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_K 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 0.615 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 0.765 175.126 174.700 -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 3.467 125.941 122.820 -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 2.636 54.333 52.037 -0.566 0.000 0.628 342 A CB -1.203 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 -0.579 113.922 114.554 -0.089 0.000 2.746 343 T HA -0.144 4.206 4.350 0.000 0.000 0.267 343 T C 1.651 176.421 174.700 0.117 0.000 1.039 343 T CA 1.771 63.881 62.100 0.017 0.000 1.142 343 T CB -0.471 68.409 68.868 0.021 0.000 0.866 343 T HN 0.465 nan 8.240 nan 0.000 0.444 344 D N -0.200 120.314 120.400 0.189 0.000 2.117 344 D HA -0.071 4.569 4.640 0.000 0.000 0.197 344 D C 1.896 178.471 176.300 0.459 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 1.387 121.729 120.300 0.069 0.000 2.224 345 Y HA -0.093 4.457 4.550 0.000 0.000 0.289 345 Y C 2.122 178.083 175.900 0.103 0.000 1.146 345 Y CA 0.321 58.457 58.100 0.060 0.000 1.182 345 Y CB -1.047 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 -0.163 4.477 4.640 0.000 0.000 0.196 346 D C 2.336 178.735 176.300 0.165 0.000 0.992 346 D CA 2.243 56.321 54.000 0.131 0.000 0.833 346 D CB -0.676 40.161 40.800 0.062 0.000 0.954 346 D HN 0.469 nan 8.370 nan 0.000 0.455 347 T N -1.150 113.512 114.554 0.181 0.000 2.569 347 T HA -0.258 4.092 4.350 0.000 0.000 0.263 347 T C 1.948 176.763 174.700 0.191 0.000 1.074 347 T CA 1.085 63.276 62.100 0.152 0.000 1.176 347 T CB -1.184 67.762 68.868 0.131 0.000 0.863 347 T HN 0.065 nan 8.240 nan 0.000 0.410 348 F N 1.430 121.431 119.950 0.086 0.000 2.105 348 F HA -0.230 4.297 4.527 0.000 0.000 0.294 348 F C 2.355 178.234 175.800 0.132 0.000 1.054 348 F CA 1.960 60.005 58.000 0.074 0.000 1.276 348 F CB -0.359 38.660 39.000 0.031 0.000 1.021 348 F HN 0.096 nan 8.300 nan 0.000 0.493 349 V N -2.775 117.351 119.914 0.354 0.000 3.125 349 V HA -0.061 4.059 4.120 0.000 0.000 0.249 349 V C 1.796 178.065 176.094 0.292 0.000 1.113 349 V CA 1.291 63.823 62.300 0.386 0.000 1.106 349 V CB 0.094 32.040 31.823 0.204 0.000 0.768 349 V HN 0.112 nan 8.190 nan 0.000 0.468 350 S N -0.056 115.755 115.700 0.185 0.000 2.727 350 S HA -0.001 4.469 4.470 0.000 0.000 0.226 350 S C 1.310 175.975 174.600 0.109 0.000 0.963 350 S CA 0.741 59.025 58.200 0.140 0.000 0.950 350 S CB -0.243 63.022 63.200 0.108 0.000 0.779 350 S HN 0.698 nan 8.310 nan 0.000 0.532 351 E N -0.185 120.081 120.200 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 0.186 120.678 120.500 -0.014 0.000 2.261 352 R HA -0.074 4.266 4.340 0.000 0.000 0.236 352 R C 1.098 177.148 176.300 -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 30.114 30.300 -0.190 0.000 0.866 352 R HN 0.223 nan 8.270 nan 0.000 0.468 353 F N -2.290 117.731 119.950 0.117 0.000 2.815 353 F HA 0.259 4.786 4.527 0.000 0.000 0.328 353 F C 1.618 177.485 175.800 0.113 0.000 0.982 353 F CA -0.030 58.067 58.000 0.161 0.000 1.154 353 F CB -0.346 38.849 39.000 0.326 0.000 0.980 353 F HN -0.081 nan 8.300 nan 0.000 0.603 354 G N 1.238 110.188 108.800 0.250 0.000 2.390 354 G HA2 -0.025 3.935 3.960 0.000 0.000 0.265 354 G HA3 -0.025 3.935 3.960 0.000 0.000 0.265 354 G C 0.927 175.902 174.900 0.125 0.000 0.614 354 G CA 1.363 46.557 45.100 0.157 0.000 1.967 354 G HN 0.445 nan 8.290 nan 0.000 0.559 355 S N 0.082 115.876 115.700 0.156 0.000 3.552 355 S HA 0.096 4.566 4.470 0.000 0.000 0.251 355 S C 1.494 176.169 174.600 0.124 0.000 1.119 355 S CA 0.444 58.715 58.200 0.118 0.000 0.830 355 S CB 0.101 63.365 63.200 0.107 0.000 0.946 355 S HN 0.742 nan 8.310 nan 0.000 0.470 356 I N 0.553 121.225 120.570 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 61.075 61.300 0.151 0.000 1.129 356 I CB -0.070 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 1.324 121.979 120.570 0.143 0.000 2.533 357 I HA 0.232 4.402 4.170 0.000 0.000 0.290 357 I C 0.715 176.887 176.117 0.092 0.000 1.056 357 I CA -0.197 61.167 61.300 0.107 0.000 1.057 357 I CB 2.894 40.954 38.000 0.099 0.000 1.240 357 I HN 0.131 nan 8.210 nan 0.000 0.423 358 Q N 4.849 124.693 119.800 0.073 0.000 2.324 358 Q HA 0.355 4.695 4.340 0.000 0.000 0.207 358 Q C 0.119 176.168 176.000 0.083 0.000 0.928 358 Q CA 0.456 56.296 55.803 0.061 0.000 0.890 358 Q CB 0.856 