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 3h3y_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 0.689 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 -1.670 112.898 114.554 0.022 0.000 0.547 341 T HA 0.129 4.479 4.350 0.000 0.000 0.773 341 T C 0.764 175.126 174.700 -0.564 0.000 0.992 341 T CA 0.757 62.753 62.100 -0.174 0.000 4.073 341 T CB -1.360 67.521 68.868 0.022 0.000 2.301 341 T HN 2.745 nan 8.240 nan 0.000 0.397 342 A N 3.466 125.940 122.820 -0.577 0.000 1.933 342 A HA 0.041 4.361 4.320 0.000 0.000 0.218 342 A C 2.571 180.032 177.584 -0.204 0.000 1.175 342 A CA 2.634 54.331 52.037 -0.566 0.000 0.628 342 A CB -1.202 17.605 19.000 -0.321 0.000 0.814 342 A HN 1.382 nan 8.150 nan 0.000 0.444 343 T N -0.576 113.924 114.554 -0.089 0.000 2.746 343 T HA -0.145 4.205 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 1.773 63.883 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 -0.201 120.312 120.400 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 0.458 0.000 0.987 344 D CA 1.083 55.273 54.000 0.316 0.000 0.829 344 D CB -0.292 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 4.457 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 0.321 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 -0.390 120.144 120.400 0.225 0.000 2.123 346 D HA -0.163 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 2.242 56.321 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 -1.147 113.515 114.554 0.181 0.000 2.569 347 T HA -0.259 4.091 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 1.088 63.279 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 1.429 121.431 119.950 0.086 0.000 2.105 348 F HA -0.230 4.297 4.527 0.000 0.000 0.294 348 F C 2.355 178.234 175.800 0.132 0.000 1.054 348 F CA 1.960 60.005 58.000 0.074 0.000 1.276 348 F CB -0.358 38.660 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 0.353 0.000 3.125 349 V HA -0.061 4.059 4.120 0.000 0.000 0.249 349 V C 1.796 178.065 176.094 0.292 0.000 1.113 349 V CA 1.291 63.823 62.300 0.386 0.000 1.106 349 V CB 0.094 32.040 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 2.723 350 S HA -0.002 4.468 4.470 0.000 0.000 0.231 350 S C 1.311 175.977 174.600 0.109 0.000 0.967 350 S CA 0.743 59.027 58.200 0.140 0.000 0.958 350 S CB -0.243 63.022 63.200 0.108 0.000 0.778 350 S HN 0.698 nan 8.310 nan 0.000 0.537 351 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 1.536 178.142 176.600 0.010 0.000 1.263 351 E CA -0.538 55.878 56.400 0.027 0.000 1.427 351 E CB -0.058 29.604 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 1.097 177.146 176.300 -0.418 0.000 1.141 352 R CA 1.328 57.310 56.100 -0.197 0.000 1.001 352 R CB -0.071 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 -2.291 117.729 119.950 0.117 0.000 2.815 353 F HA 0.259 4.786 4.527 0.000 0.000 0.328 353 F C 1.619 177.486 175.800 0.113 0.000 0.982 353 F CA -0.031 58.066 58.000 0.161 0.000 1.154 353 F CB -0.347 38.848 39.000 0.326 0.000 0.980 353 F HN -0.081 nan 8.300 nan 0.000 0.603 354 G N 1.237 110.188 108.800 0.251 0.000 2.390 354 G HA2 -0.025 3.935 3.960 0.000 0.000 0.265 354 G HA3 -0.025 3.935 3.960 0.000 0.000 0.265 354 G C 0.928 175.903 174.900 0.125 0.000 0.614 354 G CA 1.363 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 0.081 115.875 115.700 0.156 0.000 3.552 355 S HA 0.096 4.566 4.470 0.000 0.000 0.251 355 S C 1.494 176.168 174.600 0.124 0.000 1.119 355 S CA 0.444 58.715 58.200 0.118 0.000 0.830 355 S CB 0.103 63.367 63.200 0.107 0.000 0.946 355 S HN 0.741 nan 8.310 nan 0.000 0.470 356 I N 0.550 121.222 120.570 0.171 0.000 3.762 356 I HA 0.560 4.730 4.170 0.000 0.000 0.333 356 I C -0.814 175.394 176.117 0.151 0.000 1.566 356 I CA -0.316 61.074 61.300 0.151 0.000 1.129 356 I CB -0.068 38.033 38.000 0.169 0.000 1.218 356 I HN 0.261 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 2.896 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 4.848 124.692 119.800 0.073 0.000 2.324 358 Q HA 0.355 4.695 4.340 0.000 0.000 0.207 358 Q C 0.118 176.168 176.000 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 -0.234 122.661 122.820 0.125 0.000 2.587 359 A HA 0.646 4.966 4.320 0.000 0.000 0.293 359 A C -1.531 176.304 177.584 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 0.628 120.754 119.914 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 61.632 62.300 0.038 0.000 0.894 360 V CB 1.735 33.565 31.823 0.011 0.000 1.004 360 V HN 0.804 nan 8.190 nan 0.000 0.424 361 Q N 2.021 121.342 119.800 -0.798 0.000 2.401 361 Q HA 0.416 4.756 4.340 0.000 0.000 0.260 361 Q C -0.551 175.322 176.000 -0.211 0.000 1.034 361 Q CA -0.137 55.248 55.803 -0.698 0.000 0.737 361 Q CB 1.958 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 5.369 119.835 114.554 -0.147 0.000 2.794 362 T HA 0.418 4.768 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 -0.598 68.154 68.868 -0.193 0.000 0.952 362 T HN 0.311 nan 8.240 nan 0.000 0.509 363 F N 0.484 120.373 119.950 -0.101 0.000 2.575 363 F HA 0.867 5.394 4.527 0.000 0.000 0.330 363 F C 0.105 175.927 175.800 0.035 0.000 1.056 363 F CA -1.229 56.739 58.000 -0.055 0.000 0.964 363 F CB 1.317 40.286 39.000 -0.051 0.000 1.258 363 F HN 0.244 nan 8.300 nan 0.000 0.484 364 T N 0.332 114.983 114.554 0.161 0.000 2.841 364 T HA 0.335 4.685 4.350 0.000 0.000 0.283 364 T C -1.544 173.344 174.700 0.313 0.000 1.000 364 T CA -0.520 61.656 62.100 0.127 0.000 0.977 364 T CB 1.078 69.940 68.868 -0.009 0.000 0.979 364 T HN 0.828 nan 8.240 nan 0.000 0.446 365 D N 2.331 122.992 120.400 0.435 0.000 2.249 365 D HA 0.324 4.964 4.640 0.000 0.000 0.246 365 D C 1.434 177.860 176.300 0.210 0.000 1.114 365 D CA -0.227 53.984 54.000 0.353 0.000 0.854 365 D CB 1.330 42.375 40.800 0.408 0.000 1.132 365 D HN 0.530 nan 8.370 nan 0.000 0.461 366 S N 1.445 117.223 115.700 0.129 0.000 2.507 366 S HA -0.114 4.356 4.470 0.000 0.000 0.235 366 S C 1.613 176.255 174.600 0.070 0.000 0.988 366 S CA 0.564 58.810 58.200 0.078 0.000 0.944 366 S CB -0.011 63.217 63.200 0.046 0.000 0.762 366 S HN 0.492 nan 8.310 nan 0.000 0.526 367 T N 1.551 116.158 114.554 0.088 0.000 3.054 367 T HA 0.169 4.519 4.350 0.000 0.000 0.259 367 T C 0.402 175.169 174.700 0.112 0.000 1.092 367 T CA 0.515 62.659 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 2.248 122.760 120.400 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 1.681 34.449 32.500 0.446 0.000 1.413 368 K HN 0.121 nan 8.250 nan 0.000 0.568 369 P HA -0.063 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 -0.995 107.708 108.800 -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 -0.266 174.390 174.900 -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 0.526 120.676 120.300 -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 40.012 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 -1.207 176.056 177.584 -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 3.037 122.716 119.950 -0.453 0.000 2.394 373 F HA 0.472 4.999 4.527 0.000 0.000 0.340 373 F C 0.439 175.812 175.800 -0.712 0.000 1.105 373 F CA -0.565 57.037 58.000 -0.662 0.000 1.124 373 F CB 1.478 39.839 39.000 -1.066 0.000 1.145 373 F HN 0.334 nan 8.300 nan 0.000 0.505 374 I N 3.137 123.586 120.570 -0.203 0.000 2.464 374 I HA 0.377 4.547 4.170 0.000 0.000 0.277 374 I C -0.022 176.046 176.117 -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 4.905 127.716 122.820 -0.014 0.000 2.425 375 A HA 0.768 5.088 4.320 0.000 0.000 0.249 375 A C 0.305 177.914 177.584 0.043 0.000 1.084 375 A CA -0.173 51.901 52.037 0.062 0.000 0.781 375 A CB 0.508 19.558 19.000 0.084 0.000 1.019 375 A HN 0.983 nan 8.150 nan 0.000 0.490 376 A N 2.511 125.397 122.820 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 