REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h3w_1_G DATA FIRST_RESID 340 DATA SEQUENCE VTATDYDTFV SERFGSIIQA VQTFTDSTKP GYAFIAAKPK SGLYLTTVQR DATA SEQUENCE EDIKNYLKDY NLAPITPSII SPNYLFIKTN LKVTYALNKL QESEQWLEGQ DATA SEQUENCE IIDKIDRYYT EDVEIFNSSF AKSKMLTYVD DADHSVIGSS ATIQMVREVQ DATA SEQUENCE NFYKTPEAGI KYNNQIKDRS MESNTFSFNS GRKVVNPDTG LEEDVLYDVR DATA SEQUENCE IVSTDRDSKG IGKVIIGPFA SGDVTENENI QPYTGNDFNK LANSDGRDKY DATA SEQUENCE YVIGEINYPA DVIYWNIAKI NLTSEKFEVQ TIELYSDPTD DVIFTRDGSL DATA SEQUENCE IVFENDLRPQ YLTIDLEPIS QLEHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 340 V HA 0.000 nan 4.120 nan 0.000 0.244 340 V C 0.000 176.508 176.094 0.690 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 -1.672 112.896 114.554 0.023 0.000 0.547 341 T HA 0.129 4.479 4.350 0.000 0.000 0.773 341 T C 0.765 175.127 174.700 -0.564 0.000 0.992 341 T CA 0.757 62.753 62.100 -0.174 0.000 4.073 341 T CB -1.360 67.521 68.868 0.022 0.000 2.301 341 T HN 2.745 nan 8.240 nan 0.000 0.397 342 A N 3.467 125.941 122.820 -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 54.334 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 1.651 176.422 174.700 0.117 0.000 1.039 343 T CA 1.773 63.883 62.100 0.017 0.000 1.142 343 T CB -0.471 68.409 68.868 0.021 0.000 0.866 343 T HN 0.465 nan 8.240 nan 0.000 0.444 344 D N -0.203 120.311 120.400 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 1.387 121.728 120.300 0.069 0.000 2.224 345 Y HA -0.093 4.458 4.550 0.000 0.000 0.289 345 Y C 2.122 178.083 175.900 0.103 0.000 1.146 345 Y CA 0.321 58.457 58.100 0.060 0.000 1.182 345 Y CB -1.044 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 -0.390 120.145 120.400 0.225 0.000 2.123 346 D HA -0.164 4.477 4.640 0.000 0.000 0.196 346 D C 2.336 178.735 176.300 0.165 0.000 0.992 346 D CA 2.243 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 -1.145 113.517 114.554 0.181 0.000 2.569 347 T HA -0.259 4.091 4.350 0.000 0.000 0.263 347 T C 1.948 176.762 174.700 0.191 0.000 1.074 347 T CA 1.092 63.283 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 1.428 121.430 119.950 0.086 0.000 2.105 348 F HA -0.230 4.298 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 1.961 60.006 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 0.353 0.000 3.125 349 V HA -0.061 4.059 4.120 0.000 0.000 0.249 349 V C 1.796 178.065 176.094 0.292 0.000 1.113 349 V CA 1.290 63.822 62.300 0.386 0.000 1.106 349 V CB 0.096 32.041 31.823 0.204 0.000 0.768 349 V HN 0.112 nan 8.190 nan 0.000 0.468 350 S N -0.056 115.756 115.700 0.185 0.000 2.727 350 S HA -0.001 4.469 4.470 0.000 0.000 0.226 350 S C 1.310 175.976 174.600 0.109 0.000 0.963 350 S CA 0.742 59.026 58.200 0.140 0.000 0.950 350 S CB -0.242 63.022 63.200 0.108 0.000 0.779 350 S HN 0.698 nan 8.310 nan 0.000 0.532 351 E N -0.185 120.081 120.200 0.110 0.000 3.635 351 E HA 0.223 4.573 4.350 0.000 0.000 0.183 351 E C 1.535 178.141 176.600 0.010 0.000 1.263 351 E CA -0.539 55.877 56.400 0.027 0.000 1.427 351 E CB -0.059 29.603 29.700 -0.064 0.000 1.724 351 E HN -0.032 nan 8.360 nan 0.000 0.520 352 R N 0.187 120.679 120.500 -0.014 0.000 2.261 352 R HA -0.074 4.266 4.340 0.000 0.000 0.236 352 R C 1.100 177.149 176.300 -0.417 0.000 1.141 352 R CA 1.330 57.311 56.100 -0.197 0.000 1.001 352 R CB -0.072 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 -2.289 117.732 119.950 0.117 0.000 2.784 353 F HA 0.260 4.787 4.527 0.000 0.000 0.316 353 F C 1.619 177.486 175.800 0.113 0.000 1.026 353 F CA -0.030 58.066 58.000 0.161 0.000 1.188 353 F CB -0.347 38.849 39.000 0.326 0.000 0.999 353 F HN -0.081 nan 8.300 nan 0.000 0.605 354 G N 1.237 110.187 108.800 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 0.928 175.902 174.900 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 0.084 115.877 115.700 0.156 0.000 3.552 355 S HA 0.096 4.566 4.470 0.000 0.000 0.251 355 S C 1.493 176.168 174.600 0.124 0.000 1.119 355 S CA 0.444 58.715 58.200 0.118 0.000 0.830 355 S CB 0.102 63.366 63.200 0.107 0.000 0.946 355 S HN 0.742 nan 8.310 nan 0.000 0.470 356 I N 0.552 121.224 120.570 0.171 0.000 3.762 356 I HA 0.560 4.730 4.170 0.000 0.000 0.333 356 I C -0.815 175.392 176.117 0.151 0.000 1.566 356 I CA -0.317 61.074 61.300 0.151 0.000 1.129 356 I CB -0.069 38.033 38.000 0.169 0.000 1.218 356 I HN 0.261 nan 8.210 nan 0.000 0.456 357 I N 1.325 121.980 120.570 0.143 0.000 2.533 357 I HA 0.232 4.402 4.170 0.000 0.000 0.290 357 I C 0.716 176.888 176.117 0.092 0.000 1.056 357 I CA -0.197 61.167 61.300 0.107 0.000 1.057 357 I CB 2.893 40.953 38.000 0.099 0.000 1.240 357 I HN 0.132 nan 8.210 nan 0.000 0.423 358 Q N 4.851 124.695 119.800 0.073 0.000 2.324 358 Q HA 0.354 4.694 4.340 0.000 0.000 0.207 358 Q C 0.120 176.169 176.000 0.083 0.000 0.928 358 Q CA 0.458 56.298 55.803 0.061 0.000 0.890 358 Q CB 0.854 29.609 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 -1.532 176.304 177.584 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 0.630 120.756 119.914 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 61.633 62.300 0.038 0.000 0.894 360 V CB 1.734 33.564 31.823 0.011 0.000 1.004 360 V HN 0.804 nan 8.190 nan 0.000 0.424 361 Q N 2.023 121.344 119.800 -0.799 0.000 2.401 361 Q HA 0.416 4.756 4.340 0.000 0.000 0.260 361 Q C -0.550 175.323 176.000 -0.211 0.000 1.034 361 Q CA -0.137 55.247 55.803 -0.698 0.000 0.737 361 Q CB 1.959 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 5.367 119.833 114.554 -0.147 0.000 2.794 362 T HA 0.417 4.767 4.350 0.000 0.000 0.304 362 T C -0.127 174.515 174.700 -0.096 0.000 0.973 362 T CA -0.144 61.857 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 0.485 120.374 119.950 -0.101 0.000 2.575 363 F HA 0.867 5.394 4.527 0.000 0.000 0.330 363 F C 0.106 175.927 175.800 0.035 0.000 1.056 363 F CA -1.228 56.739 58.000 -0.055 0.000 0.964 363 F CB 1.315 40.284 39.000 -0.051 0.000 1.258 363 F HN 0.244 nan 8.300 nan 0.000 0.484 364 T N 0.335 114.986 114.554 0.161 0.000 2.841 364 T HA 0.335 4.685 4.350 0.000 0.000 0.283 364 T C -1.542 173.345 174.700 0.313 0.000 1.000 364 T CA -0.521 61.655 62.100 0.126 0.000 0.977 364 T CB 1.075 69.937 68.868 -0.009 0.000 0.979 364 T HN 0.828 nan 8.240 nan 0.000 0.446 365 D N 2.333 122.993 120.400 0.435 0.000 2.249 365 D HA 0.324 4.964 4.640 0.000 0.000 0.246 365 D C 1.434 177.860 176.300 0.210 0.000 1.114 365 D CA -0.227 53.985 54.000 0.353 0.000 0.854 365 D CB 1.329 42.374 40.800 0.408 0.000 1.132 365 D HN 0.530 nan 8.370 nan 0.000 0.461 366 S N 1.445 117.222 115.700 0.129 0.000 2.507 366 S HA -0.114 4.357 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 0.563 58.809 58.200 0.078 0.000 0.944 366 S CB -0.010 63.218 63.200 0.046 0.000 0.762 366 S HN 0.492 nan 8.310 nan 0.000 0.526 367 T N 1.552 116.159 114.554 0.088 0.000 3.054 367 T HA 0.168 4.519 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 0.517 62.660 62.100 0.072 0.000 1.121 367 T CB -0.021 68.875 68.868 0.047 0.000 0.912 367 T HN 0.430 nan 8.240 nan 0.000 0.489 368 K N 2.247 122.758 120.400 0.187 0.000 2.606 368 K HA 0.312 4.632 4.320 0.000 0.000 0.196 368 K C -2.897 173.832 176.600 0.215 0.000 1.048 368 K CA -1.677 54.770 56.287 0.267 0.000 1.017 368 K CB 1.680 34.447 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 0.527 32.214 31.700 -0.021 0.000 0.926 370 G N -0.995 107.708 108.800 -0.162 0.000 2.216 370 G HA2 -0.296 3.664 3.960 0.000 0.000 0.269 370 G HA3 -0.296 3.664 3.960 0.000 0.000 0.269 370 G C -0.266 174.390 174.900 -0.407 0.000 0.981 370 G CA 0.241 45.174 45.100 -0.278 0.000 0.658 370 G HN 0.516 nan 8.290 nan 0.000 0.539 371 Y N 0.524 120.674 120.300 -0.250 0.000 2.331 371 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 371 Y C 0.511 175.988 175.900 -0.704 0.000 0.976 371 Y CA -0.449 57.354 58.100 -0.495 0.000 1.137 371 Y CB 1.943 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 5.567 128.143 122.820 -0.407 0.000 2.256 372 A HA 0.605 4.926 4.320 0.000 0.000 0.317 372 A C -1.207 176.055 177.584 -0.536 0.000 1.318 372 A CA -0.459 51.333 52.037 -0.408 0.000 0.894 372 A CB -0.184 18.720 19.000 -0.161 0.000 1.165 372 A HN 0.712 nan 8.150 nan 0.000 0.525 373 F N 3.040 122.719 119.950 -0.453 0.000 2.394 373 F HA 0.471 4.999 4.527 0.000 0.000 0.340 373 F C 0.440 175.812 175.800 -0.713 0.000 1.105 373 F CA -0.566 57.036 58.000 -0.663 0.000 1.124 373 F CB 1.478 39.838 39.000 -1.066 0.000 1.145 373 F HN 0.335 nan 8.300 nan 0.000 0.505 374 I N 3.138 123.586 120.570 -0.203 0.000 2.464 374 I HA 0.377 4.547 4.170 0.000 0.000 0.277 374 I C -0.021 176.047 176.117 -0.081 0.000 1.040 374 I CA -0.864 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 4.906 127.717 122.820 -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 0.042 0.000 1.084 375 A CA -0.174 51.900 52.037 0.062 0.000 0.781 375 A CB 0.508 19.559 19.000 0.084 0.000 1.019 375 A HN 0.983 nan 8.150 nan 0.000 0.490 376 A N 2.512 125.398 122.820 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 0.676 19.577 19.000 -0.165 0.000 1.248 376 A HN 0.877 nan 8.150 nan 0.000 0.424 377 K N 3.567 124.052 120.400 0.142 0.000 2.258 377 K HA 0.450 4.771 4.320 0.000 0.000 0.284 377 K C -1.976 174.660 176.600 0.060 0.000 1.051 377 K CA -1.858 54.472 56.287 0.071 0.000 0.923 377 K CB 1.026 33.504 32.500 -0.036 0.000 1.046 377 K HN 0.270 nan 8.250 nan 0.000 0.474 378 P HA -0.160 nan 4.420 nan 0.000 0.231 378 P C -0.446 176.887 177.300 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 