 0.264 503 N C -1.030 174.567 175.510 0.145 0.000 1.348 503 N CA -0.609 52.567 53.050 0.209 0.000 0.819 503 N CB 1.332 39.918 38.487 0.166 0.000 1.521 503 N HN -0.022 nan 8.380 nan 0.000 0.497 504 Q N 1.599 121.469 119.800 0.115 0.000 2.257 504 Q HA 0.550 4.890 4.340 0.000 0.000 0.255 504 Q C -0.385 175.634 176.000 0.032 0.000 0.920 504 Q CA -0.533 55.325 55.803 0.093 0.000 0.927 504 Q CB 1.055 29.850 28.738 0.094 0.000 1.229 504 Q HN 0.591 nan 8.270 nan 0.000 0.433 505 I N -1.179 119.419 120.570 0.046 0.000 3.217 505 I HA 0.620 4.790 4.170 0.000 0.000 0.308 505 I C -0.799 175.328 176.117 0.017 0.000 1.091 505 I CA -1.214 60.084 61.300 -0.002 0.000 1.013 505 I CB 1.837 39.808 38.000 -0.048 0.000 1.250 505 I HN 0.383 nan 8.210 nan 0.000 0.496 506 K N 0.779 121.169 120.400 -0.016 0.000 2.123 506 K HA 0.325 4.645 4.320 0.000 0.000 0.248 506 K C -1.174 175.357 176.600 -0.114 0.000 0.969 506 K CA -0.849 55.387 56.287 -0.084 0.000 0.882 506 K CB 0.743 33.211 32.500 -0.053 0.000 1.080 506 K HN 0.462 nan 8.250 nan 0.000 0.441 507 D N 1.787 122.046 120.400 -0.234 0.000 2.520 507 D HA -0.029 4.611 4.640 0.000 0.000 0.243 507 D C 0.422 176.727 176.300 0.008 0.000 1.160 507 D CA 0.933 54.816 54.000 -0.195 0.000 0.877 507 D CB 0.283 40.981 40.800 -0.170 0.000 1.150 507 D HN 0.560 nan 8.370 nan 0.000 0.494 508 R N 0.654 121.233 120.500 0.132 0.000 3.603 508 R HA -0.267 4.073 4.340 0.000 0.000 0.479 508 R C 1.674 178.039 176.300 0.110 0.000 0.745 508 R CA 1.113 57.292 56.100 0.132 0.000 1.476 508 R CB -1.896 28.462 30.300 0.096 0.000 2.147 508 R HN 0.441 nan 8.270 nan 0.000 0.447 509 S N 0.750 116.509 115.700 0.097 0.000 2.392 509 S HA -0.139 4.331 4.470 0.000 0.000 0.232 509 S C 0.985 175.640 174.600 0.092 0.000 1.041 509 S CA 1.443 59.686 58.200 0.070 0.000 1.026 509 S CB -0.057 63.168 63.200 0.042 0.000 0.845 509 S HN 0.375 nan 8.310 nan 0.000 0.465 510 M N 2.481 122.157 119.600 0.127 0.000 2.194 510 M HA 0.210 4.690 4.480 0.000 0.000 0.347 510 M C -0.813 175.552 176.300 0.108 0.000 1.439 510 M CA 0.195 55.576 55.300 0.135 0.000 1.131 510 M CB 0.201 32.891 32.600 0.151 0.000 1.733 510 M HN 0.514 nan 8.290 nan 0.000 0.467 511 E N 3.484 123.766 120.200 0.135 0.000 2.363 511 E HA 0.460 4.810 4.350 0.000 0.000 0.281 511 E C -1.551 175.149 176.600 0.167 0.000 0.953 511 E CA -0.979 55.482 56.400 0.101 0.000 0.778 511 E CB 1.240 30.991 29.700 0.086 0.000 1.220 511 E HN 0.619 nan 8.360 nan 0.000 0.431 512 S N 2.032 117.784 115.700 0.087 0.000 2.693 512 S HA 0.361 4.831 4.470 0.000 0.000 0.276 512 S C 0.414 175.114 174.600 0.166 0.000 1.192 512 S CA -0.838 57.439 58.200 0.128 0.000 0.994 512 S CB 0.632 63.876 63.200 0.073 0.000 1.012 512 S HN 0.692 nan 8.310 nan 0.000 0.550 513 N N 0.436 119.278 118.700 0.236 0.000 2.288 513 N HA 0.158 4.898 4.740 0.000 0.000 0.237 513 N C -0.040 175.479 175.510 0.015 0.000 1.311 513 N CA -0.140 53.021 53.050 0.186 0.000 0.909 513 N CB -0.769 37.870 38.487 0.252 0.000 1.167 513 N HN 0.830 nan 8.380 nan 0.000 0.476 514 T N -2.653 111.882 114.554 -0.031 0.000 2.913 514 T HA 0.648 4.998 4.350 0.000 0.000 0.287 514 T C -0.021 174.631 174.700 -0.080 0.000 1.008 514 T CA -0.735 61.249 62.100 -0.194 0.000 1.067 514 T CB 0.050 68.850 68.868 -0.112 0.000 0.996 514 T HN 0.547 nan 8.240 nan 0.000 0.513 515 F N -1.709 118.281 119.950 0.067 0.000 2.643 515 F HA 0.758 5.285 4.527 0.000 0.000 0.314 515 F C -0.382 175.499 175.800 0.136 0.000 1.096 515 F CA -1.432 56.607 58.000 0.066 0.000 0.953 515 F CB 1.279 40.281 39.000 0.002 0.000 1.345 515 F HN 0.475 nan 8.300 nan 0.000 0.468 516 S N 1.439 117.380 115.700 0.401 0.000 2.537 516 S HA 0.468 4.938 4.470 0.000 0.000 0.275 516 S C -1.265 173.601 174.600 0.444 0.000 1.272 516 S CA -0.401 57.990 58.200 0.319 0.000 1.050 516 S CB 0.652 63.947 63.200 0.158 0.000 0.961 516 S HN 0.530 nan 8.310 nan 0.000 0.496 517 F N 4.591 124.691 119.950 0.250 0.000 2.403 517 F HA 0.434 4.962 4.527 0.000 0.000 0.355 517 F C -0.135 175.665 175.800 0.000 0.000 1.119 517 F CA -1.516 56.564 58.000 0.134 0.000 1.007 517 F CB 0.503 39.677 39.000 0.290 0.000 1.194 517 F HN 0.483 nan 8.300 nan 0.000 0.443 518 N N 4.374 122.704 118.700 -0.617 0.000 2.498 518 N HA 0.054 4.794 4.740 0.000 0.000 0.277 518 N C -0.416 174.481 175.510 -1.022 0.000 1.208 518 N CA 0.091 52.747 53.050 -0.655 0.000 1.029 518 N CB 0.170 38.447 38.487 -0.349 0.000 1.403 518 N HN 0.587 nan 8.380 nan 0.000 0.500 519 S N 1.575 116.623 115.700 -1.086 0.000 2.552 519 S HA 0.140 4.610 4.470 0.000 0.000 0.289 519 S C 1.663 176.032 174.600 -0.385 0.000 1.304 519 S CA -0.131 57.641 58.200 -0.713 0.000 1.063 519 S CB 0.985 63.913 63.200 -0.453 0.000 0.848 519 S HN 0.551 nan 8.310 nan 0.000 0.499 520 G N 3.244 111.914 108.800 -0.217 0.000 2.462 520 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 520 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 520 G C 0.863 175.696 174.900 -0.112 0.000 1.121 520 G CA 0.170 45.189 45.100 -0.134 0.000 0.758 520 G HN 0.779 nan 8.290 nan 0.000 0.559 521 R N 0.160 120.597 120.500 -0.105 0.000 2.801 521 R HA 0.371 4.711 4.340 0.000 0.000 0.273 521 R C 0.053 176.298 176.300 -0.092 0.000 1.080 521 R CA 0.145 56.199 56.100 -0.077 0.000 1.197 521 R CB 0.296 30.563 30.300 -0.056 0.000 1.109 521 R HN 0.189 nan 8.270 nan 0.000 0.535 522 K N 0.032 120.394 120.400 -0.064 0.000 2.464 522 K HA 0.590 4.910 4.320 0.000 0.000 0.253 522 K C -1.327 175.246 176.600 -0.046 0.000 0.933 522 K CA -0.780 55.471 56.287 -0.060 0.000 0.801 522 K CB 2.056 34.528 32.500 -0.048 0.000 1.271 522 K HN 0.379 nan 8.250 nan 0.000 0.430 523 V N 1.016 120.903 119.914 -0.046 0.000 3.188 523 V HA 0.642 4.763 4.120 0.000 0.000 0.305 