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_C DATA FIRST_RESID 340 DATA SEQUENCE VTATDYDTFV SERFGSIIQA VQTFTDSTKP GYAFIAAKPK SGLYLTTVQR DATA SEQUENCE EDIKNYLKDY NLAPITPSII SPNYLFIKTN LKVTYALNKL QESEQWLEGQ DATA SEQUENCE IIDKIDRYYT EDVEIFNSSF AKSKMLTYVD DADHSVIGSS ATIQMVREVQ DATA SEQUENCE NFYKTPEAGI KYNNQIKDRS MESNTFSFNS GRKVVNPDTG LEEDVLYDVR DATA SEQUENCE IVSTDRDSKG IGKVIIGPFA SGDVTENENI QPYTGNDFNK LANSDGRDKY DATA SEQUENCE YVIGEINYPA DVIYWNIAKI NLTSEKFEVQ TIELYSDPTD DVIFTRDGSL DATA SEQUENCE IVFENDLRPQ YLTIDLEPIS QLEHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 340 V HA 0.000 nan 4.120 nan 0.000 0.244 340 V C 0.000 176.508 176.094 0.690 0.000 1.182 340 V CA 0.000 62.669 62.300 0.614 0.000 1.235 340 V CB 0.000 31.968 31.823 0.241 0.000 1.184 341 T N -1.673 112.895 114.554 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 0.756 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 3.467 125.941 122.820 -0.577 0.000 1.933 342 A HA 0.040 4.360 4.320 0.000 0.000 0.218 342 A C 2.571 180.033 177.584 -0.204 0.000 1.175 342 A CA 2.637 54.335 52.037 -0.566 0.000 0.628 342 A CB -1.204 17.603 19.000 -0.321 0.000 0.814 342 A HN 1.383 nan 8.150 nan 0.000 0.444 343 T N -0.579 113.921 114.554 -0.089 0.000 2.746 343 T HA -0.145 4.205 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 1.772 63.883 62.100 0.017 0.000 1.142 343 T CB -0.472 68.409 68.868 0.021 0.000 0.866 343 T HN 0.465 nan 8.240 nan 0.000 0.444 344 D N -0.202 120.312 120.400 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 0.459 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 1.386 121.728 120.300 0.069 0.000 2.224 345 Y HA -0.092 4.458 4.550 0.000 0.000 0.289 345 Y C 2.121 178.083 175.900 0.103 0.000 1.146 345 Y CA 0.320 58.457 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 -0.390 120.144 120.400 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 -0.676 40.161 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 1.948 176.762 174.700 0.191 0.000 1.074 347 T CA 1.086 63.277 62.100 0.152 0.000 1.176 347 T CB -1.185 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 -0.359 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 -2.776 117.350 119.914 0.354 0.000 3.125 349 V HA -0.061 4.059 4.120 0.000 0.000 0.249 349 V C 1.795 178.065 176.094 0.292 0.000 1.113 349 V CA 1.291 63.823 62.300 0.386 0.000 1.106 349 V CB 0.094 32.039 31.823 0.204 0.000 0.768 349 V HN 0.112 nan 8.190 nan 0.000 0.468 350 S N -0.056 115.755 115.700 0.185 0.000 2.727 350 S HA -0.001 4.469 4.470 0.000 0.000 0.226 350 S C 1.310 175.975 174.600 0.109 0.000 0.963 350 S CA 0.741 59.025 58.200 0.140 0.000 0.950 350 S CB -0.243 63.022 63.200 0.108 0.000 0.779 350 S HN 0.698 nan 8.310 nan 0.000 0.532 351 E N -0.185 120.082 120.200 0.111 0.000 3.635 351 E HA 0.223 4.573 4.350 0.000 0.000 0.183 351 E C 1.535 178.141 176.600 0.010 0.000 1.263 351 E CA -0.539 55.877 56.400 0.027 0.000 1.427 351 E CB -0.058 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 -0.013 0.000 2.261 352 R HA -0.074 4.266 4.340 0.000 0.000 0.236 352 R C 1.099 177.148 176.300 -0.418 0.000 1.141 352 R CA 1.330 57.312 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 -2.290 117.731 119.950 0.117 0.000 2.784 353 F HA 0.259 4.786 4.527 0.000 0.000 0.316 353 F C 1.618 177.486 175.800 0.113 0.000 1.026 353 F CA -0.030 58.066 58.000 0.161 0.000 1.188 353 F CB -0.346 38.850 39.000 0.326 0.000 0.999 353 F HN -0.081 nan 8.300 nan 0.000 0.605 354 G N 1.237 110.188 108.800 0.251 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 0.927 175.902 174.900 0.125 0.000 0.614 354 G CA 1.362 46.557 45.100 0.158 0.000 1.967 354 G HN 0.445 nan 8.290 nan 0.000 0.559 355 S N 0.087 115.881 115.700 0.156 0.000 3.552 355 S HA 0.096 4.566 4.470 0.000 0.000 0.251 355 S C 1.494 176.169 174.600 0.124 0.000 1.119 355 S CA 0.444 58.715 58.200 0.118 0.000 0.830 355 S CB 0.101 63.365 63.200 0.107 0.000 0.946 355 S HN 0.741 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 -0.813 175.395 176.117 0.151 0.000 1.566 356 I CA -0.316 61.075 61.300 0.151 0.000 1.129 356 I CB -0.069 38.032 38.000 0.169 0.000 1.218 356 I HN 0.262 nan 8.210 nan 0.000 0.456 357 I N 1.323 121.979 120.570 0.143 0.000 2.533 357 I HA 0.232 4.402 4.170 0.000 0.000 0.290 357 I C 0.714 176.886 176.117 0.092 0.000 1.056 357 I CA -0.197 61.167 61.300 0.107 0.000 1.057 357 I CB 2.895 40.955 38.000 0.099 0.000 1.240 357 I HN 0.131 nan 8.210 nan 0.000 0.423 358 Q N 4.847 124.691 119.800 0.073 0.000 2.324 358 Q HA 0.355 4.695 4.340 0.000 0.000 0.207 358 Q C 0.118 176.168 176.000 0.083 0.000 0.928 358 Q CA 0.456 56.296 55.803 0.061 0.000 0.890 358 Q CB 0.857 29.612 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 -1.532 176.304 177.584 0.419 0.000 1.087 359 A CA -0.621 51.572 52.037 0.260 0.000 0.692 359 A CB 2.068 21.175 19.000 0.178 0.000 1.291 359 A HN 0.041 nan 8.150 nan 0.000 0.407 360 V N 0.629 120.756 119.914 0.354 0.000 2.686 360 V HA 0.588 4.708 4.120 0.000 0.000 0.306 360 V C -0.991 174.874 176.094 -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 33.564 31.823 0.011 0.000 1.004 360 V HN 0.804 nan 8.190 nan 0.000 0.424 361 Q N 2.022 121.343 119.800 -0.798 0.000 2.401 361 Q HA 0.416 4.756 4.340 0.000 0.000 0.260 361 Q C -0.550 175.324 176.000 -0.210 0.000 1.034 361 Q CA -0.137 55.248 55.803 -0.698 0.000 0.737 361 Q CB 1.958 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 5.367 119.833 114.554 -0.147 0.000 2.794 362 T HA 0.417 4.767 4.350 0.000 0.000 0.304 362 T C -0.128 174.515 174.700 -0.095 0.000 0.973 362 T CA -0.143 61.858 62.100 -0.165 0.000 0.972 362 T CB -0.598 68.155 68.868 -0.193 0.000 0.952 362 T HN 0.311 nan 8.240 nan 0.000 0.509 363 F N 0.487 120.376 119.950 -0.101 0.000 2.575 363 F HA 0.867 5.394 4.527 0.000 0.000 0.330 363 F C 0.106 175.927 175.800 0.035 0.000 1.056 363 F CA -1.228 56.739 58.000 -0.055 0.000 0.964 363 F CB 1.316 40.286 39.000 -0.051 0.000 1.258 363 F HN 0.244 nan 8.300 nan 0.000 0.484 364 T N 0.336 114.987 114.554 0.162 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 1.077 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 2.328 122.989 120.400 0.435 0.000 2.249 365 D HA 0.325 4.965 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 -0.228 53.984 54.000 0.353 0.000 0.854 365 D CB 1.333 42.378 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 0.567 58.814 58.200 0.078 0.000 0.944 366 S CB -0.013 63.215 63.200 0.046 0.000 0.762 366 S HN 0.492 nan 8.310 nan 0.000 0.526 367 T N 1.551 116.158 114.554 0.088 0.000 3.054 367 T HA 0.168 4.518 4.350 0.000 0.000 0.259 367 T C 0.402 175.169 174.700 0.112 0.000 1.092 367 T CA 0.517 62.661 62.100 0.072 0.000 1.121 367 T CB -0.022 68.875 68.868 0.047 0.000 0.912 367 T HN 0.430 nan 8.240 nan 0.000 0.489 368 K N 2.245 122.757 120.400 0.187 0.000 2.606 368 K HA 0.312 4.632 4.320 0.000 0.000 0.196 368 K C -2.898 173.831 176.600 0.215 0.000 1.048 368 K CA -1.677 54.771 56.287 0.267 0.000 1.017 368 K CB 1.682 34.450 32.500 0.446 0.000 1.413 368 K HN 0.121 nan 8.250 nan 0.000 0.568 369 P HA -0.063 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 32.216 31.700 -0.021 0.000 0.926 370 G N -0.993 107.710 108.800 -0.162 0.000 2.216 370 G HA2 -0.296 3.664 3.960 0.000 0.000 0.269 370 G HA3 -0.296 3.664 3.960 0.000 0.000 0.269 370 G C -0.265 174.391 174.900 -0.407 0.000 0.981 370 G CA 0.240 45.173 45.100 -0.278 0.000 0.658 370 G HN 0.516 nan 8.290 nan 0.000 0.539 371 Y N 0.529 120.679 120.300 -0.250 0.000 2.331 371 Y HA 0.562 5.113 4.550 0.000 0.000 0.338 371 Y C 0.511 175.989 175.900 -0.703 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 5.569 128.145 122.820 -0.407 0.000 2.256 372 A HA 0.605 4.925 4.320 0.000 0.000 0.317 372 A C -1.207 176.055 177.584 -0.535 0.000 1.318 372 A CA -0.459 51.333 52.037 -0.408 0.000 0.894 372 A CB -0.184 18.719 19.000 -0.161 0.000 1.165 372 A HN 0.712 nan 8.150 nan 0.000 0.525 373 F N 3.039 122.718 119.950 -0.453 0.000 2.394 373 F HA 0.471 4.998 4.527 0.000 0.000 0.340 373 F C 0.440 175.813 175.800 -0.712 0.000 1.105 373 F CA -0.565 57.037 58.000 -0.663 0.000 1.124 373 F CB 1.476 39.836 39.000 -1.066 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 -0.022 176.046 176.117 -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 4.905 127.717 122.820 -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 -0.174 51.900 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 2.515 125.400 122.820 0.109 0.000 2.476 376 A HA 0.568 4.888 4.320 0.000 0.000 0.280 376 A C -0.364 177.288 177.584 0.113 0.000 1.081 376 A CA -0.594 51.485 52.037 0.070 0.000 0.753 376 A CB 0.675 19.576 19.000 -0.165 0.000 1.248 376 A HN 0.877 nan 8.150 nan 0.000 0.424 377 K N 3.568 124.053 120.400 0.142 0.000 2.258 377 K HA 0.450 4.770 4.320 0.000 0.000 0.284 377 K C -1.975 174.661 176.600 0.060 0.000 1.051 