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_G 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 -1.675 112.893 114.554 0.023 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 0.756 62.752 62.100 -0.173 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 3.463 125.936 122.820 -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 2.633 54.331 52.037 -0.566 0.000 0.628 342 A CB -1.201 17.607 19.000 -0.321 0.000 0.814 342 A HN 1.382 nan 8.150 nan 0.000 0.444 343 T N -0.578 113.923 114.554 -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 -0.200 120.314 120.400 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 1.085 55.274 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 1.388 121.730 120.300 0.069 0.000 2.224 345 Y HA -0.093 4.457 4.550 0.000 0.000 0.289 345 Y C 2.122 178.083 175.900 0.103 0.000 1.146 345 Y CA 0.322 58.458 58.100 0.060 0.000 1.182 345 Y CB -1.044 37.385 38.460 -0.052 0.000 0.983 345 Y HN -0.045 nan 8.280 nan 0.000 0.524 346 D N -0.391 120.144 120.400 0.225 0.000 2.123 346 D HA -0.164 4.476 4.640 0.000 0.000 0.196 346 D C 2.336 178.735 176.300 0.165 0.000 0.992 346 D CA 2.244 56.322 54.000 0.131 0.000 0.833 346 D CB -0.678 40.159 40.800 0.062 0.000 0.954 346 D HN 0.469 nan 8.370 nan 0.000 0.455 347 T N -1.149 113.513 114.554 0.181 0.000 2.569 347 T HA -0.258 4.092 4.350 0.000 0.000 0.263 347 T C 1.948 176.763 174.700 0.191 0.000 1.074 347 T CA 1.086 63.277 62.100 0.152 0.000 1.176 347 T CB -1.184 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 1.430 121.432 119.950 0.086 0.000 2.105 348 F HA -0.230 4.297 4.527 0.000 0.000 0.294 348 F C 2.354 178.234 175.800 0.132 0.000 1.054 348 F CA 1.959 60.004 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 1.795 178.065 176.094 0.292 0.000 1.113 349 V CA 1.291 63.822 62.300 0.386 0.000 1.106 349 V CB 0.095 32.041 31.823 0.204 0.000 0.768 349 V HN 0.112 nan 8.190 nan 0.000 0.468 350 S N -0.055 115.756 115.700 0.185 0.000 2.727 350 S HA -0.001 4.469 4.470 0.000 0.000 0.226 350 S C 1.310 175.976 174.600 0.109 0.000 0.963 350 S CA 0.740 59.024 58.200 0.140 0.000 0.950 350 S CB -0.242 63.022 63.200 0.108 0.000 0.779 350 S HN 0.698 nan 8.310 nan 0.000 0.532 351 E N -0.182 120.085 120.200 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 -0.538 55.878 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 -0.031 nan 8.360 nan 0.000 0.520 352 R N 0.186 120.678 120.500 -0.013 0.000 2.261 352 R HA -0.074 4.266 4.340 0.000 0.000 0.236 352 R C 1.097 177.146 176.300 -0.417 0.000 1.141 352 R CA 1.328 57.309 56.100 -0.197 0.000 1.001 352 R CB -0.072 30.114 30.300 -0.190 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 0.259 4.786 4.527 0.000 0.000 0.316 353 F C 1.619 177.487 175.800 0.113 0.000 1.026 353 F CA -0.030 58.067 58.000 0.161 0.000 1.188 353 F CB -0.349 38.847 39.000 0.326 0.000 0.999 353 F HN -0.081 nan 8.300 nan 0.000 0.605 354 G N 1.238 110.188 108.800 0.251 0.000 2.390 354 G HA2 -0.024 3.936 3.960 0.000 0.000 0.265 354 G HA3 -0.024 3.936 3.960 0.000 0.000 0.265 354 G C 0.927 175.901 174.900 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 0.083 115.876 115.700 0.156 0.000 3.552 355 S HA 0.096 4.566 4.470 0.000 0.000 0.251 355 S C 1.493 176.167 174.600 0.124 0.000 1.119 355 S CA 0.444 58.715 58.200 0.118 0.000 0.830 355 S CB 0.102 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 0.552 121.224 120.570 0.171 0.000 3.762 356 I HA 0.560 4.730 4.170 0.000 0.000 0.333 356 I C -0.815 175.393 176.117 0.151 0.000 1.566 356 I CA -0.317 61.074 61.300 0.151 0.000 1.129 356 I CB -0.069 38.033 38.000 0.169 0.000 1.218 356 I HN 0.262 nan 8.210 nan 0.000 0.456 357 I N 1.324 121.979 120.570 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 40.954 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 0.354 4.694 4.340 0.000 0.000 0.207 358 Q C 0.119 176.169 176.000 0.083 0.000 0.928 358 Q CA 0.457 56.297 55.803 0.061 0.000 0.890 358 Q CB 0.855 29.610 28.738 0.028 0.000 1.001 358 Q HN 0.769 nan 8.270 nan 0.000 0.517 359 A N -0.234 122.661 122.820 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 0.418 0.000 1.087 359 A CA -0.621 51.572 52.037 0.260 0.000 0.692 359 A CB 2.068 21.175 19.000 0.178 0.000 1.291 359 A HN 0.041 nan 8.150 nan 0.000 0.407 360 V N 0.628 120.755 119.914 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 61.632 62.300 0.037 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 2.021 121.343 119.800 -0.798 0.000 2.401 361 Q HA 0.416 4.756 4.340 0.000 0.000 0.260 361 Q C -0.550 175.323 176.000 -0.210 0.000 1.034 361 Q CA -0.137 55.248 55.803 -0.698 0.000 0.737 361 Q CB 1.957 29.983 28.738 -1.188 0.000 1.227 361 Q HN 0.838 nan 8.270 nan 0.000 0.488 362 T N 5.366 119.832 114.554 -0.147 0.000 2.794 362 T HA 0.417 4.767 4.350 0.000 0.000 0.304 362 T C -0.128 174.515 174.700 -0.096 0.000 0.973 362 T CA -0.143 61.858 62.100 -0.165 0.000 0.972 362 T CB -0.598 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 0.484 120.374 119.950 -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 56.738 58.000 -0.055 0.000 0.964 363 F CB 1.315 40.285 39.000 -0.051 0.000 1.258 363 F HN 0.244 nan 8.300 nan 0.000 0.484 364 T N 0.335 114.986 114.554 0.161 0.000 2.841 364 T HA 0.335 4.685 4.350 0.000 0.000 0.283 364 T C -1.542 173.345 174.700 0.313 0.000 1.000 364 T CA -0.520 61.656 62.100 0.126 0.000 0.977 364 T CB 1.074 69.936 68.868 -0.009 0.000 0.979 364 T HN 0.828 nan 8.240 nan 0.000 0.446 365 D N 2.334 122.995 120.400 0.435 0.000 2.249 365 D HA 0.324 4.964 4.640 0.000 0.000 0.246 365 D C 1.435 177.861 176.300 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 1.446 117.223 115.700 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 0.566 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 1.552 116.159 114.554 0.088 0.000 3.054 367 T HA 0.168 4.518 4.350 0.000 0.000 0.259 367 T C 0.402 175.169 174.700 0.112 0.000 1.092 367 T CA 0.517 62.660 62.100 0.072 0.000 1.121 367 T CB -0.021 68.875 68.868 0.047 0.000 0.912 367 T HN 0.430 nan 8.240 nan 0.000 0.489 368 K N 2.246 122.758 120.400 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 0.980 178.211 177.300 -0.114 0.000 1.227 369 P CA 0.542 63.640 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 -0.996 107.706 108.800 -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 -0.265 174.390 174.900 -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 0.528 120.678 120.300 -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 1.943 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 5.569 128.144 122.820 -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 -0.409 0.000 0.894 372 A CB -0.184 18.720 19.000 -0.161 0.000 1.165 372 A HN 0.712 nan 8.150 nan 0.000 0.525 373 F N 3.037 122.716 119.950 -0.453 0.000 2.394 373 F HA 0.472 4.999 4.527 0.000 0.000 0.340 373 F C 0.440 175.812 175.800 -0.712 0.000 1.105 373 F CA -0.566 57.036 58.000 -0.662 0.000 1.124 373 F CB 1.479 39.839 39.000 -1.066 0.000 1.145 373 F HN 0.335 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 -0.022 176.047 176.117 -0.081 0.000 1.040 374 I CA -0.865 60.335 61.300 -0.167 0.000 1.153 374 I CB 0.476 38.394 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 0.767 5.087 4.320 0.000 0.000 0.249 375 A C 0.306 177.915 177.584 0.043 0.000 1.084 375 A CA -0.172 51.902 52.037 0.062 0.000 0.781 375 A CB 0.506 19.556 19.000 0.084 0.000 1.019 375 A HN 0.983 nan 8.150 nan 0.000 0.490 376 A N 2.515 125.401 122.820 0.109 0.000 2.476 376 A HA 0.568 4.888 4.320 0.000 0.000 0.280 376 A C -0.364 177.288 177.584 0.113 0.000 1.081 376 A CA -0.594 51.485 52.037 0.070 0.000 0.753 376 A CB 0.676 19.577 19.000 -0.165 0.000 1.248 376 A HN 0.877 nan 8.150 nan 0.000 0.424 377 K N 3.566 124.052 120.400 0.142 0.000 2.234 377 K HA 0.450 4.770 4.320 0.000 0.000 0.282 377 K C -1.975 174.661 176.600 0.060 0.000 1.039 377 K CA -1.857 54.473 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 0.271 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 0.794 63.934 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 -2.623 117.798 120.400 0.035 0.000 3.584 379 K HA -0.251 4.069 4.320 0.000 0.000 0.300 379 K C 0.628 177.239 176.600 0.019 0.000 1.285 379 K CA 1.590 57.894 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 -1.867 113.842 115.700 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 58.176 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 