523 V C -1.625 174.452 176.094 -0.029 0.000 1.232 523 V CA -0.745 61.535 62.300 -0.033 0.000 1.043 523 V CB 2.577 34.381 31.823 -0.033 0.000 1.068 523 V HN 0.618 nan 8.190 nan 0.000 0.439 524 V N 3.491 123.393 119.914 -0.020 0.000 2.876 524 V HA 0.780 4.901 4.120 0.000 0.000 0.312 524 V C -0.565 175.521 176.094 -0.013 0.000 1.085 524 V CA -0.610 61.680 62.300 -0.017 0.000 0.945 524 V CB 2.056 33.871 31.823 -0.014 0.000 1.017 524 V HN 0.931 nan 8.190 nan 0.000 0.428 525 N N 1.642 120.335 118.700 -0.012 0.000 3.046 525 N HA 0.530 5.270 4.740 0.000 0.000 0.243 525 N C -3.094 172.411 175.510 -0.008 0.000 1.452 525 N CA -1.175 51.870 53.050 -0.009 0.000 0.882 525 N CB 2.416 40.898 38.487 -0.007 0.000 1.425 525 N HN 0.297 nan 8.380 nan 0.000 0.517 526 P HA -0.162 nan 4.420 nan 0.000 0.014 526 P C -1.035 176.261 177.300 -0.006 0.000 0.563 526 P CA 1.243 64.340 63.100 -0.006 0.000 1.035 526 P CB -0.888 30.808 31.700 -0.006 0.000 1.909 527 D N -1.365 119.031 120.400 -0.006 0.000 2.689 527 D HA -0.240 4.400 4.640 0.000 0.000 0.237 527 D C 0.744 177.040 176.300 -0.008 0.000 1.148 527 D CA 1.703 55.699 54.000 -0.006 0.000 0.656 527 D CB -0.879 39.918 40.800 -0.005 0.000 1.050 527 D HN 0.467 nan 8.370 nan 0.000 0.426 528 T N -3.018 111.530 114.554 -0.010 0.000 3.075 528 T HA 0.537 4.887 4.350 0.000 0.000 0.251 528 T C 1.064 175.756 174.700 -0.013 0.000 0.979 528 T CA 1.368 63.461 62.100 -0.011 0.000 1.033 528 T CB 1.337 70.198 68.868 -0.012 0.000 1.104 528 T HN 0.962 nan 8.240 nan 0.000 0.473 529 G N 0.661 109.453 108.800 -0.014 0.000 2.278 529 G HA2 0.121 4.081 3.960 0.000 0.000 0.265 529 G HA3 0.121 4.081 3.960 0.000 0.000 0.265 529 G C 0.089 174.977 174.900 -0.019 0.000 1.329 529 G CA -0.222 44.869 45.100 -0.015 0.000 1.017 529 G HN 0.260 nan 8.290 nan 0.000 0.472 530 L N 0.107 121.317 121.223 -0.022 0.000 2.083 530 L HA 0.031 4.371 4.340 0.000 0.000 0.209 530 L C 1.412 178.261 176.870 -0.034 0.000 1.083 530 L CA 2.116 56.940 54.840 -0.027 0.000 0.752 530 L CB -0.443 41.600 42.059 -0.027 0.000 0.899 530 L HN 0.762 nan 8.230 nan 0.000 0.433 531 E N 0.364 120.545 120.200 -0.032 0.000 2.476 531 E HA -0.232 4.118 4.350 0.000 0.000 0.251 531 E C 0.336 176.906 176.600 -0.050 0.000 1.130 531 E CA 0.936 57.314 56.400 -0.038 0.000 0.736 531 E CB -0.949 28.729 29.700 -0.037 0.000 1.298 531 E HN 0.577 nan 8.360 nan 0.000 0.400 532 E N -1.073 119.097 120.200 -0.049 0.000 3.259 532 E HA -0.235 4.115 4.350 0.000 0.000 0.332 532 E C -0.139 176.414 176.600 -0.078 0.000 1.477 532 E CA 2.190 58.554 56.400 -0.060 0.000 1.742 532 E CB -1.108 28.555 29.700 -0.062 0.000 1.842 532 E HN 0.449 nan 8.360 nan 0.000 0.499 533 D N 1.339 121.677 120.400 -0.104 0.000 2.278 533 D HA 0.502 5.143 4.640 0.000 0.000 0.245 533 D C -0.456 175.734 176.300 -0.183 0.000 1.052 533 D CA -0.761 53.154 54.000 -0.143 0.000 0.834 533 D CB 1.239 41.937 40.800 -0.169 0.000 1.194 533 D HN 0.316 nan 8.370 nan 0.000 0.481 534 V N 2.054 121.849 119.914 -0.199 0.000 2.681 534 V HA -0.010 4.110 4.120 0.000 0.000 0.306 534 V C 0.371 176.237 176.094 -0.380 0.000 1.077 534 V CA 0.252 62.405 62.300 -0.245 0.000 1.224 534 V CB -0.410 31.268 31.823 -0.240 0.000 0.879 534 V HN 0.417 nan 8.190 nan 0.000 0.494 535 L N 6.672 127.706 121.223 -0.315 0.000 2.365 535 L HA 0.684 5.024 4.340 0.000 0.000 0.273 535 L C -0.635 176.114 176.870 -0.202 0.000 1.000 535 L CA -0.736 53.919 54.840 -0.310 0.000 0.819 535 L CB 1.641 43.616 42.059 -0.139 0.000 1.284 535 L HN 0.730 nan 8.230 nan 0.000 0.418 536 Y N -1.438 118.872 120.300 0.017 0.000 2.576 536 Y HA 0.552 5.102 4.550 0.000 0.000 0.346 536 Y C -0.785 175.136 175.900 0.035 0.000 1.018 536 Y CA -1.623 56.490 58.100 0.022 0.000 1.050 536 Y CB 1.488 39.955 38.460 0.010 0.000 1.280 536 Y HN 0.356 nan 8.280 nan 0.000 0.474 537 D N 1.743 122.262 120.400 0.199 0.000 2.343 537 D HA 0.376 5.016 4.640 0.000 0.000 0.255 537 D C -0.892 175.372 176.300 -0.061 0.000 1.187 537 D CA 0.231 54.273 54.000 0.070 0.000 0.875 537 D CB 1.840 42.654 40.800 0.022 0.000 1.136 537 D HN 0.427 nan 8.370 nan 0.000 0.469 538 V N 3.263 123.097 119.914 -0.133 0.000 3.074 538 V HA 0.774 4.894 4.120 0.000 0.000 0.314 538 V C -0.443 175.308 176.094 -0.571 0.000 1.117 538 V CA -0.623 61.498 62.300 -0.299 0.000 1.014 538 V CB 2.472 34.149 31.823 -0.243 0.000 1.057 538 V HN 0.777 nan 8.190 nan 0.000 0.438 539 R N 2.775 123.007 120.500 -0.448 0.000 2.741 539 R HA 0.630 4.970 4.340 0.000 0.000 0.274 539 R C -2.108 174.040 176.300 -0.253 0.000 1.029 539 R CA -0.931 54.842 56.100 -0.545 0.000 0.880 539 R CB 1.450 31.532 30.300 -0.363 0.000 1.264 539 R HN 0.463 nan 8.270 nan 0.000 0.465 540 I N 1.726 122.149 120.570 -0.244 0.000 2.339 540 I HA 0.485 4.655 4.170 0.000 0.000 0.290 540 I C -0.685 175.306 176.117 -0.209 0.000 0.994 540 I CA -1.042 60.089 61.300 -0.282 0.000 1.191 540 I CB 1.917 39.582 38.000 -0.559 0.000 1.343 540 I HN 0.280 nan 8.210 nan 0.000 0.458 541 V N 4.482 124.278 119.914 -0.196 0.000 3.040 541 V HA 0.514 4.634 4.120 0.000 0.000 0.312 541 V C -0.083 175.923 176.094 -0.146 0.000 1.115 541 V CA -0.534 61.695 62.300 -0.119 0.000 0.998 541 V CB 2.625 34.408 31.823 -0.067 0.000 1.042 541 V HN 0.850 nan 8.190 nan 0.000 0.433 542 S N 0.896 116.567 115.700 -0.049 0.000 2.690 542 S HA 0.799 5.269 4.470 0.000 0.000 0.291 542 S C -0.185 174.425 174.600 0.018 0.000 1.138 542 S CA -0.301 57.876 58.200 -0.037 0.000 1.013 542 S CB 1.782 65.002 63.200 0.035 0.000 1.053 542 S HN 1.058 nan 8.310 nan 0.000 0.539 543 T N -1.341 113.227 114.554 0.024 0.000 2.950 543 T HA 0.462 4.812 4.350 0.000 0.000 0.288 543 T C -0.737 174.088 174.700 0.209 0.000 1.035 543 T CA -0.872 61.292 62.100 0.107 