0.629 177.241 176.600 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 -1.865 113.843 115.700 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 0.440 63.651 63.200 0.018 0.000 1.181 380 S HN 0.525 nan 8.310 nan 0.000 0.622 381 G N 0.924 109.715 108.800 -0.016 0.000 2.829 381 G HA2 0.571 4.531 3.960 0.000 0.000 0.173 381 G HA3 0.571 4.531 3.960 0.000 0.000 0.173 381 G C 0.407 175.243 174.900 -0.107 0.000 1.476 381 G CA -0.215 44.856 45.100 -0.049 0.000 1.072 381 G HN 0.253 nan 8.290 nan 0.000 0.577 382 L N -1.900 119.225 121.223 -0.164 0.000 2.590 382 L HA 0.327 4.668 4.340 0.000 0.000 0.181 382 L C 0.019 176.726 176.870 -0.271 0.000 1.134 382 L CA 0.026 54.625 54.840 -0.402 0.000 0.850 382 L CB 0.057 41.657 42.059 -0.764 0.000 1.172 382 L HN 0.252 nan 8.230 nan 0.000 0.498 383 Y N 0.907 121.268 120.300 0.102 0.000 2.320 383 Y HA 0.350 4.900 4.550 0.000 0.000 0.334 383 Y C 0.089 176.053 175.900 0.106 0.000 1.055 383 Y CA -0.671 57.511 58.100 0.137 0.000 1.143 383 Y CB 0.791 39.318 38.460 0.113 0.000 1.193 383 Y HN -0.035 nan 8.280 nan 0.000 0.477 384 L N 3.185 124.562 121.223 0.257 0.000 2.360 384 L HA 0.081 4.421 4.340 0.000 0.000 0.276 384 L C 0.840 177.824 176.870 0.191 0.000 1.121 384 L CA -0.080 54.876 54.840 0.194 0.000 0.845 384 L CB 0.734 42.888 42.059 0.158 0.000 1.143 384 L HN 0.902 nan 8.230 nan 0.000 0.452 385 T N 1.441 116.091 114.554 0.160 0.000 3.044 385 T HA -0.223 4.127 4.350 0.000 0.000 0.450 385 T C 1.226 175.992 174.700 0.111 0.000 0.774 385 T CA 0.932 63.105 62.100 0.121 0.000 2.290 385 T CB -0.526 68.405 68.868 0.105 0.000 1.648 385 T HN 0.970 nan 8.240 nan 0.000 0.569 386 T N 1.501 116.128 114.554 0.122 0.000 3.051 386 T HA 0.002 4.352 4.350 0.000 0.000 0.269 386 T C 1.943 176.658 174.700 0.025 0.000 1.127 386 T CA 1.443 63.585 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 -0.309 119.632 119.914 0.045 0.000 3.510 387 V HA 0.205 4.325 4.120 0.000 0.000 0.270 387 V C 0.315 176.427 176.094 0.030 0.000 1.201 387 V CA 0.208 62.528 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 0.267 120.088 119.800 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 1.080 56.902 55.803 0.032 0.000 0.848 388 Q CB -2.157 26.589 28.738 0.013 0.000 1.123 388 Q HN 0.791 nan 8.270 nan 0.000 0.374 389 R N -1.582 118.957 120.500 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 0.369 120.595 120.200 0.043 0.000 2.641 390 E HA -0.364 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 -0.728 119.702 120.400 0.050 0.000 2.995 391 D HA 0.046 4.686 4.640 0.000 0.000 0.289 391 D C 1.892 178.235 176.300 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 -0.942 119.761 120.570 0.221 0.000 3.294 392 I HA 0.000 4.170 4.170 0.000 0.000 0.287 392 I C 1.590 177.805 176.117 0.163 0.000 1.328 392 I CA 1.143 62.604 61.300 0.269 0.000 1.375 392 I CB -0.034 38.062 38.000 0.159 0.000 1.045 392 I HN -0.093 nan 8.210 nan 0.000 0.522 393 K N 0.833 121.277 120.400 0.073 0.000 2.350 393 K HA 0.043 4.363 4.320 0.000 0.000 0.196 393 K C 1.587 178.186 176.600 -0.002 0.000 1.084 393 K CA 0.218 56.532 56.287 0.046 0.000 0.967 393 K CB 0.124 32.647 32.500 0.038 0.000 0.950 393 K HN 0.156 nan 8.250 nan 0.000 0.512 394 N N 0.476 119.110 118.700 -0.111 0.000 2.166 394 N HA -0.140 4.600 4.740 0.000 0.000 0.186 394 N C 1.273 176.738 175.510 -0.074 0.000 1.019 394 N CA 1.476 54.440 53.050 -0.144 0.000 0.856 394 N CB -0.177 38.171 38.487 -0.231 0.000 0.993 394 N HN 0.290 nan 8.380 nan 0.000 0.426 395 Y N -0.090 120.246 120.300 0.060 0.000 2.263 395 Y HA 0.017 4.567 4.550 0.000 0.000 0.292 395 Y C 2.132 177.979 175.900 -0.087 0.000 1.130 395 Y CA 0.049 58.128 58.100 -0.035 0.000 1.179 395 Y CB -0.248 37.984 38.460 -0.380 0.000 0.998 395 Y HN -0.000 nan 8.280 nan 0.000 0.532 396 L N 1.056 122.318 121.223 0.065 0.000 2.021 396 L HA -0.271 4.069 4.340 0.000 0.000 0.215 396 L C 1.044 177.777 176.870 -0.229 0.000 1.074 396 L CA 1.952 56.778 54.840 -0.023 0.000 0.760 396 L CB -1.070 41.048 42.059 0.099 0.000 0.889 396 L HN 0.286 nan 8.230 nan 0.000 0.433 397 K N 0.889 121.253 120.400 -0.059 0.000 3.245 397 K HA -0.004 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 0.097 56.364 56.287 -0.034 0.000 1.162 397 K CB -0.365 32.162 32.500 0.044 0.000 1.365 397 K HN 0.264 nan 8.250 nan 0.000 0.316 398 D N 0.337 120.476 120.400 -0.435 0.000 2.479 398 D HA 0.230 4.870 4.640 0.000 0.000 0.246 398 D C -1.312 174.628 176.300 -0.599 0.000 1.336 398 D CA -0.346 53.483 54.000 -0.285 0.000 0.967 398 D CB 0.764 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 -0.724 57.334 58.100 -0.071 0.000 1.056 399 Y CB 1.816 40.251 38.460 -0.042 0.000 1.210 399 Y HN 0.198 nan 8.280 nan 0.000 0.448 400 N N 1.574 120.290 118.700 0.027 0.000 3.189 400 N HA 0.373 5.113 4.740 0.000 0.000 0.204 400 N C -1.273 174.220 175.510 -0.027 0.000 1.231 400 N CA -0.251 52.777 53.050 -0.037 0.000 1.130 400 N CB 0.684 39.069 38.487 -0.170 0.000 1.393 400 N HN 0.490 nan 8.380 nan 0.000 0.540 401 L N -1.193 119.989 121.223 -0.069 0.000 2.341 401 L HA 0.831 5.171 4.340 0.000 0.000 0.254 401 L C -1.628 175.211 176.870 -0.051 0.000 1.040 401 L CA -0.712 54.098 54.840 -0.051 0.000 0.837 401 L CB 1.879 43.912 42.059 -0.044 0.000 1.425 401 L HN 0.480 nan 8.230 nan 0.000 0.414 402 A N 1.736 124.531 122.820 -0.042 0.000 2.435 402 A HA 0.112 4.432 4.320 0.000 0.000 0.686 402 A C -2.561 174.990 177.584 -0.055 0.000 0.138 402 A CA -0.005 52.009 52.037 -0.037 0.000 0.025 402 A CB -1.946 17.043 19.000 -0.019 0.000 3.974 402 A HN 0.762 nan 8.150 nan 0.000 0.548 403 P HA 0.252 nan 4.420 nan 0.000 0.261 403 P C 0.543 177.778 177.300 -0.109 0.000 1.268 403 P CA 0.918 63.967 63.100 -0.085 0.000 0.833 403 P CB -0.363 31.291 31.700 -0.077 0.000 1.231 404 I N -1.847 118.668 120.570 -0.091 0.000 2.566 404 I HA 0.586 4.756 4.170 0.000 0.000 0.303 404 I C -0.489 175.578 176.117 -0.084 0.000 0.983 404 I CA -0.714 60.514 61.300 -0.121 0.000 1.235 404 I CB 1.945 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 4.071 118.559 114.554 -0.109 0.000 2.829 405 T HA 0.634 4.985 4.350 0.000 0.000 0.280 405 T C -2.677 172.074 174.700 0.086 0.000 0.999 405 T CA -1.943 60.169 62.100 0.019 0.000 0.983 405 T CB 1.714 70.597 68.868 0.024 0.000 0.968 405 T HN 0.522 nan 8.240 nan 0.000 0.446 406 P HA 0.315 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 0.781 32.502 31.700 0.035 0.000 0.923 407 S N 1.938 117.613 115.700 -0.042 0.000 2.317 407 S HA 0.335 4.805 4.470 0.000 0.000 0.144 407 S C -0.509 174.128 174.600 0.062 0.000 1.660 407 S CA -0.532 57.672 58.200 0.006 0.000 1.273 407 S CB -1.000 62.167 63.200 -0.055 0.000 1.330 407 S HN 0.129 nan 8.310 nan 0.000 0.395 408 I N 5.125 125.715 120.570 0.033 0.000 2.691 408 I HA 0.124 4.295 4.170 0.000 0.000 0.288 408 I C 0.255 176.392 176.117 0.033 0.000 1.143 408 I CA 0.434 61.734 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 2.316 122.908 120.570 0.038 0.000 2.982 409 I HA 0.665 4.835 4.170 0.000 0.000 0.312 409 I C 0.301 176.457 176.117 0.064 0.000 1.041 409 I CA -0.606 60.730 61.300 0.060 0.000 1.053 409 I CB 1.324 39.360 38.000 0.061 0.000 1.248 409 I HN 0.203 nan 8.210 nan 0.000 0.471 410 S N 2.445 118.211 115.700 0.110 0.000 2.586 410 S HA 0.533 5.003 4.470 0.000 0.000 0.274 410 S C -2.380 172.241 174.600 0.034 0.000 1.281 410 S CA -0.807 57.480 58.200 0.145 0.000 1.035 410 S CB 0.494 63.913 63.200 0.365 0.000 0.962 410 S HN 0.535 nan 8.310 nan 0.000 0.512 411 P HA 0.089 nan 4.420 nan 0.000 0.266 411 P C -0.525 176.435 177.300 -0.567 0.000 1.195 411 P CA -0.304 62.587 63.100 -0.348 0.000 0.768 411 P CB 0.278 31.648 31.700 -0.549 0.000 0.838 412 N N 2.529 121.033 118.700 -0.328 0.000 2.402 412 N HA 0.032 4.772 4.740 0.000 0.000 0.259 412 N C -1.054 174.286 175.510 -0.284 0.000 1.167 412 N CA 0.080 52.990 53.050 -0.233 0.000 0.949 412 N CB -0.637 37.740 38.487 -0.184 0.000 1.212 412 N HN 0.267 nan 8.380 nan 0.000 0.493 413 Y N 2.529 122.783 120.300 -0.077 0.000 2.319 413 Y HA 0.229 4.779 4.550 0.000 0.000 0.328 413 Y C 0.794 176.531 175.900 -0.273 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 4.896 126.017 121.223 -0.170 0.000 2.275 414 L HA 0.402 4.742 4.340 0.000 0.000 0.288 414 L C -1.155 175.536 176.870 -0.299 0.000 1.046 414 L CA -0.434 54.336 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 4.115 124.055 119.950 -0.017 0.000 2.483 415 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 1.064 415 F CA -0.712 57.220 58.000 -0.115 0.000 0.986 415 F CB 1.684 40.504 39.000 -0.300 0.000 1.218 415 F HN 0.147 nan 8.300 nan 0.000 0.484 416 I N 2.799 123.407 120.570 0.064 0.000 2.428 416 I HA 0.177 4.347 4.170 0.000 0.000 0.279 416 I C -0.138 176.006 176.117 0.045 0.000 1.040 416 I CA -0.765 60.514 61.300 -0.034 0.000 1.171 416 I CB 0.882 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 5.186 125.593 120.400 0.011 0.000 2.245 417 K HA 0.154 4.474 4.320 0.000 0.000 0.281 417 K C -0.297 176.355 176.600 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 32.730 32.500 0.060 0.000 1.038 417 K HN 0.479 nan 8.250 nan 0.000 0.430 418 T N 3.570 118.209 114.554 0.142 0.000 2.767 418 T HA 0.233 4.583 4.350 0.000 0.000 0.288 418 T C 0.097 174.863 174.700 0.110 0.000 0.963 418 T CA -0.683 61.499 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 -0.585 174.961 175.510 0.061 0.000 1.174 419 N CA -0.552 52.533 53.050 0.059 0.000 1.030 419 