0.677 19.578 19.000 -0.165 0.000 1.248 376 A HN 0.877 nan 8.150 nan 0.000 0.424 377 K N 3.566 124.051 120.400 0.142 0.000 2.234 377 K HA 0.451 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 -1.859 54.471 56.287 0.072 0.000 0.928 377 K CB 1.027 33.505 32.500 -0.036 0.000 1.039 377 K HN 0.270 nan 8.250 nan 0.000 0.470 378 P HA -0.160 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 0.793 63.932 63.100 0.065 0.000 0.763 378 P CB 0.083 31.821 31.700 0.063 0.000 0.805 379 K N -2.621 117.801 120.400 0.036 0.000 3.584 379 K HA -0.251 4.069 4.320 0.000 0.000 0.300 379 K C 0.628 177.240 176.600 0.019 0.000 1.285 379 K CA 1.591 57.895 56.287 0.029 0.000 1.008 379 K CB -1.627 30.902 32.500 0.048 0.000 1.271 379 K HN 0.183 nan 8.250 nan 0.000 0.447 380 S N -1.868 113.840 115.700 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 -0.026 58.177 58.200 0.005 0.000 0.935 380 S CB 0.438 63.649 63.200 0.018 0.000 1.181 380 S HN 0.525 nan 8.310 nan 0.000 0.622 381 G N 0.925 109.716 108.800 -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 -0.214 44.857 45.100 -0.049 0.000 1.072 381 G HN 0.253 nan 8.290 nan 0.000 0.577 382 L N -1.902 119.222 121.223 -0.164 0.000 2.590 382 L HA 0.328 4.668 4.340 0.000 0.000 0.181 382 L C 0.018 176.725 176.870 -0.271 0.000 1.134 382 L CA 0.026 54.625 54.840 -0.402 0.000 0.850 382 L CB 0.059 41.659 42.059 -0.764 0.000 1.172 382 L HN 0.252 nan 8.230 nan 0.000 0.498 383 Y N 0.904 121.265 120.300 0.102 0.000 2.320 383 Y HA 0.350 4.900 4.550 0.000 0.000 0.334 383 Y C 0.088 176.052 175.900 0.107 0.000 1.055 383 Y CA -0.671 57.511 58.100 0.137 0.000 1.143 383 Y CB 0.795 39.322 38.460 0.113 0.000 1.193 383 Y HN -0.035 nan 8.280 nan 0.000 0.477 384 L N 3.184 124.561 121.223 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 -0.081 54.876 54.840 0.194 0.000 0.845 384 L CB 0.735 42.889 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 0.932 63.105 62.100 0.121 0.000 2.290 385 T CB -0.526 68.405 68.868 0.105 0.000 1.648 385 T HN 0.970 nan 8.240 nan 0.000 0.569 386 T N 1.499 116.126 114.554 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 1.446 63.587 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 -0.308 119.633 119.914 0.045 0.000 3.510 387 V HA 0.204 4.324 4.120 0.000 0.000 0.270 387 V C 0.315 176.428 176.094 0.030 0.000 1.201 387 V CA 0.210 62.529 62.300 0.033 0.000 1.166 387 V CB -1.648 30.199 31.823 0.041 0.000 0.825 387 V HN 0.619 nan 8.190 nan 0.000 0.484 388 Q N 0.269 120.089 119.800 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 1.081 56.903 55.803 0.032 0.000 0.848 388 Q CB -2.155 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 -1.581 118.958 120.500 0.066 0.000 1.301 389 R HA -0.196 4.144 4.340 0.000 0.000 0.078 389 R C 0.866 177.201 176.300 0.059 0.000 0.928 389 R CA 0.506 56.648 56.100 0.070 0.000 1.951 389 R CB -1.396 28.934 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 -0.363 3.987 4.350 0.000 0.000 0.262 390 E C 0.410 177.022 176.600 0.019 0.000 1.187 390 E CA 2.382 58.801 56.400 0.032 0.000 1.187 390 E CB -0.323 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 -0.726 119.704 120.400 0.050 0.000 2.995 391 D HA 0.046 4.686 4.640 0.000 0.000 0.289 391 D C 1.892 178.235 176.300 0.072 0.000 1.116 391 D CA 0.633 54.654 54.000 0.034 0.000 0.994 391 D CB -0.646 40.276 40.800 0.203 0.000 1.209 391 D HN 0.352 nan 8.370 nan 0.000 0.458 392 I N -0.941 119.761 120.570 0.221 0.000 3.294 392 I HA -0.000 4.170 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 1.143 62.604 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 0.833 121.277 120.400 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 0.218 56.532 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 0.477 119.110 118.700 -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 1.476 54.440 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 0.291 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 2.131 177.979 175.900 -0.088 0.000 1.130 395 Y CA 0.048 58.127 58.100 -0.035 0.000 1.179 395 Y CB -0.247 37.985 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 1.951 56.778 54.840 -0.023 0.000 0.760 396 L CB -1.069 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 0.887 121.252 120.400 -0.059 0.000 3.245 397 K HA -0.003 4.317 4.320 0.000 0.000 0.285 397 K C -0.761 175.767 176.600 -0.120 0.000 1.156 397 K CA 0.096 56.363 56.287 -0.034 0.000 1.162 397 K CB -0.363 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 0.335 120.475 120.400 -0.435 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 -0.600 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 1.741 122.033 120.300 -0.013 0.000 2.406 399 Y HA 0.398 4.948 4.550 0.000 0.000 0.340 399 Y C 0.441 176.290 175.900 -0.085 0.000 0.975 399 Y CA -0.723 57.334 58.100 -0.070 0.000 1.056 399 Y CB 1.816 40.251 38.460 -0.042 0.000 1.210 399 Y HN 0.198 nan 8.280 nan 0.000 0.448 400 N N 1.573 120.290 118.700 0.027 0.000 3.189 400 N HA 0.373 5.113 4.740 0.000 0.000 0.204 400 N C -1.273 174.221 175.510 -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 -1.193 119.988 121.223 -0.069 0.000 2.341 401 L HA 0.830 5.170 4.340 0.000 0.000 0.254 401 L C -1.628 175.211 176.870 -0.051 0.000 1.040 401 L CA -0.712 54.098 54.840 -0.051 0.000 0.837 401 L CB 1.878 43.911 42.059 -0.044 0.000 1.425 401 L HN 0.480 nan 8.230 nan 0.000 0.414 402 A N 1.730 124.525 122.820 -0.042 0.000 2.435 402 A HA 0.111 4.431 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 -1.947 17.041 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 0.917 63.967 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 -1.853 118.662 120.570 -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 60.513 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 4.076 118.564 114.554 -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 1.713 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 0.314 nan 4.420 nan 0.000 0.272 406 P C -0.821 176.505 177.300 0.042 0.000 1.223 406 P CA -0.353 62.774 63.100 0.046 0.000 0.784 406 P CB 0.779 32.500 31.700 0.035 0.000 0.923 407 S N 1.935 117.610 115.700 -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 -1.000 62.167 63.200 -0.055 0.000 1.330 407 S HN 0.129 nan 8.310 nan 0.000 0.395 408 I N 5.123 125.713 120.570 0.033 0.000 2.691 408 I HA 0.124 4.294 4.170 0.000 0.000 0.288 408 I C 0.254 176.391 176.117 0.033 0.000 1.143 408 I CA 0.436 61.736 61.300 0.001 0.000 1.364 408 I CB -0.564 37.435 38.000 -0.002 0.000 1.435 408 I HN 0.494 nan 8.210 nan 0.000 0.551 409 I N 2.315 122.908 120.570 0.038 0.000 2.982 409 I HA 0.665 4.835 4.170 0.000 0.000 0.312 409 I C 0.300 176.456 176.117 0.065 0.000 1.041 409 I CA -0.607 60.729 61.300 0.060 0.000 1.053 409 I CB 1.327 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 2.456 118.221 115.700 0.110 0.000 2.586 410 S HA 0.532 5.002 4.470 0.000 0.000 0.274 410 S C -2.379 172.241 174.600 0.034 0.000 1.281 410 S CA -0.806 57.481 58.200 0.145 0.000 1.035 410 S CB 0.489 63.908 63.200 0.365 0.000 0.962 410 S HN 0.535 nan 8.310 nan 0.000 0.512 411 P HA 0.088 nan 4.420 nan 0.000 0.266 411 P C -0.524 176.436 177.300 -0.567 0.000 1.195 411 P CA -0.303 62.588 63.100 -0.348 0.000 0.768 411 P CB 0.278 31.648 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 -1.053 174.287 175.510 -0.284 0.000 1.167 412 N CA 0.080 52.990 53.050 -0.233 0.000 0.949 412 N CB -0.636 37.741 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 4.779 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 -0.464 57.479 58.100 -0.263 0.000 1.265 413 Y CB 1.106 39.306 38.460 -0.433 0.000 1.218 413 Y HN 0.202 nan 8.280 nan 0.000 0.508 414 L N 4.895 126.016 121.223 -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 -0.299 0.000 1.046 414 L CA -0.433 54.337 54.840 -0.116 0.000 0.805 414 L CB 0.531 42.565 42.059 -0.042 0.000 1.193 414 L HN 0.583 nan 8.230 nan 0.000 0.426 415 F N 4.115 124.055 119.950 -0.017 0.000 2.470 415 F HA 0.468 4.995 4.527 0.000 0.000 0.329 415 F C 0.434 176.136 175.800 -0.163 0.000 1.072 415 F CA -0.711 57.220 58.000 -0.115 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 2.801 123.410 120.570 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 0.884 38.758 38.000 -0.210 0.000 1.312 416 I HN 0.415 nan 8.210 nan 0.000 0.470 417 K N 5.189 125.596 120.400 0.011 0.000 2.245 417 K HA 0.154 4.474 4.320 0.000 0.000 0.281 417 K C -0.298 176.355 176.600 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 32.728 32.500 0.060 0.000 1.038 417 K HN 0.479 nan 8.250 nan 0.000 0.430 418 T N 3.566 118.206 114.554 0.142 0.000 2.767 418 T HA 0.233 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 -0.683 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 3.204 121.950 118.700 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 0.169 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 1.342 122.611 121.223 0.076 0.000 2.461 420 L HA 0.166 4.506 4.340 0.000 0.000 0.272 420 L C 0.362 177.267 176.870 0.057 0.000 1.197 420 L CA 0.600 55.482 54.840 0.071 0.000 0.836 420 L CB 0.400 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 4.541 124.971 120.400 0.051 0.000 3.098 421 K HA 0.263 4.583 4.320 0.000 0.000 0.170 421 K C -1.069 175.563 176.600 0.052 0.000 1.106 421 K CA -0.466 55.850 56.287 0.048 0.000 0.864 421 K CB 0.669 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 1.772 121.727 119.914 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 0.118 0.000 1.065 422 V CA 0.270 62.620 62.300 0.084 0.000 1.116 422 V CB 1.122 32.998 31.823 0.090 0.000 0.968 422 V HN 0.698 nan 8.190 nan 0.000 0.487 423 T N 3.414 118.035 114.554 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 1.581 70.452 68.868 0.005 0.000 1.018 423 T HN 0.709 nan 8.240 nan 0.000 0.451 424 Y N 1.171 121.486 120.300 0.025 0.000 2.665 424 Y HA 0.883 5.433 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 -1.897 56.222 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 0.874 nan 8.280 nan 0.000 0.493 425 A N 2.123 125.035 122.820 0.153 0.000 2.276 425 A HA 0.419 4.739 4.320 0.000 0.000 0.300 425 A C 0.718 178.378 177.584 0.128 0.000 1.235 425 A CA -0.691 51.375 52.037 0.048 0.000 0.867 425 A CB -0.051 18.996 19.000 0.078 0.000 1.137 425 A HN 1.045 nan 8.150 nan 0.000 0.527 426 L N 2.001 123.216 121.223 -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 57.490 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 -1.213 117.524 118.700 0.062 0.000 2.207 427 N HA -0.154 4.586 4.740 0.000 0.000 0.182 427 N C 1.561 177.102 175.510 0.051 0.000 1.020 427 N CA 0.527 53.598 53.050 0.034 0.000 0.858 427 N CB -0.226 38.244 38.487 -0.028 0.000 0.991 427 N HN 0.078 nan 8.380 nan 0.000 0.427 428 K N 0.347 120.799 120.400 0.087 0.000 2.360 428 K HA 0.004 4.324 4.320 0.000 0.000 0.201 428 K C 0.242 176.906 176.600 0.105 0.000 1.046 428 K CA 0.225 56.574 56.287 0.103 0.000 0.945 428 K CB -0.196 32.412 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 0.031 4.371 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 -0.161 54.735 54.840 0.093 0.000 0.807 429 L CB 1.111 43.243 42.059 0.121 0.000 1.177 429 L HN 0.038 nan 8.230 nan 0.000 0.429 430 Q N 2.133 121.897 119.800 -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 0.460 56.186 55.803 -0.128 0.000 0.919 430 Q CB 0.627 29.258 28.738 -0.180 0.000 1.051 430 Q HN 0.609 nan 8.270 nan 0.000 0.538 431 E N 0.457 120.458 120.200 -0.332 0.000 2.254 431 E HA 0.302 4.652 4.350 0.000 0.000 0.258 431 E C -0.625 175.945 176.600 -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 30.485 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 0.142 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 0.380 120.626 120.200 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 1.505 57.924 56.400 0.031 0.000 0.804 433 E CB -0.123 29.620 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 1.910 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 0.193 121.478 121.300 -0.026 0.000 2.436 435 W HA -0.054 4.606 4.660 0.000 0.000 0.284 435 W C 1.590 178.090 176.519 -0.033 0.000 1.225 435 W CA 1.047 58.379 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 2.194 56.855 54.840 -0.298 0.000 0.745 436 L CB -0.671 41.320 42.059 -0.114 0.000 0.898 436 L HN -0.006 nan 8.230 nan 0.000 0.433 437 E N 0.076 120.182 120.200 -0.158 0.000 2.049 437 E HA -0.232 4.118 4.350 0.000 0.000 0.198 437 E C 1.886 178.397 176.600 -0.148 0.000 1.007 437 E CA 1.184 57.521 56.400 -0.105 0.000 0.809 437 E CB -0.586 29.092 29.700 -0.037 0.000 0.749 437 E HN 0.698 nan 8.360 nan 0.000 0.450 438 G N 0.371 109.059 108.800 -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 1.361 176.075 174.900 -0.310 0.000 1.138 438 G CA 0.488 45.469 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 0.348 55.882 55.803 -0.449 0.000 0.953 439 Q CB 0.024 28.261 28.738 -0.835 0.000 1.108 439 Q HN 0.572 nan 8.270 nan 0.000 0.575 440 I N -1.468 119.003 120.570 -0.164 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 62.430 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 1.352 121.926 120.570 0.007 0.000 2.756 441 I HA -0.219 3.951 4.170 0.000 0.000 0.262 441 I C 1.519 177.694 176.117 0.097 0.000 1.225 441 I CA 1.515 62.873 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 1.441 121.856 120.400 0.024 0.000 2.219 442 D HA -0.126 4.514 4.640 0.000 0.000 0.205 442 D C 2.020 178.355 176.300 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 0.403 120.836 120.400 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 3.830 4.170 0.000 0.000 0.253 444 I C 2.036 178.006 176.117 -0.245 0.000 1.112 444 I CA 1.609 62.820 61.300 -0.149 0.000 1.377 444 I CB -0.337 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 0.443 120.801 120.400 -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 0.796 54.854 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 -0.513 120.023 120.500 0.060 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 0.068 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 0.325 120.338 120.300 -0.478 0.000 2.060 447 Y HA -0.297 4.253 4.550 0.000 0.000 0.276 447 Y C 1.930 177.612 175.900 -0.363 0.000 1.127 447 Y CA 1.623 59.175 58.100 -0.913 0.000 1.104 447 Y CB -1.304 36.337 38.460 -1.366 0.000 0.983 447 Y HN 0.016 nan 8.280 nan 0.000 0.483 448 Y N 0.967 120.873 120.300 -0.657 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 61.171 58.100 -0.505 0.000 1.106 448 Y CB -1.227 37.130 38.460 -0.172 0.000 0.940 448 Y HN 0.403 nan 8.280 nan 0.000 0.494 449 T N -2.458 112.106 114.554 0.016 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 0.327 120.473 120.200 -0.090 0.000 2.256 450 E HA 0.035 4.385 4.350 0.000 0.000 0.198 450 E C 1.219 177.767 176.600 -0.086 0.000 0.908 450 E CA 0.611 56.981 56.400 -0.051 0.000 0.915 450 E CB 0.386 30.092 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 1.829 177.972 176.300 -0.261 0.000 1.013 451 D CA 0.403 54.282 54.000 -0.202 0.000 0.910 451 D CB 0.482 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 0.678 176.690 176.094 -0.137 0.000 1.069 452 V CA 0.575 62.687 62.300 -0.312 0.000 1.089 452 V CB -0.011 31.505 31.823 -0.512 0.000 0.756 452 V HN 0.067 nan 8.190 nan 0.000 0.471 453 E N 0.981 121.128 120.200 -0.088 0.000 1.972 453 E HA 0.379 4.729 4.350 0.000 0.000 0.292 453 E C -0.795 175.733 176.600 -0.121 0.000 1.193 453 E CA 0.110 56.480 56.400 -0.049 0.000 1.228 