0.000 1.028 543 T CB 0.596 69.472 68.868 0.014 0.000 1.109 543 T HN 0.541 nan 8.240 nan 0.000 0.514 544 D N 1.898 122.407 120.400 0.183 0.000 2.548 544 D HA 0.034 4.675 4.640 0.000 0.000 0.231 544 D C 0.922 177.325 176.300 0.172 0.000 1.142 544 D CA 0.290 54.364 54.000 0.123 0.000 0.866 544 D CB 0.467 41.317 40.800 0.084 0.000 1.190 544 D HN 0.682 nan 8.370 nan 0.000 0.469 545 R N 1.323 121.897 120.500 0.125 0.000 2.543 545 R HA 0.102 4.443 4.340 0.000 0.000 0.277 545 R C 0.277 176.649 176.300 0.119 0.000 1.074 545 R CA -0.674 55.556 56.100 0.216 0.000 1.076 545 R CB 0.606 30.992 30.300 0.143 0.000 0.993 545 R HN 0.370 nan 8.270 nan 0.000 0.459 546 D N 2.214 122.690 120.400 0.127 0.000 2.414 546 D HA -0.067 4.573 4.640 0.000 0.000 0.259 546 D C 0.425 176.766 176.300 0.068 0.000 1.269 546 D CA -0.279 53.773 54.000 0.088 0.000 1.028 546 D CB 0.416 41.266 40.800 0.083 0.000 1.093 546 D HN 0.612 nan 8.370 nan 0.000 0.545 547 S N -1.560 114.171 115.700 0.052 0.000 2.584 547 S HA -0.139 4.331 4.470 0.000 0.000 0.240 547 S C 1.257 175.881 174.600 0.041 0.000 0.975 547 S CA 0.611 58.835 58.200 0.039 0.000 0.949 547 S CB -0.336 62.883 63.200 0.032 0.000 0.761 547 S HN 0.644 nan 8.310 nan 0.000 0.536 548 K N 0.566 120.997 120.400 0.052 0.000 2.447 548 K HA 0.301 4.621 4.320 0.000 0.000 0.205 548 K C 0.683 177.326 176.600 0.071 0.000 1.059 548 K CA 0.479 56.797 56.287 0.051 0.000 1.065 548 K CB 0.180 32.706 32.500 0.043 0.000 0.885 548 K HN 0.406 nan 8.250 nan 0.000 0.545 549 G N 1.871 110.731 108.800 0.099 0.000 2.141 549 G HA2 -0.143 3.818 3.960 0.000 0.000 0.195 549 G HA3 -0.143 3.818 3.960 0.000 0.000 0.195 549 G C -0.287 174.769 174.900 0.260 0.000 1.012 549 G CA -0.091 45.106 45.100 0.162 0.000 0.696 549 G HN 0.266 nan 8.290 nan 0.000 0.508 550 I N 0.679 121.377 120.570 0.212 0.000 2.560 550 I HA 0.506 4.676 4.170 0.000 0.000 0.283 550 I C 0.647 176.839 176.117 0.125 0.000 1.115 550 I CA -0.357 61.025 61.300 0.135 0.000 1.066 550 I CB 1.609 39.647 38.000 0.063 0.000 1.221 550 I HN 0.215 nan 8.210 nan 0.000 0.450 551 G N 5.313 114.179 108.800 0.110 0.000 2.601 551 G HA2 0.585 4.545 3.960 0.000 0.000 0.317 551 G HA3 0.585 4.545 3.960 0.000 0.000 0.317 551 G C -0.594 174.279 174.900 -0.044 0.000 1.246 551 G CA -0.491 44.658 45.100 0.082 0.000 1.012 551 G HN 0.281 nan 8.290 nan 0.000 0.494 552 K N -0.742 119.589 120.400 -0.115 0.000 2.090 552 K HA 0.492 4.812 4.320 0.000 0.000 0.250 552 K C -0.601 175.880 176.600 -0.199 0.000 1.004 552 K CA -0.668 55.502 56.287 -0.194 0.000 0.919 552 K CB 1.955 34.222 32.500 -0.388 0.000 1.045 552 K HN 0.135 nan 8.250 nan 0.000 0.471 553 V N 3.627 123.442 119.914 -0.165 0.000 2.313 553 V HA 0.338 4.459 4.120 0.000 0.000 0.278 553 V C 0.192 176.146 176.094 -0.233 0.000 1.017 553 V CA -0.740 61.461 62.300 -0.165 0.000 0.823 553 V CB 0.416 32.218 31.823 -0.036 0.000 1.010 553 V HN 0.607 nan 8.190 nan 0.000 0.443 554 I N 3.134 123.511 120.570 -0.320 0.000 2.750 554 I HA 0.741 4.911 4.170 0.000 0.000 0.308 554 I C -0.744 175.264 176.117 -0.182 0.000 1.016 554 I CA -0.873 60.249 61.300 -0.297 0.000 1.098 554 I CB 2.304 39.999 38.000 -0.509 0.000 1.279 554 I HN 0.525 nan 8.210 nan 0.000 0.454 555 I N 2.967 123.550 120.570 0.022 0.000 2.582 555 I HA 0.867 5.037 4.170 0.000 0.000 0.292 555 I C -0.304 176.105 176.117 0.486 0.000 1.066 555 I CA -0.041 61.357 61.300 0.163 0.000 1.053 555 I CB 1.775 39.870 38.000 0.158 0.000 1.241 555 I HN 1.032 nan 8.210 nan 0.000 0.421 556 G N 6.030 115.054 108.800 0.373 0.000 2.321 556 G HA2 0.327 4.287 3.960 0.000 0.000 0.296 556 G HA3 0.327 4.287 3.960 0.000 0.000 0.296 556 G C -3.445 171.393 174.900 -0.103 0.000 1.287 556 G CA -0.674 44.495 45.100 0.116 0.000 0.846 556 G HN 0.365 nan 8.290 nan 0.000 0.508 557 P HA 0.748 nan 4.420 nan 0.000 0.289 557 P C -0.840 175.907 177.300 -0.922 0.000 1.299 557 P CA -0.344 62.246 63.100 -0.849 0.000 0.766 557 P CB 0.615 31.892 31.700 -0.704 0.000 1.226 558 F N -2.043 117.646 119.950 -0.435 0.000 2.980 558 F HA 0.665 5.193 4.527 0.000 0.000 0.335 558 F C 0.106 175.837 175.800 -0.115 0.000 1.210 558 F CA -0.813 57.022 58.000 -0.276 0.000 0.986 558 F CB 0.234 39.253 39.000 0.032 0.000 1.469 558 F HN 0.190 nan 8.300 nan 0.000 0.519 559 A N -0.333 122.719 122.820 0.387 0.000 2.269 559 A HA 0.578 4.899 4.320 0.000 0.000 0.327 559 A C 0.126 177.856 177.584 0.243 0.000 1.112 559 A CA -0.312 51.906 52.037 0.302 0.000 0.865 559 A CB 0.386 19.619 19.000 0.388 0.000 1.227 559 A HN 0.628 nan 8.150 nan 0.000 0.498 560 S N -0.307 115.493 115.700 0.167 0.000 2.720 560 S HA 0.420 4.890 4.470 0.000 0.000 0.222 560 S C 0.783 175.463 174.600 0.133 0.000 0.958 560 S CA 0.507 58.785 58.200 0.131 0.000 0.943 560 S CB -0.585 62.667 63.200 0.088 0.000 0.779 560 S HN 1.538 nan 8.310 nan 0.000 0.526 561 G N 0.982 109.874 108.800 0.153 0.000 2.452 561 G HA2 0.117 4.077 3.960 0.000 0.000 0.224 561 G HA3 0.117 4.077 3.960 0.000 0.000 0.224 561 G C -1.244 173.792 174.900 0.226 0.000 1.208 561 G CA -0.440 44.787 45.100 0.213 0.000 0.946 561 G HN 0.084 nan 8.290 nan 0.000 0.481 562 D N -0.208 120.402 120.400 0.350 0.000 2.340 562 D HA 0.259 4.899 4.640 0.000 0.000 0.220 562 D C 0.342 176.783 176.300 0.236 0.000 1.039 562 D CA 0.578 54.802 54.000 0.373 0.000 0.866 562 D CB 1.159 42.376 40.800 0.694 0.000 0.913 562 D HN 0.081 nan 8.370 nan 0.000 0.523 563 V N 1.288 121.227 119.914 0.043 0.000 2.495 563 V HA 0.187 4.307 4.120 0.000 0.000 0.298 563 V C 0.109 176.083 176.094 -0.200 0.000 1.031 563 V CA -0.729 61.426 62.300 -0.241 0.000 0.871 563 V CB 1.966 33.316 31.823 -0.788 0.000 0.988 563 V HN 0.044 nan 8.190 nan 0.000 0.432 564 T N 2.095 116.546 114.554 -0.171 