377 K CA -1.858 54.472 56.287 0.071 0.000 0.923 377 K CB 1.025 33.504 32.500 -0.036 0.000 1.046 377 K HN 0.271 nan 8.250 nan 0.000 0.474 378 P HA -0.160 nan 4.420 nan 0.000 0.231 378 P C -0.445 176.887 177.300 0.054 0.000 1.158 378 P CA 0.795 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 -2.626 117.795 120.400 0.035 0.000 3.584 379 K HA -0.251 4.069 4.320 0.000 0.000 0.300 379 K C 0.629 177.240 176.600 0.019 0.000 1.285 379 K CA 1.591 57.895 56.287 0.029 0.000 1.008 379 K CB -1.628 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 -1.866 113.843 115.700 0.015 0.000 3.829 380 S HA 0.311 4.781 4.470 0.000 0.000 0.201 380 S C 0.918 175.506 174.600 -0.020 0.000 1.005 380 S CA -0.026 58.177 58.200 0.005 0.000 0.935 380 S CB 0.439 63.650 63.200 0.018 0.000 1.181 380 S HN 0.525 nan 8.310 nan 0.000 0.622 381 G N 0.926 109.716 108.800 -0.016 0.000 2.829 381 G HA2 0.570 4.530 3.960 0.000 0.000 0.173 381 G HA3 0.570 4.530 3.960 0.000 0.000 0.173 381 G C 0.407 175.243 174.900 -0.107 0.000 1.476 381 G CA -0.214 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 -1.902 119.223 121.223 -0.164 0.000 2.590 382 L HA 0.327 4.667 4.340 0.000 0.000 0.181 382 L C 0.018 176.726 176.870 -0.271 0.000 1.134 382 L CA 0.026 54.625 54.840 -0.402 0.000 0.850 382 L CB 0.058 41.659 42.059 -0.763 0.000 1.172 382 L HN 0.252 nan 8.230 nan 0.000 0.498 383 Y N 0.905 121.266 120.300 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 0.794 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 0.082 4.422 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 -0.081 54.875 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 0.902 nan 8.230 nan 0.000 0.452 385 T N 1.441 116.092 114.554 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 -0.525 68.406 68.868 0.105 0.000 1.648 385 T HN 0.970 nan 8.240 nan 0.000 0.569 386 T N 1.502 116.129 114.554 0.122 0.000 3.051 386 T HA 0.001 4.351 4.350 0.000 0.000 0.269 386 T C 1.944 176.658 174.700 0.025 0.000 1.127 386 T CA 1.445 63.587 62.100 0.069 0.000 1.107 386 T CB -0.316 68.613 68.868 0.100 0.000 0.898 386 T HN 0.936 nan 8.240 nan 0.000 0.517 387 V N -0.309 119.632 119.914 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 0.209 62.529 62.300 0.033 0.000 1.166 387 V CB -1.648 30.200 31.823 0.041 0.000 0.825 387 V HN 0.619 nan 8.190 nan 0.000 0.484 388 Q N 0.267 120.087 119.800 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 1.079 56.901 55.803 0.032 0.000 0.848 388 Q CB -2.156 26.589 28.738 0.013 0.000 1.123 388 Q HN 0.790 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 0.865 177.201 176.300 0.059 0.000 0.928 389 R CA 0.506 56.648 56.100 0.070 0.000 1.951 389 R CB -1.397 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 0.410 177.021 176.600 0.019 0.000 1.187 390 E CA 2.382 58.801 56.400 0.032 0.000 1.187 390 E CB -0.324 29.401 29.700 0.040 0.000 1.002 390 E HN 0.487 nan 8.360 nan 0.000 0.424 391 D N -0.728 119.702 120.400 0.050 0.000 2.995 391 D HA 0.046 4.686 4.640 0.000 0.000 0.289 391 D C 1.891 178.234 176.300 0.072 0.000 1.116 391 D CA 0.633 54.653 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 -0.942 119.761 120.570 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 1.141 62.603 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 0.219 56.533 56.287 0.046 0.000 0.967 393 K CB 0.124 32.647 32.500 0.038 0.000 0.950 393 K HN 0.156 nan 8.250 nan 0.000 0.512 394 N N 0.476 119.110 118.700 -0.111 0.000 2.166 394 N HA -0.141 4.599 4.740 0.000 0.000 0.186 394 N C 1.274 176.740 175.510 -0.075 0.000 1.019 394 N CA 1.478 54.442 53.050 -0.144 0.000 0.856 394 N CB -0.178 38.171 38.487 -0.231 0.000 0.993 394 N HN 0.290 nan 8.380 nan 0.000 0.426 395 Y N -0.091 120.245 120.300 0.060 0.000 2.263 395 Y HA 0.018 4.568 4.550 0.000 0.000 0.292 395 Y C 2.131 177.979 175.900 -0.087 0.000 1.130 395 Y CA 0.048 58.127 58.100 -0.035 0.000 1.179 395 Y CB -0.248 37.984 38.460 -0.380 0.000 0.998 395 Y HN -0.000 nan 8.280 nan 0.000 0.532 396 L N 1.056 122.318 121.223 0.065 0.000 2.021 396 L HA -0.271 4.069 4.340 0.000 0.000 0.215 396 L C 1.044 177.777 176.870 -0.229 0.000 1.074 396 L CA 1.952 56.778 54.840 -0.023 0.000 0.760 396 L CB -1.069 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 0.888 121.252 120.400 -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 -0.364 32.163 32.500 0.044 0.000 1.365 397 K HN 0.264 nan 8.250 nan 0.000 0.316 398 D N 0.337 120.476 120.400 -0.434 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 -0.071 0.000 1.056 399 Y CB 1.817 40.252 38.460 -0.042 0.000 1.210 399 Y HN 0.198 nan 8.280 nan 0.000 0.448 400 N N 1.572 120.288 118.700 0.027 0.000 3.189 400 N HA 0.373 5.113 4.740 0.000 0.000 0.204 400 N C -1.274 174.220 175.510 -0.027 0.000 1.231 400 N CA -0.250 52.778 53.050 -0.037 0.000 1.130 400 N CB 0.685 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 -1.193 119.988 121.223 -0.069 0.000 2.341 401 L HA 0.830 5.170 4.340 0.000 0.000 0.254 401 L C -1.629 175.211 176.870 -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 1.734 124.529 122.820 -0.042 0.000 2.435 402 A HA 0.112 4.432 4.320 0.000 0.000 0.686 402 A C -2.561 174.989 177.584 -0.055 0.000 0.138 402 A CA -0.005 52.010 52.037 -0.037 0.000 0.025 402 A CB -1.946 17.043 19.000 -0.019 0.000 3.974 402 A HN 0.761 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 0.916 63.965 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 -1.850 118.665 120.570 -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 60.514 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 4.077 118.566 114.554 -0.109 0.000 2.829 405 T HA 0.634 4.984 4.350 0.000 0.000 0.280 405 T C -2.676 172.075 174.700 0.086 0.000 0.999 405 T CA -1.943 60.169 62.100 0.019 0.000 0.983 405 T CB 1.712 70.595 68.868 0.024 0.000 0.968 405 T HN 0.522 nan 8.240 nan 0.000 0.446 406 P HA 0.314 nan 4.420 nan 0.000 0.272 406 P C -0.821 176.504 177.300 0.042 0.000 1.223 406 P CA -0.353 62.775 63.100 0.046 0.000 0.784 406 P CB 0.779 32.500 31.700 0.035 0.000 0.923 407 S N 1.938 117.612 115.700 -0.042 0.000 2.317 407 S HA 0.335 4.805 4.470 0.000 0.000 0.144 407 S C -0.511 174.126 174.600 0.062 0.000 1.660 407 S CA -0.532 57.672 58.200 0.006 0.000 1.273 407 S CB -0.999 62.168 63.200 -0.055 0.000 1.330 407 S HN 0.129 nan 8.310 nan 0.000 0.395 408 I N 5.131 125.721 120.570 0.033 0.000 2.691 408 I HA 0.125 4.295 4.170 0.000 0.000 0.288 408 I C 0.255 176.391 176.117 0.033 0.000 1.143 408 I CA 0.435 61.736 61.300 0.001 0.000 1.364 408 I CB -0.563 37.436 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 0.064 0.000 1.041 409 I CA -0.607 60.729 61.300 0.060 0.000 1.053 409 I CB 1.325 39.362 38.000 0.061 0.000 1.248 409 I HN 0.203 nan 8.210 nan 0.000 0.471 410 S N 2.448 118.214 115.700 0.110 0.000 2.586 410 S HA 0.532 5.002 4.470 0.000 0.000 0.274 410 S C -2.380 172.241 174.600 0.034 0.000 1.281 410 S CA -0.806 57.481 58.200 0.145 0.000 1.035 410 S CB 0.491 63.910 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 -0.524 176.436 177.300 -0.567 0.000 1.195 411 P CA -0.303 62.587 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 2.531 121.034 118.700 -0.328 0.000 2.402 412 N HA 0.032 4.772 4.740 0.000 0.000 0.259 412 N C -1.053 174.287 175.510 -0.284 0.000 1.167 412 N CA 0.081 52.991 53.050 -0.233 0.000 0.949 412 N CB -0.638 37.739 38.487 -0.184 0.000 1.212 412 N HN 0.267 nan 8.380 nan 0.000 0.493 413 Y N 2.528 122.782 120.300 -0.077 0.000 2.319 413 Y HA 0.228 4.778 4.550 0.000 0.000 0.328 413 Y C 0.794 176.531 175.900 -0.272 0.000 1.133 413 Y CA -0.463 57.479 58.100 -0.262 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 4.898 126.019 121.223 -0.170 0.000 2.275 414 L HA 0.402 4.742 4.340 0.000 0.000 0.288 414 L C -1.155 175.536 176.870 -0.298 0.000 1.046 414 L CA -0.434 54.337 54.840 -0.115 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 4.117 124.057 119.950 -0.016 0.000 2.470 415 F HA 0.468 4.995 4.527 0.000 0.000 0.329 415 F C 0.435 176.138 175.800 -0.163 0.000 1.072 415 F CA -0.711 57.220 58.000 -0.114 0.000 0.989 415 F CB 1.684 40.504 39.000 -0.300 0.000 1.193 415 F HN 0.147 nan 8.300 nan 0.000 0.481 416 I N 2.802 123.410 120.570 0.064 0.000 2.428 416 I HA 0.177 4.347 4.170 0.000 0.000 0.279 416 I C -0.136 176.007 176.117 0.045 0.000 1.040 416 I CA -0.765 60.514 61.300 -0.034 0.000 1.171 416 I CB 0.881 38.755 38.000 -0.210 0.000 1.312 416 I HN 0.414 nan 8.210 nan 0.000 0.470 417 K N 5.187 125.593 120.400 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 0.193 32.729 32.500 0.060 0.000 1.038 417 K HN 0.479 nan 8.250 nan 0.000 0.430 418 T N 3.568 118.207 114.554 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 0.137 0.000 1.019 418 T CB 0.487 69.473 68.868 0.197 0.000 0.923 418 T HN 0.260 nan 8.240 nan 0.000 0.468 419 N N 3.203 121.949 118.700 