N CB 0.168 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 1.341 122.610 121.223 0.076 0.000 2.461 420 L HA 0.166 4.506 4.340 0.000 0.000 0.272 420 L C 0.362 177.267 176.870 0.057 0.000 1.197 420 L CA 0.599 55.482 54.840 0.071 0.000 0.836 420 L CB 0.400 42.508 42.059 0.082 0.000 1.105 420 L HN 0.260 nan 8.230 nan 0.000 0.477 421 K N 4.542 124.972 120.400 0.051 0.000 3.098 421 K HA 0.263 4.583 4.320 0.000 0.000 0.170 421 K C -1.069 175.563 176.600 0.052 0.000 1.106 421 K CA -0.466 55.849 56.287 0.048 0.000 0.864 421 K CB 0.671 33.192 32.500 0.034 0.000 1.047 421 K HN 0.319 nan 8.250 nan 0.000 0.609 422 V N 1.771 121.726 119.914 0.068 0.000 2.843 422 V HA 0.124 4.244 4.120 0.000 0.000 0.305 422 V C 0.921 177.085 176.094 0.117 0.000 1.065 422 V CA 0.270 62.620 62.300 0.084 0.000 1.116 422 V CB 1.123 32.999 31.823 0.090 0.000 0.968 422 V HN 0.699 nan 8.190 nan 0.000 0.487 423 T N 3.416 118.037 114.554 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 1.578 70.449 68.868 0.005 0.000 1.018 423 T HN 0.708 nan 8.240 nan 0.000 0.451 424 Y N 1.179 121.494 120.300 0.025 0.000 2.665 424 Y HA 0.884 5.434 4.550 0.000 0.000 0.336 424 Y C -0.565 175.353 175.900 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 2.117 125.029 122.820 0.153 0.000 2.276 425 A HA 0.419 4.740 4.320 0.000 0.000 0.300 425 A C 0.717 178.378 177.584 0.128 0.000 1.235 425 A CA -0.691 51.375 52.037 0.048 0.000 0.867 425 A CB -0.049 18.998 19.000 0.078 0.000 1.137 425 A HN 1.045 nan 8.150 nan 0.000 0.527 426 L N 2.001 123.215 121.223 -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 2.608 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 -1.213 117.524 118.700 0.062 0.000 2.207 427 N HA -0.154 4.586 4.740 0.000 0.000 0.182 427 N C 1.561 177.102 175.510 0.051 0.000 1.020 427 N CA 0.527 53.598 53.050 0.034 0.000 0.858 427 N CB -0.226 38.245 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 0.004 4.324 4.320 0.000 0.000 0.201 428 K C 0.243 176.906 176.600 0.105 0.000 1.046 428 K CA 0.225 56.574 56.287 0.103 0.000 0.945 428 K CB -0.197 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 0.977 177.859 176.870 0.020 0.000 1.061 429 L CA -0.161 54.734 54.840 0.093 0.000 0.807 429 L CB 1.113 43.244 42.059 0.121 0.000 1.177 429 L HN 0.038 nan 8.230 nan 0.000 0.429 430 Q N 2.133 121.897 119.800 -0.060 0.000 2.394 430 Q HA 0.161 4.501 4.340 0.000 0.000 0.218 430 Q C 0.043 175.921 176.000 -0.205 0.000 0.907 430 Q CA 0.460 56.186 55.803 -0.128 0.000 0.919 430 Q CB 0.628 29.258 28.738 -0.180 0.000 1.051 430 Q HN 0.609 nan 8.270 nan 0.000 0.538 431 E N 0.458 120.458 120.200 -0.333 0.000 2.254 431 E HA 0.302 4.652 4.350 0.000 0.000 0.258 431 E C -0.626 175.944 176.600 -0.050 0.000 1.033 431 E CA -0.337 55.846 56.400 -0.361 0.000 0.893 431 E CB 1.332 30.484 29.700 -0.912 0.000 1.204 431 E HN -0.056 nan 8.360 nan 0.000 0.425 432 S N -0.327 115.400 115.700 0.046 0.000 2.596 432 S HA -0.019 4.452 4.470 0.000 0.000 0.260 432 S C 0.903 175.587 174.600 0.141 0.000 1.336 432 S CA 0.047 58.309 58.200 0.103 0.000 0.993 432 S CB 0.355 63.612 63.200 0.095 0.000 0.923 432 S HN 0.500 nan 8.310 nan 0.000 0.567 433 E N 0.381 120.626 120.200 0.076 0.000 2.118 433 E HA -0.241 4.109 4.350 0.000 0.000 0.195 433 E C 2.049 178.681 176.600 0.053 0.000 0.992 433 E CA 1.511 57.929 56.400 0.031 0.000 0.804 433 E CB -0.124 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 0.281 120.134 119.800 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 57.759 55.803 0.081 0.000 0.844 434 Q CB -0.440 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 0.192 121.477 121.300 -0.026 0.000 2.436 435 W HA -0.053 4.607 4.660 0.000 0.000 0.284 435 W C 1.590 178.090 176.519 -0.033 0.000 1.225 435 W CA 1.047 58.379 57.345 -0.023 0.000 1.271 435 W CB -0.129 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 -0.308 0.000 1.074 436 L CA 2.194 56.855 54.840 -0.298 0.000 0.745 436 L CB -0.671 41.320 42.059 -0.113 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 -0.157 0.000 2.049 437 E HA -0.232 4.118 4.350 0.000 0.000 0.198 437 E C 1.886 178.397 176.600 -0.148 0.000 1.007 437 E CA 1.185 57.522 56.400 -0.105 0.000 0.809 437 E CB -0.587 29.091 29.700 -0.037 0.000 0.749 437 E HN 0.698 nan 8.360 nan 0.000 0.450 438 G N 0.371 109.058 108.800 -0.188 0.000 2.653 438 G HA2 -0.249 3.712 3.960 0.000 0.000 0.212 438 G HA3 -0.249 3.712 3.960 0.000 0.000 0.212 438 G C 1.360 176.075 174.900 -0.310 0.000 1.138 438 G CA 0.491 45.472 45.100 -0.198 0.000 0.782 438 G HN 0.084 nan 8.290 nan 0.000 0.535 439 Q N -0.455 119.097 119.800 -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 28.260 28.738 -0.835 0.000 1.108 439 Q HN 0.572 nan 8.270 nan 0.000 0.575 440 I N -1.464 119.008 120.570 -0.164 0.000 2.333 440 I HA -0.030 4.140 4.170 0.000 0.000 0.246 440 I C 2.060 178.170 176.117 -0.012 0.000 1.106 440 I CA 1.171 62.432 61.300 -0.064 0.000 1.411 440 I CB -0.411 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 1.350 121.924 120.570 0.007 0.000 2.756 441 I HA -0.219 3.952 4.170 0.000 0.000 0.262 441 I C 1.517 177.692 176.117 0.097 0.000 1.225 441 I CA 1.513 62.870 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 0.403 120.836 120.400 0.055 0.000 2.078 443 K HA 0.111 4.431 4.320 0.000 0.000 0.203 443 K C 2.361 179.006 176.600 0.075 0.000 1.043 443 K CA 0.023 56.381 56.287 0.118 0.000 0.960 443 K CB -0.460 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 1.785 122.354 120.570 -0.001 0.000 2.290 444 I HA -0.340 3.831 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 1.607 62.818 61.300 -0.149 0.000 1.377 444 I CB -0.336 37.479 38.000 -0.307 0.000 1.060 444 I HN 0.236 nan 8.210 nan 0.000 0.428 445 D N 0.443 120.801 120.400 -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 0.794 54.852 54.000 0.097 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 -0.512 120.025 120.500 0.061 0.000 2.091 446 R HA -0.206 4.134 4.340 0.000 0.000 0.238 446 R C 2.098 178.364 176.300 -0.057 0.000 1.136 446 R CA 1.241 57.382 56.100 0.068 0.000 0.959 446 R CB -0.756 29.649 30.300 0.175 0.000 0.856 446 R HN 0.372 nan 8.270 nan 0.000 0.437 447 Y N 0.326 120.338 120.300 -0.478 0.000 2.060 447 Y HA -0.297 4.253 4.550 0.000 0.000 0.276 447 Y C 1.931 177.614 175.900 -0.363 0.000 1.127 447 Y CA 1.624 59.176 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 -0.657 0.000 1.997 448 Y HA -0.411 4.139 4.550 0.000 0.000 0.265 448 Y C 2.993 178.697 175.900 -0.327 0.000 1.193 448 Y CA 3.373 61.170 58.100 -0.505 0.000 1.106 448 Y CB -1.226 37.130 38.460 -0.172 0.000 0.940 448 Y HN 0.403 nan 8.280 nan 0.000 0.494 449 T N -2.458 112.106 114.554 0.017 0.000 3.098 449 T HA -0.087 4.263 4.350 0.000 0.000 0.266 449 T C 1.299 175.975 174.700 -0.039 0.000 1.145 449 T CA 1.516 63.619 62.100 0.005 0.000 1.092 449 T CB -0.143 68.748 68.868 0.039 0.000 0.908 449 T HN 0.488 nan 8.240 nan 0.000 0.526 450 E N 0.323 120.469 120.200 -0.090 0.000 2.256 450 E HA 0.035 4.386 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 30.094 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 0.482 41.191 40.800 -0.151 0.000 1.080 451 D HN -0.051 nan 8.370 nan 0.000 0.498 452 V N 0.963 120.621 119.914 -0.426 0.000 2.795 452 V HA 0.033 4.153 4.120 0.000 0.000 0.243 452 V C 0.678 176.690 176.094 -0.137 0.000 1.069 452 V CA 0.574 62.687 62.300 -0.312 0.000 1.089 452 V CB -0.011 31.505 31.823 -0.512 0.000 0.756 452 V HN 0.067 nan 8.190 nan 0.000 0.471 453 E N 0.981 121.128 120.200 -0.088 0.000 1.972 453 E HA 0.379 4.729 4.350 0.000 0.000 0.292 453 E C -0.794 175.733 176.600 -0.122 0.000 1.193 453 E CA 0.110 56.480 56.400 -0.049 0.000 1.228 453 E CB 0.034 29.741 29.700 0.012 0.000 1.167 453 E HN 0.468 nan 8.360 nan 0.000 0.479 454 I N 0.302 120.784 120.570 -0.148 0.000 3.102 454 I HA 0.249 4.419 4.170 0.000 0.000 0.310 454 I C -0.655 175.367 176.117 -0.157 0.000 1.246 454 I CA -1.034 60.171 61.300 -0.159 0.000 0.979 454 I CB 1.748 39.717 38.000 -0.052 0.000 1.267 454 I HN 0.064 nan 8.210 nan 0.000 0.451 455 F N 3.331 123.279 119.950 -0.002 0.000 2.443 455 F HA 0.236 4.764 4.527 0.000 0.000 0.353 455 F C 0.855 176.654 175.800 -0.002 0.000 1.101 455 F CA -0.251 57.743 58.000 -0.010 0.000 1.226 455 F CB 0.044 39.041 39.000 -0.004 0.000 1.140 455 F HN 0.390 nan 8.300 nan 0.000 0.557 456 N N 1.631 120.464 118.700 0.222 0.000 2.650 456 N HA -0.246 4.495 4.740 0.000 0.000 0.272 456 N C -0.535 175.039 175.510 0.107 0.000 1.058 456 N CA 0.836 53.961 53.050 0.125 0.000 0.765 456 N CB -0.674 37.871 38.487 0.097 0.000 0.902 456 N HN 0.540 nan 8.380 nan 0.000 0.551 457 S N -1.250 114.506 115.700 0.093 0.000 2.671 457 S HA 0.837 5.307 4.470 0.000 0.000 0.277 457 S C -0.749 173.895 174.600 0.075 0.000 1.165 457 S CA 0.166 58.403 58.200 0.063 0.000 0.822 457 S CB 1.751 64.958 63.200 0.011 0.000 1.150 457 S HN 0.569 nan 8.310 nan 0.000 0.479 458 S N 0.894 116.623 115.700 0.049 0.000 2.651 458 S HA 0.827 5.297 4.470 0.000 0.000 0.279 458 S C -1.424 173.183 174.600 0.011 0.000 1.148 458 S CA -0.761 57.465 58.200 0.043 0.000 0.837 458 S CB 1.363 64.595 63.200 0.054 0.000 1.138 458 S HN 0.895 nan 8.310 nan 0.000 0.478 459 F N 0.588 120.438 119.950 -0.167 0.000 2.551 459 F HA 0.812 5.339 4.527 0.000 0.000 0.316 459 F C -0.782 174.952 175.800 -0.111 0.000 1.089 459 F CA -0.538 57.366 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 6.463 128.873 122.820 -0.684 0.000 2.375 460 A HA 0.324 