0.000 2.729 564 T HA 0.480 4.830 4.350 0.000 0.000 0.296 564 T C -0.276 174.344 174.700 -0.134 0.000 0.928 564 T CA -0.643 61.398 62.100 -0.099 0.000 1.045 564 T CB 0.440 69.278 68.868 -0.050 0.000 0.902 564 T HN 0.678 nan 8.240 nan 0.000 0.500 565 E N 3.502 123.662 120.200 -0.066 0.000 2.227 565 E HA 0.355 4.705 4.350 0.000 0.000 0.282 565 E C 0.071 176.667 176.600 -0.007 0.000 1.015 565 E CA -0.819 55.563 56.400 -0.031 0.000 0.823 565 E CB 0.787 30.525 29.700 0.063 0.000 1.081 565 E HN 0.521 nan 8.360 nan 0.000 0.396 566 N N 1.130 119.827 118.700 -0.006 0.000 3.184 566 N HA 0.040 4.780 4.740 0.000 0.000 0.353 566 N C 0.713 176.235 175.510 0.020 0.000 1.441 566 N CA -0.535 52.517 53.050 0.003 0.000 0.723 566 N CB 0.487 38.969 38.487 -0.008 0.000 1.547 566 N HN 0.548 nan 8.380 nan 0.000 0.624 567 E N 0.009 120.220 120.200 0.018 0.000 2.152 567 E HA -0.059 4.291 4.350 0.000 0.000 0.192 567 E C 0.487 177.105 176.600 0.030 0.000 0.983 567 E CA 1.141 57.556 56.400 0.024 0.000 0.818 567 E CB 0.184 29.896 29.700 0.019 0.000 0.758 567 E HN 0.319 nan 8.360 nan 0.000 0.467 568 N N 0.558 119.272 118.700 0.023 0.000 2.240 568 N HA 0.023 4.763 4.740 0.000 0.000 0.187 568 N C 0.504 176.037 175.510 0.039 0.000 1.042 568 N CA 0.448 53.515 53.050 0.028 0.000 0.861 568 N CB -0.108 38.388 38.487 0.015 0.000 1.026 568 N HN 0.107 nan 8.380 nan 0.000 0.441 569 I N 2.665 123.242 120.570 0.011 0.000 2.680 569 I HA -0.063 4.107 4.170 0.000 0.000 0.286 569 I C 0.001 176.163 176.117 0.075 0.000 1.144 569 I CA 0.579 61.874 61.300 -0.007 0.000 1.370 569 I CB -0.017 37.908 38.000 -0.124 0.000 1.420 569 I HN 0.027 nan 8.210 nan 0.000 0.540 570 Q N 7.339 127.265 119.800 0.209 0.000 2.379 570 Q HA 0.446 4.786 4.340 0.000 0.000 0.278 570 Q C -2.542 173.673 176.000 0.358 0.000 1.068 570 Q CA -2.013 53.952 55.803 0.269 0.000 0.816 570 Q CB 2.282 31.109 28.738 0.149 0.000 1.387 570 Q HN 0.212 nan 8.270 nan 0.000 0.413 571 P HA -0.054 nan 4.420 nan 0.000 0.266 571 P C -0.572 176.745 177.300 0.027 0.000 1.195 571 P CA -0.147 62.832 63.100 -0.201 0.000 0.768 571 P CB 0.130 31.707 31.700 -0.205 0.000 0.838 572 Y N 2.815 123.050 120.300 -0.108 0.000 2.712 572 Y HA -0.084 4.467 4.550 0.000 0.000 0.333 572 Y C 1.738 177.650 175.900 0.019 0.000 1.225 572 Y CA 0.477 58.565 58.100 -0.020 0.000 1.499 572 Y CB -0.189 38.240 38.460 -0.051 0.000 1.288 572 Y HN 0.526 nan 8.280 nan 0.000 0.575 573 T N 1.783 116.108 114.554 -0.382 0.000 2.746 573 T HA 0.146 4.496 4.350 0.000 0.000 0.267 573 T C 0.822 175.262 174.700 -0.434 0.000 1.039 573 T CA 1.019 62.905 62.100 -0.357 0.000 1.142 573 T CB -0.559 68.174 68.868 -0.225 0.000 0.866 573 T HN 0.829 nan 8.240 nan 0.000 0.444 574 G N 0.486 108.825 108.800 -0.768 0.000 2.690 574 G HA2 0.488 4.449 3.960 0.000 0.000 0.293 574 G HA3 0.488 4.449 3.960 0.000 0.000 0.293 574 G C -1.395 173.451 174.900 -0.090 0.000 1.399 574 G CA -0.959 43.950 45.100 -0.319 0.000 0.890 574 G HN 0.216 nan 8.290 nan 0.000 0.485 575 N N 0.005 118.711 118.700 0.010 0.000 2.353 575 N HA 0.189 4.929 4.740 0.000 0.000 0.248 575 N C -0.125 175.460 175.510 0.124 0.000 1.240 575 N CA 0.894 53.967 53.050 0.038 0.000 0.862 575 N CB 1.178 39.630 38.487 -0.059 0.000 1.086 575 N HN 0.602 nan 8.380 nan 0.000 0.453 576 D N 0.854 121.385 120.400 0.218 0.000 3.982 576 D HA 0.023 4.663 4.640 0.000 0.000 0.231 576 D C -1.312 175.258 176.300 0.450 0.000 0.891 576 D CA -0.079 54.118 54.000 0.328 0.000 0.755 576 D CB -1.005 40.044 40.800 0.414 0.000 1.742 576 D HN 0.333 nan 8.370 nan 0.000 0.300 577 F N -1.696 118.261 119.950 0.011 0.000 3.737 577 F HA 0.523 5.050 4.527 0.000 0.000 0.327 577 F C -1.593 174.169 175.800 -0.063 0.000 1.053 577 F CA -1.202 56.782 58.000 -0.027 0.000 0.825 577 F CB 0.084 39.051 39.000 -0.056 0.000 1.651 577 F HN -0.292 nan 8.300 nan 0.000 0.485 578 N N 1.593 120.274 118.700 -0.032 0.000 2.457 578 N HA 0.356 5.096 4.740 0.000 0.000 0.250 578 N C -1.325 174.073 175.510 -0.187 0.000 0.982 578 N CA -0.684 52.278 53.050 -0.146 0.000 0.941 578 N CB 1.513 39.991 38.487 -0.016 0.000 1.120 578 N HN 0.494 nan 8.380 nan 0.000 0.505 579 K N 1.173 121.380 120.400 -0.321 0.000 2.098 579 K HA 0.449 4.769 4.320 0.000 0.000 0.261 579 K C 0.062 176.663 176.600 0.002 0.000 0.987 579 K CA -0.876 55.334 56.287 -0.129 0.000 0.916 579 K CB 0.994 33.454 32.500 -0.066 0.000 1.039 579 K HN 0.273 nan 8.250 nan 0.000 0.455 580 L N -1.012 120.272 121.223 0.102 0.000 2.365 580 L HA 0.620 4.960 4.340 0.000 0.000 0.267 580 L C -0.101 176.787 176.870 0.030 0.000 1.033 580 L CA -1.103 53.762 54.840 0.043 0.000 0.802 580 L CB 0.031 42.105 42.059 0.025 0.000 1.267 580 L HN 0.673 nan 8.230 nan 0.000 0.457 581 A N 1.975 124.797 122.820 0.005 0.000 2.526 581 A HA 0.174 4.495 4.320 0.000 0.000 0.267 581 A C 0.460 178.041 177.584 -0.005 0.000 1.095 581 A CA 0.119 52.155 52.037 -0.002 0.000 0.775 581 A CB -1.268 17.729 19.000 -0.005 0.000 1.036 581 A HN 0.844 nan 8.150 nan 0.000 0.510 582 N N 2.597 121.293 118.700 -0.007 0.000 3.259 582 N HA -0.011 4.729 4.740 0.000 0.000 0.308 582 N C 0.646 176.155 175.510 -0.002 0.000 1.334 582 N CA 0.295 53.336 53.050 -0.015 0.000 1.202 582 N CB -0.307 38.165 38.487 -0.024 0.000 1.485 582 N HN 0.486 nan 8.380 nan 0.000 0.549 583 S N -1.120 114.582 115.700 0.004 0.000 2.500 583 S HA -0.097 4.373 4.470 0.000 0.000 0.239 583 S C 0.620 175.233 174.600 0.021 0.000 0.989 583 S CA 0.583 58.789 58.200 0.010 0.000 0.951 583 S CB 0.067 63.273 63.200 0.011 0.000 0.759 583 S HN 0.367 nan 8.310 nan 0.000 0.523 584 D N 0.346 120.763 120.400 0.029 0.000 2.398 584 D HA 0.275 4.915 4.640 0.000 0.000 0.210 584 D C 1.467 177.792 176.300 0.043 0.000 1.094 584 D CA 