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 -0.552 52.533 53.050 0.059 0.000 1.030 419 N CB 0.169 38.674 38.487 0.031 0.000 1.305 419 N HN 0.422 nan 8.380 nan 0.000 0.509 420 L N 1.343 122.612 121.223 0.076 0.000 2.461 420 L HA 0.167 4.507 4.340 0.000 0.000 0.272 420 L C 0.362 177.266 176.870 0.057 0.000 1.197 420 L CA 0.599 55.481 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 0.260 nan 8.230 nan 0.000 0.477 421 K N 4.541 124.972 120.400 0.051 0.000 3.098 421 K HA 0.263 4.583 4.320 0.000 0.000 0.170 421 K C -1.068 175.563 176.600 0.052 0.000 1.106 421 K CA -0.466 55.850 56.287 0.048 0.000 0.864 421 K CB 0.670 33.190 32.500 0.034 0.000 1.047 421 K HN 0.320 nan 8.250 nan 0.000 0.609 422 V N 1.773 121.727 119.914 0.068 0.000 2.843 422 V HA 0.123 4.243 4.120 0.000 0.000 0.305 422 V C 0.921 177.086 176.094 0.117 0.000 1.065 422 V CA 0.271 62.621 62.300 0.084 0.000 1.116 422 V CB 1.121 32.997 31.823 0.090 0.000 0.968 422 V HN 0.698 nan 8.190 nan 0.000 0.487 423 T N 3.421 118.042 114.554 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 1.580 70.451 68.868 0.005 0.000 1.018 423 T HN 0.708 nan 8.240 nan 0.000 0.451 424 Y N 1.174 121.489 120.300 0.025 0.000 2.665 424 Y HA 0.883 5.434 4.550 0.000 0.000 0.336 424 Y C -0.565 175.352 175.900 0.030 0.000 1.085 424 Y CA -1.898 56.221 58.100 0.032 0.000 1.096 424 Y CB 0.861 39.351 38.460 0.051 0.000 1.301 424 Y HN 0.873 nan 8.280 nan 0.000 0.493 425 A N 2.120 125.032 122.820 0.153 0.000 2.276 425 A HA 0.419 4.739 4.320 0.000 0.000 0.300 425 A C 0.718 178.379 177.584 0.128 0.000 1.235 425 A CA -0.691 51.376 52.037 0.049 0.000 0.867 425 A CB -0.051 18.996 19.000 0.079 0.000 1.137 425 A HN 1.045 nan 8.150 nan 0.000 0.527 426 L N 2.001 123.215 121.223 -0.014 0.000 2.034 426 L HA -0.357 3.983 4.340 0.000 0.000 0.217 426 L C 2.438 179.383 176.870 0.124 0.000 1.077 426 L CA 2.607 57.489 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 -1.214 117.523 118.700 0.062 0.000 2.207 427 N HA -0.154 4.586 4.740 0.000 0.000 0.182 427 N C 1.561 177.102 175.510 0.051 0.000 1.020 427 N CA 0.526 53.596 53.050 0.034 0.000 0.858 427 N CB -0.226 38.245 38.487 -0.028 0.000 0.991 427 N HN 0.078 nan 8.380 nan 0.000 0.427 428 K N 0.347 120.799 120.400 0.087 0.000 2.360 428 K HA 0.003 4.323 4.320 0.000 0.000 0.201 428 K C 0.243 176.906 176.600 0.105 0.000 1.046 428 K CA 0.227 56.575 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 1.989 123.290 121.223 0.130 0.000 2.276 429 L HA 0.032 4.372 4.340 0.000 0.000 0.286 429 L C 0.978 177.860 176.870 0.020 0.000 1.061 429 L CA -0.162 54.734 54.840 0.093 0.000 0.807 429 L CB 1.114 43.245 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 0.044 175.921 176.000 -0.205 0.000 0.907 430 Q CA 0.461 56.187 55.803 -0.128 0.000 0.919 430 Q CB 0.626 29.256 28.738 -0.180 0.000 1.051 430 Q HN 0.609 nan 8.270 nan 0.000 0.538 431 E N 0.461 120.461 120.200 -0.332 0.000 2.254 431 E HA 0.301 4.651 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 -0.336 55.847 56.400 -0.361 0.000 0.893 431 E CB 1.330 30.483 29.700 -0.912 0.000 1.204 431 E HN -0.056 nan 8.360 nan 0.000 0.425 432 S N -0.326 115.402 115.700 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 0.047 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 -0.242 4.109 4.350 0.000 0.000 0.195 433 E C 2.049 178.681 176.600 0.053 0.000 0.992 433 E CA 1.510 57.928 56.400 0.031 0.000 0.804 433 E CB -0.123 29.619 29.700 0.071 0.000 0.741 433 E HN 0.700 nan 8.360 nan 0.000 0.458 434 Q N 0.282 120.135 119.800 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 1.908 57.760 55.803 0.081 0.000 0.844 434 Q CB -0.441 28.350 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 1.591 178.090 176.519 -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 0.897 122.105 121.223 -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 2.192 56.853 54.840 -0.299 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 1.184 57.520 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 1.360 176.074 174.900 -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 -0.455 119.097 119.800 -0.413 0.000 2.471 439 Q HA 0.210 4.550 4.340 0.000 0.000 0.241 439 Q C 2.392 178.260 176.000 -0.220 0.000 0.886 439 Q CA 0.349 55.883 55.803 -0.449 0.000 0.953 439 Q CB 0.023 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 -1.465 119.007 120.570 -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 1.170 62.431 61.300 -0.064 0.000 1.411 440 I CB -0.411 37.566 38.000 -0.038 0.000 1.082 440 I HN 0.205 nan 8.210 nan 0.000 0.420 441 I N 1.348 121.922 120.570 0.007 0.000 2.756 441 I HA -0.218 3.952 4.170 0.000 0.000 0.262 441 I C 1.516 177.691 176.117 0.097 0.000 1.225 441 I CA 1.511 62.869 61.300 0.096 0.000 1.472 441 I CB -0.474 37.623 38.000 0.162 0.000 1.094 441 I HN 0.191 nan 8.210 nan 0.000 0.454 442 D N 1.442 121.856 120.400 0.024 0.000 2.219 442 D HA -0.126 4.514 4.640 0.000 0.000 0.205 442 D C 2.019 178.354 176.300 0.058 0.000 0.970 442 D CA 0.876 54.895 54.000 0.032 0.000 0.851 442 D CB 0.053 40.840 40.800 -0.022 0.000 0.943 442 D HN 0.398 nan 8.370 nan 0.000 0.488 443 K N 0.405 120.838 120.400 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 0.024 56.381 56.287 0.118 0.000 0.960 443 K CB -0.461 32.118 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 1.608 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 0.442 120.800 120.400 -0.070 0.000 2.123 445 D HA -0.166 4.474 4.640 0.000 0.000 0.200 445 D C 2.399 178.741 176.300 0.070 0.000 0.976 445 D CA 0.795 54.853 54.000 0.096 0.000 0.831 445 D CB 0.002 40.945 40.800 0.238 0.000 0.974 445 D HN -0.019 nan 8.370 nan 0.000 0.469 446 R N -0.512 120.024 120.500 0.060 0.000 2.103 446 R HA -0.206 4.134 4.340 0.000 0.000 0.242 446 R C 2.098 178.364 176.300 -0.057 0.000 1.142 446 R CA 1.242 57.383 56.100 0.068 0.000 0.960 446 R CB -0.757 29.648 30.300 0.175 0.000 0.858 446 R HN 0.372 nan 8.270 nan 0.000 0.439 447 Y N 0.326 120.339 120.300 -0.479 0.000 2.060 447 Y HA -0.297 4.253 4.550 0.000 0.000 0.276 447 Y C 1.931 177.614 175.900 -0.363 0.000 1.127 447 Y CA 1.626 59.178 58.100 -0.914 0.000 1.104 447 Y CB -1.305 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 0.967 120.872 120.300 -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 3.372 61.170 58.100 -0.505 0.000 1.106 448 Y CB -1.227 37.129 38.460 -0.172 0.000 0.940 448 Y HN 0.404 nan 8.280 nan 0.000 0.494 449 T N -2.456 112.108 114.554 0.016 0.000 3.098 449 T HA -0.087 4.263 4.350 0.000 0.000 0.266 449 T C 1.298 175.975 174.700 -0.039 0.000 1.145 449 T CA 1.515 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 0.323 120.469 120.200 -0.090 0.000 2.256 450 E HA 0.035 4.385 4.350 0.000 0.000 0.198 450 E C 1.217 177.765 176.600 -0.086 0.000 0.908 450 E CA 0.609 56.979 56.400 -0.051 0.000 0.915 450 E CB 0.387 30.093 29.700 0.011 0.000 0.890 450 E HN 0.480 nan 8.360 nan 0.000 0.484 451 D N -0.269 120.003 120.400 -0.212 0.000 2.463 451 D HA 0.015 4.655 4.640 0.000 0.000 0.237 451 D C 1.828 177.971 176.300 -0.261 0.000 1.013 451 D CA 0.402 54.281 54.000 -0.202 0.000 0.910 451 D CB 0.484 41.193 40.800 -0.151 0.000 1.080 451 D HN -0.051 nan 8.370 nan 0.000 0.498 452 V N 0.962 120.620 119.914 -0.426 0.000 2.795 452 V HA 0.033 4.153 4.120 0.000 0.000 0.243 452 V C 0.679 176.690 176.094 -0.137 0.000 1.069 452 V CA 0.575 62.688 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 0.980 121.127 120.200 -0.088 0.000 1.972 453 E HA 0.379 4.729 4.350 0.000 0.000 0.292 453 E C -0.795 175.732 176.600 -0.122 0.000 1.193 453 E CA 0.110 56.480 56.400 -0.049 0.000 1.228 453 E CB 0.035 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 0.305 120.787 120.570 -0.148 0.000 3.102 454 I HA 0.249 4.419 4.170 0.000 0.000 0.310 454 I C -0.655 175.367 176.117 -0.157 0.000 1.246 454 I CA -1.033 60.171 61.300 -0.159 0.000 0.979 454 I CB 1.748 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 3.333 123.282 119.950 -0.002 0.000 2.443 455 F HA 0.236 4.763 4.527 0.000 0.000 0.353 455 F C 0.857 176.656 175.800 -0.002 0.000 1.101 455 F CA -0.250 57.744 58.000 -0.010 0.000 1.226 455 F CB 0.043 39.040 39.000 -0.004 0.000 1.140 455 F HN 0.391 nan 8.300 nan 0.000 0.557 456 N N 1.629 120.462 118.700 0.222 0.000 2.650 456 N HA -0.246 4.494 4.740 0.000 0.000 0.272 456 N C -0.534 175.040 175.510 0.107 0.000 1.058 456 N CA 0.837 53.962 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 -1.251 114.505 115.700 0.093 0.000 2.671 457 S HA 0.837 5.307 4.470 0.000 0.000 0.277 457 S C -0.748 173.897 174.600 0.074 0.000 1.165 457 S CA 0.165 58.403 58.200 0.063 0.000 0.822 457 S CB 1.753 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 0.894 116.624 115.700 0.049 0.000 2.685 458 S HA 0.827 5.297 4.470 0.000 0.000 0.282 458 S C -1.424 173.182 174.600 0.011 0.000 1.159 458 S CA -0.761 57.465 58.200 0.043 0.000 0.833 458 S