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_E 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 0.615 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 0.764 175.125 174.700 -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 3.466 125.939 122.820 -0.577 0.000 1.933 342 A HA 0.041 4.361 4.320 0.000 0.000 0.218 342 A C 2.570 180.032 177.584 -0.204 0.000 1.175 342 A CA 2.634 54.332 52.037 -0.566 0.000 0.628 342 A CB -1.201 17.606 19.000 -0.321 0.000 0.814 342 A HN 1.382 nan 8.150 nan 0.000 0.444 343 T N -0.579 113.922 114.554 -0.089 0.000 2.746 343 T HA -0.144 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 1.771 63.881 62.100 0.017 0.000 1.142 343 T CB -0.471 68.410 68.868 0.021 0.000 0.866 343 T HN 0.465 nan 8.240 nan 0.000 0.444 344 D N -0.200 120.313 120.400 0.189 0.000 2.117 344 D HA -0.071 4.569 4.640 0.000 0.000 0.197 344 D C 1.895 178.470 176.300 0.459 0.000 0.987 344 D CA 1.082 55.272 54.000 0.316 0.000 0.829 344 D CB -0.292 40.719 40.800 0.351 0.000 0.961 344 D HN 0.484 nan 8.370 nan 0.000 0.460 345 Y N 1.387 121.728 120.300 0.069 0.000 2.224 345 Y HA -0.093 4.458 4.550 0.000 0.000 0.289 345 Y C 2.121 178.083 175.900 0.103 0.000 1.146 345 Y CA 0.320 58.456 58.100 0.060 0.000 1.182 345 Y CB -1.046 37.383 38.460 -0.052 0.000 0.983 345 Y HN -0.045 nan 8.280 nan 0.000 0.524 346 D N -0.388 120.147 120.400 0.225 0.000 2.123 346 D HA -0.164 4.477 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 2.244 56.323 54.000 0.131 0.000 0.833 346 D CB -0.677 40.160 40.800 0.062 0.000 0.954 346 D HN 0.469 nan 8.370 nan 0.000 0.455 347 T N -1.148 113.514 114.554 0.181 0.000 2.569 347 T HA -0.259 4.092 4.350 0.000 0.000 0.263 347 T C 1.948 176.762 174.700 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 1.429 121.430 119.950 0.086 0.000 2.105 348 F HA -0.230 4.297 4.527 0.000 0.000 0.294 348 F C 2.355 178.235 175.800 0.132 0.000 1.054 348 F CA 1.963 60.008 58.000 0.074 0.000 1.276 348 F CB -0.360 38.658 39.000 0.031 0.000 1.021 348 F HN 0.096 nan 8.300 nan 0.000 0.493 349 V N -2.776 117.350 119.914 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 0.387 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 -0.056 115.755 115.700 0.185 0.000 2.727 350 S HA -0.001 4.469 4.470 0.000 0.000 0.226 350 S C 1.310 175.975 174.600 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 -0.184 120.082 120.200 0.110 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 -0.014 0.000 2.261 352 R HA -0.074 4.266 4.340 0.000 0.000 0.236 352 R C 1.099 177.149 176.300 -0.418 0.000 1.141 352 R CA 1.330 57.312 56.100 -0.198 0.000 1.001 352 R CB -0.073 30.113 30.300 -0.191 0.000 0.866 352 R HN 0.223 nan 8.270 nan 0.000 0.468 353 F N -2.289 117.731 119.950 0.117 0.000 2.784 353 F HA 0.260 4.787 4.527 0.000 0.000 0.316 353 F C 1.618 177.485 175.800 0.113 0.000 1.026 353 F CA -0.030 58.067 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 1.237 110.188 108.800 0.250 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 0.927 175.902 174.900 0.125 0.000 0.614 354 G CA 1.362 46.557 45.100 0.157 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 1.493 176.168 174.600 0.124 0.000 1.119 355 S CA 0.444 58.715 58.200 0.118 0.000 0.830 355 S CB 0.102 63.366 63.200 0.107 0.000 0.946 355 S HN 0.742 nan 8.310 nan 0.000 0.470 356 I N 0.555 121.227 120.570 0.171 0.000 3.762 356 I HA 0.559 4.730 4.170 0.000 0.000 0.333 356 I C -0.814 175.393 176.117 0.151 0.000 1.566 356 I CA -0.316 61.074 61.300 0.151 0.000 1.129 356 I CB -0.070 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 1.323 121.979 120.570 0.143 0.000 2.533 357 I HA 0.232 4.402 4.170 0.000 0.000 0.290 357 I C 0.715 176.887 176.117 0.092 0.000 1.056 357 I CA -0.197 61.167 61.300 0.107 0.000 1.057 357 I CB 2.895 40.955 38.000 0.099 0.000 1.240 357 I HN 0.131 nan 8.210 nan 0.000 0.423 358 Q N 4.847 124.691 119.800 0.073 0.000 2.324 358 Q HA 0.355 4.695 4.340 0.000 0.000 0.207 358 Q C 0.119 176.168 176.000 0.083 0.000 0.928 358 Q CA 0.457 56.297 55.803 0.061 0.000 0.890 358 Q CB 0.856 29.611 28.738 0.028 0.000 1.001 358 Q HN 0.769 nan 8.270 nan 0.000 0.517 359 A N -0.235 122.660 122.820 0.125 0.000 2.587 359 A HA 0.645 4.966 4.320 0.000 0.000 0.293 359 A C -1.532 176.303 177.584 0.419 0.000 1.087 359 A CA -0.621 51.572 52.037 0.260 0.000 0.692 359 A CB 2.067 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 0.629 120.755 119.914 0.354 0.000 2.686 360 V HA 0.588 4.708 4.120 0.000 0.000 0.306 360 V C -0.991 174.875 176.094 -0.380 0.000 1.065 360 V CA -0.690 61.633 62.300 0.037 0.000 0.894 360 V CB 1.734 33.564 31.823 0.011 0.000 1.004 360 V HN 0.804 nan 8.190 nan 0.000 0.424 361 Q N 2.023 121.344 119.800 -0.798 0.000 2.401 361 Q HA 0.416 4.756 4.340 0.000 0.000 0.260 361 Q C -0.549 175.324 176.000 -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 -1.187 0.000 1.227 361 Q HN 0.838 nan 8.270 nan 0.000 0.488 362 T N 5.367 119.833 114.554 -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 0.486 120.376 119.950 -0.101 0.000 2.575 363 F HA 0.867 5.394 4.527 0.000 0.000 0.330 363 F C 0.106 175.928 175.800 0.035 0.000 1.056 363 F CA -1.229 56.739 58.000 -0.055 0.000 0.964 363 F CB 1.315 40.284 39.000 -0.051 0.000 1.258 363 F HN 0.244 nan 8.300 nan 0.000 0.484 364 T N 0.331 114.981 114.554 0.161 0.000 2.841 364 T HA 0.335 4.686 4.350 0.000 0.000 0.283 364 T C -1.545 173.344 174.700 0.313 0.000 1.000 364 T CA -0.520 61.656 62.100 0.126 0.000 0.977 364 T CB 1.078 69.941 68.868 -0.009 0.000 0.979 364 T HN 0.828 nan 8.240 nan 0.000 0.446 365 D N 2.328 122.989 120.400 0.435 0.000 2.249 365 D HA 0.324 4.965 4.640 0.000 0.000 0.246 365 D C 1.434 177.860 176.300 0.210 0.000 1.114 365 D CA -0.228 53.983 54.000 0.353 0.000 0.854 365 D CB 1.331 42.376 40.800 0.408 0.000 1.132 365 D HN 0.530 nan 8.370 nan 0.000 0.461 366 S N 1.446 117.223 115.700 0.129 0.000 2.507 366 S HA -0.114 4.356 4.470 0.000 0.000 0.235 366 S C 1.614 176.256 174.600 0.070 0.000 0.988 366 S CA 0.565 58.812 58.200 0.078 0.000 0.944 366 S CB -0.012 63.216 63.200 0.046 0.000 0.762 366 S HN 0.492 nan 8.310 nan 0.000 0.526 367 T N 1.552 116.158 114.554 0.088 0.000 3.054 367 T HA 0.168 4.518 4.350 0.000 0.000 0.259 367 T C 0.402 175.170 174.700 0.112 0.000 1.092 367 T CA 0.518 62.661 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 2.245 122.757 120.400 0.187 0.000 2.606 368 K HA 0.312 4.632 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 -1.676 54.771 56.287 0.267 0.000 1.017 368 K CB 1.683 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 0.540 63.638 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 -0.998 107.705 108.800 -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 0.240 45.173 45.100 -0.278 0.000 0.658 370 G HN 0.515 nan 8.290 nan 0.000 0.539 371 Y N 0.529 120.679 120.300 -0.250 0.000 2.331 371 Y HA 0.563 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 57.355 58.100 -0.495 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 5.568 128.144 122.820 -0.407 0.000 2.256 372 A HA 0.605 4.925 4.320 0.000 0.000 0.317 372 A C -1.207 176.055 177.584 -0.536 0.000 1.318 372 A CA -0.459 51.333 52.037 -0.408 0.000 0.894 372 A CB -0.183 18.721 19.000 -0.161 0.000 1.165 372 A HN 0.712 nan 8.150 nan 0.000 0.525 373 F N 3.039 122.717 119.950 -0.453 0.000 2.394 373 F HA 0.471 4.999 4.527 0.000 0.000 0.340 373 F C 0.440 175.812 175.800 -0.712 0.000 1.105 373 F CA -0.565 57.038 58.000 -0.663 0.000 1.124 373 F CB 1.476 39.836 39.000 -1.066 0.000 1.145 373 F HN 0.334 nan 8.300 nan 0.000 0.505 374 I N 3.137 123.585 120.570 -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 -0.865 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 4.905 127.717 122.820 -0.014 0.000 2.425 375 A HA 0.767 5.088 4.320 0.000 0.000 0.249 375 A C 0.305 177.914 177.584 0.042 0.000 1.084 375 A CA -0.173 51.901 52.037 0.062 0.000 0.781 375 A CB 0.507 19.558 19.000 0.084 0.000 1.019 375 A HN 0.984 nan 8.150 nan 0.000 0.490 376 A N 2.510 125.396 122.820 0.109 0.000 2.476 376 A HA 0.568 4.888 4.320 0.000 0.000 0.280 376 A C -0.365 177.287 177.584 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 3.565 124.050 120.400 0.142 0.000 2.234 377 K HA 0.450 4.771 4.320 0.000 0.000 0.282 377 K C -1.976 174.660 176.600 0.060 0.000 1.039 377 K CA -1.856 54.474 56.287 0.072 0.000 0.928 377 K CB 1.025 33.504 32.500 -0.036 0.000 1.039 377 K HN 0.270 nan 8.250 nan 0.000 0.470 378 P HA -0.159 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 0.791 63.931 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 -2.623 117.798 120.400 0.036 0.000 3.584 379 K HA -0.251 4.069 4.320 0.000 0.000 0.300 379 K C 0.630 177.241 176.600 0.019 0.000 1.285 379 K CA 1.592 57.896 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 -1.863 113.845 115.700 0.015 0.000 3.829 380 S HA 0.311 4.781 4.470 0.000 0.000 0.201 