4.645 4.320 0.000 0.000 0.295 460 A C 0.464 177.576 177.584 -0.787 0.000 1.066 460 A CA -0.739 50.997 52.037 -0.503 0.000 0.722 460 A CB 1.554 20.381 19.000 -0.288 0.000 1.206 460 A HN 0.984 nan 8.150 nan 0.000 0.435 461 K N 1.731 121.911 120.400 -0.367 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 2.362 58.526 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 0.377 115.950 115.700 -0.211 0.000 2.400 462 S HA -0.177 4.294 4.470 0.000 0.000 0.232 462 S C 1.986 176.433 174.600 -0.254 0.000 1.025 462 S CA 1.506 59.599 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 0.696 120.863 120.400 -0.388 0.000 2.167 463 K HA 0.133 4.453 4.320 0.000 0.000 0.203 463 K C 2.383 178.575 176.600 -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 -0.565 118.509 119.600 -0.877 0.000 2.287 464 M HA -0.021 4.459 4.480 0.000 0.000 0.266 464 M C 1.377 177.527 176.300 -0.250 0.000 1.079 464 M CA 1.356 56.193 55.300 -0.772 0.000 1.146 464 M CB -0.083 32.191 32.600 -0.545 0.000 1.374 464 M HN -0.021 nan 8.290 nan 0.000 0.435 465 L N 1.289 122.395 121.223 -0.195 0.000 2.353 465 L HA -0.122 4.218 4.340 0.000 0.000 0.220 465 L C 2.860 179.683 176.870 -0.079 0.000 1.133 465 L CA 1.687 56.473 54.840 -0.089 0.000 0.798 465 L CB -1.015 41.001 42.059 -0.072 0.000 0.922 465 L HN 0.649 nan 8.230 nan 0.000 0.445 466 T N -2.520 111.967 114.554 -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 63.153 62.100 -0.111 0.000 1.144 466 T CB -0.567 68.210 68.868 -0.152 0.000 0.866 466 T HN 0.284 nan 8.240 nan 0.000 0.434 467 Y N 1.042 121.224 120.300 -0.196 0.000 2.165 467 Y HA -0.061 4.490 4.550 0.000 0.000 0.286 467 Y C 2.913 178.763 175.900 -0.084 0.000 1.155 467 Y CA 1.169 59.193 58.100 -0.127 0.000 1.164 467 Y CB -0.527 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 0.208 120.165 119.914 0.071 0.000 2.261 468 V HA -0.317 3.804 4.120 0.000 0.000 0.246 468 V C 1.710 177.807 176.094 0.005 0.000 1.047 468 V CA 2.234 64.552 62.300 0.030 0.000 1.015 468 V CB -0.567 31.267 31.823 0.018 0.000 0.642 468 V HN 0.375 nan 8.190 nan 0.000 0.446 469 D N -0.145 120.248 120.400 -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 -0.777 119.596 120.400 -0.045 0.000 3.168 470 D HA 0.308 4.949 4.640 0.000 0.000 0.255 470 D C 0.209 176.492 176.300 -0.029 0.000 1.314 470 D CA -0.232 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 0.147 177.747 177.584 0.025 0.000 1.199 471 A CA -0.343 51.687 52.037 -0.012 0.000 0.972 471 A CB 0.660 19.632 19.000 -0.047 0.000 1.153 471 A HN 0.279 nan 8.150 nan 0.000 0.559 472 D N -3.622 116.809 120.400 0.053 0.000 2.725 472 D HA 0.234 4.874 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 0.476 41.354 40.800 0.129 0.000 1.308 472 D HN 0.063 nan 8.370 nan 0.000 0.429 473 H N -0.045 119.065 119.070 0.066 0.000 2.555 473 H HA 0.388 4.944 4.556 0.000 0.000 0.269 473 H C -0.536 174.826 175.328 0.057 0.000 0.988 473 H CA 1.396 57.474 56.048 0.050 0.000 1.178 473 H CB 0.293 30.081 29.762 0.044 0.000 1.373 473 H HN 0.159 nan 8.280 nan 0.000 0.588 474 S N -0.961 114.828 115.700 0.148 0.000 2.720 474 S HA 0.102 4.572 4.470 0.000 0.000 0.318 474 S C -1.198 173.524 174.600 0.203 0.000 0.872 474 S CA -0.333 57.945 58.200 0.131 0.000 0.794 474 S CB -0.662 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 5.565 125.611 119.914 0.220 0.000 5.702 475 V HA -0.213 3.907 4.120 0.000 0.000 0.268 475 V C 1.487 177.623 176.094 0.069 0.000 0.689 475 V CA 1.522 63.900 62.300 0.129 0.000 0.965 475 V CB -2.521 29.342 31.823 0.067 0.000 1.107 475 V HN 0.842 nan 8.190 nan 0.000 0.434 476 I N 0.804 121.416 120.570 0.069 0.000 2.235 476 I HA 0.303 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 1.798 63.112 61.300 0.023 0.000 1.378 476 I CB 0.115 38.124 38.000 0.015 0.000 1.076 476 I HN 0.752 nan 8.210 nan 0.000 0.415 477 G N -0.566 108.246 108.800 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 -1.522 114.183 115.700 0.009 0.000 2.558 478 S HA 0.759 5.229 4.470 0.000 0.000 0.277 478 S C -0.941 173.665 174.600 0.010 0.000 1.143 478 S CA -0.349 57.861 58.200 0.017 0.000 0.865 478 S CB 1.381 64.592 63.200 0.017 0.000 1.102 478 S HN 1.100 nan 8.310 nan 0.000 0.454 479 S N 0.578 116.290 115.700 0.019 0.000 2.715 479 S HA 1.067 5.537 4.470 0.000 0.000 0.307 479 S C -0.444 174.173 174.600 0.028 0.000 1.119 479 S CA -0.388 57.822 58.200 0.017 0.000 0.937 479 S CB 1.534 64.743 63.200 0.015 0.000 1.150 479 S HN 1.790 nan 8.310 nan 0.000 0.521 480 A N 0.449 123.286 122.820 0.030 0.000 2.608 480 A HA 0.776 5.096 4.320 0.000 0.000 0.292 480 A C -1.355 176.255 177.584 0.042 0.000 1.066 480 A CA -0.702 51.364 52.037 0.047 0.000 0.676 480 A CB 1.410 20.449 19.000 0.064 0.000 1.277 480 A HN 0.583 nan 8.150 nan 0.000 0.413 481 T N 1.872 116.455 114.554 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 62.081 62.100 0.034 0.000 1.032 481 T CB 0.153 69.031 68.868 0.018 0.000 1.027 481 T HN 1.128 nan 8.240 nan 0.000 0.456 482 I N 0.438 121.036 120.570 0.048 0.000 2.750 482 I HA 0.810 4.981 4.170 0.000 0.000 0.308 482 I C -0.881 175.250 176.117 0.025 0.000 1.016 482 I CA -0.972 60.357 61.300 0.049 0.000 1.098 482 I CB 2.120 40.166 38.000 0.076 0.000 1.279 482 I HN 0.400 nan 8.210 nan 0.000 0.454 483 Q N 3.846 123.662 119.800 0.026 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 -0.954 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 1.648 121.268 119.600 0.034 0.000 2.235 484 M HA 0.402 4.882 4.480 0.000 0.000 0.351 484 M C -0.747 175.667 176.300 0.190 0.000 1.178 484 M CA -0.516 54.828 55.300 0.073 0.000 1.143 484 M CB 0.998 33.616 32.600 0.030 0.000 1.530 484 M HN 0.245 nan 8.290 nan 0.000 0.461 485 V N 2.563 122.563 119.914 0.144 0.000 2.540 485 V HA 0.563 4.684 4.120 0.000 0.000 0.302 485 V C -0.586 175.581 176.094 0.122 0.000 1.035 485 V CA -0.827 61.489 62.300 0.026 0.000 0.873 485 V CB 1.842 33.500 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 1.987 122.281 120.200 0.157 0.000 2.259 487 E HA 0.211 4.561 4.350 0.000 0.000 0.281 487 E C -0.838 175.826 176.600 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 0.185 nan 8.360 nan 0.000 0.409 488 V N 5.793 125.764 119.914 0.094 0.000 2.334 488 V HA 0.075 4.195 4.120 0.000 0.000 0.281 488 V C 0.115 176.257 176.094 0.080 0.000 1.016 488 V CA -0.820 61.526 62.300 0.077 0.000 0.832 488 V CB 1.034 32.946 31.823 0.147 0.000 0.999 488 V HN 0.601 nan 8.190 nan 0.000 0.439 489 Q N 3.390 123.212 119.800 0.037 0.000 2.354 489 Q HA 0.238 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 0.379 29.112 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 -0.015 175.520 175.510 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 2.531 122.482 119.950 0.002 0.000 2.333 491 F HA -0.052 4.475 4.527 0.000 0.000 0.300 491 F C 1.874 177.772 175.800 0.162 0.000 1.083 491 F CA 0.909 58.950 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 1.671 59.074 58.100 -1.161 0.000 1.164 492 Y CB -0.207 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 -0.477 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 -0.286 113.421 114.554 -1.411 0.000 2.748 494 T HA 0.293 4.643 4.350 0.000 0.000 0.304 494 T C -2.029 172.370 174.700 -0.501 0.000 1.041 494 T CA -0.910 60.600 62.100 -0.984 0.000 1.033 494 T CB 0.110 68.391 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 1.344 178.654 177.300 0.018 0.000 1.244 495 P CA -0.397 62.624 63.100 -0.133 0.000 0.793 495 P CB 0.392 32.017 31.700 -0.126 0.000 0.984 496 E N 1.002 121.215 120.200 0.023 0.000 2.108 496 E HA -0.275 4.076 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 2.336 58.758 56.400 0.037 0.000 0.823 496 E CB -1.354 28.346 29.700 -0.001 0.000 0.744 496 E HN 0.471 nan 8.360 nan 0.000 0.456 497 A N 1.298 124.108 122.820 -0.018 0.000 2.379 497 A HA 0.482 4.802 4.320 0.000 0.000 0.236 497 A C 0.948 178.517 177.584 -0.024 0.000 1.272 497 A CA 0.622 52.635 52.037 -0.040 0.000 0.886 497 A CB -0.261 18.717 19.000 -0.037 0.000 0.962 497 A HN 0.498 nan 8.150 nan 0.000 0.504 498 G N -0.179 108.642 108.800 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 -0.155 174.698 174.900 -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 0.047 176.080 176.117 -0.139 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 3.829 124.134 120.400 -0.158 0.000 2.352 500 K HA 0.430 4.750 4.320 0.000 0.000 0.240 500 K C -0.978 175.520 176.600 -0.170 0.000 1.017 500 K CA -0.753 55.477 56.287 -0.094 0.000 0.851 500 K CB 1.458 33.938 32.500 -0.034 0.000 1.261 500 K HN 0.585 nan 8.250 nan 0.000 0.451 501 Y N 0.241 120.546 120.300 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 0.371 119.163 118.700 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 54.232 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 0.430 nan 8.380 nan 0.000 0.566 503 N N -0.416 118.421 118.700 0.228 0.000 2.610 503 N HA 0.260 5.000 4.740 0.000 0.000 0.264 503 N C -1.030 174.567 175.510 0.145 0.000 1.348 503 N CA -0.609 52.567 53.050 0.209 0.000 0.819 503 N CB 1.330 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 1.599 121.468 119.800 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 55.326 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 -1.177 119.420 120.570 0.046 0.000 3.217 505 I HA 0.620 4.790 4.170 0.000 0.000 0.308 505 I C -0.798 175.329 176.117 0.017 0.000 1.091 505 I CA -1.214 60.085 61.300 -0.002 0.000 1.013 505 I CB 1.836 39.807 38.000 -0.048 0.000 1.250 505 I HN 