CB 1.362 64.595 63.200 0.054 0.000 1.151 458 S HN 0.895 nan 8.310 nan 0.000 0.485 459 F N 0.589 120.438 119.950 -0.168 0.000 2.551 459 F HA 0.812 5.339 4.527 0.000 0.000 0.316 459 F C -0.782 174.952 175.800 -0.111 0.000 1.089 459 F CA -0.538 57.367 58.000 -0.160 0.000 0.915 459 F CB 1.736 40.600 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 -0.683 0.000 2.375 460 A HA 0.325 4.645 4.320 0.000 0.000 0.295 460 A C 0.463 177.575 177.584 -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 2.025 178.470 176.600 -0.259 0.000 1.049 461 K CA 2.360 58.525 56.287 -0.204 0.000 0.927 461 K CB -0.093 32.438 32.500 0.052 0.000 0.713 461 K HN 0.865 nan 8.250 nan 0.000 0.443 462 S N 0.378 115.952 115.700 -0.211 0.000 2.400 462 S HA -0.177 4.293 4.470 0.000 0.000 0.232 462 S C 1.985 176.433 174.600 -0.254 0.000 1.025 462 S CA 1.506 59.598 58.200 -0.180 0.000 0.993 462 S CB -0.173 62.948 63.200 -0.132 0.000 0.808 462 S HN 0.356 nan 8.310 nan 0.000 0.478 463 K N 0.695 120.862 120.400 -0.388 0.000 2.167 463 K HA 0.133 4.453 4.320 0.000 0.000 0.203 463 K C 2.383 178.575 176.600 -0.680 0.000 1.052 463 K CA 1.204 57.209 56.287 -0.471 0.000 0.956 463 K CB -0.202 31.996 32.500 -0.502 0.000 0.735 463 K HN 0.738 nan 8.250 nan 0.000 0.451 464 M N -0.566 118.508 119.600 -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 56.192 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 1.289 122.396 121.223 -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 1.686 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 -2.515 111.971 114.554 -0.112 0.000 2.737 466 T HA -0.246 4.104 4.350 0.000 0.000 0.265 466 T C 1.794 176.439 174.700 -0.091 0.000 1.038 466 T CA 1.122 63.155 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 1.041 121.224 120.300 -0.196 0.000 2.165 467 Y HA -0.061 4.489 4.550 0.000 0.000 0.286 467 Y C 2.914 178.763 175.900 -0.085 0.000 1.155 467 Y CA 1.170 59.194 58.100 -0.127 0.000 1.164 467 Y CB -0.528 37.860 38.460 -0.121 0.000 0.978 467 Y HN 0.078 nan 8.280 nan 0.000 0.513 468 V N 0.207 120.164 119.914 0.071 0.000 2.261 468 V HA -0.316 3.804 4.120 0.000 0.000 0.246 468 V C 1.709 177.806 176.094 0.005 0.000 1.047 468 V CA 2.233 64.551 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 0.376 nan 8.190 nan 0.000 0.446 469 D N -0.144 120.249 120.400 -0.013 0.000 2.228 469 D HA -0.154 4.486 4.640 0.000 0.000 0.203 469 D C 1.327 177.609 176.300 -0.030 0.000 0.988 469 D CA 1.296 55.283 54.000 -0.021 0.000 0.864 469 D CB -0.315 40.461 40.800 -0.040 0.000 0.928 469 D HN 0.463 nan 8.370 nan 0.000 0.469 470 D N -0.777 119.597 120.400 -0.045 0.000 3.168 470 D HA 0.308 4.948 4.640 0.000 0.000 0.255 470 D C 0.209 176.492 176.300 -0.029 0.000 1.314 470 D CA -0.232 53.732 54.000 -0.060 0.000 0.900 470 D CB -0.249 40.475 40.800 -0.128 0.000 1.072 470 D HN 0.018 nan 8.370 nan 0.000 0.487 471 A N 0.608 123.421 122.820 -0.012 0.000 2.551 471 A HA 0.360 4.680 4.320 0.000 0.000 0.252 471 A C 0.147 177.746 177.584 0.025 0.000 1.199 471 A CA -0.343 51.687 52.037 -0.012 0.000 0.972 471 A CB 0.660 19.632 19.000 -0.047 0.000 1.153 471 A HN 0.279 nan 8.150 nan 0.000 0.559 472 D N -3.623 116.809 120.400 0.053 0.000 2.725 472 D HA 0.235 4.875 4.640 0.000 0.000 0.292 472 D C -0.103 176.265 176.300 0.114 0.000 1.288 472 D CA -0.428 53.642 54.000 0.116 0.000 0.784 472 D CB 0.477 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 -0.044 119.066 119.070 0.066 0.000 2.555 473 H HA 0.387 4.943 4.556 0.000 0.000 0.269 473 H C -0.536 174.826 175.328 0.057 0.000 0.988 473 H CA 1.398 57.475 56.048 0.050 0.000 1.178 473 H CB 0.293 30.082 29.762 0.044 0.000 1.373 473 H HN 0.159 nan 8.280 nan 0.000 0.588 474 S N -0.962 114.827 115.700 0.148 0.000 2.720 474 S HA 0.102 4.572 4.470 0.000 0.000 0.318 474 S C -1.198 173.524 174.600 0.203 0.000 0.872 474 S CA -0.334 57.945 58.200 0.131 0.000 0.794 474 S CB -0.661 62.624 63.200 0.142 0.000 1.009 474 S HN 0.387 nan 8.310 nan 0.000 0.491 475 V N 5.566 125.611 119.914 0.220 0.000 5.702 475 V HA -0.213 3.907 4.120 0.000 0.000 0.268 475 V C 1.488 177.623 176.094 0.069 0.000 0.689 475 V CA 1.523 63.900 62.300 0.129 0.000 0.965 475 V CB -2.518 29.345 31.823 0.067 0.000 1.107 475 V HN 0.842 nan 8.190 nan 0.000 0.434 476 I N 0.810 121.421 120.570 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 63.111 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 -0.565 108.246 108.800 0.019 0.000 2.815 477 G HA2 0.595 4.555 3.960 0.000 0.000 0.305 477 G HA3 0.595 4.555 3.960 0.000 0.000 0.305 477 G C -1.426 173.485 174.900 0.018 0.000 1.277 477 G CA 0.187 45.291 45.100 0.007 0.000 0.795 477 G HN 0.260 nan 8.290 nan 0.000 0.528 478 S N -1.523 114.183 115.700 0.009 0.000 2.558 478 S HA 0.759 5.229 4.470 0.000 0.000 0.277 478 S C -0.942 173.664 174.600 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 1.100 nan 8.310 nan 0.000 0.454 479 S N 0.577 116.288 115.700 0.019 0.000 2.715 479 S HA 1.066 5.536 4.470 0.000 0.000 0.307 479 S C -0.444 174.173 174.600 0.028 0.000 1.119 479 S CA -0.388 57.822 58.200 0.017 0.000 0.937 479 S CB 1.535 64.743 63.200 0.015 0.000 1.150 479 S HN 1.789 nan 8.310 nan 0.000 0.521 480 A N 0.450 123.288 122.820 0.030 0.000 2.608 480 A HA 0.777 5.097 4.320 0.000 0.000 0.292 480 A C -1.355 176.254 177.584 0.042 0.000 1.066 480 A CA -0.702 51.363 52.037 0.047 0.000 0.676 480 A CB 1.411 20.450 19.000 0.064 0.000 1.277 480 A HN 0.583 nan 8.150 nan 0.000 0.413 481 T N 1.871 116.454 114.554 0.048 0.000 3.355 481 T HA 0.526 4.876 4.350 0.000 0.000 0.324 481 T C -0.470 174.255 174.700 0.042 0.000 0.932 481 T CA -0.039 62.082 62.100 0.034 0.000 1.032 481 T CB 0.151 69.030 68.868 0.018 0.000 1.027 481 T HN 1.128 nan 8.240 nan 0.000 0.456 482 I N 0.435 121.034 120.570 0.048 0.000 2.750 482 I HA 0.810 4.980 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 40.166 38.000 0.076 0.000 1.279 482 I HN 0.400 nan 8.210 nan 0.000 0.454 483 Q N 3.843 123.659 119.800 0.026 0.000 2.421 483 Q HA 0.558 4.898 4.340 0.000 0.000 0.280 483 Q C -1.417 174.613 176.000 0.050 0.000 1.085 483 Q CA -0.955 54.873 55.803 0.041 0.000 0.807 483 Q CB 3.168 31.957 28.738 0.084 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 -0.747 175.667 176.300 0.190 0.000 1.178 484 M CA -0.517 54.827 55.300 0.073 0.000 1.143 484 M CB 1.000 33.618 32.600 0.030 0.000 1.530 484 M HN 0.245 nan 8.290 nan 0.000 0.461 485 V N 2.561 122.561 119.914 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 1.840 33.498 31.823 -0.274 0.000 0.992 485 V HN 0.743 nan 8.190 nan 0.000 0.428 486 R N 2.148 122.676 120.500 0.046 0.000 2.393 486 R HA 0.500 4.840 4.340 0.000 0.000 0.315 486 R C -0.422 175.903 176.300 0.042 0.000 0.952 486 R CA -0.358 55.748 56.100 0.010 0.000 0.842 486 R CB 1.398 31.561 30.300 -0.228 0.000 1.163 486 R HN 0.803 nan 8.270 nan 0.000 0.450 487 E N 1.985 122.279 120.200 0.157 0.000 2.259 487 E HA 0.211 4.561 4.350 0.000 0.000 0.281 487 E C -0.838 175.825 176.600 0.106 0.000 1.037 487 E CA -0.337 56.152 56.400 0.147 0.000 0.854 487 E CB 1.432 31.275 29.700 0.237 0.000 1.051 487 E HN 0.184 nan 8.360 nan 0.000 0.409 488 V N 5.791 125.762 119.914 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 1.036 32.948 31.823 0.147 0.000 0.999 488 V HN 0.601 nan 8.190 nan 0.000 0.439 489 Q N 3.390 123.212 119.800 0.037 0.000 2.354 489 Q HA 0.238 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 0.377 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 0.624 119.362 118.700 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 -0.659 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 2.528 122.480 119.950 0.002 0.000 2.333 491 F HA -0.053 4.474 4.527 0.000 0.000 0.300 491 F C 1.875 177.772 175.800 0.162 0.000 1.083 491 F CA 0.909 58.949 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 -1.325 0.000 2.165 492 Y HA -0.055 4.495 4.550 0.000 0.000 0.286 492 Y C 0.849 176.498 175.900 -0.419 0.000 1.155 492 Y CA 1.672 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 -1.182 118.932 120.400 -0.476 0.000 2.557 493 K HA 0.379 4.699 4.320 0.000 0.000 0.261 493 K C -0.473 175.563 176.600 -0.940 0.000 0.932 493 K CA -0.335 55.453 56.287 -0.832 0.000 0.829 493 K CB 1.315 33.471 32.500 -0.572 0.000 1.358 493 K HN 0.003 nan 8.250 nan 0.000 0.430 494 T N -0.285 113.423 114.554 -1.411 0.000 2.748 494 T HA 0.293 4.643 4.350 0.000 0.000 0.304 494 T C -2.029 172.371 174.700 -0.501 0.000 1.041 494 T CA -0.909 60.601 62.100 -0.984 0.000 1.033 494 T CB 0.109 68.390 68.868 -0.978 0.000 0.995 494 T HN 0.404 nan 8.240 nan 0.000 0.536 495 P HA 0.086 nan 4.420 nan 0.000 0.271 495 P C 1.344 178.655 177.300 0.018 0.000 1.244 495 P CA -0.395 62.625 63.100 -0.133 0.000 0.793 495 P CB 0.392 32.017 31.700 -0.126 0.000 0.984 496 E N 1.007 121.221 120.200 0.023 0.000 2.108 496 E HA -0.275 4.075 4.350 0.000 0.000 0.203 496 