453 E CB 0.035 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 0.303 120.784 120.570 -0.148 0.000 3.102 454 I HA 0.249 4.419 4.170 0.000 0.000 0.310 454 I C -0.655 175.368 176.117 -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 3.327 123.276 119.950 -0.002 0.000 2.443 455 F HA 0.236 4.763 4.527 0.000 0.000 0.353 455 F C 0.855 176.654 175.800 -0.002 0.000 1.101 455 F CA -0.252 57.742 58.000 -0.010 0.000 1.226 455 F CB 0.044 39.042 39.000 -0.004 0.000 1.140 455 F HN 0.390 nan 8.300 nan 0.000 0.557 456 N N 1.631 120.465 118.700 0.222 0.000 2.650 456 N HA -0.246 4.494 4.740 0.000 0.000 0.272 456 N C -0.535 175.039 175.510 0.107 0.000 1.058 456 N CA 0.836 53.961 53.050 0.125 0.000 0.765 456 N CB -0.673 37.872 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 -0.749 173.896 174.600 0.075 0.000 1.165 457 S CA 0.165 58.403 58.200 0.063 0.000 0.822 457 S CB 1.752 64.958 63.200 0.011 0.000 1.150 457 S HN 0.569 nan 8.310 nan 0.000 0.479 458 S N 0.895 116.625 115.700 0.049 0.000 2.651 458 S HA 0.827 5.297 4.470 0.000 0.000 0.279 458 S C -1.424 173.183 174.600 0.011 0.000 1.148 458 S CA -0.761 57.465 58.200 0.043 0.000 0.837 458 S CB 1.363 64.595 63.200 0.054 0.000 1.138 458 S HN 0.896 nan 8.310 nan 0.000 0.478 459 F N 0.589 120.438 119.950 -0.167 0.000 2.551 459 F HA 0.812 5.339 4.527 0.000 0.000 0.316 459 F C -0.782 174.952 175.800 -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 6.462 128.872 122.820 -0.684 0.000 2.375 460 A HA 0.324 4.644 4.320 0.000 0.000 0.295 460 A C 0.463 177.574 177.584 -0.787 0.000 1.066 460 A CA -0.739 50.997 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 2.025 178.469 176.600 -0.259 0.000 1.049 461 K CA 2.361 58.525 56.287 -0.205 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 1.506 59.599 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 -0.679 0.000 1.052 463 K CA 1.205 57.210 56.287 -0.471 0.000 0.956 463 K CB -0.203 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 -0.565 118.509 119.600 -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 1.355 56.192 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 1.290 122.396 121.223 -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 1.687 56.473 54.840 -0.089 0.000 0.798 465 L CB -1.015 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 -2.518 111.968 114.554 -0.112 0.000 2.737 466 T HA -0.246 4.104 4.350 0.000 0.000 0.265 466 T C 1.794 176.440 174.700 -0.091 0.000 1.038 466 T CA 1.120 63.153 62.100 -0.111 0.000 1.144 466 T CB -0.568 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 1.043 121.225 120.300 -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 -0.084 0.000 1.155 467 Y CA 1.171 59.195 58.100 -0.127 0.000 1.164 467 Y CB -0.528 37.859 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 2.232 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 55.285 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 -0.778 119.595 120.400 -0.045 0.000 3.168 470 D HA 0.309 4.949 4.640 0.000 0.000 0.255 470 D C 0.209 176.492 176.300 -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 40.476 40.800 -0.128 0.000 1.072 470 D HN 0.018 nan 8.370 nan 0.000 0.487 471 A N 0.611 123.425 122.820 -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 0.026 0.000 1.199 471 A CA -0.342 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 -3.623 116.808 120.400 0.053 0.000 2.725 472 D HA 0.235 4.875 4.640 0.000 0.000 0.292 472 D C -0.104 176.265 176.300 0.114 0.000 1.288 472 D CA -0.427 53.642 54.000 0.116 0.000 0.784 472 D CB 0.477 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 -0.045 119.065 119.070 0.066 0.000 2.555 473 H HA 0.388 4.944 4.556 0.000 0.000 0.269 473 H C -0.537 174.825 175.328 0.057 0.000 0.988 473 H CA 1.397 57.474 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 -0.961 114.828 115.700 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 5.567 125.613 119.914 0.220 0.000 5.702 475 V HA -0.213 3.907 4.120 0.000 0.000 0.268 475 V C 1.488 177.623 176.094 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 0.804 121.416 120.570 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 -0.566 108.245 108.800 0.019 0.000 2.815 477 G HA2 0.594 4.554 3.960 0.000 0.000 0.305 477 G HA3 0.594 4.554 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 -1.521 114.184 115.700 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 -0.349 57.861 58.200 0.017 0.000 0.865 478 S CB 1.382 64.593 63.200 0.017 0.000 1.102 478 S HN 1.099 nan 8.310 nan 0.000 0.454 479 S N 0.580 116.291 115.700 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 -0.387 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 0.449 123.287 122.820 0.030 0.000 2.608 480 A HA 0.776 5.096 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 1.409 20.448 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 0.049 0.000 3.355 481 T HA 0.526 4.876 4.350 0.000 0.000 0.324 481 T C -0.468 174.257 174.700 0.042 0.000 0.932 481 T CA -0.039 62.082 62.100 0.034 0.000 1.032 481 T CB 0.150 69.029 68.868 0.018 0.000 1.027 481 T HN 1.127 nan 8.240 nan 0.000 0.456 482 I N 0.434 121.033 120.570 0.048 0.000 2.750 482 I HA 0.810 4.980 4.170 0.000 0.000 0.308 482 I C -0.881 175.251 176.117 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 40.165 38.000 0.076 0.000 1.279 482 I HN 0.400 nan 8.210 nan 0.000 0.454 483 Q N 3.837 123.653 119.800 0.027 0.000 2.421 483 Q HA 0.558 4.898 4.340 0.000 0.000 0.280 483 Q C -1.418 174.612 176.000 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 1.647 121.267 119.600 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 0.190 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 2.562 122.563 119.914 0.144 0.000 2.540 485 V HA 0.563 4.683 4.120 0.000 0.000 0.302 485 V C -0.586 175.581 176.094 0.122 0.000 1.035 485 V CA -0.827 61.489 62.300 0.026 0.000 0.873 485 V CB 1.842 33.500 31.823 -0.274 0.000 0.992 485 V HN 0.743 nan 8.190 nan 0.000 0.428 486 R N 2.147 122.675 120.500 0.046 0.000 2.393 486 R HA 0.500 4.840 4.340 0.000 0.000 0.315 486 R C -0.421 175.904 176.300 0.042 0.000 0.952 486 R CA -0.358 55.748 56.100 0.010 0.000 0.842 486 R CB 1.397 31.560 30.300 -0.228 0.000 1.163 486 R HN 0.803 nan 8.270 nan 0.000 0.450 487 E N 1.987 122.282 120.200 0.157 0.000 2.259 487 E HA 0.210 4.560 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 -0.336 56.152 56.400 0.147 0.000 0.854 487 E CB 1.431 31.273 29.700 0.237 0.000 1.051 487 E HN 0.185 nan 8.360 nan 0.000 0.409 488 V N 5.796 125.766 119.914 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 32.945 31.823 0.147 0.000 0.999 488 V HN 0.601 nan 8.190 nan 0.000 0.439 489 Q N 3.392 123.214 119.800 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 0.624 119.362 118.700 0.064 0.000 2.560 490 N HA -0.248 4.492 4.740 0.000 0.000 0.296 490 N C -0.014 175.521 175.510 0.041 0.000 1.257 490 N CA 0.559 53.641 53.050 0.054 0.000 0.717 490 N CB -0.660 37.796 38.487 -0.052 0.000 0.951 490 N HN 0.716 nan 8.380 nan 0.000 0.542 491 F N 2.524 122.476 119.950 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 -0.809 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 0.850 176.499 175.900 -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 -1.186 118.928 120.400 -0.476 0.000 2.557 493 K HA 0.379 4.699 4.320 0.000 0.000 0.261 493 K C -0.472 175.565 176.600 -0.940 0.000 0.932 493 K CA -0.335 55.453 56.287 -0.832 0.000 0.829 493 K CB 1.315 33.472 32.500 -0.572 0.000 1.358 493 K HN 0.003 nan 8.250 nan 0.000 0.430 494 T N -0.291 113.416 114.554 -1.411 0.000 2.701 494 T HA 0.293 4.643 4.350 0.000 0.000 0.303 494 T C -2.029 172.371 174.700 -0.501 0.000 1.030 494 T CA -0.909 60.601 62.100 -0.984 0.000 1.010 