0.638 54.670 54.000 0.053 0.000 0.839 584 D CB 0.651 41.515 40.800 0.106 0.000 0.963 584 D HN 0.533 nan 8.370 nan 0.000 0.506 585 G N 1.945 110.754 108.800 0.015 0.000 2.225 585 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 585 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 585 G C 0.545 175.435 174.900 -0.017 0.000 0.988 585 G CA 0.015 45.118 45.100 0.005 0.000 0.625 585 G HN 0.303 nan 8.290 nan 0.000 0.527 586 R N 0.775 121.250 120.500 -0.043 0.000 2.774 586 R HA 0.532 4.872 4.340 0.000 0.000 0.269 586 R C -0.075 176.127 176.300 -0.162 0.000 1.068 586 R CA 0.591 56.630 56.100 -0.101 0.000 1.180 586 R CB 0.420 30.597 30.300 -0.205 0.000 1.077 586 R HN 0.421 nan 8.270 nan 0.000 0.513 587 D N -0.120 120.157 120.400 -0.204 0.000 2.127 587 D HA 0.135 4.775 4.640 0.000 0.000 0.167 587 D C -1.595 174.531 176.300 -0.291 0.000 1.210 587 D CA -0.601 53.207 54.000 -0.320 0.000 0.976 587 D CB 0.354 41.069 40.800 -0.141 0.000 1.975 587 D HN 0.460 nan 8.370 nan 0.000 0.527 588 K N 3.042 123.171 120.400 -0.452 0.000 2.606 588 K HA 0.291 4.611 4.320 0.000 0.000 0.259 588 K C -1.592 174.738 176.600 -0.450 0.000 1.001 588 K CA -0.596 55.489 56.287 -0.336 0.000 0.881 588 K CB 1.236 33.611 32.500 -0.208 0.000 1.288 588 K HN 0.276 nan 8.250 nan 0.000 0.452 589 Y N 1.023 121.231 120.300 -0.152 0.000 2.528 589 Y HA 0.490 5.041 4.550 0.000 0.000 0.335 589 Y C -0.392 175.298 175.900 -0.349 0.000 1.093 589 Y CA -0.656 57.395 58.100 -0.081 0.000 1.134 589 Y CB 1.288 39.767 38.460 0.032 0.000 1.253 589 Y HN 0.359 nan 8.280 nan 0.000 0.478 590 Y N -0.309 120.122 120.300 0.217 0.000 2.425 590 Y HA 0.497 5.047 4.550 0.000 0.000 0.344 590 Y C -0.510 175.375 175.900 -0.025 0.000 0.969 590 Y CA -1.389 56.748 58.100 0.061 0.000 1.052 590 Y CB 1.551 39.977 38.460 -0.058 0.000 1.215 590 Y HN 0.207 nan 8.280 nan 0.000 0.451 591 V N 5.066 125.030 119.914 0.084 0.000 2.655 591 V HA 0.035 4.155 4.120 0.000 0.000 0.300 591 V C 0.686 176.775 176.094 -0.008 0.000 1.044 591 V CA 0.461 62.722 62.300 -0.065 0.000 1.095 591 V CB 0.431 32.197 31.823 -0.094 0.000 0.952 591 V HN 0.793 nan 8.190 nan 0.000 0.485 592 I N 1.168 121.716 120.570 -0.035 0.000 4.026 592 I HA 0.777 4.947 4.170 0.000 0.000 0.324 592 I C 0.393 176.551 176.117 0.068 0.000 1.474 592 I CA 0.133 61.438 61.300 0.007 0.000 1.107 592 I CB 0.569 38.561 38.000 -0.012 0.000 1.345 592 I HN 0.708 nan 8.210 nan 0.000 0.531 593 G N 1.502 110.337 108.800 0.059 0.000 2.452 593 G HA2 0.470 4.430 3.960 0.000 0.000 0.224 593 G HA3 0.470 4.430 3.960 0.000 0.000 0.224 593 G C -1.937 173.001 174.900 0.064 0.000 1.208 593 G CA -0.025 45.157 45.100 0.137 0.000 0.946 593 G HN 0.510 nan 8.290 nan 0.000 0.481 594 E N -1.288 118.961 120.200 0.082 0.000 2.396 594 E HA 0.508 4.858 4.350 0.000 0.000 0.280 594 E C -1.683 174.903 176.600 -0.024 0.000 1.065 594 E CA -1.031 55.369 56.400 -0.001 0.000 0.831 594 E CB 1.510 31.203 29.700 -0.010 0.000 1.272 594 E HN 0.674 nan 8.360 nan 0.000 0.443 595 I N 0.211 120.698 120.570 -0.140 0.000 2.359 595 I HA 0.343 4.513 4.170 0.000 0.000 0.294 595 I C -0.091 175.866 176.117 -0.265 0.000 0.987 595 I CA -0.540 60.608 61.300 -0.254 0.000 1.225 595 I CB 1.074 38.712 38.000 -0.604 0.000 1.366 595 I HN 0.542 nan 8.210 nan 0.000 0.466 596 N N 3.721 122.329 118.700 -0.152 0.000 2.469 596 N HA 0.207 4.947 4.740 0.000 0.000 0.239 596 N C 0.200 175.681 175.510 -0.048 0.000 1.053 596 N CA -0.318 52.691 53.050 -0.070 0.000 0.937 596 N CB 0.465 38.943 38.487 -0.015 0.000 1.163 596 N HN 0.563 nan 8.380 nan 0.000 0.509 597 Y N 3.728 124.056 120.300 0.047 0.000 2.114 597 Y HA -0.067 4.484 4.550 0.000 0.000 0.284 597 Y C -0.728 175.198 175.900 0.044 0.000 1.143 597 Y CA 1.332 59.460 58.100 0.048 0.000 1.135 597 Y CB -1.191 37.291 38.460 0.037 0.000 0.980 597 Y HN 0.605 nan 8.280 nan 0.000 0.499 598 P HA -0.165 nan 4.420 nan 0.000 0.214 598 P C 1.358 178.707 177.300 0.082 0.000 1.162 598 P CA 2.368 65.537 63.100 0.115 0.000 0.879 598 P CB -0.174 31.579 31.700 0.087 0.000 0.786 599 A N -0.467 122.391 122.820 0.063 0.000 2.121 599 A HA -0.083 4.238 4.320 0.000 0.000 0.218 599 A C 0.619 178.229 177.584 0.043 0.000 1.154 599 A CA 1.146 53.206 52.037 0.038 0.000 0.679 599 A CB -1.532 17.480 19.000 0.020 0.000 0.795 599 A HN 0.260 nan 8.150 nan 0.000 0.458 600 D N -1.445 118.995 120.400 0.066 0.000 2.956 600 D HA -0.091 4.549 4.640 0.000 0.000 0.240 600 D C -0.331 176.000 176.300 0.051 0.000 1.141 600 D CA 1.004 55.056 54.000 0.086 0.000 0.820 600 D CB -1.719 39.146 40.800 0.107 0.000 0.988 600 D HN 1.144 nan 8.370 nan 0.000 0.417 601 V N -0.233 119.695 119.914 0.022 0.000 2.808 601 V HA 0.803 4.924 4.120 0.000 0.000 0.308 601 V C 0.131 176.228 176.094 0.005 0.000 1.099 601 V CA -0.958 61.345 62.300 0.005 0.000 0.920 601 V CB 2.210 34.028 31.823 -0.007 0.000 1.014 601 V HN 0.250 nan 8.190 nan 0.000 0.425 602 I N 4.813 125.395 120.570 0.020 0.000 2.447 602 I HA 0.565 4.735 4.170 0.000 0.000 0.287 602 I C -1.391 174.772 176.117 0.076 0.000 1.023 602 I CA -0.595 60.742 61.300 0.061 0.000 1.083 602 I CB 1.954 40.018 38.000 0.107 0.000 1.245 602 I HN 0.835 nan 8.210 nan 0.000 0.434 603 Y N 7.159 127.446 120.300 -0.021 0.000 2.425 603 Y HA 0.687 5.237 4.550 0.000 0.000 0.344 603 Y C -1.284 174.651 175.900 0.059 0.000 0.969 603 Y CA -0.738 57.308 58.100 -0.091 0.000 1.052 603 Y CB 1.719 40.120 38.460 -0.099 0.000 1.215 603 Y HN 0.696 nan 8.280 nan 0.000 0.451 604 W N 5.420 126.283 121.300 -0.729 0.000 3.042 604 W HA 0.678 5.338 4.660 0.000 0.000 0.342 604 W C -2.341 173.673 176.519 -0.842 0.000 1.240 604 W CA -1.100 55.884 57.345 -0.601 0.000 1.166 604 W CB 1.293 30.561 29.460 -0.320 0.000 1.469 604 W