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 -0.233 122.662 122.820 0.125 0.000 2.587 359 A HA 0.646 4.966 4.320 0.000 0.000 0.293 359 A C -1.531 176.304 177.584 0.419 0.000 1.087 359 A CA -0.621 51.572 52.037 0.260 0.000 0.692 359 A CB 2.068 21.175 19.000 0.178 0.000 1.291 359 A HN 0.041 nan 8.150 nan 0.000 0.407 360 V N 0.627 120.754 119.914 0.354 0.000 2.686 360 V HA 0.588 4.708 4.120 0.000 0.000 0.306 360 V C -0.992 174.874 176.094 -0.380 0.000 1.065 360 V CA -0.690 61.632 62.300 0.038 0.000 0.894 360 V CB 1.735 33.565 31.823 0.012 0.000 1.004 360 V HN 0.804 nan 8.190 nan 0.000 0.424 361 Q N 2.022 121.343 119.800 -0.798 0.000 2.401 361 Q HA 0.416 4.756 4.340 0.000 0.000 0.260 361 Q C -0.550 175.323 176.000 -0.211 0.000 1.034 361 Q CA -0.137 55.248 55.803 -0.698 0.000 0.737 361 Q CB 1.957 29.982 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 -0.144 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 0.486 120.375 119.950 -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 -1.229 56.738 58.000 -0.055 0.000 0.964 363 F CB 1.314 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 0.337 114.987 114.554 0.161 0.000 2.841 364 T HA 0.335 4.685 4.350 0.000 0.000 0.283 364 T C -1.542 173.346 174.700 0.313 0.000 1.000 364 T CA -0.520 61.656 62.100 0.126 0.000 0.977 364 T CB 1.075 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 2.332 122.993 120.400 0.435 0.000 2.249 365 D HA 0.324 4.964 4.640 0.000 0.000 0.246 365 D C 1.435 177.861 176.300 0.210 0.000 1.114 365 D CA -0.227 53.985 54.000 0.353 0.000 0.854 365 D CB 1.330 42.375 40.800 0.408 0.000 1.132 365 D HN 0.530 nan 8.370 nan 0.000 0.461 366 S N 1.445 117.223 115.700 0.129 0.000 2.507 366 S HA -0.114 4.356 4.470 0.000 0.000 0.235 366 S C 1.614 176.256 174.600 0.070 0.000 0.988 366 S CA 0.565 58.812 58.200 0.078 0.000 0.944 366 S CB -0.012 63.216 63.200 0.046 0.000 0.762 366 S HN 0.492 nan 8.310 nan 0.000 0.526 367 T N 1.553 116.160 114.554 0.088 0.000 3.054 367 T HA 0.168 4.518 4.350 0.000 0.000 0.259 367 T C 0.402 175.170 174.700 0.112 0.000 1.092 367 T CA 0.518 62.661 62.100 0.072 0.000 1.121 367 T CB -0.022 68.875 68.868 0.047 0.000 0.912 367 T HN 0.430 nan 8.240 nan 0.000 0.489 368 K N 2.247 122.759 120.400 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 -1.677 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 0.543 63.641 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 0.240 45.173 45.100 -0.278 0.000 0.658 370 G HN 0.516 nan 8.290 nan 0.000 0.539 371 Y N 0.527 120.677 120.300 -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 -0.448 57.355 58.100 -0.495 0.000 1.137 371 Y CB 1.943 40.012 38.460 -0.651 0.000 1.172 371 Y HN 0.358 nan 8.280 nan 0.000 0.478 372 A N 5.567 128.142 122.820 -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 -0.183 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 3.041 122.719 119.950 -0.453 0.000 2.394 373 F HA 0.472 4.999 4.527 0.000 0.000 0.340 373 F C 0.439 175.812 175.800 -0.713 0.000 1.105 373 F CA -0.566 57.036 58.000 -0.663 0.000 1.124 373 F CB 1.477 39.837 39.000 -1.066 0.000 1.145 373 F HN 0.334 nan 8.300 nan 0.000 0.505 374 I N 3.136 123.584 120.570 -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 0.478 38.396 38.000 -0.137 0.000 1.274 374 I HN 0.560 nan 8.210 nan 0.000 0.469 375 A N 4.905 127.717 122.820 -0.014 0.000 2.425 375 A HA 0.768 5.088 4.320 0.000 0.000 0.249 375 A C 0.305 177.914 177.584 0.043 0.000 1.084 375 A CA -0.174 51.901 52.037 0.062 0.000 0.781 375 A CB 0.508 19.558 19.000 0.084 0.000 1.019 375 A HN 0.983 nan 8.150 nan 0.000 0.490 376 A N 2.514 125.400 122.820 0.109 0.000 2.476 376 A HA 0.568 4.888 4.320 0.000 0.000 0.280 376 A C -0.364 177.288 177.584 0.113 0.000 1.081 376 A CA -0.594 51.485 52.037 0.070 0.000 0.753 376 A CB 0.676 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 2.234 377 K HA 0.451 4.771 4.320 0.000 0.000 0.282 377 K C -1.975 174.660 176.600 0.060 0.000 1.039 377 K CA -1.858 54.472 56.287 0.072 0.000 0.928 377 K CB 1.026 33.504 32.500 -0.036 0.000 1.039 377 K HN 0.270 nan 8.250 nan 0.000 0.470 378 P HA -0.160 nan 4.420 nan 0.000 0.231 378 P C -0.445 176.887 177.300 0.054 0.000 1.158 378 P CA 0.795 63.934 63.100 0.065 0.000 0.763 378 P CB 0.084 31.821 31.700 0.063 0.000 0.805 379 K N -2.628 117.793 120.400 0.035 0.000 3.606 379 K HA -0.251 4.069 4.320 0.000 