0.926 109.717 108.800 -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 0.019 176.726 176.870 -0.272 0.000 1.134 382 L CA 0.027 54.626 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 0.904 121.265 120.300 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 -0.672 57.510 58.100 0.137 0.000 1.143 383 Y CB 0.793 39.321 38.460 0.113 0.000 1.193 383 Y HN -0.035 nan 8.280 nan 0.000 0.477 384 L N 3.185 124.562 121.223 0.257 0.000 2.360 384 L HA 0.081 4.421 4.340 0.000 0.000 0.276 384 L C 0.838 177.823 176.870 0.191 0.000 1.121 384 L CA -0.080 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 1.440 116.091 114.554 0.160 0.000 3.044 385 T HA -0.223 4.127 4.350 0.000 0.000 0.450 385 T C 1.225 175.992 174.700 0.111 0.000 0.774 385 T CA 0.932 63.105 62.100 0.121 0.000 2.290 385 T CB -0.526 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 1.503 116.130 114.554 0.122 0.000 3.051 386 T HA 0.002 4.352 4.350 0.000 0.000 0.269 386 T C 1.943 176.658 174.700 0.025 0.000 1.127 386 T CA 1.443 63.584 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 -0.307 119.634 119.914 0.045 0.000 3.510 387 V HA 0.205 4.325 4.120 0.000 0.000 0.270 387 V C 0.314 176.426 176.094 0.030 0.000 1.201 387 V CA 0.206 62.526 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 0.269 120.090 119.800 0.034 0.000 2.456 388 Q HA -0.200 4.140 4.340 0.000 0.000 0.325 388 Q C 0.596 176.622 176.000 0.044 0.000 1.453 388 Q CA 1.081 56.903 55.803 0.032 0.000 0.848 388 Q CB -2.156 26.590 28.738 0.013 0.000 1.123 388 Q HN 0.791 nan 8.270 nan 0.000 0.374 389 R N -1.579 118.960 120.500 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 0.506 56.648 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 0.324 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 0.411 177.022 176.600 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 29.400 29.700 0.040 0.000 1.002 390 E HN 0.487 nan 8.360 nan 0.000 0.424 391 D N -0.725 119.705 120.400 0.050 0.000 2.995 391 D HA 0.046 4.686 4.640 0.000 0.000 0.289 391 D C 1.893 178.236 176.300 0.072 0.000 1.116 391 D CA 0.634 54.654 54.000 0.034 0.000 0.994 391 D CB -0.647 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 1.590 177.805 176.117 0.164 0.000 1.328 392 I CA 1.144 62.605 61.300 0.269 0.000 1.375 392 I CB -0.034 38.062 38.000 0.159 0.000 1.045 392 I HN -0.093 nan 8.210 nan 0.000 0.522 393 K N 0.835 121.279 120.400 0.073 0.000 2.350 393 K HA 0.043 4.363 4.320 0.000 0.000 0.196 393 K C 1.588 178.187 176.600 -0.002 0.000 1.084 393 K CA 0.220 56.534 56.287 0.046 0.000 0.967 393 K CB 0.124 32.647 32.500 0.038 0.000 0.950 393 K HN 0.157 nan 8.250 nan 0.000 0.512 394 N N 0.474 119.108 118.700 -0.111 0.000 2.166 394 N HA -0.140 4.600 4.740 0.000 0.000 0.186 394 N C 1.274 176.739 175.510 -0.074 0.000 1.019 394 N CA 1.475 54.439 53.050 -0.144 0.000 0.856 394 N CB -0.177 38.172 38.487 -0.231 0.000 0.993 394 N HN 0.290 nan 8.380 nan 0.000 0.426 395 Y N -0.091 120.246 120.300 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 0.049 58.128 58.100 -0.034 0.000 1.179 395 Y CB -0.249 37.983 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 -1.070 41.049 42.059 0.099 0.000 0.889 396 L HN 0.286 nan 8.230 nan 0.000 0.433 397 K N 0.888 121.252 120.400 -0.059 0.000 3.245 397 K HA -0.004 4.316 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 0.097 56.364 56.287 -0.034 0.000 1.162 397 K CB -0.364 32.162 32.500 0.044 0.000 1.365 397 K HN 0.264 nan 8.250 nan 0.000 0.316 398 D N 0.336 120.475 120.400 -0.434 0.000 2.479 398 D HA 0.230 4.870 4.640 0.000 0.000 0.246 398 D C -1.312 174.629 176.300 -0.599 0.000 1.336 398 D CA -0.346 53.483 54.000 -0.285 0.000 0.967 398 D CB 0.765 41.554 40.800 -0.017 0.000 1.275 398 D HN 0.069 nan 8.370 nan 0.000 0.577 399 Y N 1.739 122.031 120.300 -0.013 0.000 2.406 399 Y HA 0.398 4.948 4.550 0.000 0.000 0.340 399 Y C 0.442 176.291 175.900 -0.085 0.000 0.975 399 Y CA -0.723 57.334 58.100 -0.070 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 -1.273 174.221 175.510 -0.027 0.000 1.231 400 N CA -0.250 52.778 53.050 -0.037 0.000 1.130 400 N CB 0.684 39.069 38.487 -0.170 0.000 1.393 400 N HN 0.490 nan 8.380 nan 0.000 0.540 401 L N -1.192 119.990 121.223 -0.069 0.000 2.341 401 L HA 0.831 5.171 4.340 0.000 0.000 0.254 401 L C -1.628 175.212 176.870 -0.051 0.000 1.040 401 L CA -0.712 54.098 54.840 -0.051 0.000 0.837 401 L CB 1.879 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 1.733 124.528 122.820 -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 -1.947 17.042 19.000 -0.019 0.000 3.974 402 A HN 0.762 nan 8.150 nan 0.000 0.548 403 P HA 0.252 nan 4.420 nan 0.000 0.261 403 P C 0.543 177.778 177.300 -0.109 0.000 1.268 403 P CA 0.919 63.968 63.100 -0.085 0.000 0.833 403 P CB -0.364 31.290 31.700 -0.077 0.000 1.231 404 I N -1.850 118.666 120.570 -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 -0.714 60.513 61.300 -0.121 0.000 1.235 404 I CB 1.947 39.890 38.000 -0.095 0.000 1.386 404 I HN -0.272 nan 8.210 nan 0.000 0.494 405 T N 4.073 118.561 114.554 -0.109 0.000 2.829 405 T HA 0.634 4.984 4.350 0.000 0.000 0.280 405 T C -2.677 172.075 174.700 0.086 0.000 0.999 405 T CA -1.943 60.169 62.100 0.019 0.000 0.983 405 T CB 1.713 70.596 68.868 0.024 0.000 0.968 405 T HN 0.522 nan 8.240 nan 0.000 0.446 406 P HA 0.314 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 62.775 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 1.938 117.613 115.700 -0.042 0.000 2.317 407 S HA 0.335 4.805 4.470 0.000 0.000 0.144 407 S C -0.510 174.127 174.600 0.062 0.000 1.660 407 S CA -0.532 57.672 58.200 0.006 0.000 1.273 407 S CB -0.999 62.169 63.200 -0.055 0.000 1.330 407 S HN 0.129 nan 8.310 nan 0.000 0.395 408 I N 5.132 125.722 120.570 0.033 0.000 2.691 408 I HA 0.125 4.295 4.170 0.000 0.000 0.288 408 I C 0.254 176.391 176.117 0.033 0.000 1.143 408 I CA 0.432 61.733 61.300 0.001 0.000 1.364 408 I CB -0.560 37.439 38.000 -0.002 0.000 1.435 408 I HN 0.494 nan 8.210 nan 0.000 0.551 409 I N 2.316 122.909 120.570 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 0.064 0.000 1.041 409 I CA -0.606 60.730 61.300 0.060 0.000 1.053 409 I CB 1.325 39.361 38.000 0.061 0.000 1.248 409 I HN 0.203 nan 8.210 nan 0.000 0.471 410 S N 2.445 118.211 115.700 0.110 0.000 2.586 410 S HA 0.533 5.003 4.470 0.000 0.000 0.274 410 S C -2.380 172.240 174.600 0.034 0.000 1.281 410 S CA -0.808 57.480 58.200 0.145 0.000 1.035 410 S CB 0.494 63.913 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 -0.524 176.435 177.300 -0.567 0.000 1.195 411 P CA -0.303 62.588 63.100 -0.349 0.000 0.768 411 P CB 0.277 31.648 31.700 -0.549 0.000 0.838 412 N N 2.532 121.035 118.700 -0.328 0.000 2.402 412 N HA 0.032 4.772 4.740 0.000 0.000 0.259 412 N C -1.054 174.286 175.510 -0.284 0.000 1.167 412 N CA 0.081 52.991 53.050 -0.233 0.000 0.949 412 N CB -0.637 37.740 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 0.229 4.779 4.550 0.000 0.000 0.328 413 Y C 0.794 176.530 175.900 -0.273 0.000 1.133 413 Y CA -0.464 57.478 58.100 -0.263 0.000 1.265 413 Y CB 1.107 39.307 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 -0.434 54.337 54.840 -0.115 0.000 0.805 414 L CB 0.532 42.566 42.059 -0.042 0.000 1.193 414 L HN 0.583 nan 8.230 nan 0.000 0.426 415 F N 4.114 124.055 119.950 -0.016 0.000 2.470 415 F HA 0.468 4.995 4.527 0.000 0.000 0.329 415 F C 0.434 176.136 175.800 -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 40.504 39.000 -0.300 0.000 1.193 415 F HN 0.147 nan 8.300 nan 0.000 0.481 416 I N 2.801 123.409 120.570 0.064 0.000 2.428 416 I HA 0.177 4.347 4.170 0.000 0.000 0.279 416 I C -0.136 176.007 176.117 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 5.189 125.595 120.400 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 3.565 118.204 114.554 0.142 0.000 2.767 418 T HA 0.232 4.582 4.350 0.000 0.000 0.288 418 T C 0.097 174.863 174.700 0.110 0.000 0.963 418 T CA -0.682 61.501 62.100 0.137 0.000 1.019 418 T CB 0.486 69.472 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 -0.587 174.960 175.510 0.061 0.000 1.174 419 N CA -0.553 52.533 53.050 0.059 0.000 1.030 419 N CB 0.170 38.675 38.487 0.031 0.000 1.305 419 N HN 0.422 nan 8.380 nan 0.000 0.509 420 L N 1.343 122.612 121.223 0.076 0.000 2.461 420 L HA 0.166 4.506 4.340 0.000 0.000 0.272 420 L C 0.362 177.266 176.870 0.057 0.000 1.197 420 L CA 0.600 55.483 54.840 0.071 0.000 0.836 420 L CB 0.399 42.508 42.059 