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_A 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 -1.671 112.897 114.554 0.023 0.000 0.547 341 T HA 0.129 4.479 4.350 0.000 0.000 0.773 341 T C 0.765 175.126 174.700 -0.564 0.000 0.992 341 T CA 0.757 62.753 62.100 -0.173 0.000 4.073 341 T CB -1.360 67.521 68.868 0.022 0.000 2.301 341 T HN 2.745 nan 8.240 nan 0.000 0.397 342 A N 3.468 125.941 122.820 -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 2.636 54.334 52.037 -0.566 0.000 0.628 342 A CB -1.204 17.604 19.000 -0.321 0.000 0.814 342 A HN 1.383 nan 8.150 nan 0.000 0.444 343 T N -0.580 113.921 114.554 -0.089 0.000 2.746 343 T HA -0.144 4.206 4.350 0.000 0.000 0.267 343 T C 1.650 176.421 174.700 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 68.409 68.868 0.021 0.000 0.866 343 T HN 0.465 nan 8.240 nan 0.000 0.444 344 D N -0.200 120.313 120.400 0.189 0.000 2.117 344 D HA -0.071 4.569 4.640 0.000 0.000 0.197 344 D C 1.896 178.471 176.300 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 1.389 121.730 120.300 0.069 0.000 2.224 345 Y HA -0.093 4.457 4.550 0.000 0.000 0.289 345 Y C 2.122 178.084 175.900 0.103 0.000 1.146 345 Y CA 0.323 58.459 58.100 0.060 0.000 1.182 345 Y CB -1.047 37.382 38.460 -0.052 0.000 0.983 345 Y HN -0.044 nan 8.280 nan 0.000 0.524 346 D N -0.390 120.145 120.400 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 2.243 56.322 54.000 0.131 0.000 0.833 346 D CB -0.677 40.160 40.800 0.062 0.000 0.954 346 D HN 0.469 nan 8.370 nan 0.000 0.455 347 T N -1.147 113.516 114.554 0.181 0.000 2.569 347 T HA -0.259 4.091 4.350 0.000 0.000 0.263 347 T C 1.948 176.763 174.700 0.191 0.000 1.074 347 T CA 1.089 63.280 62.100 0.152 0.000 1.176 347 T CB -1.185 67.761 68.868 0.131 0.000 0.863 347 T HN 0.065 nan 8.240 nan 0.000 0.410 348 F N 1.429 121.430 119.950 0.086 0.000 2.105 348 F HA -0.230 4.297 4.527 0.000 0.000 0.294 348 F C 2.355 178.235 175.800 0.132 0.000 1.054 348 F CA 1.959 60.004 58.000 0.074 0.000 1.276 348 F CB -0.358 38.661 39.000 0.031 0.000 1.021 348 F HN 0.096 nan 8.300 nan 0.000 0.493 349 V N -2.777 117.349 119.914 0.354 0.000 3.125 349 V HA -0.062 4.058 4.120 0.000 0.000 0.249 349 V C 1.797 178.066 176.094 0.292 0.000 1.113 349 V CA 1.292 63.824 62.300 0.386 0.000 1.106 349 V CB 0.093 32.038 31.823 0.204 0.000 0.768 349 V HN 0.112 nan 8.190 nan 0.000 0.468 350 S N -0.058 115.753 115.700 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 0.742 59.026 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 -0.183 120.084 120.200 0.111 0.000 3.635 351 E HA 0.223 4.573 4.350 0.000 0.000 0.183 351 E C 1.535 178.141 176.600 0.010 0.000 1.263 351 E CA -0.539 55.877 56.400 0.027 0.000 1.427 351 E CB -0.059 29.603 29.700 -0.064 0.000 1.724 351 E HN -0.032 nan 8.360 nan 0.000 0.520 352 R N 0.186 120.678 120.500 -0.013 0.000 2.261 352 R HA -0.074 4.266 4.340 0.000 0.000 0.236 352 R C 1.100 177.149 176.300 -0.417 0.000 1.141 352 R CA 1.330 57.312 56.100 -0.197 0.000 1.001 352 R CB -0.073 30.113 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 1.619 177.486 175.800 0.113 0.000 1.026 353 F CA -0.029 58.067 58.000 0.161 0.000 1.188 353 F CB -0.349 38.846 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 0.926 175.901 174.900 0.125 0.000 0.614 354 G CA 1.362 46.557 45.100 0.158 0.000 1.967 354 G HN 0.445 nan 8.290 nan 0.000 0.559 355 S N 0.086 115.880 115.700 0.156 0.000 3.552 355 S HA 0.096 4.566 4.470 0.000 0.000 0.251 355 S C 1.494 176.168 174.600 0.124 0.000 1.119 355 S CA 0.444 58.715 58.200 0.118 0.000 0.830 355 S CB 0.101 63.365 63.200 0.107 0.000 0.946 355 S HN 0.742 nan 8.310 nan 0.000 0.470 356 I N 0.552 121.225 120.570 0.171 0.000 3.762 356 I HA 0.560 4.730 4.170 0.000 0.000 0.333 356 I C -0.813 175.394 176.117 0.151 0.000 1.566 356 I CA -0.316 61.074 61.300 0.151 0.000 1.129 356 I CB -0.069 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 1.323 121.978 120.570 0.143 0.000 2.533 357 I HA 0.232 4.402 4.170 0.000 0.000 0.290 357 I C 0.715 176.887 176.117 0.092 0.000 1.056 357 I CA -0.197 61.167 61.300 0.107 0.000 1.057 357 I CB 2.896 40.955 38.000 0.099 0.000 1.240 357 I HN 0.131 nan 8.210 nan 0.000 0.423 358 Q N 4.846 124.690 119.800 0.073 0.000 2.324 358 Q HA 0.355 4.695 4.340 0.000 0.000 0.207 358 Q C 0.118 176.168 176.000 0.083 0.000 0.928 358 Q CA 0.457 56.296 55.803 0.061 0.000 0.890 358 Q CB 0.856 29.611 28.738 0.028 0.000 1.001 358 Q HN 0.769 nan 8.270 nan 0.000 0.517 359 A N -0.235 122.660 122.820 0.125 0.000 2.587 359 A HA 0.646 4.966 4.320 0.000 0.000 0.293 359 A C -1.532 176.303 177.584 0.418 0.000 1.087 359 A CA -0.621 51.572 52.037 0.260 0.000 0.692 359 A CB 2.067 21.174 19.000 0.178 0.000 1.291 359 A HN 0.041 nan 8.150 nan 0.000 0.407 360 V N 0.626 120.753 119.914 0.354 0.000 2.686 360 V HA 0.588 4.708 4.120 0.000 0.000 0.306 360 V C -0.992 174.874 176.094 -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 2.022 121.343 119.800 -0.798 0.000 2.401 361 Q HA 0.416 4.756 4.340 0.000 0.000 0.260 361 Q C -0.551 175.323 176.000 -0.211 0.000 1.034 361 Q CA -0.137 55.247 55.803 -0.698 0.000 0.737 361 Q CB 1.958 29.984 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 0.484 120.373 119.950 -0.101 0.000 2.575 363 F HA 0.867 5.394 4.527 0.000 0.000 0.330 363 F C 0.105 175.926 175.800 0.035 0.000 1.056 363 F CA -1.229 56.738 58.000 -0.055 0.000 0.964 363 F CB 1.316 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 0.161 0.000 2.841 364 T HA 0.335 4.685 4.350 0.000 0.000 0.283 364 T C -1.543 173.345 174.700 0.314 0.000 1.000 364 T CA -0.520 61.656 62.100 0.127 0.000 0.977 364 T CB 1.076 69.938 68.868 -0.009 0.000 0.979 364 T HN 0.828 nan 8.240 nan 0.000 0.446 365 D N 2.331 122.992 120.400 0.435 0.000 2.249 365 D HA 0.324 4.964 4.640 0.000 0.000 0.246 365 D C 1.435 177.861 176.300 0.210 0.000 1.114 365 D CA -0.228 53.984 54.000 0.353 0.000 0.854 365 D CB 1.331 42.376 40.800 0.409 0.000 1.132 365 D HN 0.530 nan 8.370 nan 0.000 0.461 366 S N 1.446 117.223 115.700 0.129 0.000 2.507 366 S HA -0.114 4.356 4.470 0.000 0.000 0.235 366 S C 1.613 176.256 174.600 0.070 0.000 0.988 366 S CA 0.566 58.813 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 1.550 116.157 114.554 0.088 0.000 3.054 367 T HA 0.169 4.519 4.350 0.000 0.000 0.259 367 T C 0.402 175.169 174.700 0.112 0.000 1.092 367 T CA 0.515 62.659 62.100 0.072 0.000 1.121 367 T CB -0.021 68.875 68.868 0.047 0.000 0.912 367 T HN 0.430 nan 8.240 nan 0.000 0.489 368 K N 2.247 122.759 120.400 0.187 0.000 2.606 368 K HA 0.312 4.632 4.320 0.000 0.000 0.196 368 K C -2.897 173.832 176.600 0.215 0.000 1.048 368 K CA -1.676 54.771 56.287 0.267 0.000 1.017 368 K CB 1.681 34.449 32.500 0.446 0.000 1.413 368 K HN 0.121 nan 8.250 nan 0.000 0.568 369 P HA -0.063 nan 4.420 nan 0.000 0.270 369 P C 0.979 178.211 177.300 -0.114 0.000 1.227 369 P CA 0.542 63.640 63.100 -0.004 0.000 0.788 369 P CB 0.528 32.215 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 -0.266 174.390 174.900 -0.408 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 0.525 120.675 120.300 -0.250 0.000 2.331 371 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 371 Y C 0.510 175.988 175.900 -0.704 0.000 0.976 371 Y CA -0.449 57.354 58.100 -0.495 0.000 1.137 371 Y CB 1.944 40.013 38.460 -0.651 0.000 1.172 371 Y HN 0.358 nan 8.280 nan 0.000 0.478 372 A N 5.566 128.142 122.820 -0.407 0.000 2.256 372 A HA 0.605 4.925 4.320 0.000 0.000 0.317 372 A C -1.207 176.056 177.584 -0.536 0.000 1.318 372 A CA -0.459 51.333 52.037 -0.408 0.000 0.894 372 A CB -0.184 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 3.039 122.717 119.950 -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 -0.564 57.038 58.000 -0.663 0.000 1.124 373 F CB 1.475 39.835 39.000 -1.066 0.000 1.145 373 F HN 0.334 nan 8.300 nan 0.000 0.505 374 I N 3.135 123.583 120.570 -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 -0.866 60.334 61.300 -0.167 0.000 1.153 374 I CB 0.477 38.395 38.000 -0.137 0.000 1.274 374 I HN 0.560 nan 8.210 nan 0.000 0.469 375 A N 4.905 127.716 122.820 -0.015 0.000 2.425 375 A HA 0.767 5.088 4.320 0.000 0.000 0.249 375 A C 0.305 177.914 177.584 0.042 0.000 1.084 375 A CA -0.173 51.901 52.037 0.062 0.000 0.781 375 A CB 0.507 19.557 19.000 0.084 0.000 1.019 375 A HN 0.984 nan 8.150 nan 0.000 0.490 376 A N 2.513 125.399 122.820 0.109 0.000 2.476 376 A HA 0.568 4.888 4.320 0.000 0.000 0.280 376 A C -0.364 177.287 177.584 0.113 0.000 1.081 376 A CA -0.594 51.485 52.037 0.070 0.000 0.753 376 A CB 0.677 19.577 19.000 -0.165 0.000 1.248 376 A HN 0.877 nan 8.150 nan 0.000 0.424 377 K N 3.565 124.050 120.400 0.142 0.000 2.234 377 K HA 0.451 4.771 4.320 0.000 0.000 0.282 377 K C -1.976 174.660 176.600 0.060 0.000 1.039 377 K CA -1.858 54.472 56.287 0.072 0.000 0.928 377 K CB 1.027 33.505 32.500 -0.036 0.000 1.039 377 K HN 0.270 nan 8.250 nan 0.000 0.470 378 P HA -0.159 nan 4.420 nan 0.000 0.231 378 P C -0.447 176.885 177.300 0.054 0.000 1.158 378 P CA 0.793 63.932 63.100 0.065 0.000 0.763 378 P CB 0.083 31.821 31.700 0.063 0.000 0.805 379 K N -2.620 117.801 120.400 0.036 0.000 3.584 379 K HA -0.251 4.069 