380 S C 0.918 175.507 174.600 -0.020 0.000 1.005 380 S CA -0.026 58.177 58.200 0.005 0.000 0.935 380 S CB 0.439 63.650 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 -1.901 119.224 121.223 -0.164 0.000 2.590 382 L HA 0.327 4.667 4.340 0.000 0.000 0.181 382 L C 0.018 176.726 176.870 -0.271 0.000 1.134 382 L CA 0.026 54.625 54.840 -0.402 0.000 0.850 382 L CB 0.057 41.658 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 0.102 0.000 2.320 383 Y HA 0.350 4.900 4.550 0.000 0.000 0.334 383 Y C 0.089 176.053 175.900 0.107 0.000 1.055 383 Y CA -0.672 57.510 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 3.187 124.564 121.223 0.257 0.000 2.360 384 L HA 0.081 4.421 4.340 0.000 0.000 0.276 384 L C 0.840 177.824 176.870 0.191 0.000 1.121 384 L CA -0.079 54.877 54.840 0.194 0.000 0.845 384 L CB 0.734 42.887 42.059 0.158 0.000 1.143 384 L HN 0.903 nan 8.230 nan 0.000 0.452 385 T N 1.440 116.090 114.554 0.160 0.000 3.044 385 T HA -0.223 4.127 4.350 0.000 0.000 0.450 385 T C 1.226 175.992 174.700 0.111 0.000 0.774 385 T CA 0.931 63.104 62.100 0.121 0.000 2.290 385 T CB -0.526 68.404 68.868 0.105 0.000 1.648 385 T HN 0.970 nan 8.240 nan 0.000 0.569 386 T N 1.497 116.124 114.554 0.122 0.000 3.051 386 T HA 0.001 4.351 4.350 0.000 0.000 0.269 386 T C 1.944 176.659 174.700 0.025 0.000 1.127 386 T CA 1.447 63.589 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 -0.311 119.630 119.914 0.045 0.000 3.510 387 V HA 0.204 4.325 4.120 0.000 0.000 0.270 387 V C 0.315 176.427 176.094 0.030 0.000 1.201 387 V CA 0.209 62.528 62.300 0.033 0.000 1.166 387 V CB -1.647 30.200 31.823 0.041 0.000 0.825 387 V HN 0.619 nan 8.190 nan 0.000 0.484 388 Q N 0.270 120.090 119.800 0.034 0.000 2.456 388 Q HA -0.200 4.140 4.340 0.000 0.000 0.325 388 Q C 0.596 176.623 176.000 0.044 0.000 1.453 388 Q CA 1.079 56.901 55.803 0.032 0.000 0.848 388 Q CB -2.154 26.592 28.738 0.013 0.000 1.123 388 Q HN 0.791 nan 8.270 nan 0.000 0.374 389 R N -1.578 118.961 120.500 0.066 0.000 1.301 389 R HA -0.196 4.144 4.340 0.000 0.000 0.078 389 R C 0.866 177.202 176.300 0.059 0.000 0.928 389 R CA 0.507 56.649 56.100 0.070 0.000 1.951 389 R CB -1.397 28.933 30.300 0.050 0.000 0.442 389 R HN 0.325 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 -0.363 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 58.802 56.400 0.032 0.000 1.187 390 E CB -0.324 29.401 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 1.893 178.235 176.300 0.072 0.000 1.116 391 D CA 0.634 54.654 54.000 0.034 0.000 0.994 391 D CB -0.648 40.274 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 1.589 177.804 176.117 0.163 0.000 1.328 392 I CA 1.144 62.605 61.300 0.269 0.000 1.375 392 I CB -0.034 38.061 38.000 0.159 0.000 1.045 392 I HN -0.093 nan 8.210 nan 0.000 0.522 393 K N 0.833 121.277 120.400 0.073 0.000 2.350 393 K HA 0.043 4.363 4.320 0.000 0.000 0.196 393 K C 1.587 178.186 176.600 -0.002 0.000 1.084 393 K CA 0.219 56.533 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 0.156 nan 8.250 nan 0.000 0.512 394 N N 0.476 119.110 118.700 -0.111 0.000 2.166 394 N HA -0.141 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 1.478 54.441 53.050 -0.144 0.000 0.856 394 N CB -0.177 38.171 38.487 -0.231 0.000 0.993 394 N HN 0.290 nan 8.380 nan 0.000 0.426 395 Y N -0.091 120.245 120.300 0.060 0.000 2.263 395 Y HA 0.018 4.568 4.550 0.000 0.000 0.292 395 Y C 2.131 177.979 175.900 -0.087 0.000 1.130 395 Y CA 0.048 58.127 58.100 -0.035 0.000 1.179 395 Y CB -0.248 37.984 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 4.069 4.340 0.000 0.000 0.215 396 L C 1.044 177.777 176.870 -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 41.048 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 -0.762 175.766 176.600 -0.120 0.000 1.156 397 K CA 0.096 56.363 56.287 -0.034 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 0.337 120.476 120.400 -0.435 0.000 2.479 398 D HA 0.231 4.871 4.640 0.000 0.000 0.246 398 D C -1.312 174.628 176.300 -0.600 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 1.740 122.032 120.300 -0.013 0.000 2.406 399 Y HA 0.398 4.948 4.550 0.000 0.000 0.340 399 Y C 0.441 176.290 175.900 -0.085 0.000 0.975 399 Y CA -0.723 57.335 58.100 -0.071 0.000 1.056 399 Y CB 1.817 40.252 38.460 -0.042 0.000 1.210 399 Y HN 0.198 nan 8.280 nan 0.000 0.448 400 N N 1.572 120.288 118.700 0.027 0.000 3.189 400 N HA 0.373 5.113 4.740 0.000 0.000 0.204 400 N C -1.274 174.220 175.510 -0.027 0.000 1.231 400 N CA -0.250 52.778 53.050 -0.037 0.000 1.130 400 N CB 0.686 39.071 38.487 -0.170 0.000 1.393 400 N HN 0.490 nan 8.380 nan 0.000 0.540 401 L N -1.190 119.991 121.223 -0.069 0.000 2.341 401 L HA 0.830 5.171 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 54.098 54.840 -0.051 0.000 0.837 401 L CB 1.880 43.913 42.059 -0.044 0.000 1.425 401 L HN 0.479 nan 8.230 nan 0.000 0.414 402 A N 1.741 124.536 122.820 -0.042 0.000 2.435 402 A HA 0.112 4.432 4.320 0.000 0.000 0.686 402 A C -2.561 174.990 177.584 -0.055 0.000 0.138 402 A CA -0.005 52.009 52.037 -0.037 0.000 0.025 402 A CB -1.945 17.044 19.000 -0.019 0.000 3.974 402 A HN 0.762 nan 8.150 nan 0.000 0.548 403 P HA 0.253 nan 4.420 nan 0.000 0.261 403 P C 0.542 177.777 177.300 -0.109 0.000 1.268 403 P CA 0.918 63.967 63.100 -0.085 0.000 0.833 403 P CB -0.365 31.289 31.700 -0.077 0.000 1.231 404 I N -1.855 118.661 120.570 -0.091 0.000 2.566 404 I HA 0.586 4.756 4.170 0.000 0.000 0.303 404 I C -0.489 175.577 176.117 -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 4.077 118.565 114.554 -0.109 0.000 2.829 405 T HA 0.634 4.984 4.350 0.000 0.000 0.280 405 T C -2.676 172.075 174.700 0.086 0.000 0.999 405 T CA -1.943 60.169 62.100 0.019 0.000 0.983 405 T CB 1.712 70.594 68.868 0.024 0.000 0.968 405 T HN 0.522 nan 8.240 nan 0.000 0.446 406 P HA 0.314 nan 4.420 nan 0.000 0.272 406 P C -0.821 176.504 177.300 0.042 0.000 1.223 406 P CA -0.353 62.775 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 1.939 117.614 115.700 -0.042 0.000 2.317 407 S HA 0.335 4.805 4.470 0.000 0.000 0.144 407 S C -0.509 174.128 174.600 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 62.168 63.200 -0.055 0.000 1.330 407 S HN 0.129 nan 8.310 nan 0.000 0.395 408 I N 5.125 125.714 120.570 0.033 0.000 2.691 408 I HA 0.124 4.294 4.170 0.000 0.000 0.288 408 I C 0.255 176.392 176.117 0.033 0.000 1.143 408 I CA 0.435 61.736 61.300 0.001 0.000 1.364 408 I CB -0.562 37.437 38.000 -0.002 0.000 1.435 408 I HN 0.494 nan 8.210 nan 0.000 0.551 409 I N 2.317 122.909 120.570 0.038 0.000 2.982 409 I HA 0.665 4.836 4.170 0.000 0.000 0.312 409 I C 0.300 176.455 176.117 0.064 0.000 1.041 409 I CA -0.607 60.729 61.300 0.060 0.000 1.053 409 I CB 1.326 39.363 38.000 0.061 0.000 1.248 409 I HN 0.203 nan 8.210 nan 0.000 0.471 410 S N 2.446 118.212 115.700 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 -0.807 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 -0.525 176.434 177.300 -0.568 0.000 1.195 411 P CA -0.305 62.586 63.100 -0.349 0.000 0.768 411 P CB 0.278 31.649 31.700 -0.549 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 -1.053 174.286 175.510 -0.284 0.000 1.167 412 N CA 0.080 52.990 53.050 -0.233 0.000 0.949 412 N CB -0.637 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 2.529 122.783 120.300 -0.077 0.000 2.319 413 Y HA 0.228 4.778 4.550 0.000 0.000 0.328 413 Y C 0.795 176.532 175.900 -0.273 0.000 1.133 413 Y CA -0.463 57.480 58.100 -0.262 0.000 1.265 413 Y CB 1.104 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 0.401 4.742 4.340 0.000 0.000 0.288 414 L C -1.154 175.537 176.870 -0.299 0.000 1.046 414 L CA -0.433 54.338 54.840 -0.116 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 -0.711 57.220 58.000 -0.114 0.000 0.989 415 F CB 1.684 40.504 39.000 -0.300 0.000 1.193 415 F HN 0.147 nan 8.300 nan 0.000 0.481 416 I N 2.799 123.408 120.570 0.064 0.000 2.428 416 I HA 0.177 4.347 4.170 0.000 0.000 0.279 416 I C -0.137 176.007 176.117 0.045 0.000 1.040 416 I CA -0.766 60.514 61.300 -0.034 0.000 1.171 416 I CB 0.883 38.757 38.000 -0.210 0.000 1.312 416 I HN 0.415 nan 8.210 nan 0.000 0.470 417 K N 5.187 125.594 120.400 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 0.191 32.727 32.500 0.060 0.000 1.038 417 K HN 0.479 nan 8.250 nan 0.000 0.430 418 T N 3.566 118.205 114.554 0.142 0.000 2.767 418 T HA 0.232 4.583 4.350 0.000 0.000 0.288 418 T C 0.096 174.862 174.700 0.110 0.000 0.963 418 T CA -0.682 61.500 62.100 0.138 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 0.256 4.996 4.740 0.000 0.000 0.256 419 N C -0.586 174.961 175.510 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 38.676 38.487 0.031 0.000 1.305 419 N HN 0.422 nan 8.380 nan 0.000 0.509 420 L N 1.343 122.612 121.223 0.076 0.000 2.461 420 L HA 0.167 4.507 4.340 0.000 0.000 0.272 420 L C 0.362 177.267 176.870 0.057 0.000 1.197 420 L CA 0.599 