0.383 nan 8.210 nan 0.000 0.496 506 K N 0.778 121.169 120.400 -0.016 0.000 2.123 506 K HA 0.325 4.645 4.320 0.000 0.000 0.248 506 K C -1.175 175.357 176.600 -0.114 0.000 0.969 506 K CA -0.849 55.387 56.287 -0.084 0.000 0.882 506 K CB 0.742 33.210 32.500 -0.053 0.000 1.080 506 K HN 0.462 nan 8.250 nan 0.000 0.441 507 D N 1.786 122.045 120.400 -0.235 0.000 2.520 507 D HA -0.029 4.611 4.640 0.000 0.000 0.243 507 D C 0.423 176.728 176.300 0.008 0.000 1.160 507 D CA 0.932 54.815 54.000 -0.195 0.000 0.877 507 D CB 0.284 40.982 40.800 -0.170 0.000 1.150 507 D HN 0.560 nan 8.370 nan 0.000 0.494 508 R N 0.653 121.232 120.500 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 1.113 57.292 56.100 0.132 0.000 1.476 508 R CB -1.896 28.462 30.300 0.096 0.000 2.147 508 R HN 0.441 nan 8.270 nan 0.000 0.447 509 S N 0.750 116.509 115.700 0.097 0.000 2.392 509 S HA -0.139 4.331 4.470 0.000 0.000 0.232 509 S C 0.985 175.640 174.600 0.092 0.000 1.041 509 S CA 1.445 59.687 58.200 0.070 0.000 1.026 509 S CB -0.057 63.168 63.200 0.042 0.000 0.845 509 S HN 0.375 nan 8.310 nan 0.000 0.465 510 M N 2.481 122.157 119.600 0.127 0.000 2.194 510 M HA 0.210 4.690 4.480 0.000 0.000 0.347 510 M C -0.814 175.551 176.300 0.107 0.000 1.439 510 M CA 0.194 55.575 55.300 0.135 0.000 1.131 510 M CB 0.202 32.892 32.600 0.151 0.000 1.733 510 M HN 0.514 nan 8.290 nan 0.000 0.467 511 E N 3.484 123.765 120.200 0.135 0.000 2.363 511 E HA 0.460 4.810 4.350 0.000 0.000 0.281 511 E C -1.551 175.149 176.600 0.167 0.000 0.953 511 E CA -0.979 55.482 56.400 0.101 0.000 0.778 511 E CB 1.240 30.991 29.700 0.086 0.000 1.220 511 E HN 0.620 nan 8.360 nan 0.000 0.431 512 S N 2.030 117.782 115.700 0.087 0.000 2.693 512 S HA 0.361 4.831 4.470 0.000 0.000 0.276 512 S C 0.414 175.114 174.600 0.166 0.000 1.192 512 S CA -0.838 57.438 58.200 0.128 0.000 0.994 512 S CB 0.631 63.875 63.200 0.073 0.000 1.012 512 S HN 0.692 nan 8.310 nan 0.000 0.550 513 N N 0.435 119.276 118.700 0.236 0.000 2.288 513 N HA 0.158 4.898 4.740 0.000 0.000 0.237 513 N C -0.041 175.478 175.510 0.015 0.000 1.311 513 N CA -0.141 53.020 53.050 0.186 0.000 0.909 513 N CB -0.768 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 -2.653 111.883 114.554 -0.031 0.000 2.913 514 T HA 0.648 4.998 4.350 0.000 0.000 0.287 514 T C -0.022 174.631 174.700 -0.079 0.000 1.008 514 T CA -0.736 61.248 62.100 -0.193 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 5.286 4.527 0.000 0.000 0.314 515 F C -0.381 175.501 175.800 0.136 0.000 1.096 515 F CA -1.432 56.607 58.000 0.066 0.000 0.953 515 F CB 1.280 40.281 39.000 0.002 0.000 1.345 515 F HN 0.475 nan 8.300 nan 0.000 0.468 516 S N 1.436 117.377 115.700 0.401 0.000 2.537 516 S HA 0.469 4.939 4.470 0.000 0.000 0.275 516 S C -1.267 173.600 174.600 0.444 0.000 1.272 516 S CA -0.402 57.990 58.200 0.319 0.000 1.050 516 S CB 0.655 63.950 63.200 0.158 0.000 0.961 516 S HN 0.530 nan 8.310 nan 0.000 0.496 517 F N 4.588 124.689 119.950 0.250 0.000 2.403 517 F HA 0.435 4.962 4.527 0.000 0.000 0.355 517 F C -0.138 175.662 175.800 0.000 0.000 1.119 517 F CA -1.517 56.564 58.000 0.134 0.000 1.007 517 F CB 0.505 39.679 39.000 0.290 0.000 1.194 517 F HN 0.483 nan 8.300 nan 0.000 0.443 518 N N 4.374 122.704 118.700 -0.618 0.000 2.498 518 N HA 0.054 4.794 4.740 0.000 0.000 0.277 518 N C -0.416 174.480 175.510 -1.022 0.000 1.208 518 N CA 0.090 52.747 53.050 -0.656 0.000 1.029 518 N CB 0.172 38.449 38.487 -0.349 0.000 1.403 518 N HN 0.588 nan 8.380 nan 0.000 0.500 519 S N 1.581 116.629 115.700 -1.086 0.000 2.552 519 S HA 0.139 4.609 4.470 0.000 0.000 0.289 519 S C 1.663 176.033 174.600 -0.385 0.000 1.304 519 S CA -0.130 57.642 58.200 -0.713 0.000 1.063 519 S CB 0.982 63.910 63.200 -0.453 0.000 0.848 519 S HN 0.551 nan 8.310 nan 0.000 0.499 520 G N 3.255 111.925 108.800 -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 0.864 175.696 174.900 -0.112 0.000 1.121 520 G CA 0.172 45.192 45.100 -0.134 0.000 0.758 520 G HN 0.779 nan 8.290 nan 0.000 0.559 521 R N 0.159 120.596 120.500 -0.105 0.000 2.801 521 R HA 0.371 4.711 4.340 0.000 0.000 0.273 521 R C 0.052 176.297 176.300 -0.092 0.000 1.080 521 R CA 0.145 56.199 56.100 -0.077 0.000 1.197 521 R CB 0.296 30.563 30.300 -0.056 0.000 1.109 521 R HN 0.189 nan 8.270 nan 0.000 0.535 522 K N 0.032 120.394 120.400 -0.064 0.000 2.464 522 K HA 0.590 4.910 4.320 0.000 0.000 0.253 522 K C -1.327 175.246 176.600 -0.046 0.000 0.933 522 K CA -0.780 55.471 56.287 -0.060 0.000 0.801 522 K CB 2.055 34.527 32.500 -0.048 0.000 1.271 522 K HN 0.379 nan 8.250 nan 0.000 0.430 523 V N 1.016 120.903 119.914 -0.046 0.000 3.188 523 V HA 0.642 4.763 4.120 0.000 0.000 0.305 523 V C -1.625 174.452 176.094 -0.029 0.000 1.232 523 V CA -0.745 61.535 62.300 -0.033 0.000 1.043 523 V CB 2.577 34.381 31.823 -0.033 0.000 1.068 523 V HN 0.618 nan 8.190 nan 0.000 0.439 524 V N 3.489 123.391 119.914 -0.020 0.000 2.876 524 V HA 0.781 4.901 4.120 0.000 0.000 0.312 524 V C -0.565 175.522 176.094 -0.013 0.000 1.085 524 V CA -0.610 61.680 62.300 -0.017 0.000 0.945 524 V CB 2.056 33.870 31.823 -0.014 0.000 1.017 524 V HN 0.932 nan 8.190 nan 0.000 0.428 525 N N 1.641 120.334 118.700 -0.012 0.000 3.046 525 N HA 0.529 5.269 4.740 0.000 0.000 0.243 525 N C -3.095 172.410 175.510 -0.008 0.000 1.452 525 N CA -1.175 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 -1.036 176.260 177.300 -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 30.809 31.700 -0.006 0.000 1.909 527 D N -1.360 119.037 120.400 -0.006 0.000 2.689 527 D HA -0.240 4.400 4.640 0.000 0.000 0.237 527 D C 0.745 177.040 176.300 -0.008 0.000 1.148 527 D CA 1.703 55.699 54.000 -0.006 0.000 0.656 527 D CB -0.878 39.919 40.800 -0.005 0.000 1.050 527 D HN 0.467 nan 8.370 nan 0.000 0.426 528 T N -3.011 111.537 114.554 -0.010 0.000 3.075 528 T HA 0.537 4.887 4.350 0.000 0.000 0.251 528 T C 1.064 175.756 174.700 -0.013 0.000 0.979 528 T CA 1.369 63.462 62.100 -0.011 0.000 1.033 528 T CB 1.335 70.196 68.868 -0.012 0.000 1.104 528 T HN 0.962 nan 8.240 nan 0.000 0.473 529 G N 0.661 109.453 108.800 -0.014 0.000 2.278 529 G HA2 0.121 4.081 3.960 0.000 0.000 0.265 529 G HA3 0.121 4.081 3.960 0.000 0.000 0.265 529 G C 0.089 174.978 174.900 -0.019 0.000 1.329 529 G CA -0.222 44.869 45.100 -0.015 0.000 1.017 529 G HN 0.260 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 1.412 178.262 176.870 -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 41.599 42.059 -0.027 0.000 0.899 530 L HN 0.762 nan 8.230 nan 0.000 0.433 531 E N 0.364 120.544 120.200 -0.032 0.000 2.476 531 E HA -0.232 4.118 4.350 0.000 0.000 0.251 531 E C 0.336 176.906 176.600 -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 -0.139 176.414 176.600 -0.078 0.000 1.477 532 E CA 2.189 58.554 56.400 -0.060 0.000 1.742 532 E CB -1.108 28.555 29.700 -0.062 0.000 1.842 532 E HN 0.449 nan 8.360 nan 0.000 0.499 533 D N 1.340 121.677 120.400 -0.104 0.000 2.278 533 D HA 0.502 5.142 4.640 0.000 0.000 0.245 533 D C -0.456 175.734 176.300 -0.183 0.000 1.052 533 D CA -0.761 53.154 54.000 -0.143 0.000 0.834 533 D CB 1.238 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 2.056 121.851 119.914 -0.199 0.000 2.681 534 V HA -0.010 4.110 4.120 0.000 0.000 0.306 534 V C 0.372 176.238 176.094 -0.381 0.000 1.077 534 V CA 0.252 62.405 62.300 -0.245 0.000 1.224 534 V CB -0.411 31.267 31.823 -0.240 0.000 0.879 534 V HN 0.417 nan 8.190 nan 0.000 0.494 535 L N 6.673 127.707 121.223 -0.315 0.000 2.365 535 L HA 0.684 5.025 4.340 0.000 0.000 0.273 535 L C -0.635 176.114 176.870 -0.202 0.000 1.000 535 L CA -0.736 53.918 54.840 -0.310 0.000 0.819 535 L CB 1.642 43.617 42.059 -0.140 0.000 1.284 535 L HN 0.730 nan 8.230 nan 0.000 0.418 536 Y N -1.440 118.870 120.300 0.017 0.000 2.576 536 Y HA 0.551 5.101 4.550 0.000 0.000 0.346 536 Y C -0.785 175.136 175.900 0.035 0.000 1.018 536 Y CA -1.623 56.490 58.100 0.022 0.000 1.050 536 Y CB 1.488 39.954 38.460 0.011 0.000 1.280 536 Y HN 0.356 nan 8.280 nan 0.000 0.474 537 D N 1.744 122.264 120.400 0.199 0.000 2.343 537 D HA 0.375 5.015 4.640 0.000 0.000 0.255 537 D C -0.891 175.373 176.300 -0.061 0.000 1.187 537 D CA 0.232 54.275 54.000 0.070 0.000 0.875 537 D CB 1.839 42.653 40.800 0.022 0.000 1.136 537 D HN 0.427 nan 8.370 nan 0.000 0.469 538 V N 3.263 123.097 119.914 -0.133 0.000 3.074 538 V HA 0.774 4.894 4.120 0.000 0.000 0.314 538 V C -0.442 175.309 176.094 -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 34.149 31.823 -0.243 0.000 1.057 538 V HN 0.777 nan 8.190 nan 0.000 0.438 539 R N 2.774 123.005 120.500 -0.448 0.000 2.741 539 R HA 0.630 4.970 4.340 0.000 0.000 0.274 539 R C -2.109 174.039 176.300 -0.254 0.000 1.029 539 R CA -0.930 54.843 56.100 -0.545 0.000 0.880 539 R CB 1.450 31.532 30.300 -0.363 0.000 1.264 539 R HN 0.463 nan 8.270 nan 0.000 0.465 540 I N 1.727 122.150 120.570 -0.244 0.000 2.339 540 I HA 0.485 4.655 4.170 0.000 0.000 0.290 540 I C -0.686 175.306 176.117 -0.209 0.000 0.994 540 I CA -1.043 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 0.281 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 -0.082 175.924 176.094 -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 -0.301 57.876 58.200 -0.037 0.000 1.013 542 S CB 1.782 65.003 63.200 0.035 0.000 1.053 542 S HN 1.058 nan 8.310 nan 0.000 0.539 543 T N -1.340 113.228 114.554 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 0.596 69.472 68.868 0.014 0.000 1.109 543 T HN 0.541 nan 8.240 