4.320 0.000 0.000 0.300 379 K C 0.628 177.239 176.600 0.019 0.000 1.285 379 K CA 1.591 57.895 56.287 0.029 0.000 1.008 379 K CB -1.627 30.902 32.500 0.048 0.000 1.271 379 K HN 0.183 nan 8.250 nan 0.000 0.447 380 S N -1.869 113.839 115.700 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 0.925 109.716 108.800 -0.016 0.000 2.829 381 G HA2 0.570 4.530 3.960 0.000 0.000 0.173 381 G HA3 0.570 4.530 3.960 0.000 0.000 0.173 381 G C 0.407 175.243 174.900 -0.107 0.000 1.476 381 G CA -0.214 44.856 45.100 -0.048 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 0.018 176.725 176.870 -0.271 0.000 1.134 382 L CA 0.027 54.626 54.840 -0.402 0.000 0.850 382 L CB 0.059 41.659 42.059 -0.764 0.000 1.172 382 L HN 0.252 nan 8.230 nan 0.000 0.498 383 Y N 0.904 121.265 120.300 0.102 0.000 2.320 383 Y HA 0.350 4.900 4.550 0.000 0.000 0.334 383 Y C 0.088 176.052 175.900 0.107 0.000 1.055 383 Y CA -0.672 57.510 58.100 0.137 0.000 1.143 383 Y CB 0.794 39.322 38.460 0.113 0.000 1.193 383 Y HN -0.035 nan 8.280 nan 0.000 0.477 384 L N 3.186 124.563 121.223 0.257 0.000 2.360 384 L HA 0.081 4.421 4.340 0.000 0.000 0.276 384 L C 0.839 177.824 176.870 0.191 0.000 1.121 384 L CA -0.079 54.877 54.840 0.194 0.000 0.845 384 L CB 0.733 42.887 42.059 0.158 0.000 1.143 384 L HN 0.903 nan 8.230 nan 0.000 0.452 385 T N 1.441 116.092 114.554 0.160 0.000 3.044 385 T HA -0.223 4.127 4.350 0.000 0.000 0.450 385 T C 1.226 175.993 174.700 0.111 0.000 0.774 385 T CA 0.932 63.104 62.100 0.121 0.000 2.290 385 T CB -0.526 68.404 68.868 0.105 0.000 1.648 385 T HN 0.970 nan 8.240 nan 0.000 0.569 386 T N 1.495 116.122 114.554 0.122 0.000 3.051 386 T HA 0.001 4.351 4.350 0.000 0.000 0.269 386 T C 1.943 176.658 174.700 0.025 0.000 1.127 386 T CA 1.447 63.589 62.100 0.069 0.000 1.107 386 T CB -0.316 68.612 68.868 0.100 0.000 0.898 386 T HN 0.936 nan 8.240 nan 0.000 0.517 387 V N -0.312 119.629 119.914 0.045 0.000 3.510 387 V HA 0.205 4.325 4.120 0.000 0.000 0.270 387 V C 0.314 176.426 176.094 0.030 0.000 1.201 387 V CA 0.207 62.526 62.300 0.033 0.000 1.166 387 V CB -1.647 30.201 31.823 0.041 0.000 0.825 387 V HN 0.619 nan 8.190 nan 0.000 0.484 388 Q N 0.270 120.090 119.800 0.034 0.000 2.456 388 Q HA -0.200 4.140 4.340 0.000 0.000 0.325 388 Q C 0.596 176.623 176.000 0.044 0.000 1.453 388 Q CA 1.080 56.902 55.803 0.032 0.000 0.848 388 Q CB -2.154 26.591 28.738 0.013 0.000 1.123 388 Q HN 0.791 nan 8.270 nan 0.000 0.374 389 R N -1.580 118.959 120.500 0.066 0.000 1.301 389 R HA -0.196 4.144 4.340 0.000 0.000 0.078 389 R C 0.865 177.200 176.300 0.059 0.000 0.928 389 R CA 0.505 56.647 56.100 0.070 0.000 1.951 389 R CB -1.396 28.934 30.300 0.050 0.000 0.442 389 R HN 0.324 nan 8.270 nan 0.000 0.707 390 E N 0.370 120.596 120.200 0.043 0.000 2.641 390 E HA -0.363 3.987 4.350 0.000 0.000 0.262 390 E C 0.410 177.021 176.600 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 29.400 29.700 0.040 0.000 1.002 390 E HN 0.487 nan 8.360 nan 0.000 0.424 391 D N -0.727 119.703 120.400 0.050 0.000 2.995 391 D HA 0.046 4.686 4.640 0.000 0.000 0.289 391 D C 1.892 178.235 176.300 0.072 0.000 1.116 391 D CA 0.633 54.654 54.000 0.034 0.000 0.994 391 D CB -0.647 40.275 40.800 0.203 0.000 1.209 391 D HN 0.352 nan 8.370 nan 0.000 0.458 392 I N -0.939 119.763 120.570 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 1.145 62.606 61.300 0.269 0.000 1.375 392 I CB -0.034 38.062 38.000 0.159 0.000 1.045 392 I HN -0.093 nan 8.210 nan 0.000 0.522 393 K N 0.835 121.279 120.400 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 56.534 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 0.476 119.109 118.700 -0.111 0.000 2.166 394 N HA -0.140 4.600 4.740 0.000 0.000 0.186 394 N C 1.273 176.739 175.510 -0.074 0.000 1.019 394 N CA 1.476 54.440 53.050 -0.144 0.000 0.856 394 N CB -0.177 38.171 38.487 -0.231 0.000 0.993 394 N HN 0.290 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 0.048 58.127 58.100 -0.034 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 1.045 177.777 176.870 -0.229 0.000 1.074 396 L CA 1.952 56.778 54.840 -0.023 0.000 0.760 396 L CB -1.070 41.049 42.059 0.099 0.000 0.889 396 L HN 0.286 nan 8.230 nan 0.000 0.433 397 K N 0.887 121.251 120.400 -0.059 0.000 3.245 397 K HA -0.003 4.317 4.320 0.000 0.000 0.285 397 K C -0.762 175.767 176.600 -0.120 0.000 1.156 397 K CA 0.096 56.363 56.287 -0.034 0.000 1.162 397 K CB -0.363 32.163 32.500 0.044 0.000 1.365 397 K HN 0.264 nan 8.250 nan 0.000 0.316 398 D N 0.335 120.474 120.400 -0.434 0.000 2.479 398 D HA 0.231 4.871 4.640 0.000 0.000 0.246 398 D C -1.312 174.628 176.300 -0.600 0.000 1.336 398 D CA -0.346 53.483 54.000 -0.285 0.000 0.967 398 D CB 0.766 41.556 40.800 -0.017 0.000 1.275 398 D HN 0.069 nan 8.370 nan 0.000 0.577 399 Y N 1.741 122.033 120.300 -0.013 0.000 2.406 399 Y HA 0.398 4.948 4.550 0.000 0.000 0.340 399 Y C 0.441 176.290 175.900 -0.085 0.000 0.975 399 Y CA -0.724 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 1.574 120.290 118.700 0.027 0.000 3.189 400 N HA 0.373 5.113 4.740 0.000 0.000 0.204 400 N C -1.273 174.221 175.510 -0.027 0.000 1.231 400 N CA -0.249 52.779 53.050 -0.037 0.000 1.130 400 N CB 0.685 39.070 38.487 -0.170 0.000 1.393 400 N HN 0.490 nan 8.380 nan 0.000 0.540 401 L N -1.195 119.986 121.223 -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 -2.561 174.990 177.584 -0.055 0.000 0.138 402 A CA -0.005 52.010 52.037 -0.037 0.000 0.025 402 A CB -1.947 17.042 19.000 -0.019 0.000 3.974 402 A HN 0.762 nan 8.150 nan 0.000 0.548 403 P HA 0.253 nan 4.420 nan 0.000 0.261 403 P C 0.543 177.778 177.300 -0.108 0.000 1.268 403 P CA 0.918 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 -1.849 118.667 120.570 -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 1.946 39.889 38.000 -0.095 0.000 1.386 404 I HN -0.272 nan 8.210 nan 0.000 0.494 405 T N 4.074 118.562 114.554 -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 -1.942 60.169 62.100 0.019 0.000 0.983 405 T CB 1.714 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 -0.821 176.504 177.300 0.042 0.000 1.223 406 P CA -0.354 62.774 63.100 0.046 0.000 0.784 406 P CB 0.779 32.500 31.700 0.035 0.000 0.923 407 S N 1.934 117.609 115.700 -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 -0.531 57.672 58.200 0.006 0.000 1.273 407 S CB -1.000 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 5.126 125.716 120.570 0.033 0.000 2.691 408 I HA 0.124 4.294 4.170 0.000 0.000 0.288 408 I C 0.254 176.391 176.117 0.033 0.000 1.143 408 I CA 0.435 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 2.314 122.907 120.570 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 1.326 39.362 38.000 0.061 0.000 1.248 409 I HN 0.202 nan 8.210 nan 0.000 0.471 410 S N 2.449 118.215 115.700 0.110 0.000 2.586 410 S HA 0.533 5.003 4.470 0.000 0.000 0.274 410 S C -2.380 172.241 174.600 0.034 0.000 1.281 410 S CA -0.807 57.480 58.200 0.145 0.000 1.035 410 S CB 0.492 63.911 63.200 0.365 0.000 0.962 410 S HN 0.535 nan 8.310 nan 0.000 0.512 411 P HA 0.088 nan 4.420 nan 0.000 0.266 411 P C -0.524 176.436 177.300 -0.568 0.000 1.195 411 P CA -0.303 62.588 63.100 -0.349 0.000 0.768 411 P CB 0.278 31.648 31.700 -0.549 0.000 0.838 412 N N 2.531 121.034 118.700 -0.328 0.000 2.402 412 N HA 0.032 4.772 4.740 0.000 0.000 0.259 412 N C -1.053 174.287 175.510 -0.284 0.000 1.167 412 N CA 0.081 52.991 53.050 -0.233 0.000 0.949 412 N CB -0.636 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 2.528 122.782 120.300 -0.077 0.000 2.319 413 Y HA 0.229 4.779 4.550 0.000 0.000 0.328 413 Y C 0.794 176.531 175.900 -0.273 0.000 1.133 413 Y CA -0.464 57.479 58.100 -0.263 0.000 1.265 413 Y CB 1.107 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 -1.156 175.535 176.870 -0.299 0.000 1.046 414 L CA -0.434 54.336 54.840 -0.116 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 4.116 124.056 119.950 -0.016 0.000 2.470 415 F HA 0.468 4.995 4.527 0.000 0.000 0.329 415 F C 0.434 176.137 175.800 -0.163 0.000 1.072 415 F CA -0.711 57.220 58.000 -0.115 0.000 0.989 415 F CB 1.685 40.505 39.000 -0.300 0.000 1.193 415 F HN 0.147 nan 8.300 nan 0.000 0.481 416 I N 2.804 123.412 120.570 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 -0.298 176.355 176.600 0.088 0.000 1.079 417 K CA 0.133 56.462 56.287 0.070 0.000 1.000 417 K CB 0.193 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 3.569 118.208 114.554 0.142 0.000 2.767 418 T HA 0.232 4.582 4.350 0.000 0.000 0.288 418 T C 0.096 174.862 174.700 0.110 0.000 0.963 418 T CA -0.683 61.500 62.100 0.137 0.000 1.019 418 T CB 0.486 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 3.205 121.951 118.700 0.077 0.000 3.105 419 N HA 0.255 4.995 4.740 0.000 0.000 0.256 419 N C -0.586 174.961 175.510 0.061 0.000 1.174 419 N CA -0.552 52.533 53.050 0.059 0.000 1.030 419 N CB 0.169 38.674 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 0.362 177.267 176.870 0.057 0.000 1.197 420 L CA 0.598 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 4.540 124.971 120.400 0.051 0.000 3.098 421 K HA 0.263 4.583 4.320 0.000 0.000 0.170 421 K C -1.069 175.563 176.600 0.052 0.000 1.106 421 