0.082 0.000 1.105 420 L HN 0.260 nan 8.230 nan 0.000 0.477 421 K N 4.542 124.972 120.400 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 55.849 56.287 0.048 0.000 0.864 421 K CB 0.670 33.191 32.500 0.034 0.000 1.047 421 K HN 0.319 nan 8.250 nan 0.000 0.609 422 V N 1.771 121.726 119.914 0.068 0.000 2.843 422 V HA 0.124 4.244 4.120 0.000 0.000 0.305 422 V C 0.921 177.086 176.094 0.117 0.000 1.065 422 V CA 0.270 62.620 62.300 0.084 0.000 1.116 422 V CB 1.121 32.998 31.823 0.090 0.000 0.968 422 V HN 0.699 nan 8.190 nan 0.000 0.487 423 T N 3.414 118.035 114.554 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 1.173 121.488 120.300 0.025 0.000 2.665 424 Y HA 0.884 5.434 4.550 0.000 0.000 0.336 424 Y C -0.566 175.352 175.900 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 0.873 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 0.127 0.000 1.235 425 A CA -0.691 51.376 52.037 0.049 0.000 0.867 425 A CB -0.052 18.995 19.000 0.079 0.000 1.137 425 A HN 1.045 nan 8.150 nan 0.000 0.527 426 L N 2.002 123.216 121.223 -0.015 0.000 2.034 426 L HA -0.357 3.983 4.340 0.000 0.000 0.217 426 L C 2.439 179.383 176.870 0.124 0.000 1.077 426 L CA 2.609 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 -1.215 117.523 118.700 0.062 0.000 2.207 427 N HA -0.154 4.586 4.740 0.000 0.000 0.182 427 N C 1.561 177.101 175.510 0.051 0.000 1.020 427 N CA 0.526 53.597 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 0.079 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 0.242 176.905 176.600 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 32.413 32.500 0.181 0.000 0.750 428 K HN 0.389 nan 8.250 nan 0.000 0.464 429 L N 1.992 123.293 121.223 0.130 0.000 2.276 429 L HA 0.031 4.371 4.340 0.000 0.000 0.286 429 L C 0.978 177.860 176.870 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 2.134 121.898 119.800 -0.060 0.000 2.394 430 Q HA 0.160 4.500 4.340 0.000 0.000 0.218 430 Q C 0.045 175.922 176.000 -0.205 0.000 0.907 430 Q CA 0.461 56.187 55.803 -0.128 0.000 0.919 430 Q CB 0.625 29.256 28.738 -0.180 0.000 1.051 430 Q HN 0.610 nan 8.270 nan 0.000 0.538 431 E N 0.459 120.460 120.200 -0.333 0.000 2.254 431 E HA 0.301 4.651 4.350 0.000 0.000 0.258 431 E C -0.624 175.945 176.600 -0.050 0.000 1.033 431 E CA -0.337 55.846 56.400 -0.361 0.000 0.893 431 E CB 1.329 30.482 29.700 -0.912 0.000 1.204 431 E HN -0.056 nan 8.360 nan 0.000 0.425 432 S N -0.327 115.400 115.700 0.046 0.000 2.596 432 S HA -0.019 4.451 4.470 0.000 0.000 0.260 432 S C 0.902 175.587 174.600 0.142 0.000 1.336 432 S CA 0.047 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 0.381 120.626 120.200 0.076 0.000 2.118 433 E HA -0.241 4.109 4.350 0.000 0.000 0.195 433 E C 2.049 178.681 176.600 0.053 0.000 0.992 433 E CA 1.509 57.927 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 0.282 120.135 119.800 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 1.907 57.758 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 0.195 121.479 121.300 -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 -0.298 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 0.078 120.183 120.200 -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 0.488 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 -0.455 119.098 119.800 -0.413 0.000 2.471 439 Q HA 0.210 4.550 4.340 0.000 0.000 0.241 439 Q C 2.392 178.260 176.000 -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 0.572 nan 8.270 nan 0.000 0.575 440 I N -1.465 119.006 120.570 -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 1.171 62.432 61.300 -0.064 0.000 1.411 440 I CB -0.412 37.565 38.000 -0.038 0.000 1.082 440 I HN 0.205 nan 8.210 nan 0.000 0.420 441 I N 1.351 121.925 120.570 0.007 0.000 2.756 441 I HA -0.219 3.951 4.170 0.000 0.000 0.262 441 I C 1.517 177.693 176.117 0.097 0.000 1.225 441 I CA 1.515 62.872 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 1.440 121.855 120.400 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 40.839 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 32.121 32.500 0.133 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 2.036 178.006 176.117 -0.245 0.000 1.112 444 I CA 1.609 62.819 61.300 -0.149 0.000 1.377 444 I CB -0.337 37.479 38.000 -0.308 0.000 1.060 444 I HN 0.236 nan 8.210 nan 0.000 0.428 445 D N 0.444 120.802 120.400 -0.070 0.000 2.123 445 D HA -0.166 4.474 4.640 0.000 0.000 0.200 445 D C 2.400 178.741 176.300 0.069 0.000 0.976 445 D CA 0.797 54.855 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 2.098 178.363 176.300 -0.057 0.000 1.136 446 R CA 1.239 57.380 56.100 0.068 0.000 0.959 446 R CB -0.756 29.649 30.300 0.175 0.000 0.856 446 R HN 0.372 nan 8.270 nan 0.000 0.437 447 Y N 0.327 120.339 120.300 -0.479 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 1.626 59.178 58.100 -0.913 0.000 1.104 447 Y CB -1.304 36.336 38.460 -1.366 0.000 0.983 447 Y HN 0.017 nan 8.280 nan 0.000 0.483 448 Y N 0.965 120.871 120.300 -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 -0.328 0.000 1.193 448 Y CA 3.372 61.169 58.100 -0.505 0.000 1.106 448 Y CB -1.226 37.130 38.460 -0.173 0.000 0.940 448 Y HN 0.403 nan 8.280 nan 0.000 0.494 449 T N -2.456 112.108 114.554 0.016 0.000 3.098 449 T HA -0.087 4.263 4.350 0.000 0.000 0.266 449 T C 1.299 175.975 174.700 -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 0.323 120.470 120.200 -0.090 0.000 2.256 450 E HA 0.035 4.385 4.350 0.000 0.000 0.198 450 E C 1.217 177.766 176.600 -0.086 0.000 0.908 450 E CA 0.610 56.980 56.400 -0.051 0.000 0.915 450 E CB 0.386 30.093 29.700 0.011 0.000 0.890 450 E HN 0.481 nan 8.360 nan 0.000 0.484 451 D N -0.270 120.003 120.400 -0.212 0.000 2.463 451 D HA 0.015 4.655 4.640 0.000 0.000 0.237 451 D C 1.829 177.972 176.300 -0.261 0.000 1.013 451 D CA 0.402 54.281 54.000 -0.202 0.000 0.910 451 D CB 0.483 41.192 40.800 -0.151 0.000 1.080 451 D HN -0.051 nan 8.370 nan 0.000 0.498 452 V N 0.963 120.622 119.914 -0.426 0.000 2.795 452 V HA 0.033 4.153 4.120 0.000 0.000 0.243 452 V C 0.680 176.691 176.094 -0.137 0.000 1.069 452 V CA 0.576 62.688 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 0.379 4.729 4.350 0.000 0.000 0.292 453 E C -0.795 175.733 176.600 -0.122 0.000 1.193 453 E CA 0.110 56.480 56.400 -0.049 0.000 1.228 453 E CB 0.033 29.741 29.700 0.012 0.000 1.167 453 E HN 0.468 nan 8.360 nan 0.000 0.479 454 I N 0.302 120.783 120.570 -0.148 0.000 3.102 454 I HA 0.249 4.419 4.170 0.000 0.000 0.310 454 I C -0.654 175.368 176.117 -0.157 0.000 1.246 454 I CA -1.034 60.171 61.300 -0.159 0.000 0.979 454 I CB 1.748 39.717 38.000 -0.052 0.000 1.267 454 I HN 0.064 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 0.236 4.763 4.527 0.000 0.000 0.353 455 F C 0.856 176.655 175.800 -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 0.391 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 4.494 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 -0.674 37.871 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 -0.748 173.896 174.600 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 64.959 63.200 0.011 0.000 1.150 457 S HN 0.568 nan 8.310 nan 0.000 0.479 458 S N 0.897 116.626 115.700 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 0.895 nan 8.310 nan 0.000 0.478 459 F N 0.590 120.439 119.950 -0.167 0.000 2.551 459 F HA 0.812 5.339 4.527 0.000 0.000 0.316 459 F C -0.780 174.953 175.800 -0.111 0.000 1.089 459 F CA -0.538 57.366 58.000 -0.159 0.000 0.915 459 F CB 1.735 40.599 39.000 -0.227 0.000 1.186 459 F HN 1.024 nan 8.300 nan 0.000 0.456 460 A N 6.464 128.874 122.820 -0.684 0.000 2.375 460 A HA 0.324 4.644 4.320 0.000 0.000 0.295 460 A C 0.464 177.576 177.584 -0.787 0.000 1.066 460 A CA -0.739 50.997 52.037 -0.503 0.000 0.722 460 A CB 1.554 20.381 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 -0.366 0.000 2.044 461 K HA -0.185 4.135 4.320 0.000 0.000 0.210 461 K C 2.025 178.470 176.600 -0.259 0.000 1.049 461 K CA 2.361 58.525 56.287 -0.204 0.000 0.927 461 K CB -0.093 32.438 32.500 0.052 0.000 0.713 461 K HN 0.865 nan 8.250 nan 0.000 0.443 462 S N 0.378 115.951 115.700 -0.211 0.000 2.400 462 S HA -0.177 4.294 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 1.505 59.597 58.200 -0.180 0.000 0.993 462 S CB -0.173 62.947 63.200 -0.132 0.000 0.808 462 S HN 0.356 nan 8.310 nan 0.000 0.478 463 K N 0.697 120.864 120.400 -0.388 0.000 2.167 463 K HA 0.132 4.452 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 