nan 0.000 0.514 544 D N 1.898 122.408 120.400 0.183 0.000 2.548 544 D HA 0.034 4.674 4.640 0.000 0.000 0.231 544 D C 0.921 177.325 176.300 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 41.317 40.800 0.084 0.000 1.190 544 D HN 0.682 nan 8.370 nan 0.000 0.469 545 R N 1.323 121.898 120.500 0.125 0.000 2.543 545 R HA 0.102 4.443 4.340 0.000 0.000 0.277 545 R C 0.278 176.650 176.300 0.119 0.000 1.074 545 R CA -0.674 55.556 56.100 0.216 0.000 1.076 545 R CB 0.606 30.993 30.300 0.144 0.000 0.993 545 R HN 0.370 nan 8.270 nan 0.000 0.459 546 D N 2.216 122.693 120.400 0.127 0.000 2.414 546 D HA -0.068 4.573 4.640 0.000 0.000 0.259 546 D C 0.425 176.766 176.300 0.068 0.000 1.269 546 D CA -0.278 53.775 54.000 0.088 0.000 1.028 546 D CB 0.415 41.265 40.800 0.083 0.000 1.093 546 D HN 0.612 nan 8.370 nan 0.000 0.545 547 S N -1.563 114.169 115.700 0.052 0.000 2.584 547 S HA -0.139 4.331 4.470 0.000 0.000 0.240 547 S C 1.258 175.882 174.600 0.041 0.000 0.975 547 S CA 0.608 58.832 58.200 0.039 0.000 0.949 547 S CB -0.335 62.884 63.200 0.032 0.000 0.761 547 S HN 0.643 nan 8.310 nan 0.000 0.536 548 K N 0.570 121.001 120.400 0.052 0.000 2.447 548 K HA 0.301 4.621 4.320 0.000 0.000 0.205 548 K C 0.683 177.326 176.600 0.071 0.000 1.059 548 K CA 0.479 56.797 56.287 0.051 0.000 1.065 548 K CB 0.180 32.705 32.500 0.043 0.000 0.885 548 K HN 0.406 nan 8.250 nan 0.000 0.545 549 G N 1.872 110.732 108.800 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 -0.288 174.768 174.900 0.260 0.000 1.012 549 G CA -0.091 45.106 45.100 0.162 0.000 0.696 549 G HN 0.266 nan 8.290 nan 0.000 0.508 550 I N 0.675 121.372 120.570 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 1.610 39.648 38.000 0.063 0.000 1.221 550 I HN 0.215 nan 8.210 nan 0.000 0.450 551 G N 5.313 114.179 108.800 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 -0.596 174.277 174.900 -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 -0.743 119.589 120.400 -0.115 0.000 2.090 552 K HA 0.493 4.813 4.320 0.000 0.000 0.250 552 K C -0.602 175.879 176.600 -0.199 0.000 1.004 552 K CA -0.668 55.502 56.287 -0.195 0.000 0.919 552 K CB 1.955 34.222 32.500 -0.388 0.000 1.045 552 K HN 0.135 nan 8.250 nan 0.000 0.471 553 V N 3.626 123.441 119.914 -0.165 0.000 2.313 553 V HA 0.339 4.459 4.120 0.000 0.000 0.278 553 V C 0.192 176.146 176.094 -0.233 0.000 1.017 553 V CA -0.740 61.461 62.300 -0.165 0.000 0.823 553 V CB 0.417 32.218 31.823 -0.036 0.000 1.010 553 V HN 0.607 nan 8.190 nan 0.000 0.443 554 I N 3.134 123.512 120.570 -0.320 0.000 2.750 554 I HA 0.741 4.911 4.170 0.000 0.000 0.308 554 I C -0.744 175.264 176.117 -0.182 0.000 1.016 554 I CA -0.873 60.248 61.300 -0.297 0.000 1.098 554 I CB 2.305 39.999 38.000 -0.509 0.000 1.279 554 I HN 0.524 nan 8.210 nan 0.000 0.454 555 I N 2.966 123.550 120.570 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 1.774 39.868 38.000 0.158 0.000 1.241 555 I HN 1.033 nan 8.210 nan 0.000 0.421 556 G N 6.032 115.055 108.800 0.373 0.000 2.321 556 G HA2 0.327 4.287 3.960 0.000 0.000 0.296 556 G HA3 0.327 4.287 3.960 0.000 0.000 0.296 556 G C -3.445 171.393 174.900 -0.103 0.000 1.287 556 G CA -0.674 44.495 45.100 0.116 0.000 0.846 556 G HN 0.365 nan 8.290 nan 0.000 0.508 557 P HA 0.748 nan 4.420 nan 0.000 0.289 557 P C -0.840 175.907 177.300 -0.922 0.000 1.299 557 P CA -0.344 62.246 63.100 -0.849 0.000 0.766 557 P CB 0.615 31.892 31.700 -0.704 0.000 1.226 558 F N -2.040 117.649 119.950 -0.435 0.000 2.980 558 F HA 0.666 5.193 4.527 0.000 0.000 0.335 558 F C 0.108 175.839 175.800 -0.115 0.000 1.210 558 F CA -0.813 57.022 58.000 -0.276 0.000 0.986 558 F CB 0.232 39.251 39.000 0.032 0.000 1.469 558 F HN 0.190 nan 8.300 nan 0.000 0.519 559 A N -0.333 122.719 122.820 0.387 0.000 2.269 559 A HA 0.578 4.898 4.320 0.000 0.000 0.327 559 A C 0.128 177.858 177.584 0.243 0.000 1.112 559 A CA -0.312 51.906 52.037 0.302 0.000 0.865 559 A CB 0.385 19.618 19.000 0.388 0.000 1.227 559 A HN 0.628 nan 8.150 nan 0.000 0.498 560 S N -0.307 115.493 115.700 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 0.132 0.000 0.958 560 S CA 0.507 58.786 58.200 0.131 0.000 0.943 560 S CB -0.585 62.668 63.200 0.088 0.000 0.779 560 S HN 1.539 nan 8.310 nan 0.000 0.526 561 G N 0.983 109.874 108.800 0.153 0.000 2.452 561 G HA2 0.116 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 -1.245 173.791 174.900 0.226 0.000 1.208 561 G CA -0.440 44.788 45.100 0.213 0.000 0.946 561 G HN 0.084 nan 8.290 nan 0.000 0.481 562 D N -0.207 120.403 120.400 0.350 0.000 2.340 562 D HA 0.260 4.900 4.640 0.000 0.000 0.220 562 D C 0.340 176.781 176.300 0.236 0.000 1.039 562 D CA 0.577 54.800 54.000 0.373 0.000 0.866 562 D CB 1.161 42.378 40.800 0.695 0.000 0.913 562 D HN 0.082 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 0.109 176.083 176.094 -0.200 0.000 1.031 563 V CA -0.730 61.425 62.300 -0.241 0.000 0.871 563 V CB 1.965 33.316 31.823 -0.788 0.000 0.988 563 V HN 0.044 nan 8.190 nan 0.000 0.432 564 T N 2.093 116.544 114.554 -0.171 0.000 2.729 564 T HA 0.479 4.829 4.350 0.000 0.000 0.296 564 T C -0.275 174.345 174.700 -0.134 0.000 0.928 564 T CA -0.642 61.398 62.100 -0.099 0.000 1.045 564 T CB 0.436 69.274 68.868 -0.050 0.000 0.902 564 T HN 0.678 nan 8.240 nan 0.000 0.500 565 E N 3.506 123.666 120.200 -0.066 0.000 2.227 565 E HA 0.354 4.705 4.350 0.000 0.000 0.282 565 E C 0.072 176.668 176.600 -0.007 0.000 1.015 565 E CA -0.818 55.563 56.400 -0.031 0.000 0.823 565 E CB 0.786 30.524 29.700 0.063 0.000 1.081 565 E HN 0.521 nan 8.360 nan 0.000 0.396 566 N N 1.132 119.829 118.700 -0.006 0.000 3.184 566 N HA 0.040 4.780 4.740 0.000 0.000 0.353 566 N C 0.714 176.236 175.510 0.020 0.000 1.441 566 N CA -0.535 52.518 53.050 0.003 0.000 0.723 566 N CB 0.487 38.969 38.487 -0.008 0.000 1.547 566 N HN 0.548 nan 8.380 nan 0.000 0.624 567 E N 0.009 120.220 120.200 0.018 0.000 2.152 567 E HA -0.059 4.291 4.350 0.000 0.000 0.192 567 E C 0.488 177.106 176.600 0.030 0.000 0.983 567 E CA 1.140 57.555 56.400 0.024 0.000 0.818 567 E CB 0.184 29.895 29.700 0.019 0.000 0.758 567 E HN 0.319 nan 8.360 nan 0.000 0.467 568 N N 0.560 119.274 118.700 0.023 0.000 2.240 568 N HA 0.022 4.762 4.740 0.000 0.000 0.187 568 N C 0.505 176.038 175.510 0.039 0.000 1.042 568 N CA 0.449 53.516 53.050 0.028 0.000 0.861 568 N CB -0.109 38.387 38.487 0.015 0.000 1.026 568 N HN 0.107 nan 8.380 nan 0.000 0.441 569 I N 2.665 123.242 120.570 0.011 0.000 2.680 569 I HA -0.063 4.107 4.170 0.000 0.000 0.286 569 I C 0.002 176.164 176.117 0.075 0.000 1.144 569 I CA 0.579 61.875 61.300 -0.007 0.000 1.370 569 I CB -0.019 37.907 38.000 -0.124 0.000 1.420 569 I HN 0.027 nan 8.210 nan 0.000 0.540 570 Q N 7.338 127.264 119.800 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 0.359 0.000 1.068 570 Q CA -2.013 53.952 55.803 0.269 0.000 0.816 570 Q CB 2.283 31.110 28.738 0.149 0.000 1.387 570 Q HN 0.212 nan 8.270 nan 0.000 0.413 571 P HA -0.054 nan 4.420 nan 0.000 0.266 571 P C -0.572 176.745 177.300 0.027 0.000 1.195 571 P CA -0.148 62.832 63.100 -0.201 0.000 0.768 571 P CB 0.130 31.707 31.700 -0.205 0.000 0.838 572 Y N 2.815 123.050 120.300 -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 0.019 0.000 1.225 572 Y CA 0.474 58.562 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 0.823 175.262 174.700 -0.434 0.000 1.039 573 T CA 1.020 62.906 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 0.486 108.826 108.800 -0.768 0.000 2.690 574 G HA2 0.488 4.449 3.960 0.000 0.000 0.293 574 G HA3 0.488 4.449 3.960 0.000 0.000 0.293 574 G C -1.395 173.451 174.900 -0.090 0.000 1.399 574 G CA -0.958 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 0.006 118.711 118.700 0.010 0.000 2.353 575 N HA 0.189 4.929 4.740 0.000 0.000 0.248 575 N C -0.125 175.459 175.510 0.125 0.000 1.240 575 N CA 0.893 53.966 53.050 0.038 0.000 0.862 575 N CB 1.179 39.630 38.487 -0.059 0.000 1.086 575 N HN 0.602 nan 8.380 nan 0.000 0.453 576 D N 0.857 121.388 120.400 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 0.450 0.000 0.891 576 D CA -0.079 54.118 54.000 0.329 0.000 0.755 576 D CB -1.004 40.045 40.800 0.414 0.000 1.742 576 D HN 0.333 nan 8.370 nan 0.000 0.300 577 F N -1.694 118.263 119.950 0.011 0.000 3.737 577 F HA 0.524 5.051 4.527 0.000 0.000 0.327 577 F C -1.593 174.169 175.800 -0.063 0.000 1.053 577 F CA -1.202 56.782 58.000 -0.027 0.000 0.825 577 F CB 0.085 39.051 39.000 -0.056 0.000 1.651 577 F HN -0.292 nan 8.300 nan 0.000 0.485 578 N N 1.591 120.272 118.700 -0.032 0.000 2.457 578 N HA 0.356 5.097 4.740 0.000 0.000 0.250 578 N C -1.326 174.072 175.510 -0.187 0.000 0.982 578 N CA -0.685 52.278 53.050 -0.146 0.000 0.941 578 N CB 1.513 39.990 38.487 -0.016 0.000 1.120 578 N HN 0.494 nan 8.380 nan 0.000 0.505 579 K N 1.173 121.380 120.400 -0.321 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 -0.877 55.333 56.287 -0.129 0.000 0.916 579 K CB 0.996 33.456 32.500 -0.067 0.000 1.039 579 K HN 0.273 nan 8.250 nan 0.000 0.455 580 L N -1.010 120.274 121.223 0.102 0.000 2.365 580 L HA 0.620 4.960 4.340 0.000 0.000 0.267 580 L C -0.101 176.787 176.870 0.030 0.000 1.033 580 L CA -1.102 53.763 54.840 0.043 0.000 0.802 580 L CB 0.031 42.105 42.059 0.025 0.000 1.267 580 L HN 0.673 nan 8.230 nan 0.000 0.457 581 A N 1.974 124.797 122.820 0.005 0.000 2.526 581 A HA 0.175 4.495 4.320 0.000 0.000 0.267 581 A C 0.460 178.041 177.584 -0.005 0.000 1.095 581 A CA 0.118 52.154 52.037 -0.002 0.000 