55.482 54.840 0.071 0.000 0.836 420 L CB 0.400 42.508 42.059 0.082 0.000 1.105 420 L HN 0.261 nan 8.230 nan 0.000 0.477 421 K N 4.539 124.970 120.400 0.051 0.000 3.098 421 K HA 0.263 4.583 4.320 0.000 0.000 0.170 421 K C -1.069 175.562 176.600 0.052 0.000 1.106 421 K CA -0.466 55.850 56.287 0.048 0.000 0.864 421 K CB 0.670 33.190 32.500 0.034 0.000 1.047 421 K HN 0.320 nan 8.250 nan 0.000 0.609 422 V N 1.773 121.727 119.914 0.068 0.000 2.843 422 V HA 0.123 4.243 4.120 0.000 0.000 0.305 422 V C 0.922 177.086 176.094 0.117 0.000 1.065 422 V CA 0.271 62.621 62.300 0.084 0.000 1.116 422 V CB 1.120 32.997 31.823 0.090 0.000 0.968 422 V HN 0.698 nan 8.190 nan 0.000 0.487 423 T N 3.420 118.041 114.554 0.112 0.000 2.886 423 T HA 0.742 5.093 4.350 0.000 0.000 0.292 423 T C -0.984 173.805 174.700 0.147 0.000 1.012 423 T CA -0.610 61.547 62.100 0.095 0.000 0.982 423 T CB 1.581 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 1.173 121.488 120.300 0.025 0.000 2.665 424 Y HA 0.884 5.434 4.550 0.000 0.000 0.336 424 Y C -0.567 175.351 175.900 0.030 0.000 1.085 424 Y CA -1.898 56.221 58.100 0.032 0.000 1.096 424 Y CB 0.861 39.352 38.460 0.051 0.000 1.301 424 Y HN 0.874 nan 8.280 nan 0.000 0.493 425 A N 2.120 125.032 122.820 0.153 0.000 2.260 425 A HA 0.420 4.740 4.320 0.000 0.000 0.308 425 A C 0.717 178.378 177.584 0.127 0.000 1.254 425 A CA -0.692 51.374 52.037 0.048 0.000 0.874 425 A CB -0.048 18.999 19.000 0.078 0.000 1.153 425 A HN 1.045 nan 8.150 nan 0.000 0.527 426 L N 2.000 123.214 121.223 -0.015 0.000 2.034 426 L HA -0.357 3.983 4.340 0.000 0.000 0.217 426 L C 2.438 179.383 176.870 0.124 0.000 1.077 426 L CA 2.609 57.490 54.840 0.069 0.000 0.769 426 L CB -0.370 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 -1.215 117.522 118.700 0.062 0.000 2.207 427 N HA -0.154 4.587 4.740 0.000 0.000 0.182 427 N C 1.561 177.102 175.510 0.051 0.000 1.020 427 N CA 0.526 53.596 53.050 0.034 0.000 0.858 427 N CB -0.226 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 0.347 120.800 120.400 0.087 0.000 2.360 428 K HA 0.004 4.324 4.320 0.000 0.000 0.201 428 K C 0.243 176.906 176.600 0.105 0.000 1.046 428 K CA 0.226 56.575 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 1.989 123.290 121.223 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 1.114 43.246 42.059 0.122 0.000 1.177 429 L HN 0.038 nan 8.230 nan 0.000 0.429 430 Q N 2.132 121.897 119.800 -0.060 0.000 2.394 430 Q HA 0.161 4.501 4.340 0.000 0.000 0.218 430 Q C 0.043 175.921 176.000 -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 29.257 28.738 -0.180 0.000 1.051 430 Q HN 0.609 nan 8.270 nan 0.000 0.538 431 E N 0.459 120.459 120.200 -0.332 0.000 2.254 431 E HA 0.301 4.652 4.350 0.000 0.000 0.258 431 E C -0.626 175.944 176.600 -0.050 0.000 1.033 431 E CA -0.337 55.846 56.400 -0.361 0.000 0.893 431 E CB 1.331 30.484 29.700 -0.911 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 0.903 175.587 174.600 0.141 0.000 1.336 432 S CA 0.047 58.309 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 0.382 120.627 120.200 0.075 0.000 2.118 433 E HA -0.242 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 0.030 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 0.283 120.135 119.800 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 1.909 57.761 55.803 0.081 0.000 0.844 434 Q CB -0.441 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 0.194 121.478 121.300 -0.026 0.000 2.436 435 W HA -0.054 4.606 4.660 0.000 0.000 0.284 435 W C 1.591 178.090 176.519 -0.033 0.000 1.225 435 W CA 1.049 58.381 57.345 -0.023 0.000 1.271 435 W CB -0.128 29.318 29.460 -0.023 0.000 1.114 435 W HN 0.301 nan 8.180 nan 0.000 0.559 436 L N 0.899 122.107 121.223 -0.025 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 -0.309 0.000 1.074 436 L CA 2.193 56.854 54.840 -0.299 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 0.077 120.183 120.200 -0.158 0.000 2.049 437 E HA -0.232 4.118 4.350 0.000 0.000 0.198 437 E C 1.886 178.397 176.600 -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 0.370 109.057 108.800 -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 1.360 176.074 174.900 -0.310 0.000 1.138 438 G CA 0.489 45.470 45.100 -0.198 0.000 0.782 438 G HN 0.083 nan 8.290 nan 0.000 0.535 439 Q N -0.455 119.097 119.800 -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 0.349 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 -1.462 119.010 120.570 -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 1.172 62.433 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 1.348 121.922 120.570 0.007 0.000 2.756 441 I HA -0.218 3.952 4.170 0.000 0.000 0.262 441 I C 1.516 177.692 176.117 0.097 0.000 1.225 441 I CA 1.511 62.869 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 0.192 nan 8.210 nan 0.000 0.454 442 D N 1.442 121.857 120.400 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 0.876 54.895 54.000 0.032 0.000 0.851 442 D CB 0.053 40.840 40.800 -0.022 0.000 0.943 442 D HN 0.398 nan 8.370 nan 0.000 0.488 443 K N 0.404 120.837 120.400 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 -0.460 32.119 32.500 0.132 0.000 0.761 443 K HN 0.182 nan 8.250 nan 0.000 0.448 444 I N 1.785 122.354 120.570 -0.001 0.000 2.290 444 I HA -0.340 3.830 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 1.609 62.819 61.300 -0.149 0.000 1.377 444 I CB -0.336 37.479 38.000 -0.307 0.000 1.060 444 I HN 0.236 nan 8.210 nan 0.000 0.428 445 D N 0.442 120.800 120.400 -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 0.794 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 -0.512 120.024 120.500 0.061 0.000 2.091 446 R HA -0.206 4.134 4.340 0.000 0.000 0.238 446 R C 2.097 178.363 176.300 -0.057 0.000 1.136 446 R CA 1.239 57.380 56.100 0.069 0.000 0.959 446 R CB -0.755 29.650 30.300 0.175 0.000 0.856 446 R HN 0.372 nan 8.270 nan 0.000 0.437 447 Y N 0.326 120.339 120.300 -0.478 0.000 2.060 447 Y HA -0.297 4.253 4.550 0.000 0.000 0.276 447 Y C 1.931 177.613 175.900 -0.363 0.000 1.127 447 Y CA 1.625 59.177 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 0.016 nan 8.280 nan 0.000 0.483 448 Y N 0.967 120.872 120.300 -0.658 0.000 1.997 448 Y HA -0.411 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 61.170 58.100 -0.505 0.000 1.106 448 Y CB -1.226 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 -2.456 112.107 114.554 0.017 0.000 3.098 449 T HA -0.087 4.263 4.350 0.000 0.000 0.266 449 T C 1.299 175.975 174.700 -0.039 0.000 1.145 449 T CA 1.516 63.619 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 0.323 120.469 120.200 -0.090 0.000 2.256 450 E HA 0.035 4.385 4.350 0.000 0.000 0.198 450 E C 1.218 177.766 176.600 -0.086 0.000 0.908 450 E CA 0.610 56.980 56.400 -0.051 0.000 0.915 450 E CB 0.387 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 -0.268 120.005 120.400 -0.212 0.000 2.463 451 D HA 0.015 4.655 4.640 0.000 0.000 0.237 451 D C 1.829 177.973 176.300 -0.261 0.000 1.013 451 D CA 0.403 54.282 54.000 -0.202 0.000 0.910 451 D CB 0.481 41.191 40.800 -0.151 0.000 1.080 451 D HN -0.051 nan 8.370 nan 0.000 0.498 452 V N 0.962 120.621 119.914 -0.426 0.000 2.795 452 V HA 0.033 4.153 4.120 0.000 0.000 0.243 452 V C 0.679 176.691 176.094 -0.137 0.000 1.069 452 V CA 0.576 62.689 62.300 -0.312 0.000 1.089 452 V CB -0.012 31.504 31.823 -0.512 0.000 0.756 452 V HN 0.067 nan 8.190 nan 0.000 0.471 453 E N 0.980 121.127 120.200 -0.088 0.000 1.972 453 E HA 0.380 4.730 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 0.110 56.480 56.400 -0.049 0.000 1.228 453 E CB 0.036 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 0.308 120.789 120.570 -0.148 0.000 3.102 454 I HA 0.249 4.419 4.170 0.000 0.000 0.310 454 I C -0.654 175.369 176.117 -0.157 0.000 1.246 454 I CA -1.033 60.171 61.300 -0.159 0.000 0.979 454 I CB 1.747 39.716 38.000 -0.052 0.000 1.267 454 I HN 0.065 nan 8.210 nan 0.000 0.451 455 F N 3.330 123.279 119.950 -0.002 0.000 2.443 455 F HA 0.235 4.763 4.527 0.000 0.000 0.353 455 F C 0.858 176.657 175.800 -0.002 0.000 1.101 455 F CA -0.249 57.744 58.000 -0.010 0.000 1.226 455 F CB 0.042 39.039 39.000 -0.004 0.000 1.140 455 F HN 0.391 nan 8.300 nan 0.000 0.557 456 N N 1.629 120.463 118.700 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 0.540 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 -0.749 173.896 174.600 0.074 0.000 1.165 457 S CA 0.165 58.403 58.200 0.063 0.000 0.822 457 S CB 1.751 64.957 63.200 0.011 0.000 1.150 457 S HN 0.569 nan 8.310 nan 0.000 0.479 458 S N 0.894 116.623 115.700 0.049 0.000 2.685 458 S HA 0.827 5.297 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 1.362 64.594 63.200 0.053 0.000 1.151 458 S HN 0.896 nan 8.310 nan 0.000 0.485 459 F N 0.588 120.437 119.950 -0.168 0.000 2.551 459 F HA 0.812 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 -0.538 57.366 58.000 -0.160 