0.000 0.289 379 K C 0.630 177.242 176.600 0.019 0.000 1.221 379 K CA 1.591 57.896 56.287 0.029 0.000 1.028 379 K CB -1.629 30.900 32.500 0.048 0.000 1.299 379 K HN 0.183 nan 8.250 nan 0.000 0.454 380 S N -1.863 113.846 115.700 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 -0.025 58.178 58.200 0.005 0.000 0.935 380 S CB 0.441 63.652 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 -0.215 44.856 45.100 -0.049 0.000 1.072 381 G HN 0.253 nan 8.290 nan 0.000 0.577 382 L N -1.901 119.223 121.223 -0.164 0.000 2.590 382 L HA 0.327 4.667 4.340 0.000 0.000 0.181 382 L C 0.018 176.726 176.870 -0.271 0.000 1.134 382 L CA 0.026 54.625 54.840 -0.402 0.000 0.850 382 L CB 0.057 41.658 42.059 -0.764 0.000 1.172 382 L HN 0.252 nan 8.230 nan 0.000 0.498 383 Y N 0.906 121.267 120.300 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 0.792 39.320 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 0.839 177.824 176.870 0.191 0.000 1.121 384 L CA -0.080 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 1.440 116.090 114.554 0.160 0.000 3.044 385 T HA -0.223 4.127 4.350 0.000 0.000 0.450 385 T C 1.225 175.992 174.700 0.111 0.000 0.774 385 T CA 0.932 63.105 62.100 0.121 0.000 2.290 385 T CB -0.526 68.405 68.868 0.105 0.000 1.648 385 T HN 0.970 nan 8.240 nan 0.000 0.569 386 T N 1.500 116.127 114.554 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 -0.308 119.633 119.914 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 0.207 62.526 62.300 0.033 0.000 1.166 387 V CB -1.649 30.199 31.823 0.041 0.000 0.825 387 V HN 0.619 nan 8.190 nan 0.000 0.484 388 Q N 0.271 120.091 119.800 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 -2.155 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 -1.581 118.958 120.500 0.066 0.000 1.301 389 R HA -0.196 4.144 4.340 0.000 0.000 0.078 389 R C 0.866 177.201 176.300 0.059 0.000 0.928 389 R CA 0.507 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 0.371 120.597 120.200 0.043 0.000 2.641 390 E HA -0.363 3.987 4.350 0.000 0.000 0.262 390 E C 0.411 177.022 176.600 0.019 0.000 1.187 390 E CA 2.382 58.801 56.400 0.032 0.000 1.187 390 E CB -0.324 29.401 29.700 0.040 0.000 1.002 390 E HN 0.487 nan 8.360 nan 0.000 0.424 391 D N -0.725 119.705 120.400 0.050 0.000 2.995 391 D HA 0.046 4.686 4.640 0.000 0.000 0.289 391 D C 1.892 178.235 176.300 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 -0.943 119.759 120.570 0.221 0.000 3.294 392 I HA 0.000 4.170 4.170 0.000 0.000 0.287 392 I C 1.588 177.803 176.117 0.163 0.000 1.328 392 I CA 1.142 62.603 61.300 0.269 0.000 1.375 392 I CB -0.034 38.061 38.000 0.159 0.000 1.045 392 I HN -0.093 nan 8.210 nan 0.000 0.522 393 K N 0.832 121.276 120.400 0.073 0.000 2.350 393 K HA 0.043 4.363 4.320 0.000 0.000 0.196 393 K C 1.586 178.185 176.600 -0.002 0.000 1.084 393 K CA 0.217 56.531 56.287 0.046 0.000 0.967 393 K CB 0.125 32.648 32.500 0.038 0.000 0.950 393 K HN 0.156 nan 8.250 nan 0.000 0.512 394 N N 0.475 119.108 118.700 -0.111 0.000 2.166 394 N HA -0.140 4.600 4.740 0.000 0.000 0.186 394 N C 1.272 176.738 175.510 -0.074 0.000 1.019 394 N CA 1.475 54.439 53.050 -0.144 0.000 0.856 394 N CB -0.176 38.172 38.487 -0.231 0.000 0.993 394 N HN 0.290 nan 8.380 nan 0.000 0.426 395 Y N -0.090 120.246 120.300 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 -0.088 0.000 1.130 395 Y CA 0.048 58.127 58.100 -0.035 0.000 1.179 395 Y CB -0.248 37.984 38.460 -0.380 0.000 0.998 395 Y HN -0.000 nan 8.280 nan 0.000 0.532 396 L N 1.056 122.318 121.223 0.065 0.000 2.021 396 L HA -0.271 4.069 4.340 0.000 0.000 0.215 396 L C 1.045 177.777 176.870 -0.229 0.000 1.074 396 L CA 1.952 56.778 54.840 -0.023 0.000 0.760 396 L CB -1.071 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 0.888 121.252 120.400 -0.059 0.000 3.245 397 K HA -0.004 4.316 4.320 0.000 0.000 0.285 397 K C -0.761 175.767 176.600 -0.120 0.000 1.156 397 K CA 0.097 56.364 56.287 -0.034 0.000 1.162 397 K CB -0.364 32.162 32.500 0.044 0.000 1.365 397 K HN 0.264 nan 8.250 nan 0.000 0.316 398 D N 0.336 120.476 120.400 -0.434 0.000 2.479 398 D HA 0.230 4.870 4.640 0.000 0.000 0.246 398 D C -1.312 174.629 176.300 -0.600 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 1.738 122.030 120.300 -0.013 0.000 2.406 399 Y HA 0.398 4.948 4.550 0.000 0.000 0.340 399 Y C 0.443 176.292 175.900 -0.085 0.000 0.975 399 Y CA -0.723 57.335 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 1.569 120.286 118.700 0.027 0.000 3.189 400 N HA 0.373 5.113 4.740 0.000 0.000 0.204 400 N C -1.275 174.219 175.510 -0.027 0.000 1.231 400 N CA -0.251 52.777 53.050 -0.037 0.000 1.130 400 N CB 0.686 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 -1.188 119.994 121.223 -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 1.879 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 1.740 124.535 122.820 -0.042 0.000 2.435 402 A HA 0.111 4.431 4.320 0.000 0.000 0.686 402 A C -2.561 174.990 177.584 -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 0.761 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 -0.108 0.000 1.268 403 P CA 0.920 63.969 63.100 -0.085 0.000 0.833 403 P CB -0.364 31.290 31.700 -0.077 0.000 1.231 404 I N -1.853 118.662 120.570 -0.091 0.000 2.566 404 I HA 0.586 4.756 4.170 0.000 0.000 0.303 404 I C -0.489 175.578 176.117 -0.084 0.000 0.983 404 I CA -0.715 60.512 61.300 -0.121 0.000 1.235 404 I CB 1.947 39.890 38.000 -0.095 0.000 1.386 404 I HN -0.272 nan 8.210 nan 0.000 0.494 405 T N 4.069 118.557 114.554 -0.109 0.000 2.829 405 T HA 0.634 4.984 4.350 0.000 0.000 0.280 405 T C -2.677 172.075 174.700 0.086 0.000 0.999 405 T CA -1.943 60.169 62.100 0.019 0.000 0.983 405 T CB 1.713 70.596 68.868 0.024 0.000 0.968 405 T HN 0.522 nan 8.240 nan 0.000 0.446 406 P HA 0.314 nan 4.420 nan 0.000 0.272 406 P C -0.821 176.504 177.300 0.042 0.000 1.223 406 P CA -0.353 62.774 63.100 0.046 0.000 0.784 406 P CB 0.780 32.501 31.700 0.035 0.000 0.923 407 S N 1.935 117.610 115.700 -0.042 0.000 2.317 407 S HA 0.335 4.805 4.470 0.000 0.000 0.144 407 S C -0.510 174.127 174.600 0.062 0.000 1.660 407 S CA -0.531 57.672 58.200 0.006 0.000 1.273 407 S CB -0.999 62.168 63.200 -0.055 0.000 1.330 407 S HN 0.129 nan 8.310 nan 0.000 0.395 408 I N 5.126 125.716 120.570 0.033 0.000 2.691 408 I HA 0.125 4.295 4.170 0.000 0.000 0.288 408 I C 0.255 176.392 176.117 0.033 0.000 1.143 408 I CA 0.434 61.735 61.300 0.001 0.000 1.364 408 I CB -0.562 37.437 38.000 -0.002 0.000 1.435 408 I HN 0.494 nan 8.210 nan 0.000 0.551 409 I N 2.315 122.908 120.570 0.038 0.000 2.982 409 I HA 0.665 4.835 4.170 0.000 0.000 0.312 409 I C 0.301 176.456 176.117 0.064 0.000 1.041 409 I CA -0.607 60.730 61.300 0.060 0.000 1.053 409 I CB 1.324 39.361 38.000 0.061 0.000 1.248 409 I HN 0.203 nan 8.210 nan 0.000 0.471 410 S N 2.449 118.214 115.700 0.110 0.000 2.586 410 S HA 0.532 5.002 4.470 0.000 0.000 0.274 410 S C -2.380 172.241 174.600 0.034 0.000 1.281 410 S CA -0.806 57.481 58.200 0.145 0.000 1.035 410 S CB 0.491 63.910 63.200 0.365 0.000 0.962 410 S HN 0.535 nan 8.310 nan 0.000 0.512 411 P HA 0.089 nan 4.420 nan 0.000 0.266 411 P C -0.524 176.436 177.300 -0.567 0.000 1.195 411 P CA -0.304 62.587 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 2.533 121.036 118.700 -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 0.082 52.992 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 2.528 122.782 120.300 -0.077 0.000 2.319 413 Y HA 0.229 4.779 4.550 0.000 0.000 0.328 413 Y C 0.795 176.531 175.900 -0.273 0.000 1.133 413 Y CA -0.464 57.479 58.100 -0.263 0.000 1.265 413 Y CB 1.106 39.306 38.460 -0.433 0.000 1.218 413 Y HN 0.202 nan 8.280 nan 0.000 0.508 414 L N 4.894 126.015 121.223 -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 54.337 54.840 -0.115 0.000 0.805 414 L CB 0.532 42.566 42.059 -0.042 0.000 1.193 414 L HN 0.583 nan 8.230 nan 0.000 0.426 415 F N 4.114 124.055 119.950 -0.016 0.000 2.483 415 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 -0.114 0.000 0.986 415 F CB 1.685 40.505 39.000 -0.299 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 -0.137 176.007 176.117 0.045 0.000 1.040 416 I CA -0.765 60.514 61.300 -0.034 0.000 1.171 416 I CB 0.881 38.755 38.000 -0.210 0.000 1.312 416 I HN 0.414 nan 8.210 nan 0.000 0.470 417 K N 5.185 125.592 120.400 0.011 0.000 2.245 417 K HA 0.154 4.474 4.320 0.000 0.000 0.281 417 K C -0.297 176.356 176.600 0.088 0.000 1.079 417 K CA 0.133 56.462 56.287 0.070 0.000 1.000 417 K CB 0.192 32.728 32.500 0.060 0.000 1.038 417 K HN 0.479 nan 8.250 nan 0.000 0.430 418 T N 3.568 118.208 114.554 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 0.138 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 3.207 121.953 118.700 