0.775 581 A CB -1.266 17.731 19.000 -0.005 0.000 1.036 581 A HN 0.845 nan 8.150 nan 0.000 0.510 582 N N 2.597 121.292 118.700 -0.007 0.000 3.259 582 N HA -0.011 4.729 4.740 0.000 0.000 0.308 582 N C 0.646 176.155 175.510 -0.002 0.000 1.334 582 N CA 0.295 53.335 53.050 -0.015 0.000 1.202 582 N CB -0.307 38.165 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 0.620 175.233 174.600 0.021 0.000 0.989 583 S CA 0.585 58.791 58.200 0.010 0.000 0.951 583 S CB 0.066 63.273 63.200 0.011 0.000 0.759 583 S HN 0.367 nan 8.310 nan 0.000 0.523 584 D N 0.342 120.760 120.400 0.029 0.000 2.398 584 D HA 0.275 4.915 4.640 0.000 0.000 0.210 584 D C 1.467 177.793 176.300 0.043 0.000 1.094 584 D CA 0.638 54.670 54.000 0.053 0.000 0.839 584 D CB 0.653 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 1.946 110.754 108.800 0.015 0.000 2.225 585 G HA2 -0.337 3.624 3.960 0.000 0.000 0.254 585 G HA3 -0.337 3.624 3.960 0.000 0.000 0.254 585 G C 0.545 175.435 174.900 -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 0.779 121.253 120.500 -0.043 0.000 2.774 586 R HA 0.532 4.872 4.340 0.000 0.000 0.269 586 R C -0.075 176.127 176.300 -0.162 0.000 1.068 586 R CA 0.592 56.632 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 0.421 nan 8.270 nan 0.000 0.513 587 D N -0.120 120.157 120.400 -0.204 0.000 2.127 587 D HA 0.135 4.775 4.640 0.000 0.000 0.167 587 D C -1.595 174.531 176.300 -0.291 0.000 1.210 587 D CA -0.601 53.207 54.000 -0.320 0.000 0.976 587 D CB 0.354 41.069 40.800 -0.142 0.000 1.975 587 D HN 0.460 nan 8.370 nan 0.000 0.527 588 K N 3.042 123.171 120.400 -0.452 0.000 2.606 588 K HA 0.291 4.611 4.320 0.000 0.000 0.259 588 K C -1.592 174.738 176.600 -0.450 0.000 1.001 588 K CA -0.596 55.489 56.287 -0.336 0.000 0.881 588 K CB 1.236 33.611 32.500 -0.208 0.000 1.288 588 K HN 0.275 nan 8.250 nan 0.000 0.452 589 Y N 1.023 121.232 120.300 -0.152 0.000 2.528 589 Y HA 0.490 5.040 4.550 0.000 0.000 0.335 589 Y C -0.393 175.298 175.900 -0.349 0.000 1.093 589 Y CA -0.656 57.395 58.100 -0.081 0.000 1.134 589 Y CB 1.288 39.767 38.460 0.032 0.000 1.253 589 Y HN 0.359 nan 8.280 nan 0.000 0.478 590 Y N -0.308 120.123 120.300 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 -1.389 56.748 58.100 0.062 0.000 1.052 590 Y CB 1.550 39.975 38.460 -0.057 0.000 1.215 590 Y HN 0.207 nan 8.280 nan 0.000 0.451 591 V N 5.069 125.033 119.914 0.084 0.000 2.655 591 V HA 0.034 4.154 4.120 0.000 0.000 0.300 591 V C 0.687 176.776 176.094 -0.008 0.000 1.044 591 V CA 0.464 62.725 62.300 -0.065 0.000 1.095 591 V CB 0.426 32.193 31.823 -0.094 0.000 0.952 591 V HN 0.794 nan 8.190 nan 0.000 0.485 592 I N 1.169 121.718 120.570 -0.035 0.000 4.026 592 I HA 0.777 4.947 4.170 0.000 0.000 0.324 592 I C 0.394 176.552 176.117 0.068 0.000 1.474 592 I CA 0.134 61.438 61.300 0.007 0.000 1.107 592 I CB 0.569 38.562 38.000 -0.012 0.000 1.345 592 I HN 0.708 nan 8.210 nan 0.000 0.531 593 G N 1.502 110.337 108.800 0.059 0.000 2.452 593 G HA2 0.470 4.430 3.960 0.000 0.000 0.224 593 G HA3 0.470 4.430 3.960 0.000 0.000 0.224 593 G C -1.937 173.001 174.900 0.064 0.000 1.208 593 G CA -0.025 45.157 45.100 0.137 0.000 0.946 593 G HN 0.510 nan 8.290 nan 0.000 0.481 594 E N -1.289 118.960 120.200 0.082 0.000 2.396 594 E HA 0.509 4.859 4.350 0.000 0.000 0.280 594 E C -1.684 174.902 176.600 -0.024 0.000 1.065 594 E CA -1.031 55.369 56.400 -0.001 0.000 0.831 594 E CB 1.512 31.206 29.700 -0.010 0.000 1.272 594 E HN 0.674 nan 8.360 nan 0.000 0.443 595 I N 0.212 120.698 120.570 -0.140 0.000 2.359 595 I HA 0.343 4.513 4.170 0.000 0.000 0.294 595 I C -0.093 175.865 176.117 -0.265 0.000 0.987 595 I CA -0.541 60.607 61.300 -0.253 0.000 1.225 595 I CB 1.077 38.715 38.000 -0.604 0.000 1.366 595 I HN 0.542 nan 8.210 nan 0.000 0.466 596 N N 3.722 122.330 118.700 -0.152 0.000 2.469 596 N HA 0.207 4.947 4.740 0.000 0.000 0.239 596 N C 0.200 175.681 175.510 -0.048 0.000 1.053 596 N CA -0.318 52.691 53.050 -0.070 0.000 0.937 596 N CB 0.466 38.943 38.487 -0.015 0.000 1.163 596 N HN 0.563 nan 8.380 nan 0.000 0.509 597 Y N 3.730 124.058 120.300 0.047 0.000 2.114 597 Y HA -0.067 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 1.331 59.460 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 -0.166 nan 4.420 nan 0.000 0.214 598 P C 1.359 178.708 177.300 0.082 0.000 1.162 598 P CA 2.369 65.538 63.100 0.115 0.000 0.879 598 P CB -0.174 31.578 31.700 0.087 0.000 0.786 599 A N -0.468 122.390 122.820 0.063 0.000 2.121 599 A HA -0.083 4.237 4.320 0.000 0.000 0.218 599 A C 0.620 178.229 177.584 0.043 0.000 1.154 599 A CA 1.147 53.207 52.037 0.038 0.000 0.679 599 A CB -1.533 17.479 19.000 0.020 0.000 0.795 599 A HN 0.260 nan 8.150 nan 0.000 0.458 600 D N -1.444 118.995 120.400 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 -0.227 119.701 119.914 0.022 0.000 2.808 601 V HA 0.803 4.923 4.120 0.000 0.000 0.308 601 V C 0.128 176.225 176.094 0.005 0.000 1.099 601 V CA -0.958 61.345 62.300 0.005 0.000 0.920 601 V CB 2.209 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 -1.391 174.771 176.117 0.076 0.000 1.023 602 I CA -0.595 60.742 61.300 0.061 0.000 1.083 602 I CB 1.955 40.019 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 -1.284 174.651 175.900 0.059 0.000 0.969 603 Y CA -0.737 57.308 58.100 -0.091 0.000 1.052 603 Y CB 1.718 40.118 38.460 -0.099 0.000 1.215 603 Y HN 0.696 nan 8.280 nan 0.000 0.451 604 W N 5.422 126.285 121.300 -0.729 0.000 3.042 604 W HA 0.678 5.338 4.660 0.000 0.000 0.342 604 W C -2.341 173.673 176.519 -0.842 0.000 1.240 604 W CA -1.101 55.884 57.345 -0.600 0.000 1.166 604 W CB 1.293 30.561 29.460 -0.320 0.000 1.469 604 W HN 0.505 nan 8.180 nan 0.000 0.579 605 N N 1.849 120.409 118.700 -0.233 0.000 2.655 605 N HA 0.234 4.974 4.740 0.000 0.000 0.277 605 N C -0.060 175.276 175.510 -0.289 0.000 1.177 605 N CA -0.477 52.354 53.050 -0.365 0.000 0.882 605 N CB 1.301 39.644 38.487 -0.239 0.000 1.481 605 N HN 0.694 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 -0.026 0.000 1.159 607 A CA 1.349 53.365 52.037 -0.035 0.000 0.680 607 A CB -0.445 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 1.044 57.316 56.287 -0.025 0.000 0.948 608 K CB -0.381 32.117 32.500 -0.003 0.000 0.728 608 K HN 0.799 nan 8.250 nan 0.000 0.448 609 I N -1.397 119.130 120.570 -0.072 0.000 3.653 609 I HA 0.091 4.262 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 -0.661 60.562 61.300 -0.128 0.000 0.839 609 I CB 0.330 38.182 38.000 -0.246 0.000 1.644 609 I HN -0.133 nan 8.210 nan 0.000 0.767 610 N N 1.183 119.842 118.700 -0.067 0.000 2.389 610 N HA 0.380 5.120 4.740 0.000 0.000 0.260 610 N C -0.746 174.823 175.510 0.098 0.000 1.191 610 N CA -0.107 52.954 53.050 0.019 0.000 0.885 610 N CB 0.501 38.985 38.487 -0.004 0.000 1.162 610 N HN 0.435 nan 8.380 nan 0.000 0.512 611 L N 1.112 122.437 121.223 0.170 0.000 2.305 611 L HA 0.309 4.649 4.340 0.000 0.000 0.281 611 L C 0.536 177.695 176.870 0.483 0.000 1.085 611 L CA -0.220 54.809 54.840 0.316 0.000 0.813 611 L CB 0.756 43.056 42.059 0.402 0.000 1.157 611 L HN -0.093 nan 8.230 nan 0.000 0.436 612 T N -0.214 114.546 114.554 0.345 0.000 2.889 612 T HA 0.077 4.427 4.350 0.000 0.000 0.291 612 T C 1.303 176.212 174.700 0.348 0.000 0.995 612 T CA -0.500 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 1.663 117.408 115.700 0.076 0.000 2.440 613 S HA -0.201 4.269 4.470 0.000 0.000 0.240 613 S C 1.616 176.455 174.600 0.399 0.000 1.014 613 S CA 0.970 59.357 58.200 0.312 0.000 0.980 613 S CB -0.410 62.664 63.200 -0.210 0.000 0.775 613 S HN 0.684 nan 8.310 nan 0.000 0.499 614 E N 1.781 122.088 120.200 0.178 0.000 2.118 614 E HA -0.013 4.337 4.350 0.000 0.000 0.195 614 E C 1.679 178.325 176.600 0.076 0.000 0.992 614 E CA 0.972 57.435 56.400 0.105 0.000 0.804 614 E CB -0.226 29.502 29.700 0.045 0.000 0.741 614 E HN 0.554 nan 8.360 nan 0.000 0.458 615 K N -0.268 120.158 120.400 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 0.164 56.353 56.287 -0.163 0.000 1.063 615 K CB 0.007 32.465 32.500 -0.069 0.000 0.839 615 K HN 0.081 nan 8.250 nan 0.000 0.505 616 F N 0.524 120.638 119.950 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 1.549 40.606 39.000 0.094 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 -0.110 4.241 4.350 0.000 0.000 0.195 617 E C 0.622 177.176 176.600 -0.077 0.000 0.991 617 E CA 1.164 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 -2.240 117.508 119.914 -0.277 0.000 3.403 618 V HA 0.173 4.293 4.120 0.000 0.000 0.305 618 V C 0.870 176.749 176.094 -0.357 0.000 1.060 618 V CA -0.748 61.331 62.300 -0.368 0.000 1.053 618 V CB 1.584 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 -0.593 119.116 119.800 -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 56.697 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 1.668 116.252 114.554 0.050 0.000 2.875 620 T HA 0.648 4.998 4.350 0.000 0.000 0.284 620 T C 0.054 174.801 174.700 0.078 0.000 0.995 620 T CA -0.463 61.682 62.100 0.076 0.000 1.060 620 T CB 0.293 69.189 68.868 0.046 0.000 0.967 620 T HN 0.247 nan 8.240 nan 0.000 0.476 621 I N 0.663 121.316 120.570 0.138 0.000 3.264 621 I HA 0.749 4.919 4.170 0.000 0.000 0.315 621 I C -1.043 175.155 176.117 0.136 0.000 1.154 621 I CA -1.218 60.184 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 2.475 122.736 120.200 0.103 0.000 2.183 622 E HA 0.515 4.865 4.350 0.000 0.000 0.271 622 E C -1.476 175.031 176.600 -0.155 0.000 0.919 622 E CA -0.791 55.560 