1.206 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 1.356 56.193 55.300 -0.772 0.000 1.146 464 M CB -0.083 32.191 32.600 -0.545 0.000 1.374 464 M HN -0.021 nan 8.290 nan 0.000 0.435 465 L N 1.289 122.395 121.223 -0.195 0.000 2.353 465 L HA -0.122 4.218 4.340 0.000 0.000 0.220 465 L C 2.861 179.683 176.870 -0.079 0.000 1.133 465 L CA 1.686 56.473 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 -2.512 111.975 114.554 -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 1.123 63.156 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 1.041 121.223 120.300 -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 1.170 59.194 58.100 -0.126 0.000 1.164 467 Y CB -0.527 37.861 38.460 -0.121 0.000 0.978 467 Y HN 0.078 nan 8.280 nan 0.000 0.513 468 V N 0.206 120.162 119.914 0.071 0.000 2.261 468 V HA -0.316 3.804 4.120 0.000 0.000 0.246 468 V C 1.708 177.805 176.094 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 0.019 0.000 0.642 468 V HN 0.375 nan 8.190 nan 0.000 0.446 469 D N -0.143 120.249 120.400 -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 1.294 55.281 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 0.462 nan 8.370 nan 0.000 0.469 470 D N -0.776 119.598 120.400 -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 -0.248 40.475 40.800 -0.128 0.000 1.072 470 D HN 0.018 nan 8.370 nan 0.000 0.487 471 A N 0.608 123.421 122.820 -0.012 0.000 2.551 471 A HA 0.359 4.679 4.320 0.000 0.000 0.252 471 A C 0.148 177.748 177.584 0.026 0.000 1.199 471 A CA -0.342 51.688 52.037 -0.012 0.000 0.972 471 A CB 0.661 19.633 19.000 -0.047 0.000 1.153 471 A HN 0.279 nan 8.150 nan 0.000 0.559 472 D N -3.621 116.811 120.400 0.053 0.000 2.725 472 D HA 0.235 4.875 4.640 0.000 0.000 0.292 472 D C -0.106 176.263 176.300 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 41.355 40.800 0.129 0.000 1.308 472 D HN 0.063 nan 8.370 nan 0.000 0.429 473 H N -0.047 119.063 119.070 0.066 0.000 2.555 473 H HA 0.388 4.944 4.556 0.000 0.000 0.269 473 H C -0.538 174.824 175.328 0.057 0.000 0.988 473 H CA 1.395 57.472 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 -0.960 114.829 115.700 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 5.566 125.612 119.914 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 0.802 121.414 120.570 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 0.595 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 0.188 45.292 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 0.758 5.228 4.470 0.000 0.000 0.277 478 S C -0.942 173.664 174.600 0.010 0.000 1.143 478 S CA -0.348 57.862 58.200 0.017 0.000 0.865 478 S CB 1.380 64.591 63.200 0.017 0.000 1.102 478 S HN 1.101 nan 8.310 nan 0.000 0.454 479 S N 0.579 116.290 115.700 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 57.823 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 0.777 5.097 4.320 0.000 0.000 0.292 480 A C -1.356 176.254 177.584 0.042 0.000 1.066 480 A CA -0.703 51.363 52.037 0.047 0.000 0.676 480 A CB 1.411 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 1.868 116.451 114.554 0.048 0.000 3.355 481 T HA 0.525 4.875 4.350 0.000 0.000 0.324 481 T C -0.471 174.254 174.700 0.042 0.000 0.932 481 T CA -0.038 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 1.128 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 0.811 4.981 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 -0.972 60.357 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 3.841 123.656 119.800 0.026 0.000 2.421 483 Q HA 0.558 4.898 4.340 0.000 0.000 0.280 483 Q C -1.418 174.613 176.000 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 1.647 121.267 119.600 0.034 0.000 2.235 484 M HA 0.402 4.882 4.480 0.000 0.000 0.351 484 M C -0.748 175.666 176.300 0.190 0.000 1.178 484 M CA -0.517 54.827 55.300 0.073 0.000 1.143 484 M CB 1.001 33.619 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 0.564 4.684 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 33.501 31.823 -0.274 0.000 0.992 485 V HN 0.743 nan 8.190 nan 0.000 0.428 486 R N 2.147 122.674 120.500 0.046 0.000 2.393 486 R HA 0.500 4.840 4.340 0.000 0.000 0.315 486 R C -0.422 175.903 176.300 0.042 0.000 0.952 486 R CA -0.358 55.748 56.100 0.010 0.000 0.842 486 R CB 1.399 31.562 30.300 -0.228 0.000 1.163 486 R HN 0.803 nan 8.270 nan 0.000 0.450 487 E N 1.985 122.279 120.200 0.157 0.000 2.259 487 E HA 0.211 4.561 4.350 0.000 0.000 0.281 487 E C -0.839 175.825 176.600 0.106 0.000 1.037 487 E CA -0.338 56.151 56.400 0.147 0.000 0.854 487 E CB 1.433 31.276 29.700 0.237 0.000 1.051 487 E HN 0.184 nan 8.360 nan 0.000 0.409 488 V N 5.791 125.761 119.914 0.094 0.000 2.334 488 V HA 0.075 4.195 4.120 0.000 0.000 0.281 488 V C 0.115 176.256 176.094 0.080 0.000 1.016 488 V CA -0.820 61.526 62.300 0.077 0.000 0.832 488 V CB 1.035 32.947 31.823 0.148 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 0.238 4.578 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 0.378 29.111 28.738 -0.008 0.000 1.241 489 Q HN 0.684 nan 8.270 nan 0.000 0.461 490 N N 0.623 119.361 118.700 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 -0.659 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 2.529 122.480 119.950 0.002 0.000 2.333 491 F HA -0.053 4.474 4.527 0.000 0.000 0.300 491 F C 1.875 177.773 175.800 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 2.878 122.383 120.300 -1.326 0.000 2.165 492 Y HA -0.055 4.495 4.550 0.000 0.000 0.286 492 Y C 0.849 176.498 175.900 -0.419 0.000 1.155 492 Y CA 1.671 59.075 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 -1.188 118.927 120.400 -0.476 0.000 2.557 493 K HA 0.378 4.698 4.320 0.000 0.000 0.261 493 K C -0.473 175.563 176.600 -0.939 0.000 0.932 493 K CA -0.335 55.453 56.287 -0.832 0.000 0.829 493 K CB 1.312 33.469 32.500 -0.572 0.000 1.358 493 K HN 0.003 nan 8.250 nan 0.000 0.430 494 T N -0.290 113.418 114.554 -1.411 0.000 2.701 494 T HA 0.293 4.643 4.350 0.000 0.000 0.303 494 T C -2.030 172.370 174.700 -0.501 0.000 1.030 494 T CA -0.910 60.600 62.100 -0.983 0.000 1.010 494 T CB 0.111 68.392 68.868 -0.977 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 -0.132 0.000 0.793 495 P CB 0.392 32.017 31.700 -0.126 0.000 0.984 496 E N 1.006 121.220 120.200 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 0.623 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 -0.179 108.642 108.800 0.036 0.000 2.814 498 G HA2 -0.079 3.881 3.960 0.000 0.000 0.677 498 G HA3 -0.079 3.881 3.960 0.000 0.000 0.677 498 G C -0.155 174.698 174.900 -0.078 0.000 1.429 498 G CA -0.181 44.930 45.100 0.019 0.000 0.868 498 G HN 1.571 nan 8.290 nan 0.000 0.553 499 I N -1.445 119.056 120.570 -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 3.826 124.131 120.400 -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 1.461 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 0.243 120.547 120.300 0.007 0.000 2.481 501 Y HA 0.065 4.615 4.550 0.000 0.000 0.258 501 Y C -0.160 175.753 175.900 0.022 0.000 1.103 501 Y CA -0.108 58.002 58.100 0.017 0.000 1.287 501 Y CB 0.286 38.770 38.460 0.040 0.000 1.108 501 Y HN 0.718 nan 8.280 nan 0.000 0.529 502 N N 0.366 119.158 118.700 0.154 0.000 2.753 502 N HA -0.230 4.510 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 54.231 53.050 0.125 0.000 0.786 502 N CB -1.731 36.805 38.487 0.082 0.000 1.137 502 N HN 0.429 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 -1.031 174.566 175.510 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 1.600 121.469 119.800 0.115 0.000 2.257 504 Q HA 0.550 4.890 4.340 0.000 0.000 0.255 504 Q C -0.383 175.636 176.000 0.032 0.000 0.920 504 Q CA -0.533 55.326 55.803 0.093 0.000 0.927 504 Q CB 1.053 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 -1.176 119.422 120.570 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 60.085 61.300 -0.002 0.000 1.013 505 I CB 1.835 39.806 38.000 -0.048 0.000 1.250 505 I HN 0.383 nan 8.210 nan 0.000 0.496 506 K N 0.779 121.169 120.400 -0.016 0.000 2.123 506 K HA 0.325 4.645 4.320 0.000 0.000 0.248 506 K C -1.174 175.358 176.600 -0.114 0.000 0.969 506 K CA -0.849 55.387 56.287 -0.084 0.000 0.882 506 K CB 0.742 33.210 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 4.330 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 1.445 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 2.481 122.158 119.600 0.127 0.000 2.194 510 M HA 0.210 4.690 4.480 0.000 0.000 0.347 510 M C -0.813 175.552 176.300 0.107 0.000 1.439 510 M CA 0.194 55.575 55.300 0.135 0.000 1.131 510 M CB 0.200 32.890 32.600 0.151 0.000 1.733 510 M HN 0.514 nan 8.290 nan 0.000 0.467 511 E N 3.484 123.766 120.200 0.135 0.000 2.363 511 E HA 0.461 4.811 4.350 0.000 0.000 0.281 511 E C -1.550 175.150 176.600 0.167 0.000 0.953 511 E CA -0.979 55.481 56.400 0.101 0.000 0.778 511 E CB 1.240 30.992 29.700 0.086 0.000 1.220 511 E HN 0.619 nan 8.360 nan 0.000 0.431 512 S N 2.029 117.781 115.700 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 57.438 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 0.435 119.276 118.700 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 -0.141 53.020 53.050 0.186 0.000 0.909 513 N CB -0.769 37.870 38.487 0.252 0.000 1.167 513 N HN 0.830 nan 8.380 nan 0.000 0.476 514 T N -2.652 111.883 114.554 -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 -0.736 61.248 62.100 -0.194 0.000 1.067 514 T CB 0.051 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 -1.705 118.285 119.950 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 40.281 39.000 0.002 0.000 1.345 515 F HN 0.474 nan 8.300 nan 0.000 0.468 516 S N 1.438 117.379 115.700 0.401 0.000 2.537 516 S HA 0.468 4.938 4.470 0.000 0.000 0.275 516 S C -1.265 173.601 174.600 0.444 0.000 1.272 516 S CA -0.401 57.990 58.200 0.319 0.000 1.050 516 S CB 0.653 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 4.588 124.688 119.950 0.250 0.000 2.403 517 F HA 0.435 4.962 4.527 0.000 0.000 0.355 517 F C -0.136 175.664 175.800 0.000 0.000 1.119 517 F CA -1.517 56.563 58.000 0.134 0.000 1.007 517 F CB 0.504 39.678 39.000 0.290 0.000 1.194 517 F HN 0.483 nan 8.300 nan 0.000 0.443 518 N N 4.373 122.703 118.700 -0.618 0.000 2.498 518 N HA 0.054 4.794 4.740 0.000 0.000 0.277 518 N C -0.416 174.480 175.510 -1.023 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 1.575 116.624 115.700 -1.086 0.000 2.552 519 S HA 0.139 4.609 4.470 0.000 0.000 0.289 519 S C 1.663 176.033 174.600 -0.384 0.000 1.304 519 S CA -0.131 57.642 58.200 -0.713 0.000 1.063 519 S CB 0.983 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 3.254 111.924 108.800 -0.217 0.000 2.462 520 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 520 G HA3 -0.121 3.839 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 0.171 45.191 45.100 -0.134 0.000 0.758 520 G HN 0.779 nan 8.290 nan 0.000 0.559 521 R N 0.161 120.598 120.500 -0.105 0.000 2.801 521 R HA 0.370 4.710 4.340 0.000 0.000 0.273 521 R C 0.053 176.298 176.300 -0.092 0.000 1.080 521 R CA 0.147 56.201 56.100 -0.077 0.000 1.197 521 R CB 0.296 30.562 30.300 -0.056 0.000 1.109 521 R HN 0.189 nan 8.270 nan 0.000 0.535 522 K N 0.033 120.395 120.400 -0.064 0.000 2.464 522 K HA 0.590 4.910 4.320 0.000 0.000 0.253 522 K C -1.326 175.246 176.600 -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 1.015 120.902 119.914 -0.046 0.000 3.188 523 V HA 0.643 4.763 4.120 0.000 0.000 0.305 523 V C -1.625 174.452 176.094 -0.029 0.000 1.232 523 V CA -0.745 61.535 62.300 -0.033 0.000 1.043 523 V CB 2.577 34.381 31.823 -0.033 0.000 1.068 523 V HN 0.618 nan 8.190 nan 0.000 0.439 524 V N 3.489 123.391 119.914 -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 -0.609 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 1.642 120.335 118.700 -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 2.415 40.898 38.487 -0.007 0.000 1.425 525 N HN 0.297 nan 8.380 nan 0.000 0.517 526 P HA -0.162 nan 4.420 nan 0.000 0.014 526 P C -1.036 176.260 177.300 -0.006 0.000 0.563 526 P CA 1.245 64.341 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 -1.366 119.030 120.400 -0.006 0.000 2.689 527 D HA -0.240 4.400 4.640 0.000 0.000 0.237 527 D C 0.744 177.040 176.300 -0.008 0.000 1.148 527 D CA 1.703 55.699 54.000 -0.006 0.000 0.656 527 D CB -0.880 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 63.462 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 0.660 109.452 108.800 -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 0.089 174.978 174.900 -0.019 0.000 1.329 529 G CA -0.222 44.868 45.100 -0.015 0.000 1.017 529 G HN 0.260 nan 8.290 nan 0.000 0.472 530 L N 0.104 121.314 121.223 -0.022 0.000 2.083 530 L HA 0.030 4.370 4.340 0.000 0.000 0.209 530 L C 1.413 178.263 176.870 -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 0.362 120.543 120.200 -0.032 0.000 2.476 531 E HA -0.232 4.118 4.350 0.000 0.000 0.251 531 E C 0.336 176.906 176.600 -0.050 0.000 1.130 531 E CA 0.937 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 -1.075 119.096 120.200 -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 2.189 58.553 56.400 -0.060 0.000 1.742 532 E CB -1.108 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 1.340 121.678 120.400 -0.104 0.000 2.278 533 D HA 0.502 5.142 4.640 0.000 0.000 0.245 533 D C -0.457 175.733 176.300 -0.183 0.000 1.052 533 D CA -0.761 53.154 54.000 -0.143 0.000 0.834 533 D CB 1.239 41.938 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 4.109 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 62.407 62.300 -0.245 0.000 1.224 534 V CB -0.413 31.266 31.823 -0.240 0.000 0.879 534 V HN 0.417 nan 8.190 nan 0.000 0.494 535 L N 6.674 127.708 121.223 -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 -0.203 0.000 1.000 535 L CA -0.736 53.918 54.840 -0.310 0.000 0.819 535 L CB 1.643 43.618 42.059 -0.140 0.000 1.284 535 L HN 0.730 nan 8.230 nan 0.000 0.418 536 Y N -1.440 118.870 120.300 0.017 0.000 2.576 536 Y HA 0.551 5.101 4.550 0.000 0.000 0.346 536 Y C -0.785 175.136 175.900 0.035 0.000 1.018 536 Y CA -1.624 56.489 58.100 0.022 0.000 1.050 536 Y CB 1.487 39.953 38.460 0.010 0.000 1.280 536 Y HN 0.356 nan 8.280 nan 0.000 0.474 537 D N 1.744 122.263 120.400 0.199 0.000 2.343 537 D HA 0.375 5.015 4.640 0.000 0.000 0.255 537 D C -0.890 175.373 176.300 -0.061 0.000 1.187 537 D CA 0.232 54.275 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 3.261 123.095 119.914 -0.133 0.000 3.074 538 V HA 0.774 4.894 4.120 0.000 0.000 0.314 538 V C -0.443 175.308 176.094 -0.571 0.000 1.117 538 V CA -0.623 61.498 62.300 -0.299 0.000 1.014 538 V CB 2.472 34.150 31.823 -0.243 0.000 1.057 538 V HN 0.777 nan 8.190 nan 0.000 0.438 539 R N 2.772 123.003 120.500 -0.448 0.000 2.741 539 R HA 0.630 4.970 4.340 0.000 0.000 0.274 539 R C -2.108 174.040 176.300 -0.253 0.000 1.029 539 R CA -0.931 54.842 56.100 -0.545 0.000 0.880 539 R CB 1.450 31.532 30.300 -0.363 0.000 1.264 539 R HN 0.463 nan 8.270 nan 0.000 0.465 540 I N 1.725 122.148 120.570 -0.244 0.000 2.339 540 I HA 0.485 4.655 4.170 0.000 0.000 0.290 540 I C -0.686 175.305 176.117 -0.209 0.000 0.994 540 I CA -1.043 60.088 61.300 -0.282 0.000 1.191 540 I CB 1.919 39.583 38.000 -0.559 0.000 1.343 540 I HN 0.280 nan 8.210 nan 0.000 0.458 541 V N 4.482 124.278 119.914 -0.196 0.000 3.040 541 V HA 0.514 4.634 4.120 0.000 0.000 0.312 541 V C -0.083 175.924 176.094 -0.146 0.000 1.115 541 V CA -0.534 61.694 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 0.896 116.567 115.700 -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 -0.302 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 -1.339 113.229 114.554 0.024 0.000 2.950 543 T HA 0.461 4.812 4.350 0.000 0.000 0.288 543 T C -0.737 174.088 174.700 0.209 0.000 1.035 543 T CA -0.872 61.292 62.100 0.107 0.000 1.028 543 T CB 0.596 69.472 68.868 0.014 0.000 1.109 543 T HN 0.541 nan 8.240 nan 0.000 0.514 544 D N 1.898 122.408 120.400 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 0.290 54.364 54.000 0.123 0.000 0.866 544 D CB 0.466 41.317 40.800 0.084 0.000 1.190 544 D HN 0.682 nan 8.370 nan 0.000 0.469 545 R N 1.323 121.898 120.500 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 -0.674 55.556 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 2.216 122.692 120.400 0.127 0.000 2.414 546 D HA -0.067 4.573 4.640 0.000 0.000 0.259 546 D C 0.424 176.765 176.300 0.068 0.000 1.269 546 D CA -0.280 53.773 54.000 0.088 0.000 1.028 546 D CB 0.416 41.265 40.800 0.083 0.000 1.093 546 D HN 0.612 nan 8.370 nan 0.000 0.545 547 S N -1.561 114.170 115.700 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 0.608 58.832 58.200 0.039 0.000 0.949 547 S CB -0.336 62.884 63.200 0.032 0.000 0.761 547 S HN 0.643 nan 8.310 nan 0.000 0.536 548 K N 0.569 121.001 120.400 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 1.871 110.731 108.800 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 -0.090 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 0.678 121.375 120.570 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 1.609 39.647 38.000 0.063 0.000 1.221 550 I HN 0.215 nan 8.210 nan 0.000 0.450 551 G N 5.313 114.179 108.800 0.110 0.000 2.601 551 G HA2 0.585 4.545 3.960 0.000 0.000 0.317 551 G HA3 0.585 4.545 3.960 0.000 0.000 0.317 551 G C -0.595 174.278 174.900 -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 -0.743 119.588 120.400 -0.115 0.000 2.090 552 K HA 0.493 4.813 4.320 0.000 0.000 0.250 552 K C -0.603 175.878 176.600 -0.199 0.000 1.004 552 K CA -0.669 55.501 56.287 -0.195 0.000 0.919 552 K CB 1.956 34.223 32.500 -0.388 0.000 1.045 552 K HN 0.135 nan 8.250 nan 0.000 0.471 553 V N 3.628 123.443 119.914 -0.165 0.000 2.313 553 V HA 0.339 4.459 4.120 0.000 0.000 0.278 553 V C 0.192 176.146 176.094 -0.233 0.000 1.017 553 V CA -0.740 61.461 62.300 -0.165 0.000 0.823 553 V CB 0.418 32.219 31.823 -0.036 0.000 1.010 553 V HN 0.607 nan 8.190 nan 0.000 0.443 554 I N 3.133 123.510 120.570 -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 -0.874 60.248 61.300 -0.297 0.000 1.098 554 I CB 2.305 40.000 38.000 -0.509 0.000 1.279 554 I HN 0.524 nan 8.210 nan 0.000 0.454 555 I N 2.955 123.538 120.570 0.023 0.000 2.582 555 I HA 0.867 5.037 4.170 0.000 0.000 0.292 555 I C -0.304 176.104 176.117 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 6.030 115.054 108.800 0.373 0.000 2.321 556 G HA2 0.327 4.287 3.960 0.000 0.000 0.296 556 G HA3 0.327 4.287 3.960 0.000 0.000 0.296 556 G C -3.445 171.392 174.900 -0.104 0.000 1.287 556 G CA -0.675 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 0.747 nan 4.420 nan 0.000 0.289 557 P C -0.840 175.907 177.300 -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 31.891 31.700 -0.704 0.000 1.226 558 F N -2.042 117.647 119.950 -0.435 0.000 2.980 558 F HA 0.666 5.193 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 -0.813 57.021 58.000 -0.276 0.000 0.986 558 F CB 0.232 39.251 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 0.126 177.856 177.584 0.243 0.000 1.112 559 A CA -0.312 51.906 52.037 0.302 0.000 0.865 559 A CB 0.386 19.618 19.000 0.388 0.000 1.227 559 A HN 0.628 nan 8.150 nan 0.000 0.498 560 S N -0.305 115.495 115.700 0.167 0.000 2.720 560 S HA 0.420 4.890 4.470 0.000 0.000 0.222 560 S C 0.783 175.462 174.600 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 62.667 63.200 0.088 0.000 0.779 560 S HN 1.538 nan 8.310 nan 0.000 0.526 561 G N 0.982 109.874 108.800 0.153 0.000 2.452 561 G HA2 0.117 4.077 3.960 0.000 0.000 0.224 561 G HA3 0.117 4.077 3.960 0.000 0.000 0.224 561 G C -1.244 173.791 174.900 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 -0.209 120.402 120.400 0.350 0.000 2.340 562 D HA 0.259 4.899 4.640 0.000 0.000 0.220 562 D C 0.342 176.783 176.300 0.236 0.000 1.039 562 D CA 0.578 54.801 54.000 0.373 0.000 0.866 562 D CB 1.158 42.375 40.800 0.695 0.000 0.913 562 D HN 0.082 nan 8.370 nan 0.000 0.523 563 V N 1.288 121.227 119.914 0.043 0.000 2.495 563 V HA 0.187 4.307 4.120 0.000 0.000 0.298 563 V C 0.109 176.083 176.094 -0.200 0.000 1.031 563 V CA -0.730 61.426 62.300 -0.241 0.000 0.871 563 V CB 1.965 33.315 31.823 -0.788 0.000 0.988 563 V HN 0.044 nan 8.190 nan 0.000 0.432 564 T N 2.094 116.545 114.554 -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 -0.643 61.398 62.100 -0.099 0.000 1.045 564 T CB 0.438 69.276 68.868 -0.050 0.000 0.902 564 T HN 0.678 nan 8.240 nan 0.000 0.500 565 E N 3.503 123.663 120.200 -0.066 0.000 2.227 565 E HA 0.354 4.705 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 55.563 56.400 -0.031 0.000 0.823 565 E CB 0.786 30.524 29.700 0.063 0.000 1.081 565 E HN 0.521 nan 8.360 nan 0.000 0.396 566 N N 1.130 119.827 118.700 -0.006 0.000 3.184 566 N HA 0.040 4.780 4.740 0.000 0.000 0.353 566 N C 0.713 176.236 175.510 0.020 0.000 1.441 566 N CA -0.534 52.518 53.050 0.003 0.000 0.723 566 N CB 0.487 38.969 38.487 -0.008 0.000 1.547 566 N HN 0.548 nan 8.380 nan 0.000 0.624 567 E N 0.010 120.221 120.200 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 0.561 119.275 118.700 0.023 0.000 2.244 568 N HA 0.022 4.762 4.740 0.000 0.000 0.189 568 N C 0.505 176.039 175.510 0.039 0.000 1.047 568 N CA 0.450 53.516 53.050 0.028 0.000 0.870 568 N CB -0.111 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 2.665 123.241 120.570 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 0.579 61.875 61.300 -0.007 0.000 1.370 569 I CB -0.019 37.906 38.000 -0.124 0.000 1.420 569 I HN 0.027 nan 8.210 nan 0.000 0.540 570 Q N 7.337 127.263 119.800 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 -2.012 53.952 55.803 0.269 0.000 0.816 570 Q CB 2.282 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 -0.053 nan 4.420 nan 0.000 0.266 571 P C -0.572 176.744 177.300 0.027 0.000 1.195 571 P CA -0.148 62.831 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 2.816 123.051 120.300 -0.108 0.000 2.712 572 Y HA -0.084 4.466 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 58.564 58.100 -0.020 0.000 1.499 572 Y CB -0.191 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 1.785 116.110 114.554 -0.382 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 -0.433 0.000 1.039 573 T CA 1.021 62.906 62.100 -0.357 0.000 1.142 573 T CB -0.559 68.174 68.868 -0.225 0.000 0.866 573 T HN 0.828 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 0.489 4.449 3.960 0.000 0.000 0.293 574 G HA3 0.489 4.449 3.960 0.000 0.000 0.293 574 G C -1.395 173.451 174.900 -0.090 0.000 1.399 574 G CA -0.959 43.950 45.100 -0.319 0.000 0.890 574 G HN 0.216 nan 8.290 nan 0.000 0.485 575 N N 0.005 118.711 118.700 0.010 0.000 2.353 575 N HA 0.189 4.929 4.740 0.000 0.000 0.248 575 N C -0.126 175.458 175.510 0.125 0.000 1.240 575 N CA 0.892 53.965 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 0.857 121.388 120.400 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 40.043 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 -1.592 174.170 175.800 -0.063 0.000 1.053 577 F CA -1.202 56.782 58.000 -0.027 0.000 0.825 577 F CB 0.084 39.051 39.000 -0.056 0.000 1.651 577 F HN -0.292 nan 8.300 nan 0.000 0.485 578 N N 1.594 120.274 118.700 -0.032 0.000 2.457 578 N HA 0.356 5.096 4.740 0.000 0.000 0.250 578 N C -1.324 174.074 175.510 -0.187 0.000 0.982 578 N CA -0.684 52.279 53.050 -0.146 0.000 0.941 578 N CB 1.511 39.988 38.487 -0.016 0.000 1.120 578 N HN 0.494 nan 8.380 nan 0.000 0.505 579 K N 1.173 121.380 120.400 -0.321 0.000 2.098 579 K HA 0.449 4.769 4.320 0.000 0.000 0.261 579 K C 0.062 176.664 176.600 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 -0.067 0.000 1.039 579 K HN 0.273 nan 8.250 nan 0.000 0.455 580 L N -1.011 120.274 121.223 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 -1.102 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 1.976 124.799 122.820 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 0.119 52.155 52.037 -0.002 0.000 0.775 581 A CB -1.267 17.730 19.000 -0.005 0.000 1.036 581 A HN 0.845 nan 8.150 nan 0.000 0.510 582 N N 2.597 121.293 118.700 -0.007 0.000 3.259 582 N HA -0.011 4.729 4.740 0.000 0.000 0.308 582 N C 0.646 176.155 175.510 -0.002 0.000 1.334 582 N CA 0.295 53.336 53.050 -0.015 0.000 1.202 582 N CB -0.307 38.166 38.487 -0.024 0.000 1.485 582 N HN 0.486 nan 8.380 nan 0.000 0.549 583 S N -1.120 114.582 115.700 0.004 0.000 2.500 583 S HA -0.097 4.373 4.470 0.000 0.000 0.239 583 S C 0.621 175.233 174.600 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 0.367 nan 8.310 nan 0.000 0.523 584 D N 0.346 120.763 120.400 0.029 0.000 2.398 584 D HA 0.275 4.915 4.640 0.000 0.000 0.210 584 D C 1.467 177.793 176.300 0.043 0.000 1.094 584 D CA 0.638 54.670 54.000 0.053 0.000 0.839 584 D CB 0.651 41.515 40.800 0.106 0.000 0.963 584 D HN 0.533 nan 8.370 nan 0.000 0.506 585 G N 1.946 110.755 108.800 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 0.545 175.434 174.900 -0.017 0.000 0.988 585 G CA 0.015 45.118 45.100 0.005 0.000 0.625 585 G HN 0.303 nan 8.290 nan 0.000 0.527 586 R N 0.776 121.250 120.500 -0.043 0.000 2.774 586 R HA 0.532 4.872 4.340 0.000 0.000 0.269 586 R C -0.075 176.127 176.300 -0.162 0.000 1.068 586 R CA 0.591 56.630 56.100 -0.101 0.000 1.180 586 R CB 0.420 30.597 30.300 -0.204 0.000 1.077 586 R HN 0.421 nan 8.270 nan 0.000 0.513 587 D N -0.119 120.158 120.400 -0.204 0.000 2.127 587 D HA 0.135 4.775 4.640 0.000 