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 0.170 38.675 38.487 0.031 0.000 1.305 419 N HN 0.422 nan 8.380 nan 0.000 0.509 420 L N 1.344 122.613 121.223 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 4.542 124.973 120.400 0.051 0.000 3.098 421 K HA 0.263 4.583 4.320 0.000 0.000 0.170 421 K C -1.068 175.563 176.600 0.052 0.000 1.106 421 K CA -0.466 55.849 56.287 0.048 0.000 0.864 421 K CB 0.670 33.191 32.500 0.034 0.000 1.047 421 K HN 0.319 nan 8.250 nan 0.000 0.609 422 V N 1.771 121.726 119.914 0.068 0.000 2.843 422 V HA 0.124 4.244 4.120 0.000 0.000 0.305 422 V C 0.921 177.086 176.094 0.117 0.000 1.065 422 V CA 0.269 62.620 62.300 0.084 0.000 1.116 422 V CB 1.122 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 3.411 118.032 114.554 0.112 0.000 2.886 423 T HA 0.742 5.093 4.350 0.000 0.000 0.292 423 T C -0.985 173.804 174.700 0.147 0.000 1.012 423 T CA -0.610 61.547 62.100 0.095 0.000 0.982 423 T CB 1.582 70.453 68.868 0.005 0.000 1.018 423 T HN 0.709 nan 8.240 nan 0.000 0.451 424 Y N 1.170 121.485 120.300 0.025 0.000 2.665 424 Y HA 0.884 5.434 4.550 0.000 0.000 0.336 424 Y C -0.567 175.351 175.900 0.030 0.000 1.085 424 Y CA -1.898 56.222 58.100 0.032 0.000 1.096 424 Y CB 0.861 39.352 38.460 0.051 0.000 1.301 424 Y HN 0.874 nan 8.280 nan 0.000 0.493 425 A N 2.119 125.031 122.820 0.153 0.000 2.276 425 A HA 0.419 4.739 4.320 0.000 0.000 0.300 425 A C 0.717 178.377 177.584 0.127 0.000 1.235 425 A CA -0.691 51.375 52.037 0.048 0.000 0.867 425 A CB -0.050 18.997 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 -0.015 0.000 2.034 426 L HA -0.357 3.983 4.340 0.000 0.000 0.217 426 L C 2.437 179.382 176.870 0.124 0.000 1.077 426 L CA 2.608 57.489 54.840 0.068 0.000 0.769 426 L CB -0.369 41.687 42.059 -0.006 0.000 0.890 426 L HN 1.016 nan 8.230 nan 0.000 0.435 427 N N -1.217 117.520 118.700 0.062 0.000 2.207 427 N HA -0.153 4.587 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 0.524 53.594 53.050 0.034 0.000 0.858 427 N CB -0.225 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 0.348 120.800 120.400 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 0.226 56.575 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 1.990 123.290 121.223 0.130 0.000 2.276 429 L HA 0.031 4.371 4.340 0.000 0.000 0.286 429 L C 0.978 177.860 176.870 0.020 0.000 1.061 429 L CA -0.162 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 0.160 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 0.609 nan 8.270 nan 0.000 0.538 431 E N 0.461 120.461 120.200 -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 -0.051 0.000 1.033 431 E CA -0.336 55.847 56.400 -0.361 0.000 0.893 431 E CB 1.329 30.482 29.700 -0.912 0.000 1.204 431 E HN -0.056 nan 8.360 nan 0.000 0.425 432 S N -0.328 115.400 115.700 0.046 0.000 2.596 432 S HA -0.019 4.451 4.470 0.000 0.000 0.260 432 S C 0.903 175.588 174.600 0.141 0.000 1.336 432 S CA 0.046 58.308 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 1.510 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 0.283 120.136 119.800 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 1.911 57.762 55.803 0.081 0.000 0.844 434 Q CB -0.442 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 0.194 121.478 121.300 -0.026 0.000 2.436 435 W HA -0.054 4.606 4.660 0.000 0.000 0.284 435 W C 1.591 178.090 176.519 -0.033 0.000 1.225 435 W CA 1.049 58.381 57.345 -0.023 0.000 1.271 435 W CB -0.129 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 0.899 122.108 121.223 -0.024 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 -0.114 0.000 0.898 436 L HN -0.006 nan 8.230 nan 0.000 0.433 437 E N 0.077 120.182 120.200 -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 1.184 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 -0.248 3.712 3.960 0.000 0.000 0.212 438 G HA3 -0.248 3.712 3.960 0.000 0.000 0.212 438 G C 1.360 176.074 174.900 -0.310 0.000 1.138 438 G CA 0.489 45.470 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 2.392 178.259 176.000 -0.220 0.000 0.886 439 Q CA 0.349 55.882 55.803 -0.449 0.000 0.953 439 Q CB 0.023 28.260 28.738 -0.835 0.000 1.108 439 Q HN 0.571 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 2.061 178.171 176.117 -0.012 0.000 1.106 440 I CA 1.171 62.433 61.300 -0.064 0.000 1.411 440 I CB -0.412 37.565 38.000 -0.038 0.000 1.082 440 I HN 0.205 nan 8.210 nan 0.000 0.420 441 I