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 6.462 128.871 122.820 -0.684 0.000 2.375 460 A HA 0.324 4.645 4.320 0.000 0.000 0.295 460 A C 0.462 177.573 177.584 -0.787 0.000 1.066 460 A CA -0.739 50.996 52.037 -0.503 0.000 0.722 460 A CB 1.556 20.383 19.000 -0.288 0.000 1.206 460 A HN 0.984 nan 8.150 nan 0.000 0.435 461 K N 1.730 121.910 120.400 -0.366 0.000 2.044 461 K HA -0.185 4.135 4.320 0.000 0.000 0.210 461 K C 2.025 178.469 176.600 -0.259 0.000 1.049 461 K CA 2.360 58.524 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 0.379 115.953 115.700 -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 1.506 59.598 58.200 -0.180 0.000 0.993 462 S CB -0.174 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 0.697 120.864 120.400 -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 -0.680 0.000 1.052 463 K CA 1.205 57.209 56.287 -0.471 0.000 0.956 463 K CB -0.203 31.996 32.500 -0.503 0.000 0.735 463 K HN 0.738 nan 8.250 nan 0.000 0.451 464 M N -0.563 118.511 119.600 -0.877 0.000 2.287 464 M HA -0.022 4.458 4.480 0.000 0.000 0.266 464 M C 1.378 177.528 176.300 -0.251 0.000 1.079 464 M CA 1.357 56.193 55.300 -0.772 0.000 1.146 464 M CB -0.083 32.190 32.600 -0.545 0.000 1.374 464 M HN -0.021 nan 8.290 nan 0.000 0.435 465 L N 1.288 122.394 121.223 -0.195 0.000 2.353 465 L HA -0.122 4.218 4.340 0.000 0.000 0.220 465 L C 2.860 179.683 176.870 -0.079 0.000 1.133 465 L CA 1.688 56.474 54.840 -0.089 0.000 0.798 465 L CB -1.016 41.000 42.059 -0.072 0.000 0.922 465 L HN 0.649 nan 8.230 nan 0.000 0.445 466 T N -2.521 111.966 114.554 -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 1.118 63.152 62.100 -0.111 0.000 1.144 466 T CB -0.567 68.210 68.868 -0.152 0.000 0.866 466 T HN 0.284 nan 8.240 nan 0.000 0.434 467 Y N 1.044 121.226 120.300 -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 -0.084 0.000 1.155 467 Y CA 1.172 59.196 58.100 -0.127 0.000 1.164 467 Y CB -0.529 37.858 38.460 -0.121 0.000 0.978 467 Y HN 0.078 nan 8.280 nan 0.000 0.513 468 V N 0.209 120.166 119.914 0.071 0.000 2.261 468 V HA -0.317 3.803 4.120 0.000 0.000 0.246 468 V C 1.710 177.807 176.094 0.005 0.000 1.047 468 V CA 2.234 64.552 62.300 0.030 0.000 1.015 468 V CB -0.568 31.266 31.823 0.018 0.000 0.642 468 V HN 0.376 nan 8.190 nan 0.000 0.446 469 D N -0.146 120.247 120.400 -0.013 0.000 2.228 469 D HA -0.154 4.486 4.640 0.000 0.000 0.203 469 D C 1.327 177.609 176.300 -0.030 0.000 0.988 469 D CA 1.296 55.283 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 -0.776 119.597 120.400 -0.045 0.000 3.168 470 D HA 0.308 4.948 4.640 0.000 0.000 0.255 470 D C 0.210 176.493 176.300 -0.029 0.000 1.314 470 D CA -0.232 53.732 54.000 -0.060 0.000 0.900 470 D CB -0.249 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 0.606 123.419 122.820 -0.012 0.000 2.551 471 A HA 0.360 4.680 4.320 0.000 0.000 0.252 471 A C 0.147 177.747 177.584 0.025 0.000 1.199 471 A CA -0.343 51.687 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 -3.623 116.808 120.400 0.053 0.000 2.725 472 D HA 0.234 4.875 4.640 0.000 0.000 0.292 472 D C -0.103 176.265 176.300 0.114 0.000 1.288 472 D CA -0.428 53.642 54.000 0.116 0.000 0.784 472 D CB 0.476 41.354 40.800 0.129 0.000 1.308 472 D HN 0.063 nan 8.370 nan 0.000 0.429 473 H N -0.043 119.067 119.070 0.066 0.000 2.555 473 H HA 0.387 4.944 4.556 0.000 0.000 0.269 473 H C -0.536 174.826 175.328 0.057 0.000 0.988 473 H CA 1.398 57.476 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 -0.962 114.827 115.700 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 -0.334 57.945 58.200 0.131 0.000 0.794 474 S CB -0.662 62.623 63.200 0.142 0.000 1.009 474 S HN 0.387 nan 8.310 nan 0.000 0.491 475 V N 5.565 125.611 119.914 0.220 0.000 5.702 475 V HA -0.213 3.907 4.120 0.000 0.000 0.268 475 V C 1.488 177.624 176.094 0.069 0.000 0.689 475 V CA 1.523 63.900 62.300 0.129 0.000 0.965 475 V CB -2.521 29.342 31.823 0.067 0.000 1.107 475 V HN 0.842 nan 8.190 nan 0.000 0.434 476 I N 0.804 121.415 120.570 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 1.799 63.112 61.300 0.023 0.000 1.378 476 I CB 0.114 38.123 38.000 0.015 0.000 1.076 476 I HN 0.752 nan 8.210 nan 0.000 0.415 477 G N -0.566 108.245 108.800 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 -1.523 114.183 115.700 0.009 0.000 2.558 478 S HA 0.759 5.229 4.470 0.000 0.000 0.277 478 S C -0.941 173.665 174.600 0.010 0.000 1.143 478 S CA -0.348 57.862 58.200 0.017 0.000 0.865 478 S CB 1.382 64.592 63.200 0.017 0.000 1.102 478 S HN 1.100 nan 8.310 nan 0.000 0.454 479 S N 0.578 116.289 115.700 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 1.534 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 0.448 123.286 122.820 0.030 0.000 2.608 480 A HA 0.777 5.097 4.320 0.000 0.000 0.292 480 A C -1.355 176.254 177.584 0.042 0.000 1.066 480 A CA -0.702 51.363 52.037 0.047 0.000 0.676 480 A CB 1.410 20.449 19.000 0.064 0.000 1.277 480 A HN 0.583 nan 8.150 nan 0.000 0.413 481 T N 1.869 116.452 114.554 0.048 0.000 3.355 481 T HA 0.526 4.876 4.350 0.000 0.000 0.324 481 T C -0.470 174.255 174.700 0.042 0.000 0.932 481 T CA -0.039 62.082 62.100 0.034 0.000 1.032 481 T CB 0.152 69.030 68.868 0.018 0.000 1.027 481 T HN 1.128 nan 8.240 nan 0.000 0.456 482 I N 0.435 121.034 120.570 0.048 0.000 2.750 482 I HA 0.810 4.981 4.170 0.000 0.000 0.308 482 I C -0.882 175.250 176.117 0.025 0.000 1.016 482 I CA -0.973 60.356 61.300 0.049 0.000 1.098 482 I CB 2.120 40.166 38.000 0.076 0.000 1.279 482 I HN 0.400 nan 8.210 nan 0.000 0.454 483 Q N 3.844 123.659 119.800 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 31.957 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 -0.747 175.667 176.300 0.190 0.000 1.178 484 M CA -0.516 54.827 55.300 0.073 0.000 1.143 484 M CB 1.000 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 2.563 122.563 119.914 0.144 0.000 2.540 485 V HA 0.563 4.683 4.120 0.000 0.000 0.302 485 V C -0.586 175.582 176.094 0.122 0.000 1.035 485 V CA -0.827 61.489 62.300 0.026 0.000 0.873 485 V CB 1.839 33.498 31.823 -0.274 0.000 0.992 485 V HN 0.743 nan 8.190 nan 0.000 0.428 486 R N 2.148 122.676 120.500 0.046 0.000 2.393 486 R HA 0.500 4.840 4.340 0.000 0.000 0.315 486 R C -0.421 175.904 176.300 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 1.987 122.281 120.200 0.157 0.000 2.259 487 E HA 0.210 4.561 4.350 0.000 0.000 0.281 487 E C -0.838 175.825 176.600 0.106 0.000 1.037 487 E CA -0.337 56.152 56.400 0.147 0.000 0.854 487 E CB 1.431 31.274 29.700 0.237 0.000 1.051 487 E HN 0.185 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 0.116 176.258 176.094 0.080 0.000 1.016 488 V CA -0.820 61.526 62.300 0.077 0.000 0.832 488 V CB 1.034 32.946 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 0.186 176.200 176.000 0.024 0.000 0.969 489 Q CA -0.668 55.153 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 0.624 119.362 118.700 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 0.041 0.000 1.257 490 N CA 0.559 53.642 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 58.952 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 2.878 122.382 120.300 -1.325 0.000 2.165 492 Y HA -0.055 4.495 4.550 0.000 0.000 0.286 492 Y C 0.851 176.499 175.900 -0.419 0.000 1.155 492 Y CA 1.673 59.077 58.100 -1.161 0.000 1.164 492 Y CB -0.209 37.695 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 0.379 4.699 4.320 0.000 0.000 0.261 493 K C -0.473 175.563 176.600 -0.940 0.000 0.932 493 K CA -0.335 55.453 56.287 -0.832 0.000 0.829 493 K CB 1.316 33.473 32.500 -0.572 0.000 1.358 493 K HN 0.003 nan 8.250 nan 0.000 0.430 494 T N -0.289 113.419 114.554 -1.411 0.000 2.748 494 T HA 0.293 4.643 4.350 0.000 0.000 0.304 494 T C -2.029 172.370 174.700 -0.501 0.000 1.041 494 T CA -0.911 60.599 62.100 -0.983 0.000 1.033 494 T CB 0.110 68.391 68.868 -0.978 0.000 0.995 494 T HN 0.404 nan 8.240 nan 0.000 0.536 495 P HA 0.087 nan 4.420 nan 0.000 0.271 495 P C 1.344 178.655 177.300 0.018 0.000 1.244 495 P CA -0.396 62.625 63.100 -0.133 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 1.172 177.770 176.600 -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 0.472 nan 8.360 nan 0.000 0.456 497 A N 1.301 124.111 122.820 -0.017 0.000 2.379 497 A HA 0.482 4.802 4.320 0.000 0.000 0.236 497 A C 0.948 178.518 177.584 -0.024 0.000 1.272 497 A CA 0.623 52.636 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 0.499 nan 8.150 nan 0.000 0.504 498 G N -0.179 108.643 108.800 0.036 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 44.931 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 2.460 499 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 0.989 499 I CA -1.279 59.926 61.300 -0.158 0.000 1.173 499 I CB 1.876 39.748 38.000 -0.213 0.000 1.338 499 I HN 0.853 nan 8.210 nan 0.000 0.456 500 K N 3.828 124.133 120.400 -0.158 0.000 2.352 500 K HA 0.430 4.750 4.320 0.000 0.000 