E C 1.174 177.771 176.600 -0.005 0.000 1.022 496 E CA 2.339 58.761 56.400 0.037 0.000 0.823 496 E CB -1.357 28.343 29.700 -0.001 0.000 0.744 496 E HN 0.472 nan 8.360 nan 0.000 0.456 497 A N 1.302 124.111 122.820 -0.017 0.000 2.379 497 A HA 0.481 4.801 4.320 0.000 0.000 0.236 497 A C 0.949 178.518 177.584 -0.024 0.000 1.272 497 A CA 0.624 52.637 52.037 -0.040 0.000 0.886 497 A CB -0.263 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 -0.180 108.642 108.800 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 -0.182 44.930 45.100 0.019 0.000 0.868 498 G HN 1.570 nan 8.290 nan 0.000 0.553 499 I N -1.442 119.058 120.570 -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 -0.138 0.000 0.989 499 I CA -1.278 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 3.827 124.132 120.400 -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 33.937 32.500 -0.034 0.000 1.261 500 K HN 0.585 nan 8.250 nan 0.000 0.451 501 Y N 0.240 120.544 120.300 0.007 0.000 2.481 501 Y HA 0.065 4.615 4.550 0.000 0.000 0.258 501 Y C -0.161 175.752 175.900 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 0.369 119.162 118.700 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 1.330 39.917 38.487 0.166 0.000 1.521 503 N HN -0.022 nan 8.380 nan 0.000 0.497 504 Q N 1.600 121.469 119.800 0.115 0.000 2.257 504 Q HA 0.550 4.890 4.340 0.000 0.000 0.255 504 Q C -0.385 175.635 176.000 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 -1.178 119.419 120.570 0.046 0.000 3.217 505 I HA 0.620 4.790 4.170 0.000 0.000 0.308 505 I C -0.798 175.329 176.117 0.017 0.000 1.091 505 I CA -1.215 60.084 61.300 -0.002 0.000 1.013 505 I CB 1.838 39.809 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 0.324 4.645 4.320 0.000 0.000 0.248 506 K C -1.173 175.358 176.600 -0.113 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 -0.030 4.610 4.640 0.000 0.000 0.243 507 D C 0.423 176.728 176.300 0.008 0.000 1.160 507 D CA 0.933 54.816 54.000 -0.195 0.000 0.877 507 D CB 0.283 40.981 40.800 -0.170 0.000 1.150 507 D HN 0.560 nan 8.370 nan 0.000 0.494 508 R N 0.654 121.233 120.500 0.132 0.000 3.603 508 R HA -0.267 4.073 4.340 0.000 0.000 0.479 508 R C 1.674 178.040 176.300 0.110 0.000 0.745 508 R CA 1.114 57.293 56.100 0.132 0.000 1.476 508 R CB -1.896 28.462 30.300 0.096 0.000 2.147 508 R HN 0.441 nan 8.270 nan 0.000 0.447 509 S N 0.751 116.510 115.700 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 1.446 59.688 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 2.482 122.159 119.600 0.127 0.000 2.194 510 M HA 0.209 4.689 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 0.195 55.577 55.300 0.135 0.000 1.131 510 M CB 0.198 32.888 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 -1.549 175.151 176.600 0.167 0.000 0.953 511 E CA -0.979 55.482 56.400 0.101 0.000 0.778 511 E CB 1.239 30.990 29.700 0.086 0.000 1.220 511 E HN 0.619 nan 8.360 nan 0.000 0.431 512 S N 2.032 117.785 115.700 0.087 0.000 2.693 512 S HA 0.360 4.830 4.470 0.000 0.000 0.276 512 S C 0.415 175.115 174.600 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 0.434 119.275 118.700 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 -0.140 53.021 53.050 0.186 0.000 0.909 513 N CB -0.768 37.871 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 -0.735 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 -1.706 118.285 119.950 0.067 0.000 2.643 515 F HA 0.758 5.285 4.527 0.000 0.000 0.314 515 F C -0.382 175.500 175.800 0.136 0.000 1.096 515 F CA -1.432 56.608 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 1.438 117.379 115.700 0.401 0.000 2.537 516 S HA 0.468 4.938 4.470 0.000 0.000 0.275 516 S C -1.266 173.600 174.600 0.444 0.000 1.272 516 S CA -0.402 57.990 58.200 0.319 0.000 1.050 516 S CB 0.654 63.949 63.200 0.158 0.000 0.961 516 S HN 0.530 nan 8.310 nan 0.000 0.496 517 F N 4.590 124.690 119.950 0.250 0.000 2.403 517 F HA 0.435 4.962 4.527 0.000 0.000 0.355 517 F C -0.137 175.664 175.800 0.000 0.000 1.119 517 F CA -1.516 56.565 58.000 0.134 0.000 1.007 517 F CB 0.503 39.677 39.000 0.290 0.000 1.194 517 F HN 0.483 nan 8.300 nan 0.000 0.443 518 N N 4.373 122.703 118.700 -0.617 0.000 2.498 518 N HA 0.054 4.794 4.740 0.000 0.000 0.277 518 N C -0.417 174.480 175.510 -1.022 0.000 1.208 518 N CA 0.090 52.747 53.050 -0.656 0.000 1.029 518 N CB 0.171 38.449 38.487 -0.349 0.000 1.403 518 N HN 0.587 nan 8.380 nan 0.000 0.500 519 S N 1.578 116.626 115.700 -1.086 0.000 2.552 519 S HA 0.140 4.610 4.470 0.000 0.000 0.289 519 S C 1.663 176.032 174.600 -0.385 0.000 1.304 519 S CA -0.132 57.640 58.200 -0.713 0.000 1.063 519 S CB 0.986 63.914 63.200 -0.453 0.000 0.848 519 S HN 0.551 nan 8.310 nan 0.000 0.499 520 G N 3.249 111.919 108.800 -0.217 0.000 2.462 520 G HA2 -0.121 3.840 3.960 0.000 0.000 0.220 520 G HA3 -0.121 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 0.160 120.597 120.500 -0.105 0.000 2.801 521 R HA 0.371 4.711 4.340 0.000 0.000 0.273 521 R C 0.053 176.297 176.300 -0.092 0.000 1.080 521 R CA 0.144 56.198 56.100 -0.077 0.000 1.197 521 R CB 0.297 30.563 30.300 -0.056 0.000 1.109 521 R HN 0.188 nan 8.270 nan 0.000 0.535 522 K N 0.033 120.394 120.400 -0.064 0.000 2.464 522 K HA 0.590 4.910 4.320 0.000 0.000 0.253 522 K C -1.326 175.246 176.600 -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 34.528 32.500 -0.048 0.000 1.271 522 K HN 0.379 nan 8.250 nan 0.000 0.430 523 V N 1.014 120.900 119.914 -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 3.492 123.394 119.914 -0.020 0.000 2.876 524 V HA 0.781 4.901 4.120 0.000 0.000 0.312 524 V C -0.564 175.522 176.094 -0.013 0.000 1.085 524 V CA -0.610 61.680 62.300 -0.017 0.000 0.945 524 V CB 2.056 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 1.642 120.334 118.700 -0.012 0.000 3.046 525 N HA 0.529 5.269 4.740 0.000 0.000 0.243 525 N C -3.095 172.410 175.510 -0.008 0.000 1.452 525 N CA -1.173 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 1.243 64.340 63.100 -0.006 0.000 1.035 526 P CB -0.888 30.808 31.700 -0.006 0.000 1.909 527 D N -1.364 119.033 120.400 -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 -3.015 111.533 114.554 -0.010 0.000 3.075 528 T HA 0.537 4.887 4.350 0.000 0.000 0.251 528 T C 1.063 175.756 174.700 -0.013 0.000 0.979 528 T CA 1.367 63.461 62.100 -0.011 0.000 1.033 528 T CB 1.337 70.198 68.868 -0.012 0.000 1.104 528 T HN 0.962 nan 8.240 nan 0.000 0.473 529 G N 0.660 109.452 108.800 -0.014 0.000 2.278 529 G HA2 0.121 4.082 3.960 0.000 0.000 0.265 529 G HA3 0.121 4.082 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 44.868 45.100 -0.015 0.000 1.017 529 G HN 0.260 nan 8.290 nan 0.000 0.472 530 L N 0.105 121.315 121.223 -0.022 0.000 2.083 530 L HA 0.030 4.370 4.340 0.000 0.000 0.209 530 L C 1.413 178.262 176.870 -0.034 0.000 1.083 530 L CA 2.118 56.942 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 0.360 120.541 120.200 -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 -0.949 28.729 29.700 -0.037 0.000 1.298 531 E HN 0.577 nan 8.360 nan 0.000 0.400 532 E N -1.073 119.098 120.200 -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 1.340 121.677 120.400 -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 53.154 54.000 -0.143 0.000 0.834 533 D CB 1.239 41.937 40.800 -0.169 0.000 1.194 533 D HN 0.316 nan 8.370 nan 0.000 0.481 534 V N 2.055 121.850 119.914 -0.199 0.000 2.681 534 V HA -0.010 4.110 4.120 0.000 0.000 0.306 534 V C 0.372 176.237 176.094 -0.380 0.000 1.077 534 V CA 0.252 62.405 62.300 -0.245 0.000 1.224 534 V CB -0.409 31.269 31.823 -0.240 0.000 0.879 534 V HN 0.417 nan 8.190 nan 0.000 0.494 535 L N 6.673 127.706 121.223 -0.315 0.000 2.365 535 L HA 0.684 5.024 4.340 0.000 0.000 0.273 535 L C -0.635 176.113 176.870 -0.203 0.000 1.000 535 L CA -0.736 53.918 54.840 -0.310 0.000 0.819 535 L CB 1.642 43.618 42.059 -0.139 0.000 1.284 535 L HN 0.730 nan 8.230 nan 0.000 0.418 536 Y N -1.438 118.872 120.300 0.017 0.000 2.576 536 Y HA 0.551 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 -1.623 56.490 58.100 0.022 0.000 1.050 536 Y CB 1.487 39.954 38.460 0.010 0.000 1.280 536 Y HN 0.356 nan 8.280 nan 0.000 0.474 537 D N 1.743 122.263 120.400 0.199 0.000 2.343 537 D HA 0.375 5.015 4.640 0.000 0.000 0.255 537 D C -0.891 175.372 176.300 -0.061 0.000 1.187 537 D CA 0.232 54.274 54.000 0.070 0.000 0.875 537 D CB 1.840 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 -0.443 175.309 176.094 -0.571 0.000 1.117 538 V CA -0.623 61.498 62.300 -0.298 0.000 1.014 538 V CB 2.472 34.149 31.823 -0.243 0.000 1.057 538 V HN 0.777 nan 8.190 nan 0.000 0.438 539 R N 2.776 123.007 120.500 -0.448 0.000 2.741 539 R HA 0.631 4.971 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 -0.930 54.843 56.100 -0.545 0.000 0.880 539 R CB 1.452 31.534 30.300 -0.363 0.000 1.264 539 R HN 0.464 nan 8.270 nan 0.000 0.465 540 I N 