HN 0.506 nan 8.180 nan 0.000 0.579 605 N N 1.849 120.409 118.700 -0.233 0.000 2.655 605 N HA 0.234 4.974 4.740 0.000 0.000 0.277 605 N C -0.062 175.275 175.510 -0.289 0.000 1.177 605 N CA -0.477 52.354 53.050 -0.365 0.000 0.882 605 N CB 1.302 39.646 38.487 -0.239 0.000 1.481 605 N HN 0.695 nan 8.380 nan 0.000 0.547 606 I N 1.337 121.559 120.570 -0.580 0.000 2.614 606 I HA -0.154 4.016 4.170 0.000 0.000 0.258 606 I C 2.120 178.041 176.117 -0.328 0.000 1.189 606 I CA 0.885 61.897 61.300 -0.481 0.000 1.462 606 I CB -0.008 37.624 38.000 -0.613 0.000 1.092 606 I HN 0.558 nan 8.210 nan 0.000 0.442 607 A N 0.974 123.550 122.820 -0.407 0.000 2.186 607 A HA -0.198 4.122 4.320 0.000 0.000 0.219 607 A C 2.240 179.808 177.584 -0.027 0.000 1.159 607 A CA 1.350 53.365 52.037 -0.035 0.000 0.680 607 A CB -0.445 18.594 19.000 0.067 0.000 0.787 607 A HN 0.390 nan 8.150 nan 0.000 0.467 608 K N -0.196 120.167 120.400 -0.062 0.000 2.155 608 K HA 0.022 4.342 4.320 0.000 0.000 0.203 608 K C 1.096 177.672 176.600 -0.041 0.000 1.052 608 K CA 1.046 57.318 56.287 -0.025 0.000 0.948 608 K CB -0.382 32.116 32.500 -0.004 0.000 0.728 608 K HN 0.799 nan 8.250 nan 0.000 0.448 609 I N -1.394 119.132 120.570 -0.072 0.000 3.653 609 I HA 0.091 4.261 4.170 0.000 0.000 0.268 609 I C 0.317 176.397 176.117 -0.062 0.000 1.287 609 I CA -0.660 60.563 61.300 -0.129 0.000 0.839 609 I CB 0.330 38.182 38.000 -0.246 0.000 1.644 609 I HN -0.132 nan 8.210 nan 0.000 0.767 610 N N 1.183 119.842 118.700 -0.067 0.000 2.389 610 N HA 0.380 5.120 4.740 0.000 0.000 0.260 610 N C -0.744 174.825 175.510 0.098 0.000 1.191 610 N CA -0.107 52.955 53.050 0.019 0.000 0.885 610 N CB 0.498 38.983 38.487 -0.004 0.000 1.162 610 N HN 0.435 nan 8.380 nan 0.000 0.512 611 L N 1.113 122.438 121.223 0.170 0.000 2.305 611 L HA 0.308 4.648 4.340 0.000 0.000 0.281 611 L C 0.535 177.695 176.870 0.483 0.000 1.085 611 L CA -0.220 54.809 54.840 0.316 0.000 0.813 611 L CB 0.754 43.053 42.059 0.402 0.000 1.157 611 L HN -0.093 nan 8.230 nan 0.000 0.436 612 T N -0.215 114.546 114.554 0.344 0.000 2.889 612 T HA 0.077 4.427 4.350 0.000 0.000 0.291 612 T C 1.303 176.212 174.700 0.348 0.000 0.995 612 T CA -0.499 61.744 62.100 0.240 0.000 1.092 612 T CB 1.485 70.420 68.868 0.112 0.000 0.954 612 T HN 0.778 nan 8.240 nan 0.000 0.506 613 S N 1.662 117.408 115.700 0.076 0.000 2.440 613 S HA -0.202 4.269 4.470 0.000 0.000 0.240 613 S C 1.616 176.455 174.600 0.399 0.000 1.014 613 S CA 0.970 59.358 58.200 0.313 0.000 0.980 613 S CB -0.411 62.663 63.200 -0.210 0.000 0.775 613 S HN 0.684 nan 8.310 nan 0.000 0.499 614 E N 1.780 122.087 120.200 0.178 0.000 2.118 614 E HA -0.013 4.337 4.350 0.000 0.000 0.195 614 E C 1.679 178.325 176.600 0.076 0.000 0.992 614 E CA 0.971 57.434 56.400 0.105 0.000 0.804 614 E CB -0.225 29.502 29.700 0.045 0.000 0.741 614 E HN 0.554 nan 8.360 nan 0.000 0.458 615 K N -0.267 120.159 120.400 0.043 0.000 2.611 615 K HA 0.037 4.357 4.320 0.000 0.000 0.193 615 K C -0.603 175.797 176.600 -0.333 0.000 1.026 615 K CA 0.164 56.353 56.287 -0.163 0.000 1.063 615 K CB 0.007 32.466 32.500 -0.069 0.000 0.839 615 K HN 0.081 nan 8.250 nan 0.000 0.505 616 F N 0.526 120.640 119.950 0.274 0.000 2.536 616 F HA 0.118 4.645 4.527 0.000 0.000 0.322 616 F C 1.205 176.981 175.800 -0.040 0.000 1.144 616 F CA -1.106 56.987 58.000 0.155 0.000 0.924 616 F CB 1.549 40.606 39.000 0.095 0.000 1.181 616 F HN -0.012 nan 8.300 nan 0.000 0.438 617 E N 0.947 121.203 120.200 0.094 0.000 2.160 617 E HA -0.110 4.240 4.350 0.000 0.000 0.195 617 E C 0.622 177.176 176.600 -0.077 0.000 0.991 617 E CA 1.167 57.575 56.400 0.014 0.000 0.810 617 E CB -0.247 29.473 29.700 0.034 0.000 0.742 617 E HN 0.378 nan 8.360 nan 0.000 0.466 618 V N -2.242 117.507 119.914 -0.276 0.000 3.403 618 V HA 0.173 4.293 4.120 0.000 0.000 0.305 618 V C 0.870 176.750 176.094 -0.357 0.000 1.060 618 V CA -0.748 61.332 62.300 -0.368 0.000 1.053 618 V CB 1.583 33.097 31.823 -0.516 0.000 1.198 618 V HN 0.081 nan 8.190 nan 0.000 0.447 619 Q N -0.593 119.116 119.800 -0.152 0.000 2.589 619 Q HA 0.211 4.551 4.340 0.000 0.000 0.216 619 Q C 0.879 176.961 176.000 0.137 0.000 0.774 619 Q CA 0.844 56.696 55.803 0.082 0.000 0.909 619 Q CB 0.776 29.552 28.738 0.063 0.000 1.283 619 Q HN 0.895 nan 8.270 nan 0.000 0.597 620 T N 1.667 116.251 114.554 0.050 0.000 2.875 620 T HA 0.648 4.998 4.350 0.000 0.000 0.284 620 T C 0.055 174.802 174.700 0.078 0.000 0.995 620 T CA -0.463 61.682 62.100 0.076 0.000 1.060 620 T CB 0.293 69.189 68.868 0.046 0.000 0.967 620 T HN 0.247 nan 8.240 nan 0.000 0.476 621 I N 0.662 121.315 120.570 0.138 0.000 3.264 621 I HA 0.749 4.919 4.170 0.000 0.000 0.315 621 I C -1.042 175.156 176.117 0.136 0.000 1.154 621 I CA -1.218 60.184 61.300 0.171 0.000 0.962 621 I CB 2.320 40.489 38.000 0.281 0.000 1.265 621 I HN 0.393 nan 8.210 nan 0.000 0.463 622 E N 2.473 122.735 120.200 0.103 0.000 2.183 622 E HA 0.516 4.866 4.350 0.000 0.000 0.271 622 E C -1.477 175.030 176.600 -0.155 0.000 0.919 622 E CA -0.792 55.559 56.400 -0.081 0.000 0.781 622 E CB 2.915 32.515 29.700 -0.167 0.000 1.140 622 E HN 0.495 nan 8.360 nan 0.000 0.402 623 L N 3.365 124.457 121.223 -0.218 0.000 2.318 623 L HA 0.330 4.670 4.340 0.000 0.000 0.277 623 L C -1.650 175.162 176.870 -0.097 0.000 1.008 623 L CA -0.675 54.128 54.840 -0.061 0.000 0.846 623 L CB 0.222 42.348 42.059 0.112 0.000 1.220 623 L HN 0.401 nan 8.230 nan 0.000 0.423 624 Y N 2.671 123.074 120.300 0.172 0.000 2.342 624 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 624 Y C 0.664 176.625 175.900 0.103 0.000 1.067 624 Y CA -0.331 57.845 58.100 0.127 0.000 1.128 624 Y CB 1.862 40.361 38.460 0.066 0.000 1.200 624 Y HN 0.644 nan 