K CA -0.466 55.850 56.287 0.048 0.000 0.864 421 K CB 0.669 33.190 32.500 0.034 0.000 1.047 421 K HN 0.320 nan 8.250 nan 0.000 0.609 422 V N 1.773 121.727 119.914 0.068 0.000 2.843 422 V HA 0.123 4.243 4.120 0.000 0.000 0.305 422 V C 0.922 177.086 176.094 0.117 0.000 1.065 422 V CA 0.272 62.622 62.300 0.084 0.000 1.116 422 V CB 1.120 32.996 31.823 0.090 0.000 0.968 422 V HN 0.698 nan 8.190 nan 0.000 0.487 423 T N 3.420 118.041 114.554 0.112 0.000 2.886 423 T HA 0.742 5.092 4.350 0.000 0.000 0.292 423 T C -0.984 173.805 174.700 0.147 0.000 1.012 423 T CA -0.610 61.547 62.100 0.095 0.000 0.982 423 T CB 1.580 70.451 68.868 0.005 0.000 1.018 423 T HN 0.709 nan 8.240 nan 0.000 0.451 424 Y N 1.175 121.490 120.300 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 2.122 125.034 122.820 0.153 0.000 2.276 425 A HA 0.419 4.739 4.320 0.000 0.000 0.300 425 A C 0.718 178.378 177.584 0.127 0.000 1.235 425 A CA -0.691 51.375 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 -0.014 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 57.491 54.840 0.069 0.000 0.769 426 L CB -0.370 41.685 42.059 -0.006 0.000 0.890 426 L HN 1.016 nan 8.230 nan 0.000 0.435 427 N N -1.213 117.524 118.700 0.062 0.000 2.207 427 N HA -0.154 4.586 4.740 0.000 0.000 0.182 427 N C 1.561 177.102 175.510 0.051 0.000 1.020 427 N CA 0.528 53.598 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 0.244 176.907 176.600 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 0.979 177.860 176.870 0.020 0.000 1.061 429 L CA -0.161 54.734 54.840 0.093 0.000 0.807 429 L CB 1.111 43.242 42.059 0.121 0.000 1.177 429 L HN 0.038 nan 8.230 nan 0.000 0.429 430 Q N 2.134 121.899 119.800 -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 29.255 28.738 -0.180 0.000 1.051 430 Q HN 0.610 nan 8.270 nan 0.000 0.538 431 E N 0.460 120.460 120.200 -0.333 0.000 2.254 431 E HA 0.301 4.651 4.350 0.000 0.000 0.258 431 E C -0.625 175.945 176.600 -0.050 0.000 1.033 431 E CA -0.337 55.846 56.400 -0.361 0.000 0.893 431 E CB 1.329 30.483 29.700 -0.911 0.000 1.204 431 E HN -0.056 nan 8.360 nan 0.000 0.425 432 S N -0.327 115.401 115.700 0.046 0.000 2.596 432 S HA -0.019 4.451 4.470 0.000 0.000 0.260 432 S C 0.902 175.587 174.600 0.141 0.000 1.336 432 S CA 0.047 58.309 58.200 0.103 0.000 0.993 432 S CB 0.354 63.611 63.200 0.095 0.000 0.923 432 S HN 0.500 nan 8.310 nan 0.000 0.567 433 E N 0.382 120.628 120.200 0.076 0.000 2.118 433 E HA -0.241 4.109 4.350 0.000 0.000 0.195 433 E C 2.049 178.681 176.600 0.053 0.000 0.992 433 E CA 1.510 57.928 56.400 0.031 0.000 0.804 433 E CB -0.123 29.619 29.700 0.071 0.000 0.741 433 E HN 0.700 nan 8.360 nan 0.000 0.458 434 Q N 0.282 120.135 119.800 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 28.349 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 1.591 178.091 176.519 -0.033 0.000 1.225 435 W CA 1.050 58.382 57.345 -0.023 0.000 1.271 435 W CB -0.129 29.317 29.460 -0.023 0.000 1.114 435 W HN 0.301 nan 8.180 nan 0.000 0.559 436 L N 0.900 122.108 121.223 -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 2.195 56.856 54.840 -0.298 0.000 0.745 436 L CB -0.671 41.319 42.059 -0.114 0.000 0.898 436 L HN -0.006 nan 8.230 nan 0.000 0.433 437 E N 0.076 120.182 120.200 -0.158 0.000 2.049 437 E HA -0.232 4.118 4.350 0.000 0.000 0.198 437 E C 1.886 178.398 176.600 -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 0.372 109.059 108.800 -0.188 0.000 2.653 438 G HA2 -0.249 3.711 3.960 0.000 0.000 0.212 438 G HA3 -0.249 3.711 3.960 0.000 0.000 0.212 438 G C 1.361 176.075 174.900 -0.309 0.000 1.138 438 G CA 0.490 45.471 45.100 -0.198 0.000 0.782 438 G HN 0.084 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 55.883 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 -1.464 119.007 120.570 -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 1.171 62.433 61.300 -0.064 0.000 1.411 440 I CB -0.411 37.566 38.000 -0.038 0.000 1.082 440 I HN 0.205 nan 8.210 nan 0.000 0.420 441 I N 1.349 121.923 120.570 0.007 0.000 2.756 441 I HA -0.219 3.951 4.170 0.000 0.000 0.262 441 I C 1.518 177.693 176.117 0.097 0.000 1.225 441 I CA 1.514 62.871 61.300 0.096 0.000 1.472 441 I CB -0.474 37.623 38.000 0.162 0.000 1.094 441 I HN 0.192 nan 8.210 nan 0.000 0.454 442 D N 1.441 121.856 120.400 0.024 0.000 2.219 442 D HA -0.126 4.514 4.640 0.000 0.000 0.205 442 D C 2.019 178.354 176.300 0.058 0.000 0.970 442 D CA 0.877 54.896 54.000 0.032 0.000 0.851 442 D CB 0.053 40.839 40.800 -0.022 0.000 0.943 442 D HN 0.397 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 0.076 0.000 1.043 443 K CA 0.023 56.381 56.287 0.118 0.000 0.960 443 K CB -0.460 32.120 32.500 0.133 0.000 0.761 443 K HN 0.182 nan 8.250 nan 0.000 0.448 444 I N 1.784 122.353 120.570 -0.001 0.000 2.290 444 I HA -0.340 3.830 4.170 0.000 0.000 0.253 444 I C 2.035 178.005 176.117 -0.245 0.000 1.112 444 I CA 1.608 62.818 61.300 -0.149 0.000 1.377 444 I CB -0.336 37.480 38.000 -0.307 0.000 1.060 444 I HN 0.236 nan 8.210 nan 0.000 0.428 445 D N 0.443 120.801 120.400 -0.070 0.000 2.123 445 D HA -0.166 4.474 4.640 0.000 0.000 0.200 445 D C 2.399 178.741 176.300 0.070 0.000 0.976 445 D CA 0.795 54.852 54.000 0.096 0.000 0.831 445 D CB 0.002 40.945 40.800 0.238 0.000 0.974 445 D HN -0.019 nan 8.370 nan 0.000 0.469 446 R N -0.513 120.024 120.500 0.061 0.000 2.091 446 R HA -0.206 4.134 4.340 0.000 0.000 0.238 446 R C 2.097 178.363 176.300 -0.057 0.000 1.136 446 R CA 1.238 57.380 56.100 0.069 0.000 0.959 446 R CB -0.754 29.651 30.300 0.175 0.000 0.856 446 R HN 0.372 nan 8.270 nan 0.000 0.437 447 Y N 0.326 120.339 120.300 -0.478 0.000 2.060 447 Y HA -0.297 4.253 4.550 0.000 0.000 0.276 447 Y C 1.930 177.612 175.900 -0.363 0.000 1.127 447 Y CA 1.622 59.174 58.100 -0.913 0.000 1.104 447 Y CB -1.304 36.337 38.460 -1.365 0.000 0.983 447 Y HN 0.016 nan 8.280 nan 0.000 0.483 448 Y N 0.968 120.874 120.300 -0.658 0.000 1.997 448 Y HA -0.411 4.139 4.550 0.000 0.000 0.265 448 Y C 2.994 178.697 175.900 -0.327 0.000 1.193 448 Y CA 3.374 61.171 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 0.403 nan 8.280 nan 0.000 0.494 449 T N -2.455 112.108 114.554 0.017 0.000 3.098 449 T HA -0.087 4.263 4.350 0.000 0.000 0.266 449 T C 1.299 175.975 174.700 -0.039 0.000 1.145 449 T CA 1.517 63.620 62.100 0.005 0.000 1.092 449 T CB -0.143 68.748 68.868 0.039 0.000 0.908 449 T HN 0.488 nan 8.240 nan 0.000 0.526 450 E N 0.323 120.469 120.200 -0.090 0.000 2.256 450 E HA 0.035 4.385 4.350 0.000 0.000 0.198 450 E C 1.218 177.766 176.600 -0.086 0.000 0.908 450 E CA 0.610 56.979 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 -0.269 120.004 120.400 -0.212 0.000 2.463 451 D HA 0.015 4.655 4.640 0.000 0.000 0.237 451 D C 1.828 177.972 176.300 -0.261 0.000 1.013 451 D CA 0.403 54.282 54.000 -0.202 0.000 0.910 451 D CB 0.483 41.193 40.800 -0.151 0.000 1.080 451 D HN -0.051 nan 8.370 nan 0.000 0.498 452 V N 0.962 120.620 119.914 -0.426 0.000 2.795 452 V HA 0.033 4.153 4.120 0.000 0.000 0.243 452 V C 0.678 176.690 176.094 -0.137 0.000 1.069 452 V CA 0.574 62.686 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 0.982 121.129 120.200 -0.088 0.000 1.972 453 E HA 0.378 4.728 4.350 0.000 0.000 0.292 453 E C -0.795 175.732 176.600 -0.121 0.000 1.193 453 E CA 0.110 56.481 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 0.303 120.785 120.570 -0.148 0.000 3.102 454 I HA 0.249 4.419 4.170 0.000 0.000 0.310 454 I C -0.655 175.368 176.117 -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 0.064 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 0.237 4.764 4.527 0.000 0.000 0.353 455 F C 0.856 176.654 175.800 -0.002 0.000 1.101 455 F CA -0.252 57.742 58.000 -0.010 0.000 1.226 455 F CB 0.044 39.042 39.000 -0.004 0.000 1.140 455 F HN 0.391 nan 8.300 nan 0.000 0.557 456 N N 1.631 120.465 118.700 0.222 0.000 2.650 456 N HA -0.246 4.494 4.740 0.000 0.000 0.272 456 N C -0.535 175.039 175.510 0.107 0.000 1.058 456 N CA 0.836 53.961 53.050 0.125 0.000 0.765 456 N CB -0.673 37.872 38.487 0.097 0.000 0.902 456 N HN 0.540 nan 8.380 nan 0.000 0.551 457 S N -1.250 114.506 115.700 0.093 0.000 2.671 457 S HA 0.837 5.307 4.470 0.000 0.000 0.277 457 S C -0.750 173.895 174.600 0.075 0.000 1.165 457 S CA 0.165 58.403 58.200 0.063 0.000 0.822 457 S CB 1.751 64.957 63.200 0.011 0.000 1.150 457 S HN 0.569 nan 8.310 nan 0.000 0.479 458 S N 0.895 116.624 115.700 0.049 0.000 2.651 458 S HA 0.827 5.297 4.470 0.000 0.000 0.279 458 S C -1.424 173.183 174.600 0.011 0.000 1.148 458 S CA -0.761 57.465 58.200 0.043 0.000 0.837 458 S CB 1.363 64.595 63.200 0.054 0.000 1.138 458 S HN 0.896 nan 8.310 nan 0.000 0.478 459 F N 0.590 120.439 119.950 -0.167 0.000 2.551 459 F HA 0.812 5.339 4.527 0.000 0.000 0.316 459 F C -0.781 174.952 175.800 -0.111 0.000 1.089 459 F CA -0.537 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 -0.684 0.000 2.375 460 A HA 0.324 4.644 4.320 0.000 0.000 0.295 460 A C 0.462 177.574 177.584 -0.787 0.000 1.066 460 A CA -0.739 50.997 52.037 -0.503 0.000 0.722 460 A CB 1.555 20.382 19.000 -0.288 0.000 1.206 460 A HN 0.984 nan 8.150 nan 0.000 0.435 461 K N 1.731 121.911 120.400 -0.367 0.000 