1.726 122.149 120.570 -0.244 0.000 2.339 540 I HA 0.485 4.655 4.170 0.000 0.000 0.290 540 I C -0.687 175.305 176.117 -0.209 0.000 0.994 540 I CA -1.043 60.088 61.300 -0.282 0.000 1.191 540 I CB 1.918 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 4.481 124.277 119.914 -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 0.894 116.565 115.700 -0.049 0.000 2.690 542 S HA 0.799 5.269 4.470 0.000 0.000 0.291 542 S C -0.186 174.425 174.600 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 -1.340 113.228 114.554 0.024 0.000 2.950 543 T HA 0.462 4.812 4.350 0.000 0.000 0.288 543 T C -0.737 174.088 174.700 0.209 0.000 1.035 543 T CA -0.872 61.292 62.100 0.107 0.000 1.028 543 T CB 0.596 69.472 68.868 0.014 0.000 1.109 543 T HN 0.541 nan 8.240 nan 0.000 0.514 544 D N 1.899 122.409 120.400 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 1.322 121.897 120.500 0.125 0.000 2.543 545 R HA 0.103 4.443 4.340 0.000 0.000 0.277 545 R C 0.277 176.649 176.300 0.119 0.000 1.074 545 R CA -0.674 55.555 56.100 0.216 0.000 1.076 545 R CB 0.606 30.992 30.300 0.143 0.000 0.993 545 R HN 0.370 nan 8.270 nan 0.000 0.459 546 D N 2.212 122.688 120.400 0.127 0.000 2.414 546 D HA -0.067 4.573 4.640 0.000 0.000 0.259 546 D C 0.426 176.767 176.300 0.068 0.000 1.269 546 D CA -0.279 53.773 54.000 0.088 0.000 1.028 546 D CB 0.416 41.266 40.800 0.083 0.000 1.093 546 D HN 0.612 nan 8.370 nan 0.000 0.545 547 S N -1.561 114.171 115.700 0.052 0.000 2.584 547 S HA -0.140 4.330 4.470 0.000 0.000 0.240 547 S C 1.257 175.882 174.600 0.040 0.000 0.975 547 S CA 0.612 58.836 58.200 0.039 0.000 0.949 547 S CB -0.336 62.883 63.200 0.032 0.000 0.761 547 S HN 0.644 nan 8.310 nan 0.000 0.536 548 K N 0.568 120.999 120.400 0.052 0.000 2.447 548 K HA 0.301 4.621 4.320 0.000 0.000 0.205 548 K C 0.683 177.326 176.600 0.071 0.000 1.059 548 K CA 0.478 56.796 56.287 0.051 0.000 1.065 548 K CB 0.178 32.703 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 0.267 nan 8.290 nan 0.000 0.508 550 I N 0.676 121.373 120.570 0.212 0.000 2.560 550 I HA 0.506 4.676 4.170 0.000 0.000 0.283 550 I C 0.646 176.838 176.117 0.125 0.000 1.115 550 I CA -0.356 61.025 61.300 0.135 0.000 1.066 550 I CB 1.609 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 5.312 114.178 108.800 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 -0.596 174.277 174.900 -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 -0.741 119.590 120.400 -0.115 0.000 2.090 552 K HA 0.492 4.812 4.320 0.000 0.000 0.250 552 K C -0.601 175.880 176.600 -0.199 0.000 1.004 552 K CA -0.668 55.502 56.287 -0.195 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 3.630 123.445 119.914 -0.165 0.000 2.313 553 V HA 0.338 4.458 4.120 0.000 0.000 0.278 553 V C 0.193 176.147 176.094 -0.233 0.000 1.017 553 V CA -0.740 61.461 62.300 -0.165 0.000 0.823 553 V CB 0.414 32.215 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 -0.297 0.000 1.098 554 I CB 2.303 39.998 38.000 -0.509 0.000 1.279 554 I HN 0.524 nan 8.210 nan 0.000 0.454 555 I N 2.971 123.554 120.570 0.022 0.000 2.582 555 I HA 0.867 5.037 4.170 0.000 0.000 0.292 555 I C -0.303 176.105 176.117 0.486 0.000 1.066 555 I CA -0.040 61.357 61.300 0.163 0.000 1.053 555 I CB 1.773 39.868 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 44.496 45.100 0.117 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 -0.922 0.000 1.299 557 P CA -0.344 62.247 63.100 -0.849 0.000 0.766 557 P CB 0.614 31.891 31.700 -0.704 0.000 1.226 558 F N -2.044 117.645 119.950 -0.435 0.000 2.980 558 F HA 0.665 5.192 4.527 0.000 0.000 0.335 558 F C 0.105 175.837 175.800 -0.115 0.000 1.210 558 F CA -0.813 57.021 58.000 -0.276 0.000 0.986 558 F CB 0.233 39.252 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 19.619 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 0.133 0.000 0.958 560 S CA 0.507 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 0.982 109.873 108.800 0.153 0.000 2.452 561 G HA2 0.117 4.077 3.960 0.000 0.000 0.224 561 G HA3 0.117 4.077 3.960 0.000 0.000 0.224 561 G C -1.244 173.792 174.900 0.226 0.000 1.208 561 G CA -0.441 44.787 45.100 0.213 0.000 0.946 561 G HN 0.084 nan 8.290 nan 0.000 0.481 562 D N -0.209 120.401 120.400 0.350 0.000 2.340 562 D HA 0.259 4.899 4.640 0.000 0.000 0.220 562 D C 0.341 176.783 176.300 0.236 0.000 1.039 562 D CA 0.579 54.802 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 0.081 nan 8.370 nan 0.000 0.523 563 V N 1.288 121.228 119.914 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 -0.789 0.000 0.988 563 V HN 0.044 nan 8.190 nan 0.000 0.432 564 T N 2.096 116.547 114.554 -0.171 0.000 2.737 564 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 0.922 564 T CA -0.642 61.398 62.100 -0.099 0.000 1.079 564 T CB 0.438 69.276 68.868 -0.051 0.000 0.892 564 T HN 0.678 nan 8.240 nan 0.000 0.514 565 E N 3.504 123.664 120.200 -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 55.563 56.400 -0.031 0.000 0.823 565 E CB 0.787 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 1.132 119.829 118.700 -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 -0.534 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 1.139 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 0.560 119.274 118.700 0.023 0.000 2.244 568 N HA 0.022 4.762 4.740 0.000 0.000 0.189 568 N C 0.506 176.039 175.510 0.039 0.000 1.047 568 N CA 0.449 53.515 53.050 0.028 0.000 0.870 568 N CB -0.109 38.387 38.487 0.015 0.000 1.041 568 N HN 0.107 nan 8.380 nan 0.000 0.448 569 I N 2.665 123.242 120.570 0.011 0.000 2.680 569 I HA -0.063 4.107 4.170 0.000 0.000 0.286 569 I C 0.001 176.163 176.117 0.075 0.000 1.144 569 I CA 0.579 61.875 61.300 -0.007 0.000 1.370 569 I CB -0.018 37.907 38.000 -0.124 0.000 1.420 569 I HN 0.027 nan 8.210 nan 0.000 0.540 570 Q N 7.339 127.264 119.800 0.209 0.000 2.379 570 Q HA 0.446 4.786 4.340 0.000 0.000 0.278 570 Q C -2.542 173.672 176.000 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 -0.571 176.744 177.300 0.027 0.000 1.195 571 P CA -0.147 62.832 63.100 -0.201 0.000 0.768 571 P CB 0.130 31.707 31.700 -0.205 0.000 0.838 572 Y N 2.819 123.054 120.300 -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 58.563 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 1.785 116.110 114.554 -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 -0.434 0.000 1.039 573 T CA 1.021 62.907 62.100 -0.357 0.000 1.142 573 T CB -0.560 68.173 68.868 -0.225 0.000 0.866 573 T HN 0.829 nan 8.240 nan 0.000 0.444 574 G N 0.484 108.824 108.800 -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 -1.396 173.450 174.900 -0.090 0.000 1.399 574 G CA -0.958 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 0.004 118.710 118.700 0.010 0.000 2.353 575 N HA 0.190 4.930 4.740 0.000 0.000 0.248 575 N C -0.126 175.459 175.510 0.125 0.000 1.240 575 N CA 0.891 53.964 53.050 0.038 0.000 0.862 575 N CB 1.181 39.632 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 0.219 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 0.451 0.000 0.891 576 D CA -0.079 54.119 54.000 0.329 0.000 0.755 576 D CB -1.006 40.042 40.800 0.414 0.000 1.742 576 D HN 0.333 nan 8.370 nan 0.000 0.300 577 F N -1.695 118.262 119.950 0.011 0.000 3.737 577 F HA 0.523 5.050 4.527 0.000 0.000 0.327 577 F C -1.593 174.169 175.800 -0.063 0.000 1.053 577 F CA -1.202 56.782 58.000 -0.027 0.000 0.825 577 F CB 0.084 39.051 39.000 -0.056 0.000 1.651 577 F HN -0.292 nan 8.300 nan 0.000 0.485 578 N N 1.592 120.272 118.700 -0.033 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 39.991 38.487 -0.016 0.000 1.120 578 N HN 0.494 nan 8.380 nan 0.000 0.505 579 K N 1.172 121.379 120.400 -0.321 0.000 2.098 579 K HA 0.449 4.769 4.320 0.000 0.000 0.261 579 K C 0.061 176.663 176.600 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 -1.012 120.272 121.223 0.102 0.000 2.365 580 L HA 0.620 4.960 4.340 0.000 0.000 0.267 580 L C -0.101 176.787 176.870 0.030 0.000 1.033 580 L CA -1.103 53.762 54.840 0.043 0.000 0.802 580 L CB 0.033 42.106 42.059 0.025 0.000 1.267 580 L HN 0.673 nan 8.230 nan 0.000 0.457 581 A N 1.973 124.796 122.820 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 -1.265 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 2.596 121.292 118.700 -0.007 0.000 3.259 582 N HA -0.011 4.729 4.740 0.000 0.000 0.308 582 N C 0.646 176.155 175.510 -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 -1.120 114.582 115.700 0.004 0.000 2.500 583 S HA -0.097 4.373 4.470 0.000 0.000 0.239 583 S C 0.621 175.234 174.600 0.021 0.000 0.989 583 S CA 0.584 58.791 58.200 0.010 0.000 0.951 583 S CB 0.067 63.273 63.200 0.011 0.000 0.759 583 S HN 0.366 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 1.467 177.793 176.300 0.043 0.000 1.094 584 D CA 0.639 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 1.943 110.752 108.800 