0.240 500 K C -0.979 175.519 176.600 -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 33.940 32.500 -0.034 0.000 1.261 500 K HN 0.585 nan 8.250 nan 0.000 0.451 501 Y N 0.241 120.545 120.300 0.007 0.000 2.481 501 Y HA 0.065 4.615 4.550 0.000 0.000 0.258 501 Y C -0.161 175.752 175.900 0.022 0.000 1.103 501 Y CA -0.109 58.001 58.100 0.017 0.000 1.287 501 Y CB 0.287 38.771 38.460 0.040 0.000 1.108 501 Y HN 0.718 nan 8.280 nan 0.000 0.529 502 N N 0.372 119.164 118.700 0.154 0.000 2.753 502 N HA -0.230 4.511 4.740 0.000 0.000 0.251 502 N C -1.264 174.369 175.510 0.205 0.000 1.097 502 N CA 1.106 54.231 53.050 0.125 0.000 0.786 502 N CB -1.731 36.806 38.487 0.082 0.000 1.137 502 N HN 0.429 nan 8.380 nan 0.000 0.566 503 N N -0.415 118.422 118.700 0.228 0.000 2.610 503 N HA 0.259 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 1.331 39.917 38.487 0.166 0.000 1.521 503 N HN -0.021 nan 8.380 nan 0.000 0.497 504 Q N 1.600 121.469 119.800 0.115 0.000 2.257 504 Q HA 0.549 4.890 4.340 0.000 0.000 0.255 504 Q C -0.383 175.637 176.000 0.032 0.000 0.920 504 Q CA -0.533 55.326 55.803 0.093 0.000 0.927 504 Q CB 1.053 29.848 28.738 0.094 0.000 1.229 504 Q HN 0.590 nan 8.270 nan 0.000 0.433 505 I N -1.177 119.421 120.570 0.046 0.000 3.217 505 I HA 0.620 4.790 4.170 0.000 0.000 0.308 505 I C -0.798 175.329 176.117 0.017 0.000 1.091 505 I CA -1.214 60.084 61.300 -0.002 0.000 1.013 505 I CB 1.836 39.807 38.000 -0.048 0.000 1.250 505 I HN 0.383 nan 8.210 nan 0.000 0.496 506 K N 0.778 121.168 120.400 -0.016 0.000 2.123 506 K HA 0.325 4.645 4.320 0.000 0.000 0.248 506 K C -1.175 175.357 176.600 -0.114 0.000 0.969 506 K CA -0.850 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 1.786 122.045 120.400 -0.234 0.000 2.520 507 D HA -0.029 4.611 4.640 0.000 0.000 0.243 507 D C 0.423 176.727 176.300 0.008 0.000 1.160 507 D CA 0.932 54.815 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 0.559 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 28.461 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 -0.140 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 1.446 59.688 58.200 0.071 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 2.480 122.156 119.600 0.127 0.000 2.194 510 M HA 0.210 4.690 4.480 0.000 0.000 0.347 510 M C -0.813 175.551 176.300 0.108 0.000 1.439 510 M CA 0.194 55.575 55.300 0.136 0.000 1.131 510 M CB 0.202 32.892 32.600 0.151 0.000 1.733 510 M HN 0.514 nan 8.290 nan 0.000 0.467 511 E N 3.484 123.765 120.200 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 1.239 30.990 29.700 0.086 0.000 1.220 511 E HN 0.620 nan 8.360 nan 0.000 0.431 512 S N 2.031 117.784 115.700 0.087 0.000 2.693 512 S HA 0.361 4.831 4.470 0.000 0.000 0.276 512 S C 0.415 175.114 174.600 0.166 0.000 1.192 512 S CA -0.838 57.439 58.200 0.128 0.000 0.994 512 S CB 0.631 63.874 63.200 0.073 0.000 1.012 512 S HN 0.692 nan 8.310 nan 0.000 0.550 513 N N 0.434 119.276 118.700 0.236 0.000 2.288 513 N HA 0.158 4.898 4.740 0.000 0.000 0.237 513 N C -0.041 175.478 175.510 0.015 0.000 1.311 513 N CA -0.142 53.020 53.050 0.186 0.000 0.909 513 N CB -0.768 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 -2.649 111.886 114.554 -0.031 0.000 2.913 514 T HA 0.648 4.998 4.350 0.000 0.000 0.287 514 T C -0.021 174.632 174.700 -0.079 0.000 1.008 514 T CA -0.735 61.249 62.100 -0.194 0.000 1.067 514 T CB 0.049 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 -1.705 118.285 119.950 0.067 0.000 2.643 515 F HA 0.758 5.286 4.527 0.000 0.000 0.314 515 F C -0.381 175.501 175.800 0.136 0.000 1.096 515 F CA -1.433 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 0.474 nan 8.300 nan 0.000 0.468 516 S N 1.437 117.377 115.700 0.401 0.000 2.537 516 S HA 0.468 4.938 4.470 0.000 0.000 0.275 516 S C -1.266 173.600 174.600 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 0.529 nan 8.310 nan 0.000 0.496 517 F N 4.593 124.693 119.950 0.251 0.000 2.403 517 F HA 0.435 4.962 4.527 0.000 0.000 0.355 517 F C -0.135 175.665 175.800 0.001 0.000 1.119 517 F CA -1.517 56.564 58.000 0.135 0.000 1.007 517 F CB 0.503 39.677 39.000 0.291 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 -0.618 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 0.090 52.747 53.050 -0.656 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 1.576 116.624 115.700 -1.086 0.000 2.552 519 S HA 0.139 4.609 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 -0.130 57.642 58.200 -0.713 0.000 1.063 519 S CB 0.984 63.912 63.200 -0.453 0.000 0.848 519 S HN 0.551 nan 8.310 nan 0.000 0.499 520 G N 3.249 111.919 108.800 -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 0.168 45.188 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 0.053 176.297 176.300 -0.092 0.000 1.080 521 R CA 0.146 56.200 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 0.188 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 34.527 32.500 -0.048 0.000 1.271 522 K HN 0.379 nan 8.250 nan 0.000 0.430 523 V N 1.016 120.902 119.914 -0.046 0.000 3.188 523 V HA 0.642 4.762 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 3.496 123.398 119.914 -0.020 0.000 2.876 524 V HA 0.781 4.901 4.120 0.000 0.000 0.312 524 V C -0.563 175.523 176.094 -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 33.870 31.823 -0.014 0.000 1.017 524 V HN 0.932 nan 8.190 nan 0.000 0.428 525 N N 1.641 120.334 118.700 -0.012 0.000 3.046 525 N HA 0.529 5.269 4.740 0.000 0.000 0.243 525 N C -3.095 172.410 175.510 -0.008 0.000 1.452 525 N CA -1.174 51.871 53.050 -0.009 0.000 0.882 525 N CB 2.414 40.896 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 1.245 64.342 63.100 -0.006 0.000 1.035 526 P CB -0.888 30.809 31.700 -0.006 0.000 1.909 527 D N -1.367 119.029 120.400 -0.006 0.000 2.689 527 D HA -0.240 4.400 4.640 0.000 0.000 0.237 527 D C 0.744 177.039 176.300 -0.008 0.000 1.148 527 D CA 1.703 55.699 54.000 -0.006 0.000 0.656 527 D CB -0.880 39.917 40.800 -0.005 0.000 1.050 527 D HN 0.467 nan 8.370 nan 0.000 0.426 528 T N -3.018 111.531 114.554 -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 1.369 63.463 62.100 -0.011 0.000 1.033 528 T CB 1.336 70.197 68.868 -0.012 0.000 1.104 528 T HN 0.962 nan 8.240 nan 0.000 0.473 529 G N 0.659 109.451 108.800 -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 0.089 174.978 174.900 -0.019 0.000 1.329 529 G CA -0.222 44.869 45.100 -0.015 0.000 1.017 529 G HN 0.261 nan 8.290 nan 0.000 0.472 530 L N 0.103 121.313 121.223 -0.022 0.000 2.083 530 L HA 0.030 4.370 4.340 0.000 0.000 0.209 530 L C 1.413 178.262 176.870 -0.034 0.000 1.083 530 L CA 2.119 56.943 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 0.361 120.542 120.200 -0.032 0.000 2.513 531 E HA -0.232 4.118 4.350 0.000 0.000 0.257 531 E C 0.335 176.905 176.600 -0.050 0.000 1.098 531 E CA 0.936 57.314 56.400 -0.038 0.000 0.752 531 E CB -0.949 28.729 29.700 -0.037 0.000 1.324 531 E HN 0.577 nan 8.360 nan 0.000 0.403 532 E N -1.075 119.096 120.200 -0.049 0.000 3.259 532 E HA -0.235 4.115 4.350 0.000 0.000 0.332 532 E C -0.140 176.413 176.600 -0.078 0.000 1.477 532 E CA 2.188 58.552 56.400 -0.060 0.000 1.742 532 E CB -1.109 28.554 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 53.153 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 2.055 121.850 119.914 -0.199 0.000 2.681 534 V HA -0.011 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 0.253 62.406 62.300 -0.245 0.000 1.224 534 V CB -0.412 31.267 31.823 -0.240 0.000 0.879 534 V HN 0.417 nan 8.190 nan 0.000 0.494 535 L N 6.675 127.709 121.223 -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 43.617 42.059 -0.139 0.000 1.284 535 L HN 0.730 nan 8.230 nan 0.000 0.418 536 Y N -1.437 118.873 120.300 0.017 0.000 2.576 536 Y HA 0.551 5.102 4.550 0.000 0.000 0.346 536 Y C -0.784 175.137 175.900 0.035 0.000 1.018 536 Y CA -1.623 56.490 58.100 0.022 0.000 1.050 536 Y CB 1.487 39.953 38.460 0.011 0.000 1.280 536 Y HN 0.356 nan 8.280 nan 0.000 0.474 537 D N 1.744 122.263 120.400 0.199 0.000 2.343 537 D HA 0.375 5.015 4.640 0.000 0.000 0.255 537 D C -0.891 175.372 176.300 -0.061 0.000 1.187 537 D CA 0.232 54.274 54.000 0.070 0.000 0.875 537 D CB 1.839 42.653 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 -0.443 175.309 176.094 -0.571 0.000 1.117 538 V CA -0.623 61.498 62.300 -0.298 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 2.779 123.010 120.500 -0.447 0.000 2.741 539 R HA 0.631 4.971 4.340 0.000 0.000 0.274 539 R C -2.107 174.041 176.300 -0.253 0.000 1.029 539 R CA -0.931 54.843 56.100 -0.545 0.000 0.880 539 R CB 1.451 31.534 30.300 -0.363 0.000 1.264 539 R HN 0.463 nan 8.270 nan 0.000 0.465 540 I N 1.725 122.149 120.570 -0.244 0.000 2.339 540 I HA 0.485 4.655 4.170 0.000 0.000 0.290 540 I C -0.686 175.306 176.117 -0.209 0.000 0.994 540 I CA -1.042 60.089 61.300 -0.282 0.000 1.191 540 I CB 1.918 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 