2.044 461 K HA -0.185 4.135 4.320 0.000 0.000 0.210 461 K C 2.025 178.470 176.600 -0.259 0.000 1.049 461 K CA 2.360 58.525 56.287 -0.205 0.000 0.927 461 K CB -0.093 32.438 32.500 0.052 0.000 0.713 461 K HN 0.865 nan 8.250 nan 0.000 0.443 462 S N 0.379 115.952 115.700 -0.211 0.000 2.400 462 S HA -0.177 4.293 4.470 0.000 0.000 0.232 462 S C 1.986 176.433 174.600 -0.254 0.000 1.025 462 S CA 1.506 59.598 58.200 -0.180 0.000 0.993 462 S CB -0.174 62.947 63.200 -0.132 0.000 0.808 462 S HN 0.356 nan 8.310 nan 0.000 0.478 463 K N 0.696 120.863 120.400 -0.388 0.000 2.167 463 K HA 0.133 4.453 4.320 0.000 0.000 0.203 463 K C 2.383 178.576 176.600 -0.679 0.000 1.052 463 K CA 1.205 57.209 56.287 -0.471 0.000 0.956 463 K CB -0.202 31.996 32.500 -0.502 0.000 0.735 463 K HN 0.738 nan 8.250 nan 0.000 0.451 464 M N -0.567 118.507 119.600 -0.877 0.000 2.287 464 M HA -0.021 4.459 4.480 0.000 0.000 0.266 464 M C 1.377 177.527 176.300 -0.251 0.000 1.079 464 M CA 1.355 56.192 55.300 -0.772 0.000 1.146 464 M CB -0.083 32.190 32.600 -0.545 0.000 1.374 464 M HN -0.022 nan 8.290 nan 0.000 0.435 465 L N 1.290 122.396 121.223 -0.195 0.000 2.353 465 L HA -0.122 4.218 4.340 0.000 0.000 0.220 465 L C 2.861 179.683 176.870 -0.079 0.000 1.133 465 L CA 1.687 56.474 54.840 -0.089 0.000 0.798 465 L CB -1.016 41.000 42.059 -0.072 0.000 0.922 465 L HN 0.649 nan 8.230 nan 0.000 0.445 466 T N -2.518 111.969 114.554 -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 1.120 63.154 62.100 -0.111 0.000 1.144 466 T CB -0.568 68.209 68.868 -0.152 0.000 0.866 466 T HN 0.284 nan 8.240 nan 0.000 0.434 467 Y N 1.043 121.225 120.300 -0.196 0.000 2.165 467 Y HA -0.061 4.489 4.550 0.000 0.000 0.286 467 Y C 2.914 178.763 175.900 -0.084 0.000 1.155 467 Y CA 1.170 59.194 58.100 -0.126 0.000 1.164 467 Y CB -0.529 37.859 38.460 -0.121 0.000 0.978 467 Y HN 0.078 nan 8.280 nan 0.000 0.513 468 V N 0.208 120.165 119.914 0.071 0.000 2.261 468 V HA -0.317 3.803 4.120 0.000 0.000 0.246 468 V C 1.709 177.806 176.094 0.005 0.000 1.047 468 V CA 2.234 64.551 62.300 0.030 0.000 1.015 468 V CB -0.568 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 1.326 177.608 176.300 -0.030 0.000 0.988 469 D CA 1.296 55.283 54.000 -0.021 0.000 0.864 469 D CB -0.315 40.461 40.800 -0.040 0.000 0.928 469 D HN 0.463 nan 8.370 nan 0.000 0.469 470 D N -0.776 119.597 120.400 -0.045 0.000 3.168 470 D HA 0.309 4.949 4.640 0.000 0.000 0.255 470 D C 0.211 176.493 176.300 -0.029 0.000 1.314 470 D CA -0.233 53.731 54.000 -0.060 0.000 0.900 470 D CB -0.248 40.475 40.800 -0.128 0.000 1.072 470 D HN 0.018 nan 8.370 nan 0.000 0.487 471 A N 0.609 123.422 122.820 -0.012 0.000 2.551 471 A HA 0.360 4.680 4.320 0.000 0.000 0.252 471 A C 0.148 177.748 177.584 0.025 0.000 1.199 471 A CA -0.342 51.688 52.037 -0.012 0.000 0.972 471 A CB 0.660 19.632 19.000 -0.047 0.000 1.153 471 A HN 0.279 nan 8.150 nan 0.000 0.559 472 D N -3.622 116.810 120.400 0.053 0.000 2.725 472 D HA 0.235 4.875 4.640 0.000 0.000 0.292 472 D C -0.105 176.264 176.300 0.114 0.000 1.288 472 D CA -0.427 53.642 54.000 0.116 0.000 0.784 472 D CB 0.479 41.356 40.800 0.129 0.000 1.308 472 D HN 0.063 nan 8.370 nan 0.000 0.429 473 H N -0.045 119.065 119.070 0.066 0.000 2.555 473 H HA 0.388 4.944 4.556 0.000 0.000 0.269 473 H C -0.537 174.825 175.328 0.057 0.000 0.988 473 H CA 1.395 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 -0.961 114.828 115.700 0.148 0.000 2.720 474 S HA 0.102 4.572 4.470 0.000 0.000 0.318 474 S C -1.198 173.524 174.600 0.203 0.000 0.872 474 S CA -0.333 57.945 58.200 0.131 0.000 0.794 474 S CB -0.661 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 5.565 125.610 119.914 0.220 0.000 5.702 475 V HA -0.213 3.907 4.120 0.000 0.000 0.268 475 V C 1.487 177.622 176.094 0.069 0.000 0.689 475 V CA 1.523 63.900 62.300 0.129 0.000 0.965 475 V CB -2.520 29.343 31.823 0.067 0.000 1.107 475 V HN 0.842 nan 8.190 nan 0.000 0.434 476 I N 0.806 121.417 120.570 0.069 0.000 2.235 476 I HA 0.303 4.473 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 1.797 63.111 61.300 0.023 0.000 1.378 476 I CB 0.116 38.125 38.000 0.015 0.000 1.076 476 I HN 0.752 nan 8.210 nan 0.000 0.415 477 G N -0.565 108.247 108.800 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 -1.523 114.182 115.700 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 64.592 63.200 0.017 0.000 1.102 478 S HN 1.100 nan 8.310 nan 0.000 0.454 479 S N 0.577 116.289 115.700 0.019 0.000 2.715 479 S HA 1.067 5.537 4.470 0.000 0.000 0.307 479 S C -0.444 174.173 174.600 0.028 0.000 1.119 479 S CA -0.387 57.823 58.200 0.017 0.000 0.937 479 S CB 1.535 64.744 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 -1.355 176.254 177.584 0.042 0.000 1.066 480 A CA -0.702 51.363 52.037 0.047 0.000 0.676 480 A CB 1.412 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 1.869 116.452 114.554 0.048 0.000 3.355 481 T HA 0.525 4.875 4.350 0.000 0.000 0.324 481 T C -0.470 174.255 174.700 0.042 0.000 0.932 481 T CA -0.039 62.081 62.100 0.034 0.000 1.032 481 T CB 0.151 69.029 68.868 0.018 0.000 1.027 481 T HN 1.127 nan 8.240 nan 0.000 0.456 482 I N 0.436 121.035 120.570 0.048 0.000 2.750 482 I HA 0.810 4.980 4.170 0.000 0.000 0.308 482 I C -0.880 175.252 176.117 0.025 0.000 1.016 482 I CA -0.972 60.357 61.300 0.049 0.000 1.098 482 I CB 2.119 40.164 38.000 0.076 0.000 1.279 482 I HN 0.400 nan 8.210 nan 0.000 0.454 483 Q N 3.842 123.657 119.800 0.027 0.000 2.421 483 Q HA 0.557 4.898 4.340 0.000 0.000 0.280 483 Q C -1.417 174.613 176.000 0.050 0.000 1.085 483 Q CA -0.955 54.873 55.803 0.041 0.000 0.807 483 Q CB 3.168 31.957 28.738 0.085 0.000 1.405 483 Q HN 0.655 nan 8.270 nan 0.000 0.419 484 M N 1.647 121.267 119.600 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 0.191 0.000 1.178 484 M CA -0.516 54.827 55.300 0.073 0.000 1.143 484 M CB 1.000 33.618 32.600 0.030 0.000 1.530 484 M HN 0.245 nan 8.290 nan 0.000 0.461 485 V N 2.561 122.562 119.914 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 1.841 33.500 31.823 -0.274 0.000 0.992 485 V HN 0.743 nan 8.190 nan 0.000 0.428 486 R N 2.147 122.675 120.500 0.046 0.000 2.393 486 R HA 0.500 4.840 4.340 0.000 0.000 0.315 486 R C -0.422 175.903 176.300 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 56.151 56.400 0.147 0.000 0.854 487 E CB 1.432 31.274 29.700 0.237 0.000 1.051 487 E HN 0.184 nan 8.360 nan 0.000 0.409 488 V N 5.792 125.763 119.914 0.094 0.000 2.334 488 V HA 0.075 4.195 4.120 0.000 0.000 0.281 488 V C 0.114 176.256 176.094 0.080 0.000 1.016 488 V CA -0.821 61.526 62.300 0.077 0.000 0.832 488 V CB 1.035 32.947 31.823 0.147 0.000 0.999 488 V HN 0.601 nan 8.190 nan 0.000 0.439 489 Q N 3.391 123.213 119.800 0.037 0.000 2.354 489 Q HA 0.237 4.577 4.340 0.000 0.000 0.244 489 Q C 0.186 176.200 176.000 0.024 0.000 0.969 489 Q CA -0.667 55.154 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 0.626 119.364 118.700 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 53.642 53.050 0.054 0.000 0.717 490 N CB -0.661 37.795 38.487 -0.052 0.000 0.951 490 N HN 0.716 nan 8.380 nan 0.000 0.542 491 F N 2.523 122.474 119.950 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 0.910 58.951 58.000 0.067 0.000 1.395 491 F CB -0.808 38.057 39.000 -0.225 0.000 1.056 491 F HN 0.519 nan 8.300 nan 0.000 0.529 492 Y N 2.878 122.383 120.300 -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 -1.162 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 -1.185 118.929 120.400 -0.477 0.000 2.557 493 K HA 0.378 4.698 4.320 0.000 0.000 0.261 493 K C -0.473 175.564 176.600 -0.940 0.000 0.932 493 K CA -0.335 55.453 56.287 -0.832 0.000 0.829 493 K CB 1.313 33.470 32.500 -0.572 0.000 1.358 493 K HN 0.003 nan 8.250 nan 0.000 0.430 494 T N -0.286 113.421 114.554 -1.411 0.000 2.748 494 T HA 0.292 4.642 4.350 0.000 0.000 0.304 494 T C -2.029 172.371 174.700 -0.501 0.000 1.041 494 T CA -0.908 60.602 62.100 -0.983 0.000 1.033 494 T CB 0.108 68.389 68.868 -0.977 0.000 0.995 494 T HN 0.404 nan 8.240 nan 0.000 0.536 495 P HA 0.087 nan 4.420 nan 0.000 0.271 495 P C 1.344 178.655 177.300 0.018 0.000 1.244 495 P CA -0.396 62.625 63.100 -0.132 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 1.173 177.770 176.600 -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 1.300 124.110 122.820 -0.018 0.000 2.379 497 A HA 0.481 4.801 4.320 0.000 0.000 0.236 497 A C 0.949 178.518 177.584 -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 18.716 19.000 -0.037 0.000 0.962 497 A HN 0.499 nan 8.150 nan 0.000 0.504 498 G N -0.180 108.641 108.800 0.035 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 -0.156 174.698 174.900 -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 -1.444 119.056 120.570 -0.116 0.000 2.460 499 I HA 0.914 5.084 4.170 0.000 0.000 0.298 499 I C 0.046 176.080 176.117 -0.139 0.000 0.989 499 I CA -1.279 59.926 61.300 -0.158 0.000 1.173 499 I CB 1.876 39.748 38.000 -0.213 0.000 1.338 499 I HN 0.853 nan 8.210 nan 0.000 0.456 500 K N 3.826 124.131 120.400 -0.158 0.000 2.352 500 K HA 0.430 4.750 4.320 0.000 0.000 0.240 500 K C -0.978 175.520 176.600 -0.170 0.000 1.017 500 K CA -0.753 55.477 