0.000 0.167 587 D C -1.594 174.531 176.300 -0.291 0.000 1.210 587 D CA -0.601 53.208 54.000 -0.320 0.000 0.976 587 D CB 0.353 41.068 40.800 -0.141 0.000 1.975 587 D HN 0.460 nan 8.370 nan 0.000 0.527 588 K N 3.040 123.169 120.400 -0.451 0.000 2.606 588 K HA 0.291 4.611 4.320 0.000 0.000 0.259 588 K C -1.592 174.739 176.600 -0.449 0.000 1.001 588 K CA -0.596 55.489 56.287 -0.336 0.000 0.881 588 K CB 1.238 33.614 32.500 -0.208 0.000 1.288 588 K HN 0.275 nan 8.250 nan 0.000 0.452 589 Y N 1.022 121.231 120.300 -0.152 0.000 2.528 589 Y HA 0.490 5.040 4.550 0.000 0.000 0.335 589 Y C -0.393 175.297 175.900 -0.349 0.000 1.093 589 Y CA -0.657 57.394 58.100 -0.081 0.000 1.134 589 Y CB 1.289 39.768 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 -0.510 175.375 175.900 -0.025 0.000 0.969 590 Y CA -1.388 56.749 58.100 0.062 0.000 1.052 590 Y CB 1.552 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 5.067 125.031 119.914 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 0.462 62.722 62.300 -0.065 0.000 1.095 591 V CB 0.431 32.198 31.823 -0.094 0.000 0.952 591 V HN 0.793 nan 8.190 nan 0.000 0.485 592 I N 1.166 121.715 120.570 -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 0.707 nan 8.210 nan 0.000 0.531 593 G N 1.502 110.337 108.800 0.059 0.000 2.452 593 G HA2 0.470 4.430 3.960 0.000 0.000 0.224 593 G HA3 0.470 4.430 3.960 0.000 0.000 0.224 593 G C -1.937 173.001 174.900 0.064 0.000 1.208 593 G CA -0.025 45.157 45.100 0.137 0.000 0.946 593 G HN 0.510 nan 8.290 nan 0.000 0.481 594 E N -1.289 118.960 120.200 0.082 0.000 2.396 594 E HA 0.509 4.859 4.350 0.000 0.000 0.280 594 E C -1.685 174.901 176.600 -0.024 0.000 1.065 594 E CA -1.031 55.369 56.400 -0.001 0.000 0.831 594 E CB 1.512 31.206 29.700 -0.010 0.000 1.272 594 E HN 0.673 nan 8.360 nan 0.000 0.443 595 I N 0.214 120.701 120.570 -0.140 0.000 2.359 595 I HA 0.343 4.513 4.170 0.000 0.000 0.294 595 I C -0.093 175.865 176.117 -0.265 0.000 0.987 595 I CA -0.541 60.607 61.300 -0.253 0.000 1.225 595 I CB 1.078 38.716 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 -0.317 52.691 53.050 -0.070 0.000 0.937 596 N CB 0.466 38.943 38.487 -0.015 0.000 1.163 596 N HN 0.563 nan 8.380 nan 0.000 0.509 597 Y N 3.732 124.060 120.300 0.047 0.000 2.114 597 Y HA -0.066 4.484 4.550 0.000 0.000 0.284 597 Y C -0.728 175.199 175.900 0.044 0.000 1.143 597 Y CA 1.331 59.460 58.100 0.048 0.000 1.135 597 Y CB -1.191 37.291 38.460 0.037 0.000 0.980 597 Y HN 0.605 nan 8.280 nan 0.000 0.499 598 P HA -0.166 nan 4.420 nan 0.000 0.214 598 P C 1.359 178.708 177.300 0.082 0.000 1.162 598 P CA 2.370 65.539 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 -0.467 122.391 122.820 0.063 0.000 2.121 599 A HA -0.083 4.237 4.320 0.000 0.000 0.218 599 A C 0.620 178.230 177.584 0.043 0.000 1.154 599 A CA 1.148 53.208 52.037 0.038 0.000 0.679 599 A CB -1.533 17.479 19.000 0.020 0.000 0.795 599 A HN 0.260 nan 8.150 nan 0.000 0.458 600 D N -1.447 118.993 120.400 0.066 0.000 2.956 600 D HA -0.091 4.549 4.640 0.000 0.000 0.240 600 D C -0.331 176.000 176.300 0.051 0.000 1.141 600 D CA 1.004 55.056 54.000 0.086 0.000 0.820 600 D CB -1.718 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 -0.230 119.697 119.914 0.022 0.000 2.808 601 V HA 0.803 4.923 4.120 0.000 0.000 0.308 601 V C 0.129 176.227 176.094 0.005 0.000 1.099 601 V CA -0.958 61.346 62.300 0.005 0.000 0.920 601 V CB 2.209 34.028 31.823 -0.007 0.000 1.014 601 V HN 0.250 nan 8.190 nan 0.000 0.425 602 I N 4.819 125.401 120.570 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 1.955 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 7.159 127.446 120.300 -0.021 0.000 2.425 603 Y HA 0.686 5.236 4.550 0.000 0.000 0.344 603 Y C -1.285 174.650 175.900 0.059 0.000 0.969 603 Y CA -0.738 57.308 58.100 -0.091 0.000 1.052 603 Y CB 1.718 40.118 38.460 -0.099 0.000 1.215 603 Y HN 0.695 nan 8.280 nan 0.000 0.451 604 W N 5.423 126.286 121.300 -0.728 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 -1.101 55.884 57.345 -0.600 0.000 1.166 604 W CB 1.294 30.562 29.460 -0.320 0.000 1.469 604 W HN 0.505 nan 8.180 nan 0.000 0.579 605 N N 1.850 120.410 118.700 -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 1.302 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 1.337 121.559 120.570 -0.580 0.000 2.614 606 I HA -0.154 4.016 4.170 0.000 0.000 0.258 606 I C 2.120 178.041 176.117 -0.328 0.000 1.189 606 I CA 0.886 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 0.557 nan 8.210 nan 0.000 0.442 607 A N 0.973 123.549 122.820 -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 53.364 52.037 -0.035 0.000 0.680 607 A CB -0.446 18.594 19.000 0.066 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 1.096 177.671 176.600 -0.041 0.000 1.052 608 K CA 1.044 57.316 56.287 -0.025 0.000 0.948 608 K CB -0.381 32.117 32.500 -0.004 0.000 0.728 608 K HN 0.799 nan 8.250 nan 0.000 0.448 609 I N -1.393 119.134 120.570 -0.072 0.000 3.653 609 I HA 0.091 4.261 4.170 0.000 0.000 0.268 609 I C 0.318 176.397 176.117 -0.062 0.000 1.287 609 I CA -0.659 60.564 61.300 -0.128 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 1.180 119.840 118.700 -0.067 0.000 2.389 610 N HA 0.380 5.120 4.740 0.000 0.000 0.260 610 N C -0.744 174.825 175.510 0.098 0.000 1.191 610 N CA -0.106 52.955 53.050 0.019 0.000 0.885 610 N CB 0.499 38.983 38.487 -0.004 0.000 1.162 610 N HN 0.435 nan 8.380 nan 0.000 0.512 611 L N 1.112 122.437 121.223 0.170 0.000 2.305 611 L HA 0.308 4.648 4.340 0.000 0.000 0.281 611 L C 0.535 177.695 176.870 0.483 0.000 1.085 611 L CA -0.221 54.808 54.840 0.316 0.000 0.813 611 L CB 0.756 43.056 42.059 0.402 0.000 1.157 611 L HN -0.093 nan 8.230 nan 0.000 0.436 612 T N -0.215 114.545 114.554 0.345 0.000 2.889 612 T HA 0.077 4.427 4.350 0.000 0.000 0.291 612 T C 1.303 176.212 174.700 0.348 0.000 0.995 612 T CA -0.499 61.745 62.100 0.240 0.000 1.092 612 T CB 1.485 70.420 68.868 0.112 0.000 0.954 612 T HN 0.778 nan 8.240 nan 0.000 0.506 613 S N 1.662 117.408 115.700 0.076 0.000 2.440 613 S HA -0.202 4.268 4.470 0.000 0.000 0.240 613 S C 1.616 176.456 174.600 0.399 0.000 1.014 613 S CA 0.972 59.359 58.200 0.312 0.000 0.980 613 S CB -0.411 62.663 63.200 -0.210 0.000 0.775 613 S HN 0.684 nan 8.310 nan 0.000 0.499 614 E N 1.780 122.087 120.200 0.178 0.000 2.118 614 E HA -0.014 4.336 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 -0.268 120.158 120.400 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 -0.334 0.000 1.026 615 K CA 0.163 56.352 56.287 -0.163 0.000 1.063 615 K CB 0.007 32.465 32.500 -0.069 0.000 0.839 615 K HN 0.081 nan 8.250 nan 0.000 0.505 616 F N 0.522 120.637 119.950 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 4.240 4.350 0.000 0.000 0.195 617 E C 0.622 177.175 176.600 -0.077 0.000 0.991 617 E CA 1.168 57.576 56.400 0.014 0.000 0.810 617 E CB -0.247 29.473 29.700 0.034 0.000 0.742 617 E HN 0.378 nan 8.360 nan 0.000 0.466 618 V N -2.242 117.506 119.914 -0.277 0.000 3.403 618 V HA 0.173 4.293 4.120 0.000 0.000 0.305 618 V C 0.871 176.750 176.094 -0.357 0.000 1.060 618 V CA -0.748 61.332 62.300 -0.368 0.000 1.053 618 V CB 1.582 33.096 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 0.845 56.697 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 1.667 116.251 114.554 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 -0.464 61.682 62.100 0.076 0.000 1.060 620 T CB 0.294 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 0.663 121.316 120.570 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 2.322 40.490 38.000 0.281 0.000 1.265 621 I HN 0.394 nan 8.210 nan 0.000 0.463 622 E N 2.478 122.740 120.200 0.103 0.000 2.183 622 E HA 0.515 4.865 4.350 0.000 0.000 0.271 622 E C -1.476 175.031 176.600 -0.155 0.000 0.919 622 E CA -0.792 55.560 56.400 -0.081 0.000 0.781 622 E CB 2.915 32.515 29.700 -0.167 0.000 1.140 622 E HN 0.496 nan 8.360 nan 0.000 0.402 623 L N 3.369 124.461 121.223 -0.218 0.000 2.318 623 L HA 0.330 4.670 4.340 0.000 0.000 0.277 623 L C -1.651 175.161 176.870 -0.097 0.000 1.008 623 L CA -0.676 54.128 54.840 -0.060 0.000 0.846 623 L CB 0.223 42.349 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 -0.330 57.846 58.100 0.127 0.000 1.128 624 Y CB 1.861 40.360 38.460 0.066 0.000 1.200 624 Y HN 0.645 nan 8.280 nan 0.000 0.464 625 S N 0.307 116.105 115.700 0.163 0.000 2.564 625 S HA 0.633 5.103 4.470 0.000 0.000 0.274 625 S C -1.756 172.812 174.600 -0.053 0.000 