4.483 124.279 119.914 -0.196 0.000 3.040 541 V HA 0.514 4.634 4.120 0.000 0.000 0.312 541 V C -0.082 175.924 176.094 -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 65.003 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 0.595 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 1.896 122.406 120.400 0.183 0.000 2.548 544 D HA 0.034 4.675 4.640 0.000 0.000 0.231 544 D C 0.921 177.324 176.300 0.172 0.000 1.142 544 D CA 0.290 54.364 54.000 0.123 0.000 0.866 544 D CB 0.466 41.316 40.800 0.084 0.000 1.190 544 D HN 0.682 nan 8.370 nan 0.000 0.469 545 R N 1.321 121.896 120.500 0.125 0.000 2.543 545 R HA 0.103 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 -0.675 55.555 56.100 0.216 0.000 1.076 545 R CB 0.605 30.991 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 -0.068 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 -0.278 53.774 54.000 0.088 0.000 1.028 546 D CB 0.418 41.267 40.800 0.083 0.000 1.093 546 D HN 0.612 nan 8.370 nan 0.000 0.545 547 S N -1.558 114.174 115.700 0.052 0.000 2.584 547 S HA -0.140 4.330 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 0.613 58.836 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 0.684 177.327 176.600 0.071 0.000 1.059 548 K CA 0.479 56.797 56.287 0.051 0.000 1.065 548 K CB 0.179 32.705 32.500 0.043 0.000 0.885 548 K HN 0.406 nan 8.250 nan 0.000 0.545 549 G N 1.870 110.729 108.800 0.099 0.000 2.141 549 G HA2 -0.143 3.817 3.960 0.000 0.000 0.195 549 G HA3 -0.143 3.817 3.960 0.000 0.000 0.195 549 G C -0.286 174.770 174.900 0.260 0.000 1.012 549 G CA -0.091 45.107 45.100 0.162 0.000 0.696 549 G HN 0.266 nan 8.290 nan 0.000 0.508 550 I N 0.679 121.376 120.570 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 -0.356 61.025 61.300 0.135 0.000 1.066 550 I CB 1.608 39.646 38.000 0.063 0.000 1.221 550 I HN 0.215 nan 8.210 nan 0.000 0.450 551 G N 5.312 114.179 108.800 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 -0.595 174.279 174.900 -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 4.813 4.320 0.000 0.000 0.250 552 K C -0.602 175.879 176.600 -0.199 0.000 1.004 552 K CA -0.668 55.502 56.287 -0.195 0.000 0.919 552 K CB 1.955 34.222 32.500 -0.388 0.000 1.045 552 K HN 0.134 nan 8.250 nan 0.000 0.471 553 V N 3.628 123.443 119.914 -0.165 0.000 2.313 553 V HA 0.338 4.458 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 0.417 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 3.135 123.512 120.570 -0.320 0.000 2.750 554 I HA 0.741 4.911 4.170 0.000 0.000 0.308 554 I C -0.742 175.266 176.117 -0.182 0.000 1.016 554 I CA -0.872 60.249 61.300 -0.298 0.000 1.098 554 I CB 2.303 39.997 38.000 -0.509 0.000 1.279 554 I HN 0.524 nan 8.210 nan 0.000 0.454 555 I N 2.964 123.548 120.570 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 0.485 0.000 1.066 555 I CA -0.041 61.357 61.300 0.163 0.000 1.053 555 I CB 1.774 39.869 38.000 0.158 0.000 1.241 555 I HN 1.032 nan 8.210 nan 0.000 0.421 556 G N 6.030 115.053 108.800 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 -0.841 175.906 177.300 -0.923 0.000 1.299 557 P CA -0.344 62.247 63.100 -0.849 0.000 0.766 557 P CB 0.614 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 -0.814 57.021 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 -0.313 51.905 52.037 0.302 0.000 0.865 559 A CB 0.385 19.618 19.000 0.388 0.000 1.227 559 A HN 0.629 nan 8.150 nan 0.000 0.498 560 S N -0.304 115.497 115.700 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 0.506 58.784 58.200 0.131 0.000 0.943 560 S CB -0.586 62.666 63.200 0.088 0.000 0.779 560 S HN 1.538 nan 8.310 nan 0.000 0.526 561 G N 0.983 109.875 108.800 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 -0.441 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 4.900 4.640 0.000 0.000 0.220 562 D C 0.340 176.782 176.300 0.236 0.000 1.039 562 D CA 0.577 54.801 54.000 0.373 0.000 0.866 562 D CB 1.161 42.378 40.800 0.695 0.000 0.913 562 D HN 0.081 nan 8.370 nan 0.000 0.523 563 V N 1.287 121.227 119.914 0.043 0.000 2.495 563 V HA 0.187 4.307 4.120 0.000 0.000 0.298 563 V C 0.108 176.082 176.094 -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 -0.789 0.000 0.988 563 V HN 0.044 nan 8.190 nan 0.000 0.432 564 T N 2.094 116.545 114.554 -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 0.072 176.667 176.600 -0.007 0.000 1.015 565 E CA -0.818 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 1.131 119.828 118.700 -0.006 0.000 3.184 566 N HA 0.040 4.780 4.740 0.000 0.000 0.353 566 N C 0.713 176.236 175.510 0.020 0.000 1.441 566 N CA -0.535 52.518 53.050 0.004 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 0.488 177.106 176.600 0.030 0.000 0.983 567 E CA 1.140 57.555 56.400 0.024 0.000 0.818 567 E CB 0.184 29.895 29.700 0.019 0.000 0.758 567 E HN 0.319 nan 8.360 nan 0.000 0.467 568 N N 0.560 119.274 118.700 0.023 0.000 2.240 568 N HA 0.022 4.762 4.740 0.000 0.000 0.187 568 N C 0.505 176.039 175.510 0.039 0.000 1.042 568 N CA 0.450 53.516 53.050 0.028 0.000 0.861 568 N CB -0.109 38.387 38.487 0.015 0.000 1.026 568 N HN 0.107 nan 8.380 nan 0.000 0.441 569 I N 2.664 123.241 120.570 0.011 0.000 2.680 569 I HA -0.063 4.107 4.170 0.000 0.000 0.286 569 I C 0.002 176.164 176.117 0.075 0.000 1.144 569 I CA 0.578 61.874 61.300 -0.007 0.000 1.370 569 I CB -0.018 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 7.338 127.263 119.800 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 2.283 31.110 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 62.833 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 2.818 123.053 120.300 -0.108 0.000 2.712 572 Y HA -0.083 4.467 4.550 0.000 0.000 0.333 572 Y C 1.739 177.651 175.900 0.019 0.000 1.225 572 Y CA 0.473 58.562 58.100 -0.020 0.000 1.499 572 Y CB -0.190 38.239 38.460 -0.051 0.000 1.288 572 Y HN 0.526 nan 8.280 nan 0.000 0.575 573 T N 1.784 116.110 114.554 -0.381 0.000 2.746 573 T HA 0.144 4.494 4.350 0.000 0.000 0.267 573 T C 0.823 175.263 174.700 -0.433 0.000 1.039 573 T CA 1.023 62.908 62.100 -0.357 0.000 1.142 573 T CB -0.561 68.172 68.868 -0.225 0.000 0.866 573 T HN 0.829 nan 8.240 nan 0.000 0.444 574 G N 0.485 108.824 108.800 -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 -0.320 0.000 0.890 574 G HN 0.217 nan 8.290 nan 0.000 0.485 575 N N 0.006 118.712 118.700 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 0.893 53.966 53.050 0.038 0.000 0.862 575 N CB 1.179 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 0.856 121.387 120.400 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 -1.695 118.262 119.950 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 39.050 39.000 -0.056 0.000 1.651 577 F HN -0.292 nan 8.300 nan 0.000 0.485 578 N N 1.591 120.271 118.700 -0.032 0.000 2.457 578 N HA 0.357 5.097 4.740 0.000 0.000 0.250 578 N C -1.326 174.072 175.510 -0.187 0.000 0.982 578 N CA -0.685 52.278 53.050 -0.146 0.000 0.941 578 N CB 1.515 39.992 38.487 -0.016 0.000 1.120 578 N HN 0.494 nan 8.380 nan 0.000 0.505 579 K N 1.172 121.380 120.400 -0.321 0.000 2.098 579 K HA 0.449 4.769 4.320 0.000 0.000 0.261 579 K C 0.061 176.662 176.600 0.002 0.000 0.987 579 K CA -0.876 55.333 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 -1.013 120.272 121.223 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 -1.104 53.762 54.840 0.043 0.000 0.802 580 L CB 0.033 42.106 42.059 0.025 0.000 1.267 580 L HN 0.674 nan 8.230 nan 0.000 0.457 581 A N 1.975 124.798 122.820 0.005 0.000 2.526 581 A HA 0.175 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 0.120 52.155 52.037 -0.002 0.000 0.775 581 A CB -1.266 17.731 19.000 -0.005 0.000 1.036 581 A HN 0.845 nan 8.150 nan 0.000 0.510 582 N N 2.597 121.292 118.700 -0.007 0.000 3.259 582 N HA -0.011 4.729 4.740 0.000 0.000 0.308 582 N C 0.646 176.154 175.510 -0.002 0.000 1.334 582 N CA 0.294 53.335 53.050 -0.015 0.000 1.202 582 N CB -0.306 38.166 38.487 -0.024 0.000 1.485 582 N HN 0.486 nan 8.380 nan 0.000 0.549 583 S N -1.120 114.583 115.700 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 0.584 58.791 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 0.343 120.760 120.400 0.029 0.000 2.398 584 D HA 0.275 4.915 4.640 0.000 0.000 0.210 584 D C 1.467 177.793 176.300 0.043 0.000 1.094 584 D CA 0.638 54.670 54.000 0.053 0.000 0.839 584 D CB 0.652 41.516 40.800 0.106 0.000 0.963 584 D HN 0.533 nan 8.370 nan 0.000 0.506 585 G N 1.945 110.753 108.800 0.015 0.000 2.225 585 G HA2 -0.337 3.624 3.960 0.000 0.000 0.254 585 G HA3 -0.337 3.624 3.960 0.000 0.000 0.254 585 G C 0.544 175.434 174.900 -0.017 0.000 0.988 585 G CA 0.012 45.115 45.100 0.005 0.000 0.625 585 G HN 0.303 nan 8.290 nan 0.000 0.527 586 R N 0.778 121.252 120.500 -0.042 0.000 2.774 586 R HA 0.532 4.872 4.340 0.000 0.000 0.269 586 R C -0.076 176.126 176.300 -0.162 0.000 1.068 586 R CA 0.592 56.631 56.100 -0.101 0.000 1.180 586 