N 1.350 121.924 120.570 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 62.872 61.300 0.096 0.000 1.472 441 I CB -0.474 37.623 38.000 0.162 0.000 1.094 441 I HN 0.192 nan 8.210 nan 0.000 0.454 442 D N 1.441 121.856 120.400 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 0.876 54.895 54.000 0.032 0.000 0.851 442 D CB 0.052 40.839 40.800 -0.022 0.000 0.943 442 D HN 0.398 nan 8.370 nan 0.000 0.488 443 K N 0.404 120.837 120.400 0.055 0.000 2.078 443 K HA 0.111 4.431 4.320 0.000 0.000 0.203 443 K C 2.361 179.006 176.600 0.075 0.000 1.043 443 K CA 0.024 56.382 56.287 0.118 0.000 0.960 443 K CB -0.460 32.119 32.500 0.132 0.000 0.761 443 K HN 0.182 nan 8.250 nan 0.000 0.448 444 I N 1.784 122.353 120.570 -0.001 0.000 2.290 444 I HA -0.339 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 1.606 62.817 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 0.235 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 -0.512 120.024 120.500 0.060 0.000 2.091 446 R HA -0.206 4.134 4.340 0.000 0.000 0.238 446 R C 2.097 178.363 176.300 -0.057 0.000 1.136 446 R CA 1.240 57.381 56.100 0.068 0.000 0.959 446 R CB -0.756 29.649 30.300 0.175 0.000 0.856 446 R HN 0.372 nan 8.270 nan 0.000 0.437 447 Y N 0.327 120.340 120.300 -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 1.626 59.178 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 0.017 nan 8.280 nan 0.000 0.483 448 Y N 0.966 120.871 120.300 -0.657 0.000 1.997 448 Y HA -0.411 4.139 4.550 0.000 0.000 0.265 448 Y C 2.993 178.697 175.900 -0.327 0.000 1.193 448 Y CA 3.372 61.170 58.100 -0.505 0.000 1.106 448 Y CB -1.225 37.131 38.460 -0.172 0.000 0.940 448 Y HN 0.403 nan 8.280 nan 0.000 0.494 449 T N -2.459 112.105 114.554 0.016 0.000 3.098 449 T HA -0.086 4.264 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 1.515 63.618 62.100 0.005 0.000 1.092 449 T CB -0.143 68.749 68.868 0.039 0.000 0.908 449 T HN 0.488 nan 8.240 nan 0.000 0.526 450 E N 0.323 120.469 120.200 -0.090 0.000 2.256 450 E HA 0.035 4.385 4.350 0.000 0.000 0.198 450 E C 1.217 177.765 176.600 -0.086 0.000 0.908 450 E CA 0.609 56.978 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 0.483 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 0.679 176.691 176.094 -0.137 0.000 1.069 452 V CA 0.575 62.687 62.300 -0.312 0.000 1.089 452 V CB -0.011 31.506 31.823 -0.512 0.000 0.756 452 V HN 0.067 nan 8.190 nan 0.000 0.471 453 E N 0.980 121.127 120.200 -0.088 0.000 1.972 453 E HA 0.379 4.729 4.350 0.000 0.000 0.292 453 E C -0.794 175.733 176.600 -0.121 0.000 1.193 453 E CA 0.109 56.480 56.400 -0.049 0.000 1.228 453 E CB 0.035 29.743 29.700 0.012 0.000 1.167 453 E HN 0.468 nan 8.360 nan 0.000 0.479 454 I N 0.301 120.783 120.570 -0.148 0.000 3.102 454 I HA 0.249 4.419 4.170 0.000 0.000 0.310 454 I C -0.655 175.368 176.117 -0.157 0.000 1.246 454 I CA -1.034 60.171 61.300 -0.159 0.000 0.979 454 I CB 1.748 39.717 38.000 -0.052 0.000 1.267 454 I HN 0.064 nan 8.210 nan 0.000 0.451 455 F N 3.328 123.277 119.950 -0.002 0.000 2.443 455 F HA 0.236 4.763 4.527 0.000 0.000 0.353 455 F C 0.855 176.654 175.800 -0.002 0.000 1.101 455 F CA -0.252 57.742 58.000 -0.010 0.000 1.226 455 F CB 0.044 39.041 39.000 -0.004 0.000 1.140 455 F HN 0.390 nan 8.300 nan 0.000 0.557 456 N N 1.630 120.464 118.700 0.222 0.000 2.650 456 N HA -0.246 4.494 4.740 0.000 0.000 0.272 456 N C -0.535 175.039 175.510 0.107 0.000 1.058 456 N CA 0.836 53.961 53.050 0.125 0.000 0.765 456 N CB -0.674 37.871 38.487 0.097 0.000 0.902 456 N HN 0.539 nan 8.380 nan 0.000 0.551 457 S N -1.250 114.506 115.700 0.093 0.000 2.671 457 S HA 0.837 5.307 4.470 0.000 0.000 0.277 457 S C -0.748 173.896 174.600 0.075 0.000 1.165 457 S CA 0.165 58.403 58.200 0.063 0.000 0.822 457 S CB 1.752 64.958 63.200 0.011 0.000 1.150 457 S HN 0.568 nan 8.310 nan 0.000 0.479 458 S N 0.896 116.626 115.700 0.049 0.000 2.651 458 S HA 0.827 5.297 4.470 0.000 0.000 0.279 458 S C -1.424 173.183 174.600 0.011 0.000 1.148 458 S CA -0.761 57.465 58.200 0.043 0.000 0.837 458 S CB 1.363 64.595 63.200 0.054 0.000 1.138 458 S HN 0.895 nan 8.310 nan 0.000 0.478 459 F N 0.589 120.438 119.950 -0.167 0.000 2.551 459 F HA 0.812 5.339 4.527 0.000 0.000 0.316 459 F C -0.781 174.952 175.800 -0.111 0.000 1.089 459 F CA -0.539 57.366 58.000 -0.159 0.000 0.915 459 F CB 1.735 40.599 39.000 -0.227 0.000 1.186 459 F HN 1.024 