494 T CB 0.108 68.390 68.868 -0.978 0.000 1.007 494 T HN 0.404 nan 8.240 nan 0.000 0.532 495 P HA 0.087 nan 4.420 nan 0.000 0.271 495 P C 1.344 178.654 177.300 0.018 0.000 1.244 495 P CA -0.396 62.624 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 1.008 121.222 120.200 0.023 0.000 2.108 496 E HA -0.275 4.075 4.350 0.000 0.000 0.203 496 E C 1.172 177.769 176.600 -0.005 0.000 1.022 496 E CA 2.337 58.759 56.400 0.037 0.000 0.823 496 E CB -1.355 28.345 29.700 -0.001 0.000 0.744 496 E HN 0.471 nan 8.360 nan 0.000 0.456 497 A N 1.301 124.110 122.820 -0.018 0.000 2.379 497 A HA 0.481 4.801 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 0.622 52.635 52.037 -0.040 0.000 0.886 497 A CB -0.263 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 3.880 3.960 0.000 0.000 0.677 498 G HA3 -0.080 3.880 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 -1.443 119.058 120.570 -0.116 0.000 2.460 499 I HA 0.914 5.084 4.170 0.000 0.000 0.298 499 I C 0.047 176.081 176.117 -0.139 0.000 0.989 499 I CA -1.279 59.927 61.300 -0.158 0.000 1.173 499 I CB 1.874 39.746 38.000 -0.213 0.000 1.338 499 I HN 0.853 nan 8.210 nan 0.000 0.456 500 K N 3.829 124.135 120.400 -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 1.458 33.938 32.500 -0.034 0.000 1.261 500 K HN 0.585 nan 8.250 nan 0.000 0.451 501 Y N 0.239 120.543 120.300 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 -0.109 58.001 58.100 0.017 0.000 1.287 501 Y CB 0.286 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 0.369 119.161 118.700 0.154 0.000 2.753 502 N HA -0.230 4.510 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 54.232 53.050 0.125 0.000 0.786 502 N CB -1.730 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 0.260 5.000 4.740 0.000 0.000 0.264 503 N C -1.030 174.566 175.510 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 1.599 121.469 119.800 0.115 0.000 2.257 504 Q HA 0.550 4.890 4.340 0.000 0.000 0.255 504 Q C -0.384 175.636 176.000 0.032 0.000 0.920 504 Q CA -0.533 55.326 55.803 0.093 0.000 0.927 504 Q CB 1.054 29.849 28.738 0.094 0.000 1.229 504 Q HN 0.591 nan 8.270 nan 0.000 0.433 505 I N -1.178 119.420 120.570 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 -1.174 175.358 176.600 -0.114 0.000 0.969 506 K CA -0.849 55.387 56.287 -0.084 0.000 0.882 506 K CB 0.741 33.209 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 0.931 54.814 54.000 -0.195 0.000 0.877 507 D CB 0.284 40.982 40.800 -0.170 0.000 1.150 507 D HN 0.560 nan 8.370 nan 0.000 0.494 508 R N 0.653 121.233 120.500 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 0.440 nan 8.270 nan 0.000 0.447 509 S N 0.751 116.509 115.700 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 1.444 59.687 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 -0.813 175.551 176.300 0.107 0.000 1.439 510 M CA 0.194 55.575 55.300 0.135 0.000 1.131 510 M CB 0.201 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 3.485 123.766 120.200 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 0.620 nan 8.360 nan 0.000 0.431 512 S N 2.031 117.783 115.700 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 63.875 63.200 0.073 0.000 1.012 512 S HN 0.692 nan 8.310 nan 0.000 0.550 513 N N 0.435 119.277 118.700 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 53.022 53.050 0.186 0.000 0.909 513 N CB -0.770 37.868 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 -0.079 0.000 1.008 514 T CA -0.735 61.249 62.100 -0.193 0.000 1.067 514 T CB 0.050 68.851 68.868 -0.112 0.000 0.996 514 T HN 0.547 nan 8.240 nan 0.000 0.513 515 F N -1.706 118.284 119.950 0.067 0.000 2.643 515 F HA 0.758 5.285 4.527 0.000 0.000 0.314 515 F C -0.381 175.501 175.800 0.136 0.000 1.096 515 F CA -1.432 56.607 58.000 0.066 0.000 0.953 515 F CB 1.280 40.282 39.000 0.002 0.000 1.345 515 F HN 0.475 nan 8.300 nan 0.000 0.468 516 S N 1.436 117.377 115.700 0.401 0.000 2.537 516 S HA 0.469 4.939 4.470 0.000 0.000 0.275 516 S C -1.267 173.599 174.600 0.444 0.000 1.272 516 S CA -0.402 57.990 58.200 0.319 0.000 1.050 516 S CB 0.655 63.950 63.200 0.158 0.000 0.961 516 S HN 0.530 nan 8.310 nan 0.000 0.496 517 F N 4.589 124.690 119.950 0.251 0.000 2.403 517 F HA 0.435 4.962 4.527 0.000 0.000 0.355 517 F C -0.137 175.663 175.800 0.001 0.000 1.119 517 F CA -1.517 56.564 58.000 0.134 0.000 1.007 517 F CB 0.504 39.678 39.000 0.291 0.000 1.194 517 F HN 0.483 nan 8.300 nan 0.000 0.443 518 N N 4.373 122.703 118.700 -0.617 0.000 2.498 518 N HA 0.054 4.794 4.740 0.000 0.000 0.277 518 N C -0.416 174.480 175.510 -1.022 0.000 1.208 518 N CA 0.091 52.747 53.050 -0.656 0.000 1.029 518 N CB 0.171 38.448 38.487 -0.349 0.000 1.403 518 N HN 0.588 nan 8.380 nan 0.000 0.500 519 S N 1.578 116.626 115.700 -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 -0.384 0.000 1.304 519 S CA -0.131 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 3.252 111.922 108.800 -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 45.190 45.100 -0.134 0.000 0.758 520 G HN 0.779 nan 8.290 nan 0.000 0.559 521 R N 0.159 120.596 120.500 -0.105 0.000 2.801 521 R HA 0.371 4.711 4.340 0.000 0.000 0.273 521 R C 0.052 176.297 176.300 -0.092 0.000 1.080 521 R CA 0.143 56.197 56.100 -0.077 0.000 1.197 521 R CB 0.297 30.564 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 -1.328 175.245 176.600 -0.046 0.000 0.933 522 K CA -0.780 55.471 56.287 -0.060 0.000 0.801 522 K CB 2.055 34.526 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 4.762 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 34.380 31.823 -0.033 0.000 1.068 523 V HN 0.618 nan 8.190 nan 0.000 0.439 524 V N 3.493 123.395 119.914 -0.020 0.000 2.876 524 V HA 0.781 4.901 4.120 0.000 0.000 0.312 524 V C -0.565 175.522 176.094 -0.013 0.000 1.085 524 V CA -0.610 61.680 62.300 -0.017 0.000 0.945 524 V CB 2.057 33.871 31.823 -0.014 0.000 1.017 524 V HN 0.932 nan 8.190 nan 0.000 0.428 525 N N 1.642 120.335 118.700 -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 -1.173 51.872 53.050 -0.009 0.000 0.882 525 N CB 2.416 40.899 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 1.244 64.340 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 -1.363 119.034 120.400 -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 -0.879 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 -3.016 111.532 114.554 -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 70.197 68.868 -0.012 0.000 1.104 528 T HN 0.962 nan 8.240 nan 0.000 0.473 529 G N 0.660 109.452 108.800 -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 0.103 121.313 121.223 -0.022 0.000 2.083 530 L HA 0.030 4.370 4.340 0.000 0.000 0.209 530 L C 1.412 178.262 176.870 -0.034 0.000 1.083 530 L CA 2.117 56.941 54.840 -0.027 0.000 0.752 530 L CB -0.442 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 0.363 120.544 120.200 -0.032 0.000 2.476 531 E HA -0.232 4.118 4.350 0.000 0.000 0.251 531 E C 0.335 176.906 176.600 -0.050 0.000 1.130 531 E CA 0.936 57.314 56.400 -0.038 0.000 0.736 531 E CB -0.948 28.730 29.700 -0.037 0.000 1.298 531 E HN 0.577 nan 8.360 nan 0.000 0.400 532 E N -1.074 119.097 120.200 -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 2.189 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 1.340 121.677 120.400 -0.104 0.000 2.278 533 D HA 0.502 5.142 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 41.938 40.800 -0.169 0.000 1.194 533 D HN 0.315 nan 8.370 nan 0.000 0.481 534 V N 2.054 121.848 119.914 -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 -0.381 0.000 1.077 534 V CA 0.251 62.404 62.300 -0.245 0.000 1.224 534 V CB -0.409 31.270 31.823 -0.240 0.000 0.879 534 V HN 0.417 nan 8.190 nan 0.000 0.494 535 L N 6.673 127.707 121.223 -0.315 0.000 