56.287 -0.094 0.000 0.851 500 K CB 1.459 33.938 32.500 -0.034 0.000 1.261 500 K HN 0.585 nan 8.250 nan 0.000 0.451 501 Y N 0.241 120.545 120.300 0.007 0.000 2.481 501 Y HA 0.065 4.615 4.550 0.000 0.000 0.258 501 Y C -0.160 175.753 175.900 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 0.365 119.157 118.700 0.154 0.000 2.753 502 N HA -0.230 4.510 4.740 0.000 0.000 0.251 502 N C -1.262 174.371 175.510 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 -0.414 118.423 118.700 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 1.332 39.919 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 -0.384 175.635 176.000 0.032 0.000 0.920 504 Q CA -0.533 55.325 55.803 0.093 0.000 0.927 504 Q CB 1.055 29.849 28.738 0.094 0.000 1.229 504 Q HN 0.591 nan 8.270 nan 0.000 0.433 505 I N -1.177 119.421 120.570 0.046 0.000 3.217 505 I HA 0.620 4.790 4.170 0.000 0.000 0.308 505 I C -0.798 175.330 176.117 0.017 0.000 1.091 505 I CA -1.214 60.084 61.300 -0.002 0.000 1.013 505 I CB 1.835 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 0.778 121.169 120.400 -0.016 0.000 2.123 506 K HA 0.324 4.644 4.320 0.000 0.000 0.248 506 K C -1.173 175.358 176.600 -0.114 0.000 0.969 506 K CA -0.849 55.387 56.287 -0.084 0.000 0.882 506 K CB 0.740 33.208 32.500 -0.053 0.000 1.080 506 K HN 0.462 nan 8.250 nan 0.000 0.441 507 D N 1.788 122.047 120.400 -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 54.815 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 0.560 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 1.447 59.689 58.200 0.070 0.000 1.026 509 S CB -0.057 63.168 63.200 0.042 0.000 0.845 509 S HN 0.375 nan 8.310 nan 0.000 0.465 510 M N 2.481 122.158 119.600 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 0.108 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 3.486 123.767 120.200 0.135 0.000 2.363 511 E HA 0.460 4.810 4.350 0.000 0.000 0.281 511 E C -1.551 175.149 176.600 0.167 0.000 0.953 511 E CA -0.979 55.482 56.400 0.101 0.000 0.778 511 E CB 1.240 30.991 29.700 0.086 0.000 1.220 511 E HN 0.619 nan 8.360 nan 0.000 0.431 512 S N 2.033 117.786 115.700 0.087 0.000 2.693 512 S HA 0.361 4.831 4.470 0.000 0.000 0.276 512 S C 0.415 175.114 174.600 0.166 0.000 1.192 512 S CA -0.838 57.439 58.200 0.128 0.000 0.994 512 S CB 0.632 63.876 63.200 0.073 0.000 1.012 512 S HN 0.692 nan 8.310 nan 0.000 0.550 513 N N 0.436 119.278 118.700 0.236 0.000 2.288 513 N HA 0.158 4.898 4.740 0.000 0.000 0.237 513 N C -0.041 175.479 175.510 0.016 0.000 1.311 513 N CA -0.140 53.021 53.050 0.186 0.000 0.909 513 N CB -0.768 37.870 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 -0.021 174.632 174.700 -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 68.852 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 -0.381 175.500 175.800 0.136 0.000 1.096 515 F CA -1.432 56.608 58.000 0.066 0.000 0.953 515 F CB 1.281 40.282 39.000 0.002 0.000 1.345 515 F HN 0.474 nan 8.300 nan 0.000 0.468 516 S N 1.441 117.382 115.700 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 -0.402 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 0.530 nan 8.310 nan 0.000 0.496 517 F N 4.590 124.691 119.950 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 0.001 0.000 1.119 517 F CA -1.517 56.564 58.000 0.134 0.000 1.007 517 F CB 0.504 39.679 39.000 0.291 0.000 1.194 517 F HN 0.483 nan 8.300 nan 0.000 0.443 518 N N 4.374 122.703 118.700 -0.618 0.000 2.498 518 N HA 0.054 4.794 4.740 0.000 0.000 0.277 518 N C -0.417 174.479 175.510 -1.023 0.000 1.208 518 N CA 0.090 52.746 53.050 -0.656 0.000 1.029 518 N CB 0.170 38.448 38.487 -0.349 0.000 1.403 518 N HN 0.588 nan 8.380 nan 0.000 0.500 519 S N 1.576 116.624 115.700 -1.087 0.000 2.552 519 S HA 0.139 4.609 4.470 0.000 0.000 0.289 519 S C 1.663 176.032 174.600 -0.384 0.000 1.304 519 S CA -0.131 57.641 58.200 -0.713 0.000 1.063 519 S CB 0.984 63.913 63.200 -0.453 0.000 0.848 519 S HN 0.551 nan 8.310 nan 0.000 0.499 520 G N 3.252 111.922 108.800 -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 45.190 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 0.053 176.298 176.300 -0.092 0.000 1.080 521 R CA 0.145 56.199 56.100 -0.077 0.000 1.197 521 R CB 0.297 30.563 30.300 -0.056 0.000 1.109 521 R HN 0.189 nan 8.270 nan 0.000 0.535 522 K N 0.034 120.395 120.400 -0.064 0.000 2.464 522 K HA 0.591 4.911 4.320 0.000 0.000 0.253 522 K C -1.326 175.247 176.600 -0.046 0.000 0.933 522 K CA -0.780 55.471 56.287 -0.060 0.000 0.801 522 K CB 2.057 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 1.013 120.900 119.914 -0.046 0.000 3.188 523 V HA 0.642 4.762 4.120 0.000 0.000 0.305 523 V C -1.626 174.451 176.094 -0.029 0.000 1.232 523 V CA -0.745 61.535 62.300 -0.033 0.000 1.043 523 V CB 2.578 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 3.493 123.395 119.914 -0.020 0.000 2.876 524 V HA 0.781 4.901 4.120 0.000 0.000 0.312 524 V C -0.564 175.522 176.094 -0.013 0.000 1.085 524 V CA -0.609 61.681 62.300 -0.017 0.000 0.945 524 V CB 2.055 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 1.647 120.339 118.700 -0.012 0.000 3.046 525 N HA 0.529 5.269 4.740 0.000 0.000 0.243 525 N C -3.095 172.410 175.510 -0.008 0.000 1.452 525 N CA -1.174 51.870 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 -1.035 176.261 177.300 -0.006 0.000 0.563 526 P CA 1.244 64.340 63.100 -0.006 0.000 1.035 526 P CB -0.887 30.809 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 0.744 177.040 176.300 -0.008 0.000 1.148 527 D CA 1.704 55.700 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 -3.023 111.525 114.554 -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 4.081 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 0.088 174.977 174.900 -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 4.371 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 2.116 56.940 54.840 -0.027 0.000 0.752 530 L CB -0.442 41.600 42.059 -0.027 0.000 0.899 530 L HN 0.762 nan 8.230 nan 0.000 0.433 531 E N 0.364 120.545 120.200 -0.032 0.000 2.476 531 E HA -0.232 4.118 4.350 0.000 0.000 0.251 531 E C 0.335 176.905 176.600 -0.050 0.000 1.130 531 E CA 0.937 57.315 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 -1.076 119.095 120.200 -0.049 0.000 3.259 532 E HA -0.235 4.115 4.350 0.000 0.000 0.332 532 E C -0.140 176.413 176.600 -0.078 0.000 1.477 532 E CA 2.188 58.552 56.400 -0.060 0.000 1.742 532 E CB -1.109 28.554 29.700 -0.062 0.000 1.842 532 E HN 0.449 nan 8.360 nan 0.000 0.499 533 D N 1.340 121.677 120.400 -0.104 0.000 2.278 533 D HA 0.502 5.142 4.640 0.000 0.000 0.245 533 D C -0.456 175.734 176.300 -0.183 0.000 1.052 533 D CA -0.761 53.153 54.000 -0.143 0.000 0.834 533 D CB 1.239 41.938 40.800 -0.169 0.000 1.194 533 D HN 0.316 nan 8.370 nan 0.000 0.481 534 V N 2.056 121.850 119.914 -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 62.406 62.300 -0.245 0.000 1.224 534 V CB -0.411 31.268 31.823 -0.240 0.000 0.879 534 V HN 0.417 nan 8.190 nan 0.000 0.494 535 L N 6.676 127.710 121.223 -0.315 0.000 2.365 535 L HA 0.684 5.024 4.340 0.000 0.000 0.273 535 L C -0.634 176.114 176.870 -0.202 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 -1.439 118.871 120.300 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 39.954 38.460 0.011 0.000 1.280 536 Y HN 0.356 nan 8.280 nan 0.000 0.474 537 D N 1.741 122.261 120.400 0.199 0.000 2.343 537 D HA 0.376 5.016 4.640 0.000 0.000 0.255 537 D C -0.892 175.372 176.300 -0.061 0.000 1.187 537 D CA 0.231 54.273 54.000 0.070 0.000 0.875 537 D CB 1.841 42.654 40.800 0.022 0.000 1.136 537 D HN 0.427 nan 8.370 nan 0.000 0.469 538 V N 3.262 123.096 119.914 -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 2.775 123.007 120.500 -0.448 0.000 2.741 539 R HA 0.630 4.970 4.340 0.000 0.000 0.274 539 R C -2.108 174.040 176.300 -0.253 0.000 1.029 539 R CA -0.930 54.843 56.100 -0.545 0.000 0.880 539 R CB 1.451 31.533 30.300 -0.363 0.000 1.264 539 R HN 0.463 nan 8.270 nan 0.000 0.465 540 I N 1.725 122.148 120.570 -0.244 0.000 2.339 540 I HA 0.485 4.655 4.170 0.000 0.000 0.290 540 I C -0.687 175.305 176.117 -0.209 0.000 0.994 540 I CA -1.043 60.088 61.300 -0.282 0.000 1.191 540 I CB 1.919 39.584 38.000 -0.559 0.000 1.343 540 I HN 0.280 nan 8.210 nan 0.000 0.458 541 V N 4.482 124.278 119.914 -0.196 0.000 3.040 541 V HA 0.514 4.634 4.120 0.000 0.000 0.312 541 V C -0.083 175.923 176.094 -0.146 0.000 1.115 541 V CA -0.534 61.694 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 0.898 116.568 115.700 -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 -0.738 174.087 174.700 0.209 0.000 1.035 543 T CA -0.872 61.292 62.100 0.107 0.000 1.028 543 T CB 0.597 69.473 68.868 0.014 0.000 1.109 543 T HN 0.541 nan 8.240 nan 0.000 0.514 544 D N 1.901 122.410 120.400 0.183 0.000 2.548 544 D HA 0.034 4.674 4.640 0.000 0.000 0.231 544 D C 0.922 177.325 176.300 0.172 0.000 1.142 544 D CA 0.291 54.365 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 1.325 121.900 120.500 0.125 0.000 2.543 545 R HA 0.102 4.442 4.340 0.000 0.000 0.277 545 R C 0.278 176.649 176.300 0.119 0.000 1.074 545 R CA -0.673 55.556 56.100 0.216 0.000 1.076 545 R CB 0.605 30.991 30.300 