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 0.012 45.115 45.100 0.005 0.000 0.625 585 G HN 0.303 nan 8.290 nan 0.000 0.527 586 R N 0.779 121.254 120.500 -0.042 0.000 2.774 586 R HA 0.531 4.871 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 0.594 56.634 56.100 -0.101 0.000 1.180 586 R CB 0.419 30.596 30.300 -0.205 0.000 1.077 586 R HN 0.422 nan 8.270 nan 0.000 0.513 587 D N -0.118 120.159 120.400 -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 -0.141 0.000 1.975 587 D HN 0.460 nan 8.370 nan 0.000 0.527 588 K N 3.042 123.171 120.400 -0.452 0.000 2.606 588 K HA 0.291 4.611 4.320 0.000 0.000 0.259 588 K C -1.593 174.737 176.600 -0.450 0.000 1.001 588 K CA -0.596 55.490 56.287 -0.336 0.000 0.881 588 K CB 1.235 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 1.022 121.231 120.300 -0.152 0.000 2.528 589 Y HA 0.490 5.040 4.550 0.000 0.000 0.335 589 Y C -0.394 175.297 175.900 -0.349 0.000 1.093 589 Y CA -0.656 57.395 58.100 -0.081 0.000 1.134 589 Y CB 1.289 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 -0.308 120.123 120.300 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 1.549 39.975 38.460 -0.058 0.000 1.215 590 Y HN 0.207 nan 8.280 nan 0.000 0.451 591 V N 5.068 125.033 119.914 0.084 0.000 2.655 591 V HA 0.035 4.155 4.120 0.000 0.000 0.300 591 V C 0.687 176.776 176.094 -0.008 0.000 1.044 591 V CA 0.462 62.722 62.300 -0.065 0.000 1.095 591 V CB 0.430 32.196 31.823 -0.094 0.000 0.952 591 V HN 0.794 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 61.437 61.300 0.007 0.000 1.107 592 I CB 0.569 38.561 38.000 -0.012 0.000 1.345 592 I HN 0.708 nan 8.210 nan 0.000 0.531 593 G N 1.502 110.338 108.800 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 45.158 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 0.508 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 1.509 31.203 29.700 -0.010 0.000 1.272 594 E HN 0.674 nan 8.360 nan 0.000 0.443 595 I N 0.216 120.702 120.570 -0.140 0.000 2.359 595 I HA 0.343 4.513 4.170 0.000 0.000 0.294 595 I C -0.092 175.866 176.117 -0.265 0.000 0.987 595 I CA -0.540 60.608 61.300 -0.253 0.000 1.225 595 I CB 1.077 38.714 38.000 -0.604 0.000 1.366 595 I HN 0.542 nan 8.210 nan 0.000 0.466 596 N N 3.721 122.330 118.700 -0.152 0.000 2.469 596 N HA 0.207 4.947 4.740 0.000 0.000 0.239 596 N C 0.200 175.681 175.510 -0.048 0.000 1.053 596 N CA -0.318 52.690 53.050 -0.070 0.000 0.937 596 N CB 0.467 38.945 38.487 -0.015 0.000 1.163 596 N HN 0.563 nan 8.380 nan 0.000 0.509 597 Y N 3.734 124.062 120.300 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 1.332 59.461 58.100 0.048 0.000 1.135 597 Y CB -1.191 37.291 38.460 0.037 0.000 0.980 597 Y HN 0.605 nan 8.280 nan 0.000 0.499 598 P HA -0.165 nan 4.420 nan 0.000 0.214 598 P C 1.357 178.706 177.300 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 -0.471 122.387 122.820 0.063 0.000 2.121 599 A HA -0.082 4.238 4.320 0.000 0.000 0.218 599 A C 0.618 178.228 177.584 0.043 0.000 1.154 599 A CA 1.144 53.204 52.037 0.038 0.000 0.679 599 A CB -1.531 17.481 19.000 0.020 0.000 0.795 599 A HN 0.260 nan 8.150 nan 0.000 0.458 600 D N -1.442 118.998 120.400 0.066 0.000 2.956 600 D HA -0.091 4.549 4.640 0.000 0.000 0.240 600 D C -0.330 176.000 176.300 0.051 0.000 1.141 600 D CA 1.005 55.056 54.000 0.086 0.000 0.820 600 D CB -1.717 39.147 40.800 0.107 0.000 0.988 600 D HN 1.144 nan 8.370 nan 0.000 0.417 601 V N -0.230 119.697 119.914 0.022 0.000 2.808 601 V HA 0.804 4.924 4.120 0.000 0.000 0.308 601 V C 0.128 176.225 176.094 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 0.250 nan 8.190 nan 0.000 0.425 602 I N 4.815 125.397 120.570 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 -0.594 60.742 61.300 0.061 0.000 1.083 602 I CB 1.955 40.019 38.000 0.107 0.000 1.245 602 I HN 0.835 nan 8.210 nan 0.000 0.434 603 Y N 7.159 127.446 120.300 -0.021 0.000 2.425 603 Y HA 0.687 5.237 4.550 0.000 0.000 0.344 603 Y C -1.285 174.650 175.900 0.059 0.000 0.969 603 Y CA -0.738 57.307 58.100 -0.091 0.000 1.052 603 Y CB 1.719 40.119 38.460 -0.099 0.000 1.215 603 Y HN 0.695 nan 8.280 nan 0.000 0.451 604 W N 5.421 126.284 121.300 -0.729 0.000 3.042 604 W HA 0.678 5.338 4.660 0.000 0.000 0.342 604 W C -2.340 173.674 176.519 -0.841 0.000 1.240 604 W CA -1.100 55.885 57.345 -0.600 0.000 1.166 604 W CB 1.293 30.562 29.460 -0.319 0.000 1.469 604 W HN 0.506 nan 8.180 nan 0.000 0.579 605 N N 1.851 120.411 118.700 -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 -0.478 52.354 53.050 -0.365 0.000 0.882 605 N CB 1.302 39.646 38.487 -0.239 0.000 1.481 605 N HN 0.695 nan 8.380 nan 0.000 0.547 606 I N 1.336 121.558 120.570 -0.580 0.000 2.614 606 I HA -0.154 4.016 4.170 0.000 0.000 0.258 606 I C 2.120 178.041 176.117 -0.328 0.000 1.189 606 I CA 0.887 61.898 61.300 -0.481 0.000 1.462 606 I CB -0.008 37.624 38.000 -0.613 0.000 1.092 606 I HN 0.557 nan 8.210 nan 0.000 0.442 607 A N 0.974 123.550 122.820 -0.407 0.000 2.186 607 A HA -0.198 4.122 4.320 0.000 0.000 0.219 607 A C 2.240 179.808 177.584 -0.027 0.000 1.159 607 A CA 1.349 53.365 52.037 -0.035 0.000 0.680 607 A CB -0.446 18.594 19.000 0.067 0.000 0.787 607 A HN 0.390 nan 8.150 nan 0.000 0.467 608 K N -0.195 120.168 120.400 -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 1.045 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 -1.395 119.132 120.570 -0.072 0.000 3.653 609 I HA 0.091 4.261 4.170 0.000 0.000 0.268 609 I C 0.316 176.396 176.117 -0.062 0.000 1.287 609 I CA -0.660 60.563 61.300 -0.128 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 1.186 119.846 118.700 -0.067 0.000 2.389 610 N HA 0.380 5.120 4.740 0.000 0.000 0.260 610 N C -0.745 174.824 175.510 0.098 0.000 1.191 610 N CA -0.107 52.954 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 1.110 122.435 121.223 0.170 0.000 2.305 611 L HA 0.309 4.649 4.340 0.000 0.000 0.281 611 L C 0.536 177.696 176.870 0.483 0.000 1.085 611 L CA -0.221 54.808 54.840 0.316 0.000 0.813 611 L CB 0.756 43.056 42.059 0.401 0.000 1.157 611 L HN -0.093 nan 8.230 nan 0.000 0.436 612 T N -0.218 114.543 114.554 0.345 0.000 2.889 612 T HA 0.077 4.427 4.350 0.000 0.000 0.291 612 T C 1.302 176.212 174.700 0.348 0.000 0.995 612 T CA -0.500 61.744 62.100 0.240 0.000 1.092 612 T CB 1.486 70.421 68.868 0.112 0.000 0.954 612 T HN 0.778 nan 8.240 nan 0.000 0.506 613 S N 1.657 117.403 115.700 0.077 0.000 2.440 613 S HA -0.201 4.269 4.470 0.000 0.000 0.240 613 S C 1.616 176.455 174.600 0.399 0.000 1.014 613 S CA 0.969 59.357 58.200 0.313 0.000 0.980 613 S CB -0.410 62.664 63.200 -0.210 0.000 0.775 613 S HN 0.684 nan 8.310 nan 0.000 0.499 614 E N 1.782 122.089 120.200 0.179 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 0.077 0.000 0.992 614 E CA 0.971 57.434 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 -0.603 175.797 176.600 -0.333 0.000 1.026 615 K CA 0.165 56.354 56.287 -0.163 0.000 1.063 615 K CB 0.006 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 0.523 120.637 119.950 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 -1.105 56.988 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 0.945 121.201 120.200 0.094 0.000 2.160 617 E HA -0.109 4.241 4.350 0.000 0.000 0.195 617 E C 0.621 177.175 176.600 -0.077 0.000 0.991 617 E CA 1.164 57.572 56.400 0.014 0.000 0.810 617 E CB -0.246 29.474 29.700 0.034 0.000 0.742 617 E HN 0.378 nan 8.360 nan 0.000 0.466 618 V N -2.241 117.507 119.914 -0.276 0.000 3.403 618 V HA 0.173 4.293 4.120 0.000 0.000 0.305 618 V C 0.869 176.749 176.094 -0.357 0.000 1.060 618 V CA -0.749 61.331 62.300 -0.368 0.000 1.053 618 V CB 1.584 33.098 31.823 -0.515 0.000 1.198 618 V HN 0.081 nan 8.190 nan 0.000 0.447 619 Q N -0.592 119.117 119.800 -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 56.697 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 1.669 116.253 114.554 0.050 0.000 2.875 620 T HA 0.648 4.998 4.350 0.000 0.000 0.284 620 T C 0.055 174.802 174.700 0.078 0.000 0.995 620 T CA -0.463 61.682 62.100 0.076 0.000 1.060 620 T CB 0.292 69.188 68.868 0.046 0.000 0.967 620 T HN 0.247 nan 8.240 nan 0.000 0.476 621 I N 0.670 121.322 120.570 0.138 0.000 3.264 621 I HA 0.749 4.919 4.170 0.000 0.000 0.315 621 I C -1.041 175.158 176.117 0.136 0.000 1.154 621 I CA -1.218 60.185 61.300 0.171 0.000 0.962 621 I CB 2.320 40.489 38.000 0.281 0.000 1.265 621 I HN 0.393 nan 8.210 nan 0.000 0.463 622 E N 2.473 122.735 120.200 0.103 0.000 2.183 622 E HA 0.515 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 2.915 32.514 29.700 -0.168 0.000 1.140 622 E HN 0.495 nan 8.360 nan 0.000 0.402 623 L N 3.367 124.459 121.223 -0.218 0.000 2.318 623 L HA 0.330 4.670 4.340 0.000 0.000 0.277 623 L C -1.650 175.162 176.870 -0.097 0.000 1.008 623 L CA -0.676 54.128 54.840 -0.060 0.000 0.846 623 L CB 0.222 42.348 42.059 0.112 0.000 1.220 623 L HN 0.401 nan 8.230 nan 0.000 0.423 624 Y N 