2.365 535 L HA 0.684 5.024 4.340 0.000 0.000 0.273 535 L C -0.635 176.113 176.870 -0.202 0.000 1.000 535 L CA -0.735 53.919 54.840 -0.310 0.000 0.819 535 L CB 1.641 43.617 42.059 -0.140 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 0.552 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 1.488 39.954 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 -0.891 175.373 176.300 -0.061 0.000 1.187 537 D CA 0.232 54.274 54.000 0.070 0.000 0.875 537 D CB 1.840 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 -0.443 175.308 176.094 -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 2.774 123.005 120.500 -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 1.451 31.533 30.300 -0.363 0.000 1.264 539 R HN 0.463 nan 8.270 nan 0.000 0.465 540 I N 1.727 122.150 120.570 -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 1.917 39.581 38.000 -0.560 0.000 1.343 540 I HN 0.280 nan 8.210 nan 0.000 0.458 541 V N 4.483 124.280 119.914 -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 2.624 34.407 31.823 -0.067 0.000 1.042 541 V HN 0.850 nan 8.190 nan 0.000 0.433 542 S N 0.895 116.566 115.700 -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 -0.302 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 -1.340 113.228 114.554 0.024 0.000 2.950 543 T HA 0.461 4.811 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 1.901 122.410 120.400 0.183 0.000 2.548 544 D HA 0.034 4.674 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 0.292 54.366 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 1.324 121.898 120.500 0.125 0.000 2.543 545 R HA 0.102 4.442 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 -0.673 55.557 56.100 0.216 0.000 1.076 545 R CB 0.604 30.991 30.300 0.144 0.000 0.993 545 R HN 0.370 nan 8.270 nan 0.000 0.459 546 D N 2.214 122.691 120.400 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 0.417 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 0.040 0.000 0.975 547 S CA 0.611 58.834 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 0.567 120.999 120.400 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 0.180 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 1.872 110.731 108.800 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 -0.287 174.769 174.900 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 0.678 121.375 120.570 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 1.610 39.648 38.000 0.063 0.000 1.221 550 I HN 0.215 nan 8.210 nan 0.000 0.450 551 G N 5.314 114.180 108.800 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 -0.743 119.589 120.400 -0.115 0.000 2.090 552 K HA 0.492 4.812 4.320 0.000 0.000 0.250 552 K C -0.602 175.879 176.600 -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 0.191 176.145 176.094 -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 3.133 123.511 120.570 -0.320 0.000 2.750 554 I HA 0.741 4.911 4.170 0.000 0.000 0.308 554 I C -0.743 175.265 176.117 -0.182 0.000 1.016 554 I CA -0.872 60.249 61.300 -0.298 0.000 1.098 554 I CB 2.304 39.999 38.000 -0.509 0.000 1.279 554 I HN 0.524 nan 8.210 nan 0.000 0.454 555 I N 2.971 123.555 120.570 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 -0.040 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 6.031 115.055 108.800 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 -0.922 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 -2.041 117.648 119.950 -0.435 0.000 2.980 558 F HA 0.665 5.192 4.527 0.000 0.000 0.335 558 F C 0.107 175.838 175.800 -0.115 0.000 1.210 558 F CA -0.814 57.020 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 4.898 4.320 0.000 0.000 0.327 559 A C 0.127 177.857 177.584 0.243 0.000 1.112 559 A CA -0.312 51.906 52.037 0.302 0.000 0.865 559 A CB 0.384 19.617 19.000 0.388 0.000 1.227 559 A HN 0.629 nan 8.150 nan 0.000 0.498 560 S N -0.304 115.496 115.700 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 0.132 0.000 0.958 560 S CA 0.506 58.785 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 0.983 109.874 108.800 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 0.260 4.900 4.640 0.000 0.000 0.220 562 D C 0.339 176.781 176.300 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 1.288 121.227 119.914 0.043 0.000 2.495 563 V HA 0.187 4.307 4.120 0.000 0.000 0.298 563 V C 0.108 176.082 176.094 -0.200 0.000 1.031 563 V CA -0.730 61.425 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 2.093 116.544 114.554 -0.171 0.000 2.729 564 T HA 0.479 4.829 4.350 0.000 0.000 0.296 564 T C -0.275 174.345 174.700 -0.134 0.000 0.928 564 T CA -0.642 61.398 62.100 -0.099 0.000 1.045 564 T CB 0.438 69.275 68.868 -0.050 0.000 0.902 564 T HN 0.678 nan 8.240 nan 0.000 0.500 565 E N 3.505 123.665 120.200 -0.066 0.000 2.227 565 E HA 0.354 4.704 4.350 0.000 0.000 0.282 565 E C 0.072 176.668 176.600 -0.007 0.000 1.015 565 E CA -0.818 55.564 56.400 -0.031 0.000 0.823 565 E CB 0.786 30.523 29.700 0.063 0.000 1.081 565 E HN 0.521 nan 8.360 nan 0.000 0.396 566 N N 1.132 119.829 118.700 -0.006 0.000 3.184 566 N HA 0.040 4.780 4.740 0.000 0.000 0.353 566 N C 0.714 176.236 175.510 0.020 0.000 1.441 566 N CA -0.535 52.518 53.050 0.003 0.000 0.723 566 N CB 0.486 38.968 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 1.140 57.554 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 0.561 119.275 118.700 0.023 0.000 2.244 568 N HA 0.022 4.762 4.740 0.000 0.000 0.189 568 N C 0.505 176.038 175.510 0.039 0.000 1.047 568 N CA 0.448 53.515 53.050 0.028 0.000 0.870 568 N CB -0.110 38.386 38.487 0.015 0.000 1.041 568 N HN 0.107 nan 8.380 nan 0.000 0.448 569 I N 2.667 123.243 120.570 0.011 0.000 2.680 569 I HA -0.064 4.106 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 0.580 61.876 61.300 -0.007 0.000 1.370 569 I CB -0.020 37.905 38.000 -0.125 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 53.951 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 -0.148 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 2.815 123.051 120.300 -0.108 0.000 2.712 572 Y HA -0.083 4.467 4.550 0.000 0.000 0.333 572 Y C 1.738 177.650 175.900 0.019 0.000 1.225 572 Y CA 0.475 58.563 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 1.786 116.111 114.554 -0.381 0.000 2.746 573 T HA 0.145 4.495 4.350 0.000 0.000 0.267 573 T C 0.823 175.263 174.700 -0.434 0.000 1.039 573 T CA 1.022 62.907 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 0.484 108.823 108.800 -0.768 0.000 2.690 574 G HA2 0.488 4.448 3.960 0.000 0.000 0.293 574 G HA3 0.488 4.448 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 0.004 118.709 118.700 0.010 0.000 2.353 575 N HA 0.189 4.929 4.740 0.000 0.000 0.248 575 N C -0.125 175.459 175.510 0.125 0.000 1.240 575 N CA 0.893 53.966 53.050 0.038 0.000 0.862 575 N CB 1.179 39.631 38.487 -0.059 0.000 1.086 575 N HN 0.602 nan 8.380 nan 0.000 0.453 576 D N 0.852 121.383 120.400 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 0.329 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 0.085 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 1.592 120.273 118.700 -0.032 0.000 2.457 578 N HA 0.356 5.096 4.740 0.000 0.000 0.250 578 N C -1.326 174.072 175.510 -0.187 0.000 0.982 578 N CA -0.685 52.278 53.050 -0.146 0.000 0.941 578 N CB 1.513 39.990 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 -0.322 0.000 2.098 579 K HA 0.449 4.769 4.320 0.000 0.000 0.261 579 K C 0.062 176.664 176.600 0.002 0.000 0.987 579 K CA -0.876 55.333 56.287 -0.130 0.000 0.916 579 K CB 0.993 33.453 32.500 -0.066 0.000 1.039 579 K HN 0.273 nan 8.250 nan 0.000 0.455 580 L N -1.011 120.273 121.223 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 53.763 54.840 0.043 0.000 0.802 580 L CB 0.032 