0.144 0.000 0.993 545 R HN 0.370 nan 8.270 nan 0.000 0.459 546 D N 2.215 122.691 120.400 0.127 0.000 2.414 546 D HA -0.067 4.573 4.640 0.000 0.000 0.259 546 D C 0.424 176.765 176.300 0.068 0.000 1.269 546 D CA -0.279 53.774 54.000 0.088 0.000 1.028 546 D CB 0.417 41.267 40.800 0.083 0.000 1.093 546 D HN 0.612 nan 8.370 nan 0.000 0.545 547 S N -1.560 114.171 115.700 0.052 0.000 2.584 547 S HA -0.139 4.331 4.470 0.000 0.000 0.240 547 S C 1.256 175.881 174.600 0.040 0.000 0.975 547 S CA 0.610 58.833 58.200 0.039 0.000 0.949 547 S CB -0.336 62.883 63.200 0.032 0.000 0.761 547 S HN 0.644 nan 8.310 nan 0.000 0.536 548 K N 0.566 120.998 120.400 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 0.179 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 1.871 110.730 108.800 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 0.675 121.373 120.570 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 1.611 39.649 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 -0.744 119.587 120.400 -0.115 0.000 2.090 552 K HA 0.493 4.813 4.320 0.000 0.000 0.250 552 K C -0.601 175.879 176.600 -0.199 0.000 1.004 552 K CA -0.669 55.502 56.287 -0.194 0.000 0.919 552 K CB 1.954 34.221 32.500 -0.388 0.000 1.045 552 K HN 0.135 nan 8.250 nan 0.000 0.471 553 V N 3.622 123.437 119.914 -0.165 0.000 2.313 553 V HA 0.339 4.459 4.120 0.000 0.000 0.278 553 V C 0.190 176.144 176.094 -0.233 0.000 1.017 553 V CA -0.740 61.461 62.300 -0.165 0.000 0.823 553 V CB 0.419 32.221 31.823 -0.036 0.000 1.010 553 V HN 0.607 nan 8.190 nan 0.000 0.443 554 I N 3.135 123.513 120.570 -0.320 0.000 2.750 554 I HA 0.741 4.911 4.170 0.000 0.000 0.308 554 I C -0.744 175.264 176.117 -0.182 0.000 1.016 554 I CA -0.872 60.249 61.300 -0.298 0.000 1.098 554 I CB 2.304 39.998 38.000 -0.509 0.000 1.279 554 I HN 0.525 nan 8.210 nan 0.000 0.454 555 I N 2.969 123.553 120.570 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 -0.041 61.357 61.300 0.163 0.000 1.053 555 I CB 1.775 39.870 38.000 0.158 0.000 1.241 555 I HN 1.032 nan 8.210 nan 0.000 0.421 556 G N 6.029 115.052 108.800 0.373 0.000 2.321 556 G HA2 0.327 4.287 3.960 0.000 0.000 0.296 556 G HA3 0.327 4.287 3.960 0.000 0.000 0.296 556 G C -3.445 171.393 174.900 -0.103 0.000 1.287 556 G CA -0.674 44.495 45.100 0.116 0.000 0.846 556 G HN 0.365 nan 8.290 nan 0.000 0.508 557 P HA 0.747 nan 4.420 nan 0.000 0.289 557 P C -0.840 175.906 177.300 -0.922 0.000 1.299 557 P CA -0.344 62.247 63.100 -0.849 0.000 0.766 557 P CB 0.614 31.892 31.700 -0.704 0.000 1.226 558 F N -2.039 117.650 119.950 -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 -0.814 57.021 58.000 -0.276 0.000 0.986 558 F CB 0.234 39.253 39.000 0.032 0.000 1.469 558 F HN 0.190 nan 8.300 nan 0.000 0.519 559 A N -0.333 122.719 122.820 0.387 0.000 2.269 559 A HA 0.578 4.898 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 -0.313 51.905 52.037 0.302 0.000 0.865 559 A CB 0.387 19.620 19.000 0.388 0.000 1.227 559 A HN 0.629 nan 8.150 nan 0.000 0.498 560 S N -0.303 115.497 115.700 0.167 0.000 2.720 560 S HA 0.420 4.890 4.470 0.000 0.000 0.222 560 S C 0.784 175.463 174.600 0.133 0.000 0.958 560 S CA 0.507 58.786 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 0.116 4.077 3.960 0.000 0.000 0.224 561 G HA3 0.116 4.077 3.960 0.000 0.000 0.224 561 G C -1.244 173.792 174.900 0.226 0.000 1.208 561 G CA -0.440 44.787 45.100 0.213 0.000 0.946 561 G HN 0.084 nan 8.290 nan 0.000 0.481 562 D N -0.209 120.401 120.400 0.350 0.000 2.340 562 D HA 0.259 4.899 4.640 0.000 0.000 0.220 562 D C 0.342 176.783 176.300 0.236 0.000 1.039 562 D CA 0.578 54.802 54.000 0.373 0.000 0.866 562 D CB 1.160 42.377 40.800 0.695 0.000 0.913 562 D HN 0.081 nan 8.370 nan 0.000 0.523 563 V N 1.289 121.229 119.914 0.043 0.000 2.495 563 V HA 0.187 4.307 4.120 0.000 0.000 0.298 563 V C 0.109 176.083 176.094 -0.200 0.000 1.031 563 V CA -0.729 61.426 62.300 -0.241 0.000 0.871 563 V CB 1.965 33.315 31.823 -0.789 0.000 0.988 563 V HN 0.044 nan 8.190 nan 0.000 0.432 564 T N 2.094 116.545 114.554 -0.171 0.000 2.729 564 T HA 0.479 4.830 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 0.439 69.277 68.868 -0.050 0.000 0.902 564 T HN 0.678 nan 8.240 nan 0.000 0.500 565 E N 3.503 123.664 120.200 -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 0.786 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 1.132 119.828 118.700 -0.006 0.000 3.184 566 N HA 0.040 4.780 4.740 0.000 0.000 0.353 566 N C 0.713 176.235 175.510 0.020 0.000 1.441 566 N CA -0.535 52.518 53.050 0.003 0.000 0.723 566 N CB 0.487 38.970 38.487 -0.008 0.000 1.547 566 N HN 0.548 nan 8.380 nan 0.000 0.624 567 E N 0.008 120.219 120.200 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 1.138 57.553 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 2.240 568 N HA 0.022 4.762 4.740 0.000 0.000 0.187 568 N C 0.505 176.038 175.510 0.039 0.000 1.042 568 N CA 0.449 53.516 53.050 0.028 0.000 0.861 568 N CB -0.108 38.388 38.487 0.015 0.000 1.026 568 N HN 0.107 nan 8.380 nan 0.000 0.441 569 I N 2.665 123.242 120.570 0.011 0.000 2.680 569 I HA -0.063 4.107 4.170 0.000 0.000 0.286 569 I C 0.001 176.163 176.117 0.075 0.000 1.144 569 I CA 0.578 61.874 61.300 -0.007 0.000 1.370 569 I CB -0.017 37.908 38.000 -0.125 0.000 1.420 569 I HN 0.027 nan 8.210 nan 0.000 0.540 570 Q N 7.338 127.264 119.800 0.209 0.000 2.379 570 Q HA 0.446 4.786 4.340 0.000 0.000 0.278 570 Q C -2.542 173.673 176.000 0.358 0.000 1.068 570 Q CA -2.013 53.951 55.803 0.269 0.000 0.816 570 Q CB 2.282 31.109 28.738 0.149 0.000 1.387 570 Q HN 0.212 nan 8.270 nan 0.000 0.413 571 P HA -0.054 nan 4.420 nan 0.000 0.266 571 P C -0.572 176.744 177.300 0.027 0.000 1.195 571 P CA -0.146 62.833 63.100 -0.201 0.000 0.768 571 P CB 0.130 31.707 31.700 -0.205 0.000 0.838 572 Y N 2.815 123.050 120.300 -0.108 0.000 2.712 572 Y HA -0.083 4.467 4.550 0.000 0.000 0.333 572 Y C 1.738 177.650 175.900 0.020 0.000 1.225 572 Y CA 0.472 58.561 58.100 -0.020 0.000 1.499 572 Y CB -0.189 38.240 38.460 -0.051 0.000 1.288 572 Y HN 0.526 nan 8.280 nan 0.000 0.575 573 T N 1.784 116.109 114.554 -0.382 0.000 2.746 573 T HA 0.145 4.495 4.350 0.000 0.000 0.267 573 T C 0.822 175.262 174.700 -0.434 0.000 1.039 573 T CA 1.021 62.907 62.100 -0.357 0.000 1.142 573 T CB -0.561 68.172 68.868 -0.225 0.000 0.866 573 T HN 0.829 nan 8.240 nan 0.000 0.444 574 G N 0.485 108.824 108.800 -0.768 0.000 2.690 574 G HA2 0.488 4.448 3.960 0.000 0.000 0.293 574 G HA3 0.488 4.448 3.960 0.000 0.000 0.293 574 G C -1.395 173.451 174.900 -0.090 0.000 1.399 574 G CA -0.959 43.950 45.100 -0.319 0.000 0.890 574 G HN 0.216 nan 8.290 nan 0.000 0.485 575 N N 0.005 118.711 118.700 0.010 0.000 2.353 575 N HA 0.189 4.929 4.740 0.000 0.000 0.248 575 N C -0.125 175.460 175.510 0.125 0.000 1.240 575 N CA 0.895 53.968 53.050 0.038 0.000 0.862 575 N CB 1.177 39.629 38.487 -0.059 0.000 1.086 575 N HN 0.602 nan 8.380 nan 0.000 0.453 576 D N 0.854 121.385 120.400 0.218 0.000 3.982 576 D HA 0.023 4.663 4.640 0.000 0.000 0.231 576 D C -1.312 175.258 176.300 0.451 0.000 0.891 576 D CA -0.079 54.118 54.000 0.329 0.000 0.755 576 D CB -1.006 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 -1.696 118.261 119.950 0.011 0.000 3.737 577 F HA 0.523 5.050 4.527 0.000 0.000 0.327 577 F C -1.593 174.169 175.800 -0.063 0.000 1.053 577 F CA -1.202 56.782 58.000 -0.027 0.000 0.825 577 F CB 0.085 39.052 39.000 -0.056 0.000 1.651 577 F HN -0.292 nan 8.300 nan 0.000 0.485 578 N N 1.591 120.272 118.700 -0.032 0.000 2.457 578 N HA 0.356 5.096 4.740 0.000 0.000 0.250 578 N C -1.326 174.072 175.510 -0.187 0.000 0.982 578 N CA -0.685 52.277 53.050 -0.146 0.000 0.941 578 N CB 1.515 39.992 38.487 -0.016 0.000 1.120 578 N HN 0.494 nan 8.380 nan 0.000 0.505 579 K N 1.172 121.379 120.400 -0.321 0.000 2.098 579 K HA 0.449 4.769 4.320 0.000 0.000 0.261 579 K C 0.062 176.664 176.600 0.002 0.000 0.987 579 K CA -0.875 55.334 56.287 -0.129 0.000 0.916 579 K CB 0.992 33.452 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 -0.102 176.787 176.870 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 42.107 42.059 0.025 0.000 1.267 580 L HN 0.674 nan 8.230 nan 0.000 0.457 581 A N 1.975 124.797 122.820 0.005 0.000 2.526 581 A HA 0.175 4.495 4.320 0.000 0.000 0.267 581 A C 0.460 178.041 177.584 -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 0.645 176.154 175.510 -0.002 0.000 1.334 582 N CA 0.294 53.335 53.050 -0.015 0.000 1.202 582 N CB -0.306 38.166 38.487 -0.024 0.000 1.485 582 N HN 0.486 nan 8.380 nan 0.000 0.549 583 S N -1.121 114.581 115.700 0.004 0.000 2.500 583 S HA -0.096 4.374 4.470 0.000 0.000 0.239 583 S C 0.620 175.233 174.600 0.021 0.000 0.989 583 S CA 0.582 58.788 58.200 0.010 0.000 0.951 583 S CB 0.067 63.274 63.200 0.011 0.000 0.759 583 S HN 0.366 nan 8.310 nan 0.000 0.523 584 D N 0.346 120.763 120.400 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 1.945 110.754 108.800 0.015 0.000 2.225 585 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 585 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 585 G C 0.545 175.435 174.900 -0.017 0.000 0.988 585 G CA 0.014 45.117 45.100 0.005 0.000 0.625 