8.280 nan 0.000 0.464 625 S N 0.306 116.103 115.700 0.163 0.000 2.564 625 S HA 0.633 5.103 4.470 0.000 0.000 0.274 625 S C -1.756 172.812 174.600 -0.053 0.000 1.124 625 S CA -1.218 56.977 58.200 -0.009 0.000 0.869 625 S CB 1.927 64.975 63.200 -0.254 0.000 1.105 625 S HN 0.582 nan 8.310 nan 0.000 0.472 626 D N 0.345 120.719 120.400 -0.043 0.000 2.278 626 D HA 0.692 5.332 4.640 0.000 0.000 0.245 626 D C -2.962 173.299 176.300 -0.065 0.000 1.052 626 D CA -1.782 52.192 54.000 -0.043 0.000 0.834 626 D CB 1.065 41.858 40.800 -0.013 0.000 1.194 626 D HN 0.250 nan 8.370 nan 0.000 0.481 627 P HA 0.154 nan 4.420 nan 0.000 0.274 627 P C 0.381 177.665 177.300 -0.027 0.000 1.256 627 P CA -0.543 62.522 63.100 -0.057 0.000 0.795 627 P CB 0.590 32.264 31.700 -0.043 0.000 1.038 628 T N -2.868 111.678 114.554 -0.012 0.000 3.069 628 T HA 0.134 4.484 4.350 0.000 0.000 0.252 628 T C -0.231 174.473 174.700 0.006 0.000 1.053 628 T CA 0.105 62.203 62.100 -0.003 0.000 0.964 628 T CB -0.506 68.365 68.868 0.004 0.000 1.005 628 T HN 0.314 nan 8.240 nan 0.000 0.532 629 D N 2.472 122.874 120.400 0.002 0.000 2.312 629 D HA 0.245 4.885 4.640 0.000 0.000 0.252 629 D C 0.323 176.608 176.300 -0.026 0.000 1.150 629 D CA -0.420 53.573 54.000 -0.012 0.000 0.870 629 D CB 0.926 41.696 40.800 -0.050 0.000 1.153 629 D HN -0.048 nan 8.370 nan 0.000 0.457 630 D N 0.703 121.085 120.400 -0.031 0.000 2.340 630 D HA 0.034 4.674 4.640 0.000 0.000 0.220 630 D C -0.269 175.985 176.300 -0.077 0.000 1.039 630 D CA 0.402 54.380 54.000 -0.037 0.000 0.866 630 D CB 0.578 41.359 40.800 -0.031 0.000 0.913 630 D HN 0.075 nan 8.370 nan 0.000 0.523 631 V N 2.136 121.963 119.914 -0.145 0.000 2.668 631 V HA 0.223 4.343 4.120 0.000 0.000 0.304 631 V C -0.578 175.193 176.094 -0.539 0.000 1.071 631 V CA -0.835 61.289 62.300 -0.292 0.000 0.894 631 V CB 2.796 34.416 31.823 -0.338 0.000 1.008 631 V HN -0.110 nan 8.190 nan 0.000 0.425 632 I N 4.770 125.141 120.570 -0.333 0.000 2.336 632 I HA 0.492 4.662 4.170 0.000 0.000 0.292 632 I C -0.566 175.342 176.117 -0.348 0.000 0.991 632 I CA -0.229 60.900 61.300 -0.285 0.000 1.227 632 I CB 1.013 38.994 38.000 -0.031 0.000 1.366 632 I HN 0.379 nan 8.210 nan 0.000 0.466 633 F N 3.428 123.417 119.950 0.065 0.000 2.420 633 F HA 0.414 4.941 4.527 0.000 0.000 0.342 633 F C 1.175 176.995 175.800 0.032 0.000 1.113 633 F CA -0.641 57.387 58.000 0.046 0.000 1.059 633 F CB 1.510 40.530 39.000 0.034 0.000 1.128 633 F HN 0.496 nan 8.300 nan 0.000 0.475 634 T N 1.632 116.306 114.554 0.199 0.000 2.865 634 T HA 0.722 5.072 4.350 0.000 0.000 0.302 634 T C 0.257 175.020 174.700 0.105 0.000 1.078 634 T CA 0.127 62.290 62.100 0.106 0.000 0.942 634 T CB 1.534 70.443 68.868 0.067 0.000 1.387 634 T HN 0.904 nan 8.240 nan 0.000 0.557 635 R N -0.954 119.574 120.500 0.046 0.000 4.247 635 R HA 0.162 4.502 4.340 0.000 0.000 0.109 635 R C -1.368 174.884 176.300 -0.080 0.000 0.732 635 R CA -0.333 55.764 56.100 -0.004 0.000 0.440 635 R CB -0.311 29.973 30.300 -0.027 0.000 1.594 635 R HN 0.528 nan 8.270 nan 0.000 0.332 636 D N 0.661 120.938 120.400 -0.204 0.000 2.422 636 D HA 0.315 4.956 4.640 0.000 0.000 0.227 636 D C 0.404 176.230 176.300 -0.790 0.000 1.190 636 D CA 1.523 55.263 54.000 -0.433 0.000 0.905 636 D CB 0.821 41.352 40.800 -0.448 0.000 1.034 636 D HN 0.784 nan 8.370 nan 0.000 0.507 637 G N 2.200 110.644 108.800 -0.593 0.000 2.199 637 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 637 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 637 G C 0.717 175.507 174.900 -0.183 0.000 0.982 637 G CA 0.162 44.985 45.100 -0.463 0.000 0.632 637 G HN 0.494 nan 8.290 nan 0.000 0.529 638 S N -0.255 115.341 115.700 -0.173 0.000 2.586 638 S HA 0.760 5.230 4.470 0.000 0.000 0.274 638 S C -0.458 174.125 174.600 -0.029 0.000 1.281 638 S CA -0.005 58.126 58.200 -0.116 0.000 1.035 638 S CB 1.773 64.912 63.200 -0.102 0.000 0.962 638 S HN 1.103 nan 8.310 nan 0.000 0.512 639 L N 3.390 124.543 121.223 -0.116 0.000 2.614 639 L HA 0.514 4.855 4.340 0.000 0.000 0.264 639 L C -1.541 175.272 176.870 -0.095 0.000 0.940 639 L CA -0.086 54.671 54.840 -0.139 0.000 0.903 639 L CB 1.248 43.123 42.059 -0.307 0.000 1.306 639 L HN 0.638 nan 8.230 nan 0.000 0.410 640 I N 5.513 126.048 120.570 -0.058 0.000 2.322 640 I HA 0.436 4.606 4.170 0.000 0.000 0.292 640 I C -0.290 175.867 176.117 0.067 0.000 1.060 640 I CA -0.457 60.826 61.300 -0.028 0.000 1.309 640 I CB 1.380 39.376 38.000 -0.007 0.000 1.415 640 I HN 0.390 nan 8.210 nan 0.000 0.492 641 V N 8.021 127.923 119.914 -0.020 0.000 2.914 641 V HA 0.507 4.627 4.120 0.000 0.000 0.314 641 V C -1.521 174.518 176.094 -0.092 0.000 1.084 641 V CA -0.688 61.604 62.300 -0.014 0.000 0.963 641 V CB 2.586 34.318 31.823 -0.153 0.000 1.025 641 V HN 0.528 nan 8.190 nan 0.000 0.432 642 F N 4.514 124.179 119.950 -0.475 0.000 2.513 642 F HA 0.602 5.129 4.527 0.000 0.000 0.358 642 F C 0.028 175.641 175.800 -0.312 0.000 1.118 642 F CA -0.223 57.343 58.000 -0.723 0.000 1.037 642 F CB 1.199 39.127 39.000 -1.787 0.000 1.276 642 F HN 0.446 nan 8.300 nan 0.000 0.446 643 E N 4.972 124.863 120.200 -0.515 0.000 3.167 643 E HA 0.060 4.410 4.350 0.000 0.000 0.212 643 E C 0.287 176.553 176.600 -0.556 0.000 1.143 643 E CA -0.081 56.054 56.400 -0.443 0.000 1.002 643 E CB 0.887 30.454 29.700 -0.223 0.000 1.315 643 E HN 0.823 nan 8.360 nan 0.000 0.422 644 N N 2.130 120.310 118.700 -0.866 0.000 2.058 644 N HA -0.215 4.525 4.740 0.000 0.000 0.191 644 N C 1.312 176.625 175.510 -0.329 0.000 1.037 644 N CA 2.254 54.927 53.050 -0.628 0.000 0.848 644 N CB 0.245 38.381 38.487 -0.585 0.000 1.021 644 N HN 0.258 nan 8.380 nan 0.000 0.422 645 D N 0.398 120.648 120.400 -0.251 0.000 2.191 