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 1.974 124.797 122.820 0.005 0.000 2.526 581 A HA 0.175 4.495 4.320 0.000 0.000 0.267 581 A C 0.459 178.040 177.584 -0.005 0.000 1.095 581 A CA 0.118 52.154 52.037 -0.002 0.000 0.775 581 A CB -1.265 17.732 19.000 -0.005 0.000 1.036 581 A HN 0.845 nan 8.150 nan 0.000 0.510 582 N N 2.595 121.291 118.700 -0.007 0.000 3.259 582 N HA -0.011 4.729 4.740 0.000 0.000 0.308 582 N C 0.645 176.154 175.510 -0.002 0.000 1.334 582 N CA 0.294 53.335 53.050 -0.015 0.000 1.202 582 N CB -0.307 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 -1.121 114.581 115.700 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 58.790 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 0.366 nan 8.310 nan 0.000 0.523 584 D N 0.345 120.762 120.400 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 0.652 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 1.945 110.754 108.800 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 0.014 45.117 45.100 0.005 0.000 0.625 585 G HN 0.303 nan 8.290 nan 0.000 0.527 586 R N 0.777 121.252 120.500 -0.042 0.000 2.774 586 R HA 0.531 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 0.592 56.631 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 -0.119 120.159 120.400 -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 -0.142 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 5.040 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 -0.307 120.123 120.300 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 -1.388 56.749 58.100 0.061 0.000 1.052 590 Y CB 1.551 39.976 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 0.460 62.721 62.300 -0.065 0.000 1.095 591 V CB 0.434 32.200 31.823 -0.094 0.000 0.952 591 V HN 0.793 nan 8.190 nan 0.000 0.485 592 I N 1.164 121.713 120.570 -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 -0.013 0.000 1.345 592 I HN 0.708 nan 8.210 nan 0.000 0.531 593 G N 1.503 110.338 108.800 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 0.511 nan 8.290 nan 0.000 0.481 594 E N -1.289 118.961 120.200 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 1.510 31.204 29.700 -0.010 0.000 1.272 594 E HN 0.674 nan 8.360 nan 0.000 0.443 595 I N 0.217 120.704 120.570 -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 -0.541 60.607 61.300 -0.253 0.000 1.225 595 I CB 1.077 38.715 38.000 -0.604 0.000 1.366 595 I HN 0.542 nan 8.210 nan 0.000 0.466 596 N N 3.719 122.328 118.700 -0.152 0.000 2.469 596 N HA 0.207 4.947 4.740 0.000 0.000 0.239 596 N C 0.199 175.680 175.510 -0.048 0.000 1.053 596 N CA -0.318 52.690 53.050 -0.070 0.000 0.937 596 N CB 0.467 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 3.733 124.061 120.300 0.047 0.000 2.114 597 Y HA -0.066 4.484 4.550 0.000 0.000 0.284 597 Y C -0.728 175.198 175.900 0.044 0.000 1.143 597 Y CA 1.330 59.459 58.100 0.048 0.000 1.135 597 Y CB -1.190 37.292 38.460 0.037 0.000 0.980 597 Y HN 0.605 nan 8.280 nan 0.000 0.499 598 P HA -0.166 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 2.369 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 -0.469 122.389 122.820 0.063 0.000 2.121 599 A HA -0.083 4.237 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 -1.444 118.996 120.400 0.066 0.000 2.956 600 D HA -0.092 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 1.004 55.056 54.000 0.086 0.000 0.820 600 D CB -1.718 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 0.804 4.924 4.120 0.000 0.000 0.308 601 V C 0.130 176.227 176.094 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 4.813 125.395 120.570 0.020 0.000 2.447 602 I HA 0.565 4.735 4.170 0.000 0.000 0.287 602 I C -1.392 174.770 176.117 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 7.156 127.443 120.300 -0.021 0.000 2.425 603 Y HA 0.687 5.237 4.550 0.000 0.000 0.344 603 Y C -1.283 174.652 175.900 0.059 0.000 0.969 603 Y CA -0.737 57.308 58.100 -0.091 0.000 1.052 603 Y CB 1.718 40.118 38.460 -0.099 0.000 1.215 603 Y HN 0.696 nan 8.280 nan 0.000 0.451 604 W N 5.416 126.279 121.300 -0.729 0.000 3.042 604 W HA 0.678 5.338 4.660 0.000 0.000 0.342 604 W C -2.340 173.674 176.519 -0.842 0.000 1.240 604 W CA -1.100 55.885 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 0.505 nan 8.180 nan 0.000 0.579 605 N N 1.845 120.405 118.700 -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 39.645 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 0.885 61.897 61.300 -0.481 0.000 1.462 606 I CB -0.008 37.625 38.000 -0.613 0.000 1.092 606 I HN 0.558 nan 8.210 nan 0.000 0.442 607 A N 0.975 123.550 122.820 -0.407 0.000 2.186 607 A HA -0.199 4.121 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 1.351 53.367 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 -0.196 120.167 120.400 -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 1.045 57.317 56.287 -0.025 0.000 0.948 608 K CB -0.382 32.116 32.500 -0.003 0.000 0.728 608 K HN 0.799 nan 8.250 nan 0.000 0.448 609 I N -1.396 119.131 120.570 -0.072 0.000 3.653 609 I HA 0.091 4.261 4.170 0.000 0.000 0.268 609 I C 0.316 176.396 176.117 -0.062 0.000 1.287 609 I CA -0.660 60.563 61.300 -0.129 0.000 0.839 609 I CB 0.331 38.183 38.000 -0.246 0.000 1.644 609 I HN -0.132 nan 8.210 nan 0.000 0.767 610 N N 1.184 119.843 118.700 -0.067 0.000 2.389 610 N HA 0.380 5.120 4.740 0.000 0.000 0.260 610 N C -0.746 174.823 175.510 0.098 0.000 1.191 610 N CA -0.107 52.954 53.050 0.019 0.000 0.885 610 N CB 0.499 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 1.111 122.436 121.223 0.170 0.000 2.305 611 L HA 0.309 4.649 4.340 0.000 0.000 0.281 611 L C 0.536 177.695 176.870 0.483 0.000 1.085 611 L CA -0.221 54.808 54.840 0.315 0.000 0.813 611 L CB 0.757 43.057 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 1.661 117.407 115.700 0.077 0.000 2.440 613 S HA -0.202 4.268 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 0.971 59.359 58.200 0.313 0.000 0.980 613 S CB -0.411 62.664 63.200 -0.209 0.000 0.775 613 S HN 0.684 nan 8.310 nan 0.000 0.499 614 E N 1.781 122.088 120.200 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 0.972 57.435 56.400 0.105 0.000 0.804 614 E CB -0.226 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 -0.604 175.796 176.600 -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 0.524 120.639 119.950 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 40.605 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 0.623 177.176 176.600 -0.077 0.000 0.991 617 E CA 1.169 57.577 56.400 0.014 0.000 0.810 617 E CB -0.248 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 0.172 4.292 4.120 0.000 0.000 0.305 618 V C 0.871 176.750 176.094 -0.357 0.000 1.060 618 V CA -0.747 61.332 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 0.082 nan 8.190 nan 0.000 0.447 619 Q N -0.592 119.117 119.800 -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 0.845 56.696 55.803 0.081 0.000 0.909 619 Q CB 0.776 29.551 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 0.054 174.801 174.700 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 0.663 121.315 120.570 0.138 0.000 3.264 621 I HA 0.749 4.919 4.170 0.000 0.000 0.315 621 I C -1.043 175.155 176.117 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 2.476 122.738 120.200 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 -0.792 55.560 56.400 -0.081 0.000 0.781 622 E CB 2.916 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 -1.649 175.163 176.870 -0.097 0.000 1.008 623 L CA -0.675 54.128 54.840 -0.060 0.000 0.846 623 L CB 0.218 42.344 42.059 0.112 0.000 1.220 623 L HN 0.401 nan 8.230 nan 0.000 0.423 624 Y N 2.670 123.074 120.300 0.172 0.000 2.342 624 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 624 Y C 0.665 