585 G HN 0.303 nan 8.290 nan 0.000 0.527 586 R N 0.777 121.252 120.500 -0.043 0.000 2.774 586 R HA 0.531 4.871 4.340 0.000 0.000 0.269 586 R C -0.075 176.128 176.300 -0.162 0.000 1.068 586 R CA 0.593 56.632 56.100 -0.101 0.000 1.180 586 R CB 0.419 30.597 30.300 -0.205 0.000 1.077 586 R HN 0.421 nan 8.270 nan 0.000 0.513 587 D N -0.119 120.159 120.400 -0.204 0.000 2.127 587 D HA 0.135 4.775 4.640 0.000 0.000 0.167 587 D C -1.594 174.531 176.300 -0.291 0.000 1.210 587 D CA -0.601 53.207 54.000 -0.319 0.000 0.976 587 D CB 0.354 41.069 40.800 -0.142 0.000 1.975 587 D HN 0.459 nan 8.370 nan 0.000 0.527 588 K N 3.040 123.169 120.400 -0.452 0.000 2.606 588 K HA 0.291 4.611 4.320 0.000 0.000 0.259 588 K C -1.592 174.738 176.600 -0.450 0.000 1.001 588 K CA -0.596 55.489 56.287 -0.336 0.000 0.881 588 K CB 1.237 33.612 32.500 -0.208 0.000 1.288 588 K HN 0.276 nan 8.250 nan 0.000 0.452 589 Y N 1.023 121.231 120.300 -0.152 0.000 2.528 589 Y HA 0.490 5.040 4.550 0.000 0.000 0.335 589 Y C -0.393 175.297 175.900 -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 -0.307 120.123 120.300 0.217 0.000 2.425 590 Y HA 0.497 5.047 4.550 0.000 0.000 0.344 590 Y C -0.508 175.377 175.900 -0.025 0.000 0.969 590 Y CA -1.389 56.748 58.100 0.061 0.000 1.052 590 Y CB 1.550 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 5.066 125.031 119.914 0.084 0.000 2.655 591 V HA 0.034 4.154 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 62.723 62.300 -0.065 0.000 1.095 591 V CB 0.429 32.196 31.823 -0.094 0.000 0.952 591 V HN 0.793 nan 8.190 nan 0.000 0.485 592 I N 1.163 121.712 120.570 -0.035 0.000 4.026 592 I HA 0.777 4.947 4.170 0.000 0.000 0.324 592 I C 0.392 176.550 176.117 0.068 0.000 1.474 592 I CA 0.133 61.438 61.300 0.007 0.000 1.107 592 I CB 0.569 38.561 38.000 -0.013 0.000 1.345 592 I HN 0.708 nan 8.210 nan 0.000 0.531 593 G N 1.501 110.337 108.800 0.059 0.000 2.452 593 G HA2 0.470 4.430 3.960 0.000 0.000 0.224 593 G HA3 0.470 4.430 3.960 0.000 0.000 0.224 593 G C -1.937 173.001 174.900 0.064 0.000 1.208 593 G CA -0.025 45.157 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 0.508 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 1.076 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 3.722 122.330 118.700 -0.152 0.000 2.469 596 N HA 0.207 4.947 4.740 0.000 0.000 0.239 596 N C 0.201 175.682 175.510 -0.048 0.000 1.053 596 N CA -0.318 52.690 53.050 -0.070 0.000 0.937 596 N CB 0.466 38.944 38.487 -0.015 0.000 1.163 596 N HN 0.563 nan 8.380 nan 0.000 0.509 597 Y N 3.729 124.057 120.300 0.047 0.000 2.114 597 Y HA -0.067 4.483 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 1.333 59.462 58.100 0.048 0.000 1.135 597 Y CB -1.192 37.290 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 1.359 178.708 177.300 0.082 0.000 1.162 598 P CA 2.369 65.537 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 -0.467 122.390 122.820 0.063 0.000 2.121 599 A HA -0.083 4.237 4.320 0.000 0.000 0.218 599 A C 0.619 178.229 177.584 0.043 0.000 1.154 599 A CA 1.147 53.207 52.037 0.038 0.000 0.679 599 A CB -1.532 17.480 19.000 0.020 0.000 0.795 599 A HN 0.260 nan 8.150 nan 0.000 0.458 600 D N -1.446 118.994 120.400 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 39.147 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 0.129 176.226 176.094 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 4.818 125.401 120.570 0.020 0.000 2.447 602 I HA 0.565 4.735 4.170 0.000 0.000 0.287 602 I C -1.392 174.771 176.117 0.076 0.000 1.023 602 I CA -0.594 60.742 61.300 0.061 0.000 1.083 602 I CB 1.954 40.018 38.000 0.107 0.000 1.245 602 I HN 0.835 nan 8.210 nan 0.000 0.434 603 Y N 7.160 127.447 120.300 -0.021 0.000 2.425 603 Y HA 0.687 5.237 4.550 0.000 0.000 0.344 603 Y C -1.284 174.651 175.900 0.059 0.000 0.969 603 Y CA -0.738 57.307 58.100 -0.091 0.000 1.052 603 Y CB 1.718 40.119 38.460 -0.099 0.000 1.215 603 Y HN 0.695 nan 8.280 nan 0.000 0.451 604 W N 5.421 126.284 121.300 -0.728 0.000 3.042 604 W HA 0.678 5.338 4.660 0.000 0.000 0.342 604 W C -2.341 173.674 176.519 -0.842 0.000 1.240 604 W CA -1.101 55.884 57.345 -0.600 0.000 1.166 604 W CB 1.293 30.561 29.460 -0.320 0.000 1.469 604 W HN 0.505 nan 8.180 nan 0.000 0.579 605 N N 1.850 120.411 118.700 -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 52.353 53.050 -0.365 0.000 0.882 605 N CB 1.303 39.647 38.487 -0.239 0.000 1.481 605 N HN 0.695 nan 8.380 nan 0.000 0.547 606 I N 1.337 121.559 120.570 -0.580 0.000 2.614 606 I HA -0.154 4.016 4.170 0.000 0.000 0.258 606 I C 2.120 178.041 176.117 -0.328 0.000 1.189 606 I CA 0.885 61.897 61.300 -0.481 0.000 1.462 606 I CB -0.008 37.624 38.000 -0.613 0.000 1.092 606 I HN 0.557 nan 8.210 nan 0.000 0.442 607 A N 0.976 123.552 122.820 -0.407 0.000 2.186 607 A HA -0.198 4.122 4.320 0.000 0.000 0.219 607 A C 2.240 179.808 177.584 -0.027 0.000 1.159 607 A CA 1.350 53.366 52.037 -0.035 0.000 0.680 607 A CB -0.446 18.595 19.000 0.067 0.000 0.787 607 A HN 0.390 nan 8.150 nan 0.000 0.467 608 K N -0.196 120.167 120.400 -0.062 0.000 2.155 608 K HA 0.022 4.342 4.320 0.000 0.000 0.203 608 K C 1.096 177.671 176.600 -0.041 0.000 1.052 608 K CA 1.046 57.318 56.287 -0.025 0.000 0.948 608 K CB -0.382 32.116 32.500 -0.003 0.000 0.728 608 K HN 0.799 nan 8.250 nan 0.000 0.448 609 I N -1.398 119.129 120.570 -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 -0.661 60.562 61.300 -0.129 0.000 0.839 609 I CB 0.331 38.183 38.000 -0.246 0.000 1.644 609 I HN -0.133 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 -0.743 174.826 175.510 0.098 0.000 1.191 610 N CA -0.106 52.955 53.050 0.019 0.000 0.885 610 N CB 0.498 38.983 38.487 -0.004 0.000 1.162 610 N HN 0.435 nan 8.380 nan 0.000 0.512 611 L N 1.111 122.436 121.223 0.170 0.000 2.305 611 L HA 0.308 4.649 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 0.401 0.000 1.157 611 L HN -0.093 nan 8.230 nan 0.000 0.436 612 T N -0.217 114.544 114.554 0.345 0.000 2.889 612 T HA 0.077 4.427 4.350 0.000 0.000 0.291 612 T C 1.303 176.211 174.700 0.348 0.000 0.995 612 T CA -0.500 61.744 62.100 0.240 0.000 1.092 612 T CB 1.485 70.420 68.868 0.112 0.000 0.954 612 T HN 0.778 nan 8.240 nan 0.000 0.506 613 S N 1.661 117.407 115.700 0.077 0.000 2.440 613 S HA -0.201 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 0.970 59.358 58.200 0.313 0.000 0.980 613 S CB -0.410 62.664 63.200 -0.209 0.000 0.775 613 S HN 0.684 nan 8.310 nan 0.000 0.499 614 E N 1.783 122.090 120.200 0.178 0.000 2.118 614 E HA -0.013 4.337 4.350 0.000 0.000 0.195 614 E C 1.678 178.324 176.600 0.076 0.000 0.992 614 E CA 0.972 57.435 56.400 0.105 0.000 0.804 614 E CB -0.226 29.501 29.700 0.045 0.000 0.741 614 E HN 0.554 nan 8.360 nan 0.000 0.458 615 K N -0.266 120.160 120.400 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 0.164 56.353 56.287 -0.163 0.000 1.063 615 K CB 0.006 32.464 32.500 -0.069 0.000 0.839 615 K HN 0.081 nan 8.250 nan 0.000 0.505 616 F N 0.522 120.636 119.950 0.274 0.000 2.536 616 F HA 0.118 4.645 4.527 0.000 0.000 0.322 616 F C 1.204 176.980 175.800 -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 40.606 39.000 0.095 0.000 1.181 616 F HN -0.012 nan 8.300 nan 0.000 0.438 617 E N 0.946 121.202 120.200 0.094 0.000 2.160 617 E HA -0.110 4.240 4.350 0.000 0.000 0.195 617 E C 0.622 177.176 176.600 -0.077 0.000 0.991 617 E CA 1.167 57.575 56.400 0.014 0.000 0.810 617 E CB -0.247 29.474 29.700 0.034 0.000 0.742 617 E HN 0.378 nan 8.360 nan 0.000 0.466 618 V N -2.240 117.508 119.914 -0.276 0.000 3.403 618 V HA 0.172 4.292 4.120 0.000 0.000 0.305 618 V C 0.871 176.750 176.094 -0.357 0.000 1.060 618 V CA -0.747 61.332 62.300 -0.368 0.000 1.053 618 V CB 1.583 33.097 31.823 -0.515 0.000 1.198 618 V HN 0.081 nan 8.190 nan 0.000 0.447 619 Q N -0.594 119.115 119.800 -0.152 0.000 2.589 619 Q HA 0.211 4.551 4.340 0.000 0.000 0.216 619 Q C 0.879 176.961 176.000 0.137 0.000 0.774 619 Q CA 0.844 56.696 55.803 0.081 0.000 0.909 619 Q CB 0.777 29.553 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 0.664 121.317 120.570 0.138 0.000 3.264 621 I HA 0.749 4.919 4.170 0.000 0.000 0.315 621 I C -1.042 175.156 176.117 0.136 0.000 1.154 621 I CA -1.218 60.185 61.300 0.171 0.000 0.962 621 I CB 2.321 40.489 38.000 0.281 0.000 1.265 621 I HN 0.393 nan 8.210 nan 0.000 0.463 622 E N 2.473 122.735 120.200 0.103 0.000 2.183 622 E HA 0.516 4.866 4.350 0.000 0.000 0.271 622 E C -1.477 175.030 176.600 -0.155 0.000 0.919 622 E CA -0.792 55.559 56.400 -0.081 0.000 0.781 622 E CB 2.916 32.515 29.700 -0.168 0.000 1.140 622 E HN 0.496 nan 8.360 nan 0.000 0.402 623 L N 3.364 124.456 121.223 -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 -0.675 54.128 54.840 -0.061 0.000 0.846 623 L CB 0.225 42.351 42.059 0.112 0.000 1.220 623 L HN 0.401 nan 8.230 nan 0.000 0.423 624 Y N 2.674 123.078 120.300 0.172 0.000 2.342 624 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 624 Y C 0.664 176.625 175.900 0.103 0.000 1.067 624 Y CA -0.331 57.846 58.100 0.127 0.000 1.128 624 Y CB 1.862 40.361 38.460 0.066 0.000 1.200 624 Y HN 0.645 nan 8.280 nan 0.000 0.464 625 S N 0.306 116.104 115.700 0.163 0.000 2.564 625 S HA 