56.400 -0.081 0.000 0.781 622 E CB 2.915 32.514 29.700 -0.167 0.000 1.140 622 E HN 0.496 nan 8.360 nan 0.000 0.402 623 L N 3.371 124.463 121.223 -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 0.220 42.346 42.059 0.112 0.000 1.220 623 L HN 0.401 nan 8.230 nan 0.000 0.423 624 Y N 2.671 123.074 120.300 0.172 0.000 2.342 624 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 624 Y C 0.665 176.627 175.900 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 0.306 116.104 115.700 0.163 0.000 2.564 625 S HA 0.633 5.103 4.470 0.000 0.000 0.274 625 S C -1.757 172.811 174.600 -0.053 0.000 1.124 625 S CA -1.217 56.977 58.200 -0.009 0.000 0.869 625 S CB 1.928 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 0.344 120.718 120.400 -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 1.067 41.859 40.800 -0.013 0.000 1.194 626 D HN 0.251 nan 8.370 nan 0.000 0.481 627 P HA 0.154 nan 4.420 nan 0.000 0.274 627 P C 0.382 177.665 177.300 -0.027 0.000 1.256 627 P CA -0.542 62.523 63.100 -0.057 0.000 0.795 627 P CB 0.589 32.263 31.700 -0.043 0.000 1.038 628 T N -2.867 111.680 114.554 -0.012 0.000 3.069 628 T HA 0.134 4.484 4.350 0.000 0.000 0.252 628 T C -0.230 174.473 174.700 0.006 0.000 1.053 628 T CA 0.105 62.203 62.100 -0.003 0.000 0.964 628 T CB -0.505 68.365 68.868 0.004 0.000 1.005 628 T HN 0.315 nan 8.240 nan 0.000 0.532 629 D N 2.471 122.873 120.400 0.002 0.000 2.312 629 D HA 0.245 4.885 4.640 0.000 0.000 0.252 629 D C 0.323 176.607 176.300 -0.026 0.000 1.150 629 D CA -0.420 53.573 54.000 -0.012 0.000 0.870 629 D CB 0.926 41.696 40.800 -0.050 0.000 1.153 629 D HN -0.049 nan 8.370 nan 0.000 0.457 630 D N 0.702 121.083 120.400 -0.031 0.000 2.340 630 D HA 0.034 4.674 4.640 0.000 0.000 0.220 630 D C -0.270 175.984 176.300 -0.077 0.000 1.039 630 D CA 0.402 54.380 54.000 -0.037 0.000 0.866 630 D CB 0.577 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 2.137 121.963 119.914 -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 4.769 125.139 120.570 -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 60.900 61.300 -0.285 0.000 1.227 632 I CB 1.013 38.994 38.000 -0.031 0.000 1.366 632 I HN 0.379 nan 8.210 nan 0.000 0.466 633 F N 3.427 123.416 119.950 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 1.510 40.530 39.000 0.034 0.000 1.128 633 F HN 0.496 nan 8.300 nan 0.000 0.475 634 T N 1.636 116.310 114.554 0.199 0.000 2.865 634 T HA 0.722 5.072 4.350 0.000 0.000 0.302 634 T C 0.257 175.020 174.700 0.105 0.000 1.078 634 T CA 0.127 62.290 62.100 0.106 0.000 0.942 634 T CB 1.534 70.442 68.868 0.067 0.000 1.387 634 T HN 0.904 nan 8.240 nan 0.000 0.557 635 R N -0.953 119.575 120.500 0.046 0.000 4.247 635 R HA 0.162 4.502 4.340 0.000 0.000 0.109 635 R C -1.369 174.884 176.300 -0.080 0.000 0.732 635 R CA -0.333 55.764 56.100 -0.004 0.000 0.440 635 R CB -0.310 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 0.316 4.956 4.640 0.000 0.000 0.227 636 D C 0.404 176.230 176.300 -0.789 0.000 1.190 636 D CA 1.523 55.263 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 2.200 110.644 108.800 -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 -0.253 115.344 115.700 -0.172 0.000 2.586 638 S HA 0.759 5.230 4.470 0.000 0.000 0.274 638 S C -0.458 174.124 174.600 -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 1.103 nan 8.310 nan 0.000 0.512 639 L N 3.396 124.549 121.223 -0.116 0.000 2.614 639 L HA 0.514 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 1.248 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 5.512 126.047 120.570 -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 8.023 127.925 119.914 -0.020 0.000 2.914 641 V HA 0.507 4.627 4.120 0.000 0.000 0.314 641 V C -1.521 174.518 176.094 -0.091 0.000 1.084 641 V CA -0.688 61.604 62.300 -0.014 0.000 0.963 641 V CB 2.586 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 4.516 124.181 119.950 -0.475 0.000 2.513 642 F HA 0.602 5.129 4.527 0.000 0.000 0.358 642 F C 0.028 175.640 175.800 -0.312 0.000 1.118 642 F CA -0.223 57.343 58.000 -0.723 0.000 1.037 642 F CB 1.199 39.127 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 0.287 176.553 176.600 -0.555 0.000 1.143 643 E CA -0.081 56.054 56.400 -0.442 0.000 1.002 643 E CB 0.888 30.454 29.700 -0.222 0.000 1.315 643 E HN 0.823 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 -0.215 4.525 4.740 0.000 0.000 0.191 644 N C 1.312 176.625 175.510 -0.329 0.000 1.037 644 N CA 2.255 54.928 53.050 -0.629 0.000 0.848 644 N CB 0.245 38.382 38.487 -0.584 0.000 1.021 644 N HN 0.259 nan 8.380 nan 0.000 0.422 645 D N 0.398 120.647 120.400 -0.251 0.000 2.191 645 D HA -0.254 4.386 4.640 0.000 0.000 0.190 645 D C 1.631 177.831 176.300 -0.167 0.000 1.007 645 D CA 1.408 55.308 54.000 -0.167 0.000 0.865 645 D CB -0.771 39.962 40.800 -0.111 0.000 0.929 645 D HN 0.428 nan 8.370 nan 0.000 0.447 646 L N -1.970 119.137 121.223 -0.194 0.000 2.640 646 L HA 0.285 4.625 4.340 0.000 0.000 0.230 646 L C 0.451 177.174 176.870 -0.244 0.000 1.123 646 L CA -0.164 54.569 54.840 -0.179 0.000 0.900 646 L CB 0.310 42.270 42.059 -0.164 0.000 1.146 646 L HN -0.114 nan 8.230 nan 0.000 0.484 647 R N -0.873 119.441 120.500 -0.309 0.000 2.568 647 R HA 0.214 4.554 4.340 0.000 0.000 0.232 647 R C -2.341 173.715 176.300 -0.407 0.000 1.412 647 R CA -0.952 54.880 56.100 -0.447 0.000 1.492 647 R CB 0.040 30.063 30.300 -0.461 0.000 1.441 647 R HN -0.102 nan 8.270 nan 0.000 0.768 648 P HA -0.126 nan 4.420 nan 0.000 0.220 648 P C 0.627 177.823 177.300 -0.172 0.000 1.152 648 P CA 0.796 63.773 63.100 -0.206 0.000 0.812 648 P CB 0.234 31.843 31.700 -0.153 0.000 0.792 649 Q N -0.914 118.727 119.800 -0.265 0.000 2.325 649 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 649 Q C 0.509 176.490 176.000 -0.032 0.000 0.988 649 Q CA 1.370 57.045 55.803 -0.214 0.000 0.887 649 Q CB -1.325 27.192 28.738 -0.368 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 38.945 38.460 -0.004 0.000 1.606 650 Y HN 0.062 nan 8.280 nan 0.000 0.508 651 L N 1.560 122.900 121.223 0.196 0.000 3.992 651 L HA 0.140 4.480 4.340 0.000 0.000 0.266 651 L C -1.143 175.791 176.870 0.107 0.000 1.014 651 L CA -0.272 54.673 54.840 0.176 0.000 1.217 651 L CB 1.596 43.787 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 5.052 4.350 0.000 0.000 0.282 652 T C -0.518 174.224 174.700 0.070 0.000 0.990 652 T CA -0.501 61.639 62.100 0.066 0.000 0.960 652 T CB 1.217 70.113 68.868 0.047 0.000 0.948 652 T HN 0.375 nan 8.240 nan 0.000 0.438 653 I N 3.722 124.330 120.570 0.063 0.000 2.328 653 I HA 0.326 4.496 4.170 0.000 0.000 0.287 653 I C -0.338 175.813 176.117 0.057 0.000 1.012 653 I CA -0.680 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 42.742 40.800 0.044 0.000 1.046 654 D HN 0.181 nan 8.370 nan 0.000 0.507 655 L N 1.420 122.707 121.223 0.108 0.000 2.468 655 L HA 0.365 4.705 4.340 0.000 0.000 0.254 655 L C 0.667 177.618 176.870 0.134 0.000 1.171 655 L CA -0.071 54.875 54.840 0.176 0.000 0.809 655 L CB 0.428 42.660 42.059 0.288 0.000 1.155 655 L HN 0.329 nan 8.230 nan 0.000 0.473 656 E N 0.477 120.743 120.200 0.110 0.000 2.307 656 E HA 0.418 4.768 4.350 0.000 0.000 0.280 656 E C -2.784 173.613 176.600 -0.338 0.000 0.900 656 E CA -1.695 54.674 56.400 -0.051 0.000 0.790 656 E CB 2.317 31.993 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 -0.394 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 0.931 121.282 120.570 -0.366 0.000 2.545 658 I HA 0.237 4.408 4.170 0.000 0.000 0.292 658 I C 0.118 176.166 176.117 -0.115 0.000 1.040 658 I CA -0.855 60.335 61.300 -0.185 0.000 1.068 658 I CB 1.622 39.533 38.000 -0.148 0.000 1.251 658 I HN 0.338 nan 8.210 nan 0.000 0.424 659 S N 5.212 120.866 115.700 -0.076 0.000 2.568 659 S HA 0.218 4.688 4.470 0.000 0.000 0.282 659 S C -0.013 174.563 174.600 -0.040 0.000 1.338 659 S CA -0.498 57.673 58.200 -0.049 0.000 1.045 659 S CB 0.481 63.659 63.200 -0.038 0.000 0.873 659 S HN 0.601 nan 8.310 nan 0.000 0.516 660 Q N 1.217 120.996 119.800 -0.034 0.000 2.443 660 Q HA 0.432 4.772 4.340 0.000 0.000 0.232 660 Q C -0.690 175.298 176.000 -0.021 0.000 1.026 660 Q CA -0.535 55.246 55.803 -0.037 0.000 0.924 660 Q CB 0.408 29.110 28.738 -0.061 0.000 1.256 660 Q HN 0.620 nan 8.270 nan 0.000 0.519 661 L N 1.979 123.194 121.223 -0.013 0.000 2.342 661 L HA 0.411 4.751 4.340 0.000 0.000 0.271 661 L C -0.839 176.058 176.870 0.044 0.000 1.008 661 L CA -0.241 54.607 54.840 0.013 0.000 0.818 661 L CB 1.455 43.525 42.059 0.017 0.000 1.296 661 L HN 1.047 nan 8.230 nan 0.000 0.427 662 E N 2.957 123.197 120.200 0.067 0.000 0.768 662 E HA -0.290 4.060 4.350 0.000 0.000 0.365 662 E C -1.093 175.617 176.600 0.183 0.000 1.016 662 E CA 0.971 57.446 56.400 0.125 0.000 1.380 662 E CB -0.288 29.510 29.700 0.163 0.000 0.297 662 E HN 0.460 nan 8.360 nan 0.000 0.365 663 H N 3.312 122.419 119.070 0.061 0.000 2.716 663 H HA 0.339 4.896 4.556 0.000 0.000 0.260 663 H C -1.081 174.325 175.328 0.130 0.000 1.280 663 H CA -0.192 55.901 56.048 0.075 0.000 1.506 663 H CB 0.097 29.886 29.762 0.044 0.000 1.514 663 H HN 0.494 nan 8.280 nan 0.000 0.502 664 H N 3.498 122.555 119.070 -0.023 0.000 5.098 664 H HA 0.156 4.712 4.556 0.000 0.000 0.765 664 H C -1.160 173.969 175.328 -0.332 0.000 1.956 664 H CA -0.148 55.771 56.048 -0.214 0.000 1.594 664 H CB 0.021 29.627 29.762 -0.261 0.000 3.640 664 H HN 0.874 nan 8.280 nan 0.000 0.592 665 H N 0.000 119.007 119.070 -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