1.124 625 S CA -1.218 56.977 58.200 -0.009 0.000 0.869 625 S CB 1.927 64.975 63.200 -0.254 0.000 1.105 625 S HN 0.582 nan 8.310 nan 0.000 0.472 626 D N 0.347 120.722 120.400 -0.043 0.000 2.278 626 D HA 0.691 5.331 4.640 0.000 0.000 0.245 626 D C -2.962 173.299 176.300 -0.065 0.000 1.052 626 D CA -1.782 52.193 54.000 -0.043 0.000 0.834 626 D CB 1.066 41.859 40.800 -0.013 0.000 1.194 626 D HN 0.250 nan 8.370 nan 0.000 0.481 627 P HA 0.154 nan 4.420 nan 0.000 0.274 627 P C 0.382 177.666 177.300 -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 -2.867 111.679 114.554 -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 2.473 122.875 120.400 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 0.925 41.696 40.800 -0.050 0.000 1.153 629 D HN -0.048 nan 8.370 nan 0.000 0.457 630 D N 0.703 121.085 120.400 -0.031 0.000 2.340 630 D HA 0.034 4.674 4.640 0.000 0.000 0.220 630 D C -0.269 175.985 176.300 -0.077 0.000 1.039 630 D CA 0.402 54.380 54.000 -0.037 0.000 0.866 630 D CB 0.577 41.358 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 -0.577 175.194 176.094 -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 -0.338 0.000 1.008 631 V HN -0.110 nan 8.190 nan 0.000 0.425 632 I N 4.770 125.141 120.570 -0.333 0.000 2.336 632 I HA 0.492 4.662 4.170 0.000 0.000 0.292 632 I C -0.567 175.341 176.117 -0.348 0.000 0.991 632 I CA -0.229 60.899 61.300 -0.285 0.000 1.227 632 I CB 1.013 38.994 38.000 -0.031 0.000 1.366 632 I HN 0.379 nan 8.210 nan 0.000 0.466 633 F N 3.428 123.418 119.950 0.065 0.000 2.420 633 F HA 0.415 4.942 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 1.511 40.531 39.000 0.034 0.000 1.128 633 F HN 0.497 nan 8.300 nan 0.000 0.475 634 T N 1.631 116.304 114.554 0.199 0.000 2.865 634 T HA 0.723 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 1.535 70.444 68.868 0.067 0.000 1.387 634 T HN 0.904 nan 8.240 nan 0.000 0.557 635 R N -0.955 119.573 120.500 0.047 0.000 4.247 635 R HA 0.162 4.502 4.340 0.000 0.000 0.109 635 R C -1.370 174.882 176.300 -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 0.659 120.937 120.400 -0.204 0.000 2.422 636 D HA 0.316 4.956 4.640 0.000 0.000 0.227 636 D C 0.406 176.232 176.300 -0.790 0.000 1.190 636 D CA 1.524 55.264 54.000 -0.433 0.000 0.905 636 D CB 0.822 41.353 40.800 -0.448 0.000 1.034 636 D HN 0.784 nan 8.370 nan 0.000 0.507 637 G N 2.202 110.646 108.800 -0.592 0.000 2.225 637 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 0.718 175.508 174.900 -0.183 0.000 0.988 637 G CA 0.163 44.985 45.100 -0.463 0.000 0.625 637 G HN 0.494 nan 8.290 nan 0.000 0.527 638 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 -0.003 58.127 58.200 -0.116 0.000 1.035 638 S CB 1.772 64.911 63.200 -0.102 0.000 0.962 638 S HN 1.104 nan 8.310 nan 0.000 0.512 639 L N 3.393 124.547 121.223 -0.116 0.000 2.614 639 L HA 0.515 4.855 4.340 0.000 0.000 0.264 639 L C -1.541 175.272 176.870 -0.095 0.000 0.940 639 L CA -0.086 54.670 54.840 -0.139 0.000 0.903 639 L CB 1.249 43.123 42.059 -0.307 0.000 1.306 639 L HN 0.638 nan 8.230 nan 0.000 0.410 640 I N 5.511 126.047 120.570 -0.058 0.000 2.322 640 I HA 0.436 4.606 4.170 0.000 0.000 0.292 640 I C -0.290 175.867 176.117 0.067 0.000 1.060 640 I CA -0.458 60.826 61.300 -0.028 0.000 1.309 640 I CB 1.381 39.377 38.000 -0.007 0.000 1.415 640 I HN 0.391 nan 8.210 nan 0.000 0.492 641 V N 8.022 127.924 119.914 -0.020 0.000 2.914 641 V HA 0.507 4.627 4.120 0.000 0.000 0.314 641 V C -1.522 174.517 176.094 -0.091 0.000 1.084 641 V CA -0.688 61.604 62.300 -0.014 0.000 0.963 641 V CB 2.587 34.318 31.823 -0.153 0.000 1.025 641 V HN 0.528 nan 8.190 nan 0.000 0.432 642 F N 4.509 124.174 119.950 -0.475 0.000 2.513 642 F HA 0.602 5.129 4.527 0.000 0.000 0.358 642 F C 0.026 175.639 175.800 -0.312 0.000 1.118 642 F CA -0.223 57.343 58.000 -0.723 0.000 1.037 642 F CB 1.201 39.129 39.000 -1.787 0.000 1.276 642 F HN 0.446 nan 8.300 nan 0.000 0.446 643 E N 4.972 124.863 120.200 -0.515 0.000 3.167 643 E HA 0.060 4.410 4.350 0.000 0.000 0.212 643 E C 0.286 176.553 176.600 -0.555 0.000 1.143 643 E CA -0.081 56.054 56.400 -0.442 0.000 1.002 643 E CB 0.888 30.454 29.700 -0.222 0.000 1.315 643 E HN 0.824 nan 8.360 nan 0.000 0.422 644 N N 2.129 120.310 118.700 -0.865 0.000 2.058 644 N HA -0.215 4.525 4.740 0.000 0.000 0.191 644 N C 1.312 176.625 175.510 -0.329 0.000 1.037 644 N CA 2.255 54.928 53.050 -0.629 0.000 0.848 644 N CB 0.245 38.382 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 1.632 177.832 176.300 -0.167 0.000 1.007 645 D CA 1.407 55.307 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 0.451 177.175 176.870 -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 -0.874 119.440 120.500 -0.309 0.000 2.568 647 R HA 0.214 4.554 4.340 0.000 0.000 0.232 647 R C -2.341 173.715 176.300 -0.408 0.000 1.412 647 R CA -0.951 54.881 56.100 -0.447 0.000 1.492 647 R CB 0.040 30.063 30.300 -0.461 0.000 1.441 647 R HN -0.102 nan 8.270 nan 0.000 0.768 648 P HA -0.126 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 0.797 63.773 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 -0.914 118.727 119.800 -0.265 0.000 2.325 649 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 649 Q C 0.509 176.489 176.000 -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 0.793 121.063 120.300 -0.048 0.000 2.883 650 Y HA 0.515 5.065 4.550 0.000 0.000 0.385 650 Y C -0.317 175.623 175.900 0.066 0.000 1.067 650 Y CA -0.904 57.205 58.100 0.015 0.000 1.682 650 Y CB 0.487 38.945 38.460 -0.004 0.000 1.606 650 Y HN 0.062 nan 8.280 nan 0.000 0.508 651 L N 1.564 122.904 121.223 0.196 0.000 3.992 651 L HA 0.140 4.480 4.340 0.000 0.000 0.266 651 L C -1.142 175.792 176.870 0.107 0.000 1.014 651 L CA -0.272 54.674 54.840 0.176 0.000 1.217 651 L CB 1.593 43.784 42.059 0.220 0.000 1.997 651 L HN 0.187 nan 8.230 nan 0.000 0.604 652 T N 2.864 117.475 114.554 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 1.217 70.113 68.868 0.047 0.000 0.948 652 T HN 0.375 nan 8.240 nan 0.000 0.438 653 I N 3.722 124.329 120.570 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 60.656 61.300 0.062 0.000 1.195 653 I CB 1.110 39.145 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 -0.182 176.165 176.300 0.078 0.000 1.093 654 D CA -0.390 53.645 54.000 0.059 0.000 0.850 654 D CB 1.917 42.743 40.800 0.044 0.000 1.046 654 D HN 0.181 nan 8.370 nan 0.000 0.507 655 L N 1.419 122.707 121.223 0.107 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 54.874 54.840 0.176 0.000 0.809 655 L CB 0.428 42.660 42.059 0.288 0.000 1.155 655 L HN 0.329 nan 8.230 nan 0.000 0.473 656 E N 0.479 120.746 120.200 0.110 0.000 2.307 656 E HA 0.417 4.767 4.350 0.000 0.000 0.280 656 E C -2.783 173.614 176.600 -0.338 0.000 0.900 656 E CA -1.695 54.675 56.400 -0.051 0.000 0.790 656 E CB 2.314 31.989 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 -1.048 176.015 177.300 -0.394 0.000 1.258 657 P CA -0.701 61.939 63.100 -0.766 0.000 0.824 657 P CB 0.912 32.373 31.700 -0.398 0.000 1.038 658 I N 0.928 121.278 120.570 -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 1.621 39.532 38.000 -0.148 0.000 1.251 658 I HN 0.338 nan 8.210 nan 0.000 0.424 659 S N 5.212 120.867 115.700 -0.076 0.000 2.568 659 S HA 0.218 4.688 4.470 0.000 0.000 0.282 659 S C -0.013 174.563 174.600 -0.040 0.000 1.338 659 S CA -0.497 57.673 58.200 -0.049 0.000 1.045 659 S CB 0.481 63.658 63.200 -0.038 0.000 0.873 659 S HN 0.601 nan 8.310 nan 0.000 0.516 660 Q N 1.216 120.996 119.800 -0.034 0.000 2.443 660 Q HA 0.432 4.772 4.340 0.000 0.000 0.232 660 Q C -0.689 175.298 176.000 -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 0.621 nan 8.270 nan 0.000 0.519 661 L N 1.975 123.191 121.223 -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 -0.242 54.606 54.840 0.013 0.000 0.818 661 L CB 1.456 43.526 42.059 0.017 0.000 1.296 661 L HN 1.047 nan 8.230 nan 0.000 0.427 662 E N 2.955 123.195 120.200 0.067 0.000 0.768 662 E HA -0.290 4.060 4.350 0.000 0.000 0.365 662 E C -1.092 175.618 176.600 0.183 0.000 1.016 662 E CA 0.972 57.447 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 3.313 122.419 119.070 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 -0.191 55.902 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 3.495 122.552 119.070 -0.023 0.000 5.098 664 H HA 0.155 4.712 4.556 0.000 0.000 0.765 664 H C -1.160 173.969 175.328 -0.331 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