nan 8.300 nan 0.000 0.456 460 A N 6.464 128.874 122.820 -0.683 0.000 2.375 460 A HA 0.325 4.645 4.320 0.000 0.000 0.295 460 A C 0.464 177.575 177.584 -0.787 0.000 1.066 460 A CA -0.739 50.997 52.037 -0.503 0.000 0.722 460 A CB 1.555 20.382 19.000 -0.288 0.000 1.206 460 A HN 0.985 nan 8.150 nan 0.000 0.435 461 K N 1.731 121.912 120.400 -0.367 0.000 2.044 461 K HA -0.185 4.135 4.320 0.000 0.000 0.210 461 K C 2.026 178.470 176.600 -0.259 0.000 1.049 461 K CA 2.361 58.525 56.287 -0.205 0.000 0.927 461 K CB -0.093 32.438 32.500 0.052 0.000 0.713 461 K HN 0.865 nan 8.250 nan 0.000 0.443 462 S N 0.380 115.953 115.700 -0.211 0.000 2.400 462 S HA -0.177 4.293 4.470 0.000 0.000 0.232 462 S C 1.986 176.434 174.600 -0.254 0.000 1.025 462 S CA 1.509 59.601 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 2.384 178.576 176.600 -0.680 0.000 1.052 463 K CA 1.205 57.209 56.287 -0.471 0.000 0.956 463 K CB -0.203 31.996 32.500 -0.503 0.000 0.735 463 K HN 0.738 nan 8.250 nan 0.000 0.451 464 M N -0.564 118.510 119.600 -0.878 0.000 2.287 464 M HA -0.022 4.458 4.480 0.000 0.000 0.266 464 M C 1.376 177.526 176.300 -0.251 0.000 1.079 464 M CA 1.356 56.193 55.300 -0.772 0.000 1.146 464 M CB -0.082 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 1.288 122.394 121.223 -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 1.685 56.472 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 0.648 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 1.794 176.440 174.700 -0.091 0.000 1.038 466 T CA 1.119 63.153 62.100 -0.111 0.000 1.144 466 T CB -0.568 68.209 68.868 -0.152 0.000 0.866 466 T HN 0.284 nan 8.240 nan 0.000 0.434 467 Y N 1.043 121.225 120.300 -0.196 0.000 2.165 467 Y HA -0.061 4.489 4.550 0.000 0.000 0.286 467 Y C 2.914 178.764 175.900 -0.084 0.000 1.155 467 Y CA 1.172 59.196 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 0.208 120.164 119.914 0.071 0.000 2.261 468 V HA -0.316 3.804 4.120 0.000 0.000 0.246 468 V C 1.709 177.806 176.094 0.005 0.000 1.047 468 V CA 2.233 64.551 62.300 0.030 0.000 1.015 468 V CB -0.567 31.267 31.823 0.018 0.000 0.642 468 V HN 0.376 nan 8.190 nan 0.000 0.446 469 D N -0.144 120.248 120.400 -0.013 0.000 2.228 469 D HA -0.154 4.486 4.640 0.000 0.000 0.203 469 D C 1.326 177.608 176.300 -0.030 0.000 0.988 469 D CA 1.295 55.282 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 -0.775 119.598 120.400 -0.045 0.000 3.168 470 D HA 0.308 4.948 4.640 0.000 0.000 0.255 470 D C 0.209 176.492 176.300 -0.029 0.000 1.314 470 D CA -0.233 53.731 54.000 -0.060 0.000 0.900 470 D CB -0.249 40.474 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 0.146 177.746 177.584 0.025 0.000 1.199 471 A CA -0.343 51.687 52.037 -0.012 0.000 0.972 471 A CB 0.660 19.631 19.000 -0.047 0.000 1.153 471 A HN 0.279 nan 8.150 nan 0.000 0.559 472 D N -3.621 116.811 120.400 0.053 0.000 2.725 472 D HA 0.234 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 0.477 41.354 40.800 0.129 0.000 1.308 472 D HN 0.063 nan 8.370 nan 0.000 0.429 473 H N -0.045 119.065 119.070 0.066 0.000 2.555 473 H HA 0.388 4.944 4.556 0.000 0.000 0.269 473 H C -0.537 174.825 175.328 0.057 0.000 0.988 473 H CA 1.395 57.473 56.048 0.050 0.000 1.178 473 H CB 0.293 30.082 29.762 0.044 0.000 1.373 473 H HN 0.159 nan 8.280 nan 0.000 0.588 474 S N -0.959 114.830 115.700 0.148 0.000 2.720 474 S HA 0.102 4.572 4.470 0.000 0.000 0.318 474 S C -1.197 173.524 174.600 0.203 0.000 0.872 474 S CA -0.333 57.945 58.200 0.131 0.000 0.794 474 S CB -0.663 62.622 63.200 0.142 0.000 1.009 474 S HN 0.387 nan 8.310 nan 0.000 0.491 475 V N 5.568 125.614 119.914 0.220 0.000 5.702 475 V HA -0.213 3.907 4.120 0.000 0.000 0.268 475 V C 1.488 177.624 176.094 0.069 0.000 0.689 475 V CA 1.523 63.901 62.300 0.129 0.000 0.965 475 V CB -2.518 29.345 31.823 0.067 0.000 1.107 475 V HN 0.842 nan 8.190 nan 0.000 0.434 476 I N 0.807 121.418 120.570 0.069 0.000 2.235 476 I HA 0.302 4.472 4.170 0.000 0.000 0.241 476 I C 1.569 177.691 176.117 0.008 0.000 1.085 476 I CA 1.797 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 0.594 4.554 3.960 0.000 0.000 0.305 477 G HA3 0.594 4.554 3.960 0.000 0.000 0.305 477 G C -1.426 173.485 174.900 0.018 0.000 1.277 477 G CA 0.187 45.291 45.100 0.007 0.000 0.795 477 G HN 0.259 nan 8.290 nan 0.000 0.528 478 S N -1.522 114.184 115.700 0.009 0.000 2.558 478 S HA 0.759 