2.673 123.076 120.300 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 1.860 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 0.307 116.104 115.700 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 -1.218 56.977 58.200 -0.009 0.000 0.869 625 S CB 1.928 64.976 63.200 -0.254 0.000 1.105 625 S HN 0.582 nan 8.310 nan 0.000 0.472 626 D N 0.342 120.716 120.400 -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 0.250 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 0.590 32.264 31.700 -0.043 0.000 1.038 628 T N -2.868 111.679 114.554 -0.012 0.000 3.069 628 T HA 0.134 4.484 4.350 0.000 0.000 0.252 628 T C -0.230 174.474 174.700 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 2.473 122.874 120.400 0.002 0.000 2.312 629 D HA 0.245 4.885 4.640 0.000 0.000 0.252 629 D C 0.322 176.607 176.300 -0.026 0.000 1.150 629 D CA -0.420 53.573 54.000 -0.012 0.000 0.870 629 D CB 0.926 41.696 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 -0.269 175.984 176.300 -0.077 0.000 1.039 630 D CA 0.402 54.380 54.000 -0.037 0.000 0.866 630 D CB 0.577 41.359 40.800 -0.031 0.000 0.913 630 D HN 0.075 nan 8.370 nan 0.000 0.523 631 V N 2.136 121.963 119.914 -0.145 0.000 2.668 631 V HA 0.223 4.343 4.120 0.000 0.000 0.304 631 V C -0.578 175.193 176.094 -0.539 0.000 1.071 631 V CA -0.835 61.289 62.300 -0.293 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 -0.567 175.341 176.117 -0.348 0.000 0.991 632 I CA -0.229 60.899 61.300 -0.285 0.000 1.227 632 I CB 1.015 38.996 38.000 -0.032 0.000 1.366 632 I HN 0.379 nan 8.210 nan 0.000 0.466 633 F N 3.426 123.415 119.950 0.065 0.000 2.420 633 F HA 0.414 4.941 4.527 0.000 0.000 0.342 633 F C 1.175 176.994 175.800 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 0.496 nan 8.300 nan 0.000 0.475 634 T N 1.633 116.306 114.554 0.199 0.000 2.865 634 T HA 0.722 5.072 4.350 0.000 0.000 0.302 634 T C 0.256 175.019 174.700 0.105 0.000 1.078 634 T CA 0.127 62.290 62.100 0.106 0.000 0.942 634 T CB 1.533 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 -0.310 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 0.315 4.955 4.640 0.000 0.000 0.227 636 D C 0.404 176.231 176.300 -0.790 0.000 1.190 636 D CA 1.524 55.264 54.000 -0.433 0.000 0.905 636 D CB 0.822 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 2.200 110.645 108.800 -0.592 0.000 2.199 637 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 637 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 637 G C 0.717 175.507 174.900 -0.183 0.000 0.982 637 G CA 0.161 44.984 45.100 -0.463 0.000 0.632 637 G HN 0.494 nan 8.290 nan 0.000 0.529 638 S N -0.253 115.343 115.700 -0.172 0.000 2.586 638 S HA 0.759 5.229 4.470 0.000 0.000 0.274 638 S C -0.457 174.125 174.600 -0.029 0.000 1.281 638 S CA -0.004 58.127 58.200 -0.116 0.000 1.035 638 S CB 1.773 64.912 63.200 -0.102 0.000 0.962 638 S HN 1.103 nan 8.310 nan 0.000 0.512 639 L N 3.394 124.548 121.223 -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 -0.139 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 5.512 126.047 120.570 -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 -0.457 60.826 61.300 -0.028 0.000 1.309 640 I CB 1.379 39.375 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 -0.092 0.000 1.084 641 V CA -0.688 61.604 62.300 -0.014 0.000 0.963 641 V CB 2.588 34.319 31.823 -0.153 0.000 1.025 641 V HN 0.528 nan 8.190 nan 0.000 0.432 642 F N 4.510 124.175 119.950 -0.475 0.000 2.513 642 F HA 0.602 5.129 4.527 0.000 0.000 0.358 642 F C 0.028 175.641 175.800 -0.312 0.000 1.118 642 F CA -0.222 57.344 58.000 -0.723 0.000 1.037 642 F CB 1.200 39.128 39.000 -1.787 0.000 1.276 642 F HN 0.446 nan 8.300 nan 0.000 0.446 643 E N 4.971 124.862 120.200 -0.515 0.000 3.167 643 E HA 0.060 4.410 4.350 0.000 0.000 0.212 643 E C 0.288 176.555 176.600 -0.555 0.000 1.143 643 E CA -0.081 56.054 56.400 -0.443 0.000 1.002 643 E CB 0.887 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 2.129 120.310 118.700 -0.866 0.000 2.058 644 N HA -0.216 4.524 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 2.256 54.929 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 0.398 120.648 120.400 -0.251 0.000 2.191 645 D HA -0.254 4.386 4.640 0.000 0.000 0.190 645 D C 1.632 177.831 176.300 -0.167 0.000 1.007 645 D CA 1.410 55.309 54.000 -0.167 0.000 0.865 645 D CB -0.772 39.962 40.800 -0.111 0.000 0.929 645 D HN 0.428 nan 8.370 nan 0.000 0.447 646 L N -1.971 119.135 121.223 -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 -0.874 119.441 120.500 -0.309 0.000 2.568 647 R HA 0.214 4.554 4.340 0.000 0.000 0.232 647 R C -2.341 173.715 176.300 -0.407 0.000 1.412 647 R CA -0.952 54.880 56.100 -0.447 0.000 1.492 647 R CB 0.041 30.064 30.300 -0.461 0.000 1.441 647 R HN -0.102 nan 8.270 nan 0.000 0.768 648 P HA -0.125 nan 4.420 nan 0.000 0.220 648 P C 0.626 177.823 177.300 -0.172 0.000 1.152 648 P CA 0.794 63.771 63.100 -0.206 0.000 0.812 648 P CB 0.235 31.843 31.700 -0.153 0.000 0.792 649 Q N -0.913 118.728 119.800 -0.265 0.000 2.325 649 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 649 Q C 0.510 176.490 176.000 -0.032 0.000 0.988 649 Q CA 1.371 57.045 55.803 -0.214 0.000 0.887 649 Q CB -1.325 27.193 28.738 -0.367 0.000 0.915 649 Q HN 0.423 nan 8.270 nan 0.000 0.440 650 Y N 0.792 121.063 120.300 -0.048 0.000 2.883 650 Y HA 0.515 5.065 4.550 0.000 0.000 0.385 650 Y C -0.316 175.624 175.900 0.066 0.000 1.067 650 Y CA -0.904 57.205 58.100 0.015 0.000 1.682 650 Y CB 0.487 38.944 38.460 -0.004 0.000 1.606 650 Y HN 0.062 nan 8.280 nan 0.000 0.508 651 L N 1.560 122.900 121.223 0.196 0.000 3.992 651 L HA 0.140 4.480 4.340 0.000 0.000 0.266 651 L C -1.143 175.792 176.870 0.107 0.000 1.014 651 L CA -0.272 54.673 54.840 0.176 0.000 1.217 651 L CB 1.594 43.786 42.059 0.220 0.000 1.997 651 L HN 0.186 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 0.701 5.051 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 1.216 70.112 68.868 0.047 0.000 0.948 652 T HN 0.375 nan 8.240 nan 0.000 0.438 653 I N 3.723 124.331 120.570 0.063 0.000 2.328 653 I HA 0.325 4.495 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 -0.680 60.657 61.300 0.062 0.000 1.195 653 I CB 1.106 39.141 38.000 0.059 0.000 1.350 653 I HN 0.631 nan 8.210 nan 0.000 0.464 654 D N 8.081 128.515 120.400 0.058 0.000 2.412 654 D HA 0.373 5.013 4.640 0.000 0.000 0.224 654 D C -0.182 176.164 176.300 0.078 0.000 1.093 654 D CA -0.390 53.646 54.000 0.059 0.000 0.850 654 D CB 1.918 42.744 40.800 0.044 0.000 1.046 654 D HN 0.181 nan 8.370 nan 0.000 0.507 655 L N 1.422 122.709 121.223 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 -0.072 54.873 54.840 0.176 0.000 0.809 655 L CB 0.430 42.662 42.059 0.288 0.000 1.155 655 L HN 0.329 nan 8.230 nan 0.000 0.473 656 E N 0.484 120.750 120.200 0.110 0.000 2.307 656 E HA 0.418 4.768 4.350 0.000 0.000 0.280 656 E C -2.783 173.614 176.600 -0.338 0.000 0.900 656 E CA -1.696 54.674 56.400 -0.051 0.000 0.790 656 E CB 2.318 31.994 29.700 -0.040 0.000 1.261 656 E HN 0.252 nan 8.360 nan 0.000 0.405 657 P HA 0.408 nan 4.420 nan 0.000 0.284 657 P C -1.049 176.014 177.300 -0.395 0.000 1.258 657 P CA -0.701 61.938 63.100 -0.767 0.000 0.824 657 P CB 0.914 32.375 31.700 -0.398 0.000 1.038 658 I N 0.927 121.278 120.570 -0.366 0.000 2.545 658 I HA 0.238 4.408 4.170 0.000 0.000 0.292 658 I C 0.117 176.165 176.117 -0.115 0.000 1.040 658 I CA -0.854 60.335 61.300 -0.185 0.000 1.068 658 I CB 1.624 39.535 38.000 -0.148 0.000 1.251 658 I HN 0.338 nan 8.210 nan 0.000 0.424 659 S N 5.209 120.863 115.700 -0.076 0.000 2.568 659 S HA 0.219 4.689 4.470 0.000 0.000 0.282 659 S C -0.014 174.562 174.600 -0.040 0.000 1.338 659 S CA -0.498 57.672 58.200 -0.049 0.000 1.045 659 S CB 0.485 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 1.975 123.190 121.223 -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 43.525 42.059 0.017 0.000 1.296 661 L HN 1.047 nan 8.230 nan 0.000 0.427 662 E N 2.954 123.195 120.200 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 0.971 57.446 56.400 0.125 0.000 1.380 662 E CB -0.287 29.511 29.700 0.163 0.000 0.297 662 E HN 0.459 nan 8.360 nan 0.000 0.365 663 H N 3.315 122.421 119.070 0.061 0.000 2.716 663 H HA 0.340 4.896 4.556 0.000 0.000 0.260 663 H C -1.080 174.326 175.328 0.130 0.000 1.280 663 H CA -0.191 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 3.497 122.553 119.070 -0.023 0.000 5.098 664 H HA 0.155 4.711 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 55.770 56.048 -0.214 0.000 1.594 664 H CB 0.021 29.626 29.762 -0.261 0.000 3.640 664 H HN 0.874 nan 8.280 nan 0.000 0.592 665 H N 0.000 119.007 119.070 -0.106 0.000 2.539 665 H HA 0.000 4.556 4.556 0.000 0.000 0.296 665 H CA 0.000 55.981 56.048 -0.111 0.000 1.023 665 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 665 H HN 0.000 nan 8.280 nan 0.000 0.496