176.626 175.900 0.103 0.000 1.067 624 Y CA -0.332 57.845 58.100 0.127 0.000 1.128 624 Y CB 1.859 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 0.306 116.104 115.700 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 -1.217 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 0.346 120.720 120.400 -0.043 0.000 2.278 626 D HA 0.692 5.332 4.640 0.000 0.000 0.245 626 D C -2.962 173.298 176.300 -0.065 0.000 1.052 626 D CA -1.782 52.192 54.000 -0.043 0.000 0.834 626 D CB 1.066 41.858 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 62.522 63.100 -0.057 0.000 0.795 627 P CB 0.589 32.263 31.700 -0.043 0.000 1.038 628 T N -2.866 111.681 114.554 -0.012 0.000 3.069 628 T HA 0.134 4.484 4.350 0.000 0.000 0.252 628 T C -0.230 174.473 174.700 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 2.468 122.870 120.400 0.002 0.000 2.312 629 D HA 0.245 4.886 4.640 0.000 0.000 0.252 629 D C 0.324 176.608 176.300 -0.026 0.000 1.150 629 D CA -0.421 53.572 54.000 -0.012 0.000 0.870 629 D CB 0.927 41.697 40.800 -0.050 0.000 1.153 629 D HN -0.049 nan 8.370 nan 0.000 0.457 630 D N 0.701 121.082 120.400 -0.031 0.000 2.340 630 D HA 0.034 4.674 4.640 0.000 0.000 0.220 630 D C -0.268 175.985 176.300 -0.077 0.000 1.039 630 D CA 0.403 54.381 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 2.137 121.964 119.914 -0.145 0.000 2.668 631 V HA 0.223 4.343 4.120 0.000 0.000 0.304 631 V C -0.577 175.193 176.094 -0.539 0.000 1.071 631 V CA -0.835 61.289 62.300 -0.293 0.000 0.894 631 V CB 2.795 34.415 31.823 -0.338 0.000 1.008 631 V HN -0.110 nan 8.190 nan 0.000 0.425 632 I N 4.771 125.141 120.570 -0.333 0.000 2.336 632 I HA 0.492 4.662 4.170 0.000 0.000 0.292 632 I C -0.567 175.342 176.117 -0.348 0.000 0.991 632 I CA -0.230 60.899 61.300 -0.285 0.000 1.227 632 I CB 1.013 38.995 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 1.176 176.995 175.800 0.032 0.000 1.113 633 F CA -0.640 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 1.633 116.306 114.554 0.199 0.000 2.865 634 T HA 0.722 5.073 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 0.047 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 -0.334 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 4.955 4.640 0.000 0.000 0.227 636 D C 0.405 176.232 176.300 -0.789 0.000 1.190 636 D CA 1.525 55.265 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 2.201 110.646 108.800 -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 0.161 44.984 45.100 -0.462 0.000 0.632 637 G HN 0.494 nan 8.290 nan 0.000 0.529 638 S N -0.253 115.344 115.700 -0.172 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 -0.004 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 3.396 124.549 121.223 -0.116 0.000 2.614 639 L HA 0.515 4.855 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 -0.140 0.000 0.903 639 L CB 1.249 43.124 42.059 -0.307 0.000 1.306 639 L HN 0.638 nan 8.230 nan 0.000 0.410 640 I N 5.514 126.049 120.570 -0.058 0.000 2.322 640 I HA 0.436 4.606 4.170 0.000 0.000 0.292 640 I C -0.291 175.867 176.117 0.067 0.000 1.060 640 I CA -0.456 60.827 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 0.390 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 61.604 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 0.527 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 0.029 175.642 175.800 -0.312 0.000 1.118 642 F CA -0.222 57.344 58.000 -0.723 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 4.974 124.865 120.200 -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 -0.555 0.000 1.143 643 E CA -0.081 56.054 56.400 -0.442 0.000 1.002 643 E CB 0.886 30.453 29.700 -0.223 0.000 1.315 643 E HN 0.824 nan 8.360 nan 0.000 0.422 644 N N 2.128 120.309 118.700 -0.865 0.000 2.058 644 N HA -0.215 4.525 4.740 0.000 0.000 0.191 644 N C 1.312 176.624 175.510 -0.329 0.000 1.037 644 N CA 2.256 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 0.397 120.646 120.400 -0.251 0.000 2.191 645 D HA -0.254 4.386 4.640 0.000 0.000 0.190 645 D C 1.632 177.831 176.300 -0.167 0.000 1.007 645 D CA 1.408 55.308 54.000 -0.167 0.000 0.865 645 D CB -0.771 39.963 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 0.449 177.173 176.870 -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 -0.873 119.442 120.500 -0.309 0.000 2.568 647 R HA 0.214 4.554 4.340 0.000 0.000 0.232 647 R C -2.342 173.714 176.300 -0.408 0.000 1.412 647 R CA -0.951 54.881 56.100 -0.447 0.000 1.492 647 R CB 0.042 30.065 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 0.626 177.822 177.300 -0.172 0.000 1.152 648 P CA 0.793 63.769 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 0.506 176.487 176.000 -0.032 0.000 0.988 649 Q CA 1.369 57.044 55.803 -0.214 0.000 0.887 649 Q CB -1.322 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 0.516 5.066 4.550 0.000 0.000 0.385 650 Y C -0.319 175.621 175.900 0.066 0.000 1.067 650 Y CA -0.905 57.205 58.100 0.015 0.000 1.682 650 Y CB 0.489 38.946 38.460 -0.004 0.000 1.606 650 Y HN 0.062 nan 8.280 nan 0.000 0.508 651 L N 1.566 122.907 121.223 0.195 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 -0.271 54.674 54.840 0.176 0.000 1.217 651 L CB 1.591 43.782 42.059 0.220 0.000 1.997 651 L HN 0.188 nan 8.230 nan 0.000 0.604 652 T N 2.862 117.474 114.554 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 1.218 70.114 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 -0.338 175.813 176.117 0.057 0.000 1.012 653 I CA -0.681 60.657 61.300 0.062 0.000 1.195 653 I CB 1.108 39.143 38.000 0.059 0.000 1.350 653 I HN 0.631 nan 8.210 nan 0.000 0.464 654 D N 8.082 128.517 120.400 0.058 0.000 2.412 654 D HA 0.373 5.013 4.640 0.000 0.000 0.224 654 D C -0.181 176.165 176.300 0.078 0.000 1.093 654 D CA -0.389 53.646 54.000 0.059 0.000 0.850 654 D CB 1.915 42.742 40.800 0.044 0.000 1.046 654 D HN 0.181 nan 8.370 nan 0.000 0.507 655 L N 1.419 122.707 121.223 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 -0.073 54.873 54.840 0.176 0.000 0.809 655 L CB 0.429 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 0.477 120.743 120.200 0.110 0.000 2.307 656 E HA 0.417 4.767 4.350 0.000 0.000 0.280 656 E C -2.784 173.614 176.600 -0.338 0.000 0.900 656 E CA -1.695 54.675 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 0.408 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 32.374 31.700 -0.398 0.000 1.038 658 I N 0.929 121.280 120.570 -0.366 0.000 2.545 658 I HA 0.238 4.408 4.170 0.000 0.000 0.292 658 I C 0.118 176.166 176.117 -0.115 0.000 1.040 658 I CA -0.854 60.335 61.300 -0.185 0.000 1.068 658 I CB 1.623 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 57.672 58.200 -0.049 0.000 1.045 659 S CB 0.484 63.662 63.200 -0.038 0.000 0.873 659 S HN 0.601 nan 8.310 nan 0.000 0.516 660 Q N 1.215 120.995 119.800 -0.034 0.000 2.443 660 Q HA 0.432 4.772 4.340 0.000 0.000 0.232 660 Q C -0.690 175.297 176.000 -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 29.110 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 43.525 42.059 0.017 0.000 1.296 661 L HN 1.047 nan 8.230 nan 0.000 0.427 662 E N 2.955 123.195 120.200 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 -0.288 29.510 29.700 0.163 0.000 0.297 662 E HN 0.460 nan 8.360 nan 0.000 0.365 663 H N 3.314 122.421 119.070 0.061 0.000 2.716 663 H HA 0.339 4.895 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 29.885 29.762 0.044 0.000 1.514 663 H HN 0.493 nan 8.280 nan 0.000 0.502 664 H N 3.498 122.555 119.070 -0.023 0.000 5.098 664 H HA 0.156 4.712 4.556 0.000 0.000 0.765 664 H C -1.159 173.970 175.328 -0.332 0.000 1.956 664 H CA -0.149 55.771 56.048 -0.214 0.000 1.594 664 H CB 0.021 29.627 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