645 D HA -0.254 4.386 4.640 0.000 0.000 0.190 645 D C 1.631 177.831 176.300 -0.167 0.000 1.007 645 D CA 1.410 55.310 54.000 -0.167 0.000 0.865 645 D CB -0.771 39.962 40.800 -0.111 0.000 0.929 645 D HN 0.428 nan 8.370 nan 0.000 0.447 646 L N -1.972 119.134 121.223 -0.194 0.000 2.640 646 L HA 0.285 4.625 4.340 0.000 0.000 0.230 646 L C 0.452 177.176 176.870 -0.244 0.000 1.123 646 L CA -0.164 54.568 54.840 -0.179 0.000 0.900 646 L CB 0.311 42.271 42.059 -0.164 0.000 1.146 646 L HN -0.114 nan 8.230 nan 0.000 0.484 647 R N -0.874 119.441 120.500 -0.309 0.000 2.568 647 R HA 0.214 4.554 4.340 0.000 0.000 0.232 647 R C -2.340 173.715 176.300 -0.408 0.000 1.412 647 R CA -0.952 54.880 56.100 -0.447 0.000 1.492 647 R CB 0.040 30.063 30.300 -0.461 0.000 1.441 647 R HN -0.102 nan 8.270 nan 0.000 0.768 648 P HA -0.125 nan 4.420 nan 0.000 0.220 648 P C 0.626 177.823 177.300 -0.172 0.000 1.152 648 P CA 0.795 63.772 63.100 -0.206 0.000 0.812 648 P CB 0.235 31.843 31.700 -0.153 0.000 0.792 649 Q N -0.915 118.726 119.800 -0.265 0.000 2.325 649 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 649 Q C 0.508 176.489 176.000 -0.032 0.000 0.988 649 Q CA 1.369 57.044 55.803 -0.214 0.000 0.887 649 Q CB -1.323 27.195 28.738 -0.367 0.000 0.915 649 Q HN 0.423 nan 8.270 nan 0.000 0.440 650 Y N 0.793 121.064 120.300 -0.048 0.000 2.883 650 Y HA 0.515 5.066 4.550 0.000 0.000 0.385 650 Y C -0.317 175.622 175.900 0.066 0.000 1.067 650 Y CA -0.904 57.205 58.100 0.015 0.000 1.682 650 Y CB 0.488 38.945 38.460 -0.004 0.000 1.606 650 Y HN 0.062 nan 8.280 nan 0.000 0.508 651 L N 1.565 122.905 121.223 0.196 0.000 3.992 651 L HA 0.139 4.479 4.340 0.000 0.000 0.266 651 L C -1.143 175.791 176.870 0.107 0.000 1.014 651 L CA -0.272 54.674 54.840 0.176 0.000 1.217 651 L CB 1.592 43.783 42.059 0.220 0.000 1.997 651 L HN 0.187 nan 8.230 nan 0.000 0.604 652 T N 2.863 117.474 114.554 0.096 0.000 2.812 652 T HA 0.701 5.052 4.350 0.000 0.000 0.282 652 T C -0.517 174.225 174.700 0.070 0.000 0.990 652 T CA -0.501 61.639 62.100 0.066 0.000 0.960 652 T CB 1.217 70.113 68.868 0.047 0.000 0.948 652 T HN 0.375 nan 8.240 nan 0.000 0.438 653 I N 3.724 124.331 120.570 0.063 0.000 2.328 653 I HA 0.325 4.496 4.170 0.000 0.000 0.287 653 I C -0.337 175.814 176.117 0.057 0.000 1.012 653 I CA -0.680 60.657 61.300 0.062 0.000 1.195 653 I CB 1.106 39.141 38.000 0.059 0.000 1.350 653 I HN 0.631 nan 8.210 nan 0.000 0.464 654 D N 8.081 128.516 120.400 0.058 0.000 2.412 654 D HA 0.372 5.013 4.640 0.000 0.000 0.224 654 D C -0.182 176.165 176.300 0.078 0.000 1.093 654 D CA -0.390 53.645 54.000 0.059 0.000 0.850 654 D CB 1.917 42.743 40.800 0.044 0.000 1.046 654 D HN 0.181 nan 8.370 nan 0.000 0.507 655 L N 1.421 122.708 121.223 0.108 0.000 2.468 655 L HA 0.365 4.705 4.340 0.000 0.000 0.254 655 L C 0.667 177.617 176.870 0.134 0.000 1.171 655 L CA -0.071 54.875 54.840 0.176 0.000 0.809 655 L CB 0.428 42.660 42.059 0.288 0.000 1.155 655 L HN 0.329 nan 8.230 nan 0.000 0.473 656 E N 0.480 120.746 120.200 0.110 0.000 2.307 656 E HA 0.418 4.768 4.350 0.000 0.000 0.280 656 E C -2.783 173.614 176.600 -0.338 0.000 0.900 656 E CA -1.696 54.674 56.400 -0.051 0.000 0.790 656 E CB 2.317 31.993 29.700 -0.040 0.000 1.261 656 E HN 0.252 nan 8.360 nan 0.000 0.405 657 P HA 0.408 nan 4.420 nan 0.000 0.284 657 P C -1.049 176.014 177.300 -0.395 0.000 1.258 657 P CA -0.701 61.939 63.100 -0.766 0.000 0.824 657 P CB 0.913 32.374 31.700 -0.398 0.000 1.038 658 I N 0.930 121.281 120.570 -0.366 0.000 2.545 658 I HA 0.237 4.408 4.170 0.000 0.000 0.292 658 I C 0.117 176.166 176.117 -0.115 0.000 1.040 658 I CA -0.855 60.335 61.300 -0.185 0.000 1.068 658 I CB 1.624 39.535 38.000 -0.148 0.000 1.251 658 I HN 0.338 nan 8.210 nan 0.000 0.424 659 S N 5.209 120.863 115.700 -0.076 0.000 2.568 659 S HA 0.219 4.689 4.470 0.000 0.000 0.282 659 S C -0.014 174.562 174.600 -0.040 0.000 1.338 659 S CA -0.498 57.673 58.200 -0.049 0.000 1.045 659 S CB 0.483 63.661 63.200 -0.038 0.000 0.873 659 S HN 0.601 nan 8.310 nan 0.000 0.516 660 Q N 1.214 120.994 119.800 -0.034 0.000 2.443 660 Q HA 0.432 4.773 4.340 0.000 0.000 0.232 660 Q C -0.690 175.297 176.000 -0.021 0.000 1.026 660 Q CA -0.535 55.245 55.803 -0.037 0.000 0.924 660 Q CB 0.408 29.110 28.738 -0.061 0.000 1.256 660 Q HN 0.620 nan 8.270 nan 0.000 0.519 661 L N 1.976 123.191 121.223 -0.013 0.000 2.342 661 L HA 0.411 4.751 4.340 0.000 0.000 0.271 661 L C -0.839 176.058 176.870 0.044 0.000 1.008 661 L CA -0.241 54.606 54.840 0.013 0.000 0.818 661 L CB 1.456 43.526 42.059 0.017 0.000 1.296 661 L HN 1.047 nan 8.230 nan 0.000 0.427 662 E N 2.956 123.196 120.200 0.067 0.000 0.768 662 E HA -0.290 4.060 4.350 0.000 0.000 0.365 662 E C -1.092 175.618 176.600 0.183 0.000 1.016 662 E CA 0.971 57.446 56.400 0.125 0.000 1.380 662 E CB -0.288 29.510 29.700 0.163 0.000 0.297 662 E HN 0.459 nan 8.360 nan 0.000 0.365 663 H N 3.315 122.422 119.070 0.061 0.000 2.716 663 H HA 0.340 4.896 4.556 0.000 0.000 0.260 663 H C -1.079 174.327 175.328 0.130 0.000 1.280 663 H CA -0.192 55.901 56.048 0.075 0.000 1.506 663 H CB 0.097 29.885 29.762 0.044 0.000 1.514 663 H HN 0.493 nan 8.280 nan 0.000 0.502 664 H N 3.499 122.555 119.070 -0.023 0.000 5.098 664 H HA 0.155 4.712 4.556 0.000 0.000 0.765 664 H C -1.160 173.969 175.328 -0.332 0.000 1.956 664 H CA -0.149 55.770 56.048 -0.215 0.000 1.594 664 H CB 0.021 29.626 29.762 -0.261 0.000 3.640 664 H HN 0.874 nan 8.280 nan 0.000 0.592 665 H N 0.000 119.006 119.070 -0.106 0.000 2.539 665 H HA 0.000 4.556 4.556 0.000 0.000 0.296 665 H CA 0.000 55.981 56.048 -0.111 0.000 1.023 665 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 665 H HN 0.000 nan 8.280 nan 0.000 0.496