R CB 0.420 30.598 30.300 -0.204 0.000 1.077 586 R HN 0.421 nan 8.270 nan 0.000 0.513 587 D N -0.117 120.161 120.400 -0.204 0.000 2.127 587 D HA 0.136 4.776 4.640 0.000 0.000 0.167 587 D C -1.594 174.531 176.300 -0.291 0.000 1.210 587 D CA -0.602 53.206 54.000 -0.319 0.000 0.976 587 D CB 0.356 41.071 40.800 -0.141 0.000 1.975 587 D HN 0.460 nan 8.370 nan 0.000 0.527 588 K N 3.043 123.172 120.400 -0.451 0.000 2.606 588 K HA 0.290 4.611 4.320 0.000 0.000 0.259 588 K C -1.593 174.738 176.600 -0.449 0.000 1.001 588 K CA -0.596 55.490 56.287 -0.336 0.000 0.881 588 K CB 1.234 33.610 32.500 -0.208 0.000 1.288 588 K HN 0.276 nan 8.250 nan 0.000 0.452 589 Y N 1.023 121.232 120.300 -0.152 0.000 2.528 589 Y HA 0.490 5.041 4.550 0.000 0.000 0.335 589 Y C -0.392 175.299 175.900 -0.348 0.000 1.093 589 Y CA -0.655 57.396 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 -0.308 120.122 120.300 0.217 0.000 2.425 590 Y HA 0.497 5.047 4.550 0.000 0.000 0.344 590 Y C -0.509 175.376 175.900 -0.025 0.000 0.969 590 Y CA -1.389 56.748 58.100 0.062 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 5.065 125.029 119.914 0.084 0.000 2.655 591 V HA 0.035 4.155 4.120 0.000 0.000 0.300 591 V C 0.685 176.774 176.094 -0.008 0.000 1.044 591 V CA 0.461 62.722 62.300 -0.066 0.000 1.095 591 V CB 0.430 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 1.167 121.716 120.570 -0.035 0.000 4.026 592 I HA 0.777 4.947 4.170 0.000 0.000 0.324 592 I C 0.391 176.549 176.117 0.068 0.000 1.474 592 I CA 0.132 61.437 61.300 0.007 0.000 1.107 592 I CB 0.568 38.561 38.000 -0.013 0.000 1.345 592 I HN 0.708 nan 8.210 nan 0.000 0.531 593 G N 1.501 110.337 108.800 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 45.158 45.100 0.137 0.000 0.946 593 G HN 0.511 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 -1.684 174.902 176.600 -0.024 0.000 1.065 594 E CA -1.031 55.369 56.400 -0.001 0.000 0.831 594 E CB 1.508 31.202 29.700 -0.010 0.000 1.272 594 E HN 0.674 nan 8.360 nan 0.000 0.443 595 I N 0.214 120.700 120.570 -0.140 0.000 2.359 595 I HA 0.343 4.513 4.170 0.000 0.000 0.294 595 I C -0.092 175.866 176.117 -0.265 0.000 0.987 595 I CA -0.540 60.608 61.300 -0.253 0.000 1.225 595 I CB 1.075 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 3.722 122.331 118.700 -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 52.690 53.050 -0.070 0.000 0.937 596 N CB 0.466 38.944 38.487 -0.015 0.000 1.163 596 N HN 0.563 nan 8.380 nan 0.000 0.509 597 Y N 3.732 124.060 120.300 0.047 0.000 2.114 597 Y HA -0.066 4.484 4.550 0.000 0.000 0.284 597 Y C -0.727 175.199 175.900 0.044 0.000 1.143 597 Y CA 1.332 59.461 58.100 0.048 0.000 1.135 597 Y CB -1.192 37.289 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 1.358 178.706 177.300 0.082 0.000 1.162 598 P CA 2.369 65.538 63.100 0.115 0.000 0.879 598 P CB -0.174 31.578 31.700 0.087 0.000 0.786 599 A N -0.470 122.388 122.820 0.063 0.000 2.121 599 A HA -0.082 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 1.144 53.204 52.037 0.038 0.000 0.679 599 A CB -1.531 17.481 19.000 0.020 0.000 0.795 599 A HN 0.260 nan 8.150 nan 0.000 0.458 600 D N -1.442 118.998 120.400 0.066 0.000 2.956 600 D HA -0.091 4.549 4.640 0.000 0.000 0.240 600 D C -0.330 176.000 176.300 0.051 0.000 1.141 600 D CA 1.005 55.057 54.000 0.086 0.000 0.820 600 D CB -1.717 39.147 40.800 0.107 0.000 0.988 600 D HN 1.144 nan 8.370 nan 0.000 0.417 601 V N -0.230 119.697 119.914 0.022 0.000 2.808 601 V HA 0.803 4.924 4.120 0.000 0.000 0.308 601 V C 0.129 176.226 176.094 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 34.029 31.823 -0.007 0.000 1.014 601 V HN 0.249 nan 8.190 nan 0.000 0.425 602 I N 4.814 125.396 120.570 0.020 0.000 2.447 602 I HA 0.565 4.735 4.170 0.000 0.000 0.287 602 I C -1.392 174.770 176.117 0.076 0.000 1.023 602 I CA -0.595 60.742 61.300 0.061 0.000 1.083 602 I CB 1.956 40.020 38.000 0.107 0.000 1.245 602 I HN 0.835 nan 8.210 nan 0.000 0.434 603 Y N 7.158 127.446 120.300 -0.021 0.000 2.425 603 Y HA 0.687 5.237 4.550 0.000 0.000 0.344 603 Y C -1.285 174.651 175.900 0.059 0.000 0.969 603 Y CA -0.738 57.307 58.100 -0.091 0.000 1.052 603 Y CB 1.718 40.119 38.460 -0.099 0.000 1.215 603 Y HN 0.695 nan 8.280 nan 0.000 0.451 604 W N 5.421 126.284 121.300 -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 -1.101 55.884 57.345 -0.600 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 1.848 120.408 118.700 -0.233 0.000 2.655 605 N HA 0.234 4.974 4.740 0.000 0.000 0.277 605 N C -0.060 175.277 175.510 -0.289 0.000 1.177 605 N CA -0.477 52.354 53.050 -0.365 0.000 0.882 605 N CB 1.303 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 1.336 121.558 120.570 -0.580 0.000 2.614 606 I HA -0.154 4.016 4.170 0.000 0.000 0.258 606 I C 2.121 178.041 176.117 -0.328 0.000 1.189 606 I CA 0.887 61.898 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 0.975 123.551 122.820 -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 1.349 53.365 52.037 -0.035 0.000 0.680 607 A CB -0.446 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 -0.194 120.169 120.400 -0.062 0.000 2.155 608 K HA 0.021 4.341 4.320 0.000 0.000 0.203 608 K C 1.097 177.672 176.600 -0.041 0.000 1.052 608 K CA 1.048 57.320 56.287 -0.025 0.000 0.948 608 K CB -0.383 32.115 32.500 -0.003 0.000 0.728 608 K HN 0.799 nan 8.250 nan 0.000 0.448 609 I N -1.395 119.131 120.570 -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 60.562 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 -0.745 174.824 175.510 0.098 0.000 1.191 610 N CA -0.107 52.955 53.050 0.019 0.000 0.885 610 N CB 0.500 38.984 38.487 -0.004 0.000 1.162 610 N HN 0.435 nan 8.380 nan 0.000 0.512 611 L N 1.112 122.437 121.223 0.170 0.000 2.305 611 L HA 0.309 4.649 4.340 0.000 0.000 0.281 611 L C 0.536 177.696 176.870 0.483 0.000 1.085 611 L CA -0.221 54.808 54.840 0.315 0.000 0.813 611 L CB 0.756 43.056 42.059 0.401 0.000 1.157 611 L HN -0.093 nan 8.230 nan 0.000 0.436 612 T N -0.216 114.544 114.554 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 -0.500 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 1.655 117.401 115.700 0.076 0.000 2.440 613 S HA -0.201 4.269 4.470 0.000 0.000 0.240 613 S C 1.616 176.455 174.600 0.398 0.000 1.014 613 S CA 0.968 59.355 58.200 0.312 0.000 0.980 613 S CB -0.410 62.664 63.200 -0.210 0.000 0.775 613 S HN 0.684 nan 8.310 nan 0.000 0.499 614 E N 1.783 122.090 120.200 0.178 0.000 2.118 614 E HA -0.013 4.337 4.350 0.000 0.000 0.195 614 E C 1.678 178.324 176.600 0.076 0.000 0.992 614 E CA 0.972 57.435 56.400 0.105 0.000 0.804 614 E CB -0.226 29.501 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 0.006 32.464 32.500 -0.069 0.000 0.839 615 K HN 0.081 nan 8.250 nan 0.000 0.505 616 F N 0.522 120.636 119.950 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 1.550 40.607 39.000 0.095 0.000 1.181 616 F HN -0.012 nan 8.300 nan 0.000 0.438 617 E N 0.946 121.202 120.200 0.094 0.000 2.160 617 E HA -0.110 4.241 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 1.165 57.574 56.400 0.014 0.000 0.810 617 E CB -0.246 29.474 29.700 0.034 0.000 0.742 617 E HN 0.378 nan 8.360 nan 0.000 0.466 618 V N -2.241 117.507 119.914 -0.277 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 61.331 62.300 -0.368 0.000 1.053 618 V CB 1.583 33.097 31.823 -0.515 0.000 1.198 618 V HN 0.081 nan 8.190 nan 0.000 0.447 619 Q N -0.594 119.115 119.800 -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 0.777 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 1.669 116.253 114.554 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 69.188 68.868 0.046 0.000 0.967 620 T HN 0.247 nan 8.240 nan 0.000 0.476 621 I N 0.666 121.318 120.570 0.138 0.000 3.264 621 I HA 0.749 4.919 4.170 0.000 0.000 0.315 621 I C -1.043 175.156 176.117 0.136 0.000 1.154 621 I CA -1.218 60.185 61.300 0.171 0.000 0.962 621 I CB 2.321 40.490 38.000 0.281 0.000 1.265 621 I HN 0.393 nan 8.210 nan 0.000 0.463 622 E N 2.475 122.737 120.200 0.103 0.000 2.183 622 E HA 0.515 4.865 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 -0.791 55.560 56.400 -0.081 0.000 0.781 622 E CB 2.915 32.515 29.700 -0.168 0.000 1.140 622 E HN 0.496 nan 8.360 nan 0.000 0.402 623 L N 3.370 124.462 121.223 -0.218 0.000 2.318 623 L HA 0.330 4.670 4.340 0.000 0.000 0.277 623 L C -1.649 175.162 176.870 -0.097 0.000 1.008 623 L CA -0.676 54.128 54.840 -0.060 0.000 0.846 623 L CB 0.221 42.347 42.059 0.112 0.000 1.220 623 L HN 0.401 nan 8.230 nan 0.000 0.423 624 Y N 2.673 123.076 120.300 0.172 0.000 2.342 624 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 624 Y C 0.664 176.626 175.900 0.103 0.000 1.067 624 Y CA -0.331 57.845 58.100 0.127 0.000 1.128 624 Y CB 1.860 40.359 38.460 0.066 0.000 1.200 624 Y HN 0.644 nan 8.280 nan 0.000 0.464 625 S N 0.308 116.105 115.700 0.163 0.000 2.564 625 S HA 0.633 5.103 4.470 0.000 0.000 0.274 