0.633 5.103 4.470 0.000 0.000 0.274 625 S C -1.756 172.812 174.600 -0.053 0.000 1.124 625 S CA -1.218 56.977 58.200 -0.009 0.000 0.869 625 S CB 1.928 64.975 63.200 -0.254 0.000 1.105 625 S HN 0.582 nan 8.310 nan 0.000 0.472 626 D N 0.345 120.719 120.400 -0.043 0.000 2.278 626 D HA 0.691 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 52.192 54.000 -0.043 0.000 0.834 626 D CB 1.065 41.858 40.800 -0.013 0.000 1.194 626 D HN 0.251 nan 8.370 nan 0.000 0.481 627 P HA 0.154 nan 4.420 nan 0.000 0.274 627 P C 0.383 177.666 177.300 -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 32.263 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 0.133 4.483 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 68.364 68.868 0.004 0.000 1.005 628 T HN 0.315 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 0.323 176.607 176.300 -0.026 0.000 1.150 629 D CA -0.419 53.574 54.000 -0.012 0.000 0.870 629 D CB 0.925 41.695 40.800 -0.050 0.000 1.153 629 D HN -0.048 nan 8.370 nan 0.000 0.457 630 D N 0.703 121.084 120.400 -0.031 0.000 2.340 630 D HA 0.034 4.674 4.640 0.000 0.000 0.220 630 D C -0.270 175.984 176.300 -0.077 0.000 1.039 630 D CA 0.401 54.379 54.000 -0.037 0.000 0.866 630 D CB 0.578 41.359 40.800 -0.031 0.000 0.913 630 D HN 0.075 nan 8.370 nan 0.000 0.523 631 V N 2.137 121.964 119.914 -0.145 0.000 2.668 631 V HA 0.223 4.343 4.120 0.000 0.000 0.304 631 V C -0.578 175.193 176.094 -0.539 0.000 1.071 631 V CA -0.835 61.290 62.300 -0.292 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 4.772 125.142 120.570 -0.333 0.000 2.336 632 I HA 0.492 4.662 4.170 0.000 0.000 0.292 632 I C -0.566 175.342 176.117 -0.348 0.000 0.991 632 I CA -0.229 60.900 61.300 -0.285 0.000 1.227 632 I CB 1.013 38.995 38.000 -0.031 0.000 1.366 632 I HN 0.379 nan 8.210 nan 0.000 0.466 633 F N 3.427 123.416 119.950 0.065 0.000 2.420 633 F HA 0.415 4.942 4.527 0.000 0.000 0.342 633 F C 1.175 176.994 175.800 0.032 0.000 1.113 633 F CA -0.640 57.387 58.000 0.046 0.000 1.059 633 F CB 1.510 40.531 39.000 0.034 0.000 1.128 633 F HN 0.496 nan 8.300 nan 0.000 0.475 634 T N 1.630 116.303 114.554 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 0.127 62.290 62.100 0.106 0.000 0.942 634 T CB 1.535 70.443 68.868 0.067 0.000 1.387 634 T HN 0.904 nan 8.240 nan 0.000 0.557 635 R N -0.955 119.573 120.500 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 0.659 120.936 120.400 -0.204 0.000 2.422 636 D HA 0.316 4.956 4.640 0.000 0.000 0.227 636 D C 0.405 176.231 176.300 -0.789 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 0.717 175.508 174.900 -0.183 0.000 0.982 637 G CA 0.162 44.984 45.100 -0.463 0.000 0.632 637 G HN 0.494 nan 8.290 nan 0.000 0.529 638 S N -0.253 115.344 115.700 -0.172 0.000 2.586 638 S HA 0.759 5.230 4.470 0.000 0.000 0.274 638 S C -0.459 174.124 174.600 -0.029 0.000 1.281 638 S CA -0.004 58.126 58.200 -0.116 0.000 1.035 638 S CB 1.773 64.912 63.200 -0.102 0.000 0.962 638 S HN 1.104 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 0.514 4.855 4.340 0.000 0.000 0.264 639 L C -1.541 175.272 176.870 -0.095 0.000 0.940 639 L CA -0.086 54.670 54.840 -0.139 0.000 0.903 639 L CB 1.248 43.123 42.059 -0.307 0.000 1.306 639 L HN 0.638 nan 8.230 nan 0.000 0.410 640 I N 5.514 126.049 120.570 -0.058 0.000 2.322 640 I HA 0.436 4.606 4.170 0.000 0.000 0.292 640 I C -0.289 175.868 176.117 0.067 0.000 1.060 640 I CA -0.457 60.827 61.300 -0.028 0.000 1.309 640 I CB 1.378 39.374 38.000 -0.007 0.000 1.415 640 I HN 0.391 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 -1.520 174.519 176.094 -0.092 0.000 1.084 641 V CA -0.688 61.603 62.300 -0.014 0.000 0.963 641 V CB 2.586 34.318 31.823 -0.153 0.000 1.025 641 V HN 0.528 nan 8.190 nan 0.000 0.432 642 F N 4.513 124.178 119.950 -0.475 0.000 2.513 642 F HA 0.602 5.129 4.527 0.000 0.000 0.358 642 F C 0.029 175.641 175.800 -0.313 0.000 1.118 642 F CA -0.223 57.343 58.000 -0.724 0.000 1.037 642 F CB 1.200 39.128 39.000 -1.788 0.000 1.276 642 F HN 0.446 nan 8.300 nan 0.000 0.446 643 E N 4.972 124.863 120.200 -0.515 0.000 3.167 643 E HA 0.060 4.410 4.350 0.000 0.000 0.212 643 E C 0.287 176.554 176.600 -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 0.823 nan 8.360 nan 0.000 0.422 644 N N 2.128 120.308 118.700 -0.866 0.000 2.058 644 N HA -0.215 4.525 4.740 0.000 0.000 0.191 644 N C 1.312 176.625 175.510 -0.329 0.000 1.037 644 N CA 2.255 54.928 53.050 -0.628 0.000 0.848 644 N CB 0.246 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 0.396 120.645 120.400 -0.251 0.000 2.191 645 D HA -0.254 4.387 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 55.306 54.000 -0.167 0.000 0.865 645 D CB -0.770 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 -1.972 119.135 121.223 -0.194 0.000 2.640 646 L HA 0.285 4.625 4.340 0.000 0.000 0.230 646 L C 0.450 177.174 176.870 -0.244 0.000 1.123 646 L CA -0.164 54.568 54.840 -0.179 0.000 0.900 646 L CB 0.311 42.272 42.059 -0.164 0.000 1.146 646 L HN -0.114 nan 8.230 nan 0.000 0.484 647 R N -0.873 119.442 120.500 -0.309 0.000 2.568 647 R HA 0.214 4.554 4.340 0.000 0.000 0.232 647 R C -2.341 173.714 176.300 -0.408 0.000 1.412 647 R CA -0.953 54.879 56.100 -0.447 0.000 1.492 647 R CB 0.041 30.065 30.300 -0.461 0.000 1.441 647 R HN -0.102 nan 8.270 nan 0.000 0.768 648 P HA -0.125 nan 4.420 nan 0.000 0.220 648 P C 0.625 177.822 177.300 -0.172 0.000 1.152 648 P CA 0.794 63.770 63.100 -0.206 0.000 0.812 648 P CB 0.235 31.843 31.700 -0.153 0.000 0.792 649 Q N -0.914 118.726 119.800 -0.265 0.000 2.325 649 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 649 Q C 0.508 176.489 176.000 -0.032 0.000 0.988 649 Q CA 1.369 57.043 55.803 -0.214 0.000 0.887 649 Q CB -1.322 27.195 28.738 -0.367 0.000 0.915 649 Q HN 0.423 nan 8.270 nan 0.000 0.440 650 Y N 0.794 121.065 120.300 -0.048 0.000 2.883 650 Y HA 0.515 5.065 4.550 0.000 0.000 0.385 650 Y C -0.317 175.623 175.900 0.066 0.000 1.067 650 Y CA -0.904 57.206 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 1.564 122.904 121.223 0.196 0.000 3.992 651 L HA 0.139 4.479 4.340 0.000 0.000 0.266 651 L C -1.143 175.791 176.870 0.107 0.000 1.014 651 L CA -0.272 54.674 54.840 0.176 0.000 1.217 651 L CB 1.592 43.783 42.059 0.220 0.000 1.997 651 L HN 0.187 nan 8.230 nan 0.000 0.604 652 T N 2.861 117.472 114.554 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 1.219 70.115 68.868 0.047 0.000 0.948 652 T HN 0.375 nan 8.240 nan 0.000 0.438 653 I N 3.722 124.329 120.570 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 -0.681 60.657 61.300 0.062 0.000 1.195 653 I CB 1.107 39.142 38.000 0.059 0.000 1.350 653 I HN 0.631 nan 8.210 nan 0.000 0.464 654 D N 8.082 128.516 120.400 0.058 0.000 2.412 654 D HA 0.372 5.013 4.640 0.000 0.000 0.224 654 D C -0.182 176.165 176.300 0.078 0.000 1.093 654 D CA -0.390 53.646 54.000 0.059 0.000 0.850 654 D CB 1.916 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 1.420 122.708 121.223 0.108 0.000 2.468 655 L HA 0.365 4.705 4.340 0.000 0.000 0.254 655 L C 0.667 177.617 176.870 0.134 0.000 1.171 655 L CA -0.072 54.874 54.840 0.176 0.000 0.809 655 L CB 0.429 42.661 42.059 0.288 0.000 1.155 655 L HN 0.329 nan 8.230 nan 0.000 0.473 656 E N 0.478 120.744 120.200 0.110 0.000 2.307 656 E HA 0.417 4.767 4.350 0.000 0.000 0.280 656 E C -2.784 173.613 176.600 -0.338 0.000 0.900 656 E CA -1.695 54.675 56.400 -0.051 0.000 0.790 656 E CB 2.316 31.992 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 -1.048 176.015 177.300 -0.395 0.000 1.258 657 P CA -0.701 61.939 63.100 -0.766 0.000 0.824 657 P CB 0.913 32.374 31.700 -0.398 0.000 1.038 658 I N 0.929 121.279 120.570 -0.366 0.000 2.545 658 I HA 0.237 4.407 4.170 0.000 0.000 0.292 658 I C 0.118 176.166 176.117 -0.115 0.000 1.040 658 I CA -0.855 60.334 61.300 -0.185 0.000 1.068 658 I CB 1.624 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 5.208 120.862 115.700 -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 0.483 63.661 63.200 -0.038 0.000 0.873 659 S HN 0.601 nan 8.310 nan 0.000 0.516 660 Q N 1.216 120.996 119.800 -0.034 0.000 2.443 660 Q HA 0.432 4.772 4.340 0.000 0.000 0.232 660 Q C -0.690 175.297 176.000 -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 29.109 28.738 -0.061 0.000 1.256 660 Q HN 0.620 nan 8.270 nan 0.000 0.519 661 L N 1.980 123.195 121.223 -0.013 0.000 2.342 661 L HA 0.411 4.751 4.340 0.000 0.000 0.271 661 L C -0.839 176.058 176.870 0.044 0.000 1.008 661 L CA -0.241 54.607 54.840 0.013 0.000 0.818 661 L CB 1.455 43.524 42.059 0.017 0.000 1.296 661 L HN 1.047 nan 8.230 nan 0.000 0.427 662 E N 2.957 123.197 120.200 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 0.460 nan 8.360 nan 0.000 0.365 663 H N 3.314 122.420 119.070 0.061 0.000 2.716 663 H HA 0.339 4.895 4.556 0.000 0.000 0.260 663 H C -1.081 174.326 175.328 0.130 0.000 1.280 663 H CA -0.192 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 3.496 122.553 119.070 -0.023 0.000 5.098 664 H HA 0.156 4.712 4.556 0.000 0.000 0.765 664 H C -1.160 173.969 175.328 -0.332 0.000 1.956 664 H CA -0.149 55.771 56.048 -0.215 0.000 1.594 664 H CB 0.022 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