625 S C -1.756 172.813 174.600 -0.053 0.000 1.124 625 S CA -1.217 56.977 58.200 -0.009 0.000 0.869 625 S CB 1.926 64.974 63.200 -0.254 0.000 1.105 625 S HN 0.582 nan 8.310 nan 0.000 0.472 626 D N 0.349 120.723 120.400 -0.043 0.000 2.278 626 D HA 0.691 5.332 4.640 0.000 0.000 0.245 626 D C -2.961 173.300 176.300 -0.065 0.000 1.052 626 D CA -1.782 52.192 54.000 -0.043 0.000 0.834 626 D CB 1.064 41.856 40.800 -0.013 0.000 1.194 626 D HN 0.251 nan 8.370 nan 0.000 0.481 627 P HA 0.154 nan 4.420 nan 0.000 0.274 627 P C 0.382 177.665 177.300 -0.027 0.000 1.256 627 P CA -0.543 62.523 63.100 -0.057 0.000 0.795 627 P CB 0.588 32.262 31.700 -0.043 0.000 1.038 628 T N -2.866 111.680 114.554 -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 0.104 62.202 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 2.471 122.872 120.400 0.002 0.000 2.312 629 D HA 0.245 4.885 4.640 0.000 0.000 0.252 629 D C 0.323 176.607 176.300 -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 41.697 40.800 -0.050 0.000 1.153 629 D HN -0.048 nan 8.370 nan 0.000 0.457 630 D N 0.703 121.084 120.400 -0.031 0.000 2.340 630 D HA 0.034 4.674 4.640 0.000 0.000 0.220 630 D C -0.270 175.984 176.300 -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 2.138 121.964 119.914 -0.145 0.000 2.668 631 V HA 0.223 4.343 4.120 0.000 0.000 0.304 631 V C -0.577 175.194 176.094 -0.539 0.000 1.071 631 V CA -0.835 61.289 62.300 -0.293 0.000 0.894 631 V CB 2.794 34.414 31.823 -0.339 0.000 1.008 631 V HN -0.110 nan 8.190 nan 0.000 0.425 632 I N 4.772 125.143 120.570 -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 1.011 38.992 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 1.509 40.529 39.000 0.034 0.000 1.128 633 F HN 0.496 nan 8.300 nan 0.000 0.475 634 T N 1.633 116.306 114.554 0.199 0.000 2.865 634 T HA 0.722 5.072 4.350 0.000 0.000 0.302 634 T C 0.256 175.019 174.700 0.105 0.000 1.078 634 T CA 0.126 62.290 62.100 0.106 0.000 0.942 634 T CB 1.534 70.442 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 -1.369 174.883 176.300 -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 0.660 120.937 120.400 -0.204 0.000 2.422 636 D HA 0.315 4.956 4.640 0.000 0.000 0.227 636 D C 0.405 176.231 176.300 -0.790 0.000 1.190 636 D CA 1.524 55.264 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 2.201 110.645 108.800 -0.592 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 44.984 45.100 -0.463 0.000 0.632 637 G HN 0.494 nan 8.290 nan 0.000 0.529 638 S N -0.254 115.343 115.700 -0.173 0.000 2.586 638 S HA 0.759 5.229 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 -0.003 58.127 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 1.104 nan 8.310 nan 0.000 0.512 639 L N 3.394 124.547 121.223 -0.116 0.000 2.614 639 L HA 0.514 4.854 4.340 0.000 0.000 0.264 639 L C -1.540 175.273 176.870 -0.095 0.000 0.940 639 L CA -0.086 54.670 54.840 -0.139 0.000 0.903 639 L CB 1.247 43.122 42.059 -0.307 0.000 1.306 639 L HN 0.638 nan 8.230 nan 0.000 0.410 640 I N 5.512 126.048 120.570 -0.058 0.000 2.322 640 I HA 0.435 4.606 4.170 0.000 0.000 0.292 640 I C -0.289 175.869 176.117 0.067 0.000 1.060 640 I CA -0.456 60.828 61.300 -0.028 0.000 1.309 640 I CB 1.378 39.374 38.000 -0.007 0.000 1.415 640 I HN 0.391 nan 8.210 nan 0.000 0.492 641 V N 8.023 127.925 119.914 -0.020 0.000 2.914 641 V HA 0.507 4.627 4.120 0.000 0.000 0.314 641 V C -1.520 174.519 176.094 -0.092 0.000 1.084 641 V CA -0.688 61.603 62.300 -0.014 0.000 0.963 641 V CB 2.586 34.317 31.823 -0.153 0.000 1.025 641 V HN 0.528 nan 8.190 nan 0.000 0.432 642 F N 4.515 124.180 119.950 -0.475 0.000 2.513 642 F HA 0.602 5.129 4.527 0.000 0.000 0.358 642 F C 0.029 175.641 175.800 -0.313 0.000 1.118 642 F CA -0.222 57.344 58.000 -0.724 0.000 1.037 642 F CB 1.201 39.128 39.000 -1.788 0.000 1.276 642 F HN 0.446 nan 8.300 nan 0.000 0.446 643 E N 4.973 124.864 120.200 -0.515 0.000 3.167 643 E HA 0.060 4.410 4.350 0.000 0.000 0.212 643 E C 0.288 176.555 176.600 -0.555 0.000 1.143 643 E CA -0.081 56.054 56.400 -0.442 0.000 1.002 643 E CB 0.885 30.452 29.700 -0.223 0.000 1.315 643 E HN 0.824 nan 8.360 nan 0.000 0.422 644 N N 2.129 120.309 118.700 -0.866 0.000 2.058 644 N HA -0.216 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 2.257 54.929 53.050 -0.629 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 0.397 120.647 120.400 -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 1.409 55.309 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 -1.970 119.136 121.223 -0.194 0.000 2.640 646 L HA 0.285 4.625 4.340 0.000 0.000 0.230 646 L C 0.450 177.174 176.870 -0.244 0.000 1.123 646 L CA -0.164 54.569 54.840 -0.179 0.000 0.900 646 L CB 0.310 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 -0.873 119.441 120.500 -0.309 0.000 2.568 647 R HA 0.214 4.554 4.340 0.000 0.000 0.232 647 R C -2.341 173.714 176.300 -0.407 0.000 1.412 647 R CA -0.951 54.881 56.100 -0.447 0.000 1.492 647 R CB 0.041 30.064 30.300 -0.461 0.000 1.441 647 R HN -0.103 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 0.794 63.770 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 -0.913 118.728 119.800 -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 1.370 57.044 55.803 -0.214 0.000 0.887 649 Q CB -1.324 27.194 28.738 -0.367 0.000 0.915 649 Q HN 0.423 nan 8.270 nan 0.000 0.440 650 Y N 0.794 121.065 120.300 -0.048 0.000 2.883 650 Y HA 0.515 5.065 4.550 0.000 0.000 0.385 650 Y C -0.316 175.624 175.900 0.066 0.000 1.067 650 Y CA -0.904 57.205 58.100 0.015 0.000 1.682 650 Y CB 0.486 38.944 38.460 -0.004 0.000 1.606 650 Y HN 0.062 nan 8.280 nan 0.000 0.508 651 L N 1.562 122.903 121.223 0.196 0.000 3.992 651 L HA 0.140 4.480 4.340 0.000 0.000 0.266 651 L C -1.143 175.792 176.870 0.107 0.000 1.014 651 L CA -0.272 54.674 54.840 0.176 0.000 1.217 651 L CB 1.594 43.785 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 0.702 5.052 4.350 0.000 0.000 0.282 652 T C -0.518 174.224 174.700 0.070 0.000 0.990 652 T CA -0.501 61.639 62.100 0.066 0.000 0.960 652 T CB 1.219 70.115 68.868 0.047 0.000 0.948 652 T HN 0.375 nan 8.240 nan 0.000 0.438 653 I N 3.721 124.329 120.570 0.063 0.000 2.328 653 I HA 0.326 4.496 4.170 0.000 0.000 0.287 653 I C -0.339 175.812 176.117 0.057 0.000 1.012 653 I CA -0.681 60.657 61.300 0.062 0.000 1.195 653 I CB 1.109 39.144 38.000 0.059 0.000 1.350 653 I HN 0.631 nan 8.210 nan 0.000 0.464 654 D N 8.080 128.515 120.400 0.058 0.000 2.412 654 D HA 0.373 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 1.918 42.745 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 0.667 177.618 176.870 0.134 0.000 1.171 655 L CA -0.071 54.875 54.840 0.176 0.000 0.809 655 L CB 0.429 42.661 42.059 0.288 0.000 1.155 655 L HN 0.329 nan 8.230 nan 0.000 0.473 656 E N 0.483 120.749 120.200 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 2.316 31.991 29.700 -0.040 0.000 1.261 656 E HN 0.252 nan 8.360 nan 0.000 0.405 657 P HA 0.407 nan 4.420 nan 0.000 0.284 657 P C -1.049 176.015 177.300 -0.395 0.000 1.258 657 P CA -0.701 61.939 63.100 -0.767 0.000 0.824 657 P CB 0.913 32.373 31.700 -0.399 0.000 1.038 658 I N 0.929 121.279 120.570 -0.366 0.000 2.545 658 I HA 0.237 4.407 4.170 0.000 0.000 0.292 658 I C 0.117 176.165 176.117 -0.115 0.000 1.040 658 I CA -0.855 60.334 61.300 -0.185 0.000 1.068 658 I CB 1.622 39.533 38.000 -0.148 0.000 1.251 658 I HN 0.338 nan 8.210 nan 0.000 0.424 659 S N 5.211 120.865 115.700 -0.076 0.000 2.568 659 S HA 0.218 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 0.482 63.660 63.200 -0.038 0.000 0.873 659 S HN 0.601 nan 8.310 nan 0.000 0.516 660 Q N 1.217 120.997 119.800 -0.034 0.000 2.443 660 Q HA 0.432 4.772 4.340 0.000 0.000 0.232 660 Q C -0.690 175.298 176.000 -0.021 0.000 1.026 660 Q CA -0.535 55.246 55.803 -0.037 0.000 0.924 660 Q CB 0.408 29.109 28.738 -0.061 0.000 1.256 660 Q HN 0.620 nan 8.270 nan 0.000 0.519 661 L N 1.979 123.194 121.223 -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 54.607 54.840 0.013 0.000 0.818 661 L CB 1.455 43.524 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 -1.093 175.617 176.600 0.183 0.000 1.016 662 E CA 0.971 57.446 56.400 0.125 0.000 1.380 662 E CB -0.287 29.511 29.700 0.163 0.000 0.297 662 E HN 0.460 nan 8.360 nan 0.000 0.365 663 H N 3.314 122.420 119.070 0.061 0.000 2.716 663 H HA 0.340 4.896 4.556 0.000 0.000 0.260 663 H C -1.080 174.326 175.328 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 29.886 29.762 0.044 0.000 1.514 663 H HN 0.493 nan 8.280 nan 0.000 0.502 664 H N 3.500 122.556 119.070 -0.023 0.000 5.098 664 H HA 0.155 4.712 4.556 0.000 0.000 0.765 664 H C -1.160 173.968 175.328 -0.332 0.000 1.956 664 H CA -0.149 55.770 56.048 -0.215 0.000 1.594 664 H CB 0.020 29.625 29.762 -0.261 0.000 3.640 664 H HN 0.874 nan 8.280 nan 0.000 0.592 665 H N 0.000 119.007 119.070 -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