5.229 4.470 0.000 0.000 0.277 478 S C -0.941 173.665 174.600 0.010 0.000 1.143 478 S CA -0.348 57.862 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 0.579 116.290 115.700 0.019 0.000 2.715 479 S HA 1.067 5.537 4.470 0.000 0.000 0.307 479 S C -0.443 174.174 174.600 0.028 0.000 1.119 479 S CA -0.387 57.823 58.200 0.017 0.000 0.937 479 S CB 1.534 64.743 63.200 0.015 0.000 1.150 479 S HN 1.790 nan 8.310 nan 0.000 0.521 480 A N 0.448 123.286 122.820 0.030 0.000 2.608 480 A HA 0.777 5.097 4.320 0.000 0.000 0.292 480 A C -1.356 176.253 177.584 0.042 0.000 1.066 480 A CA -0.702 51.363 52.037 0.047 0.000 0.676 480 A CB 1.410 20.448 19.000 0.064 0.000 1.277 480 A HN 0.583 nan 8.150 nan 0.000 0.413 481 T N 1.868 116.451 114.554 0.048 0.000 3.355 481 T HA 0.525 4.875 4.350 0.000 0.000 0.324 481 T C -0.471 174.254 174.700 0.042 0.000 0.932 481 T CA -0.039 62.082 62.100 0.034 0.000 1.032 481 T CB 0.152 69.031 68.868 0.018 0.000 1.027 481 T HN 1.129 nan 8.240 nan 0.000 0.456 482 I N 0.435 121.034 120.570 0.048 0.000 2.750 482 I HA 0.811 4.981 4.170 0.000 0.000 0.308 482 I C -0.882 175.250 176.117 0.025 0.000 1.016 482 I CA -0.972 60.357 61.300 0.049 0.000 1.098 482 I CB 2.121 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 3.839 123.655 119.800 0.026 0.000 2.421 483 Q HA 0.557 4.897 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 31.956 28.738 0.084 0.000 1.405 483 Q HN 0.655 nan 8.270 nan 0.000 0.419 484 M N 1.647 121.267 119.600 0.034 0.000 2.235 484 M HA 0.401 4.881 4.480 0.000 0.000 0.351 484 M C -0.747 175.668 176.300 0.190 0.000 1.178 484 M CA -0.515 54.829 55.300 0.073 0.000 1.143 484 M CB 0.996 33.614 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 4.683 4.120 0.000 0.000 0.302 485 V C -0.586 175.581 176.094 0.122 0.000 1.035 485 V CA -0.827 61.489 62.300 0.026 0.000 0.873 485 V CB 1.840 33.499 31.823 -0.274 0.000 0.992 485 V HN 0.743 nan 8.190 nan 0.000 0.428 486 R N 2.148 122.676 120.500 0.046 0.000 2.393 486 R HA 0.500 4.840 4.340 0.000 0.000 0.315 486 R C -0.421 175.904 176.300 0.042 0.000 0.952 486 R CA -0.358 55.748 56.100 0.010 0.000 0.842 486 R CB 1.397 31.560 30.300 -0.228 0.000 1.163 486 R HN 0.803 nan 8.270 nan 0.000 0.450 487 E N 1.985 122.279 120.200 0.157 0.000 2.259 487 E HA 0.210 4.561 4.350 0.000 0.000 0.281 487 E C -0.838 175.825 176.600 0.106 0.000 1.037 487 E CA -0.337 56.152 56.400 0.147 0.000 0.854 487 E CB 1.432 31.274 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 -0.820 61.526 62.300 0.077 0.000 0.832 488 V CB 1.036 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 3.392 123.214 119.800 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 0.625 119.363 118.700 0.064 0.000 2.560 490 N HA -0.248 4.492 4.740 0.000 0.000 0.296 490 N C -0.014 175.521 175.510 0.041 0.000 1.257 490 N CA 0.559 53.641 53.050 0.054 0.000 0.717 490 N CB -0.659 37.797 38.487 -0.052 0.000 0.951 490 N HN 0.716 nan 8.380 nan 0.000 0.542 491 F N 2.530 122.482 119.950 0.003 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 0.912 58.953 58.000 0.067 0.000 1.395 491 F CB -0.808 38.057 39.000 -0.224 0.000 1.056 491 F HN 0.519 nan 8.300 nan 0.000 0.529 492 Y N 2.877 122.382 120.300 -1.325 0.000 2.165 492 Y HA -0.055 4.495 4.550 0.000 0.000 0.286 492 Y C 0.848 176.497 175.900 -0.419 0.000 1.155 492 Y CA 1.670 59.073 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 -1.183 118.931 120.400 -0.476 0.000 2.557 493 K HA 0.378 4.698 4.320 0.000 0.000 0.261 493 K C -0.472 175.564 176.600 -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 -2.028 172.371 174.700 -0.501 0.000 1.041 494 T CA -0.907 60.603 62.100 -0.984 0.000 1.033 494 T CB 0.107 68.388 68.868 -0.978 0.000 0.995 494 T HN 0.404 nan 8.240 nan 0.000 0.536 495 P HA 0.087 nan 4.420 nan 0.000 0.271 495 P C 1.345 178.655 177.300 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 1.009 121.223 120.200 0.023 0.000 2.108 496 E HA -0.275 4.075 4.350 0.000 0.000 0.203 496 E C 1.173 177.771 176.600 -0.005 0.000 1.022 496 E CA 2.339 58.761 56.400 0.037 0.000 0.823 496 E CB -1.357 28.343 29.700 -0.001 0.000 0.744 496 E HN 0.472 nan 8.360 nan 0.000 0.456 497 A N 1.302 124.112 122.820 -0.017 0.000 2.379 497 A HA 0.481 4.801 4.320 0.000 0.000 0.236 497 A C 0.949 178.518 177.584 -0.024 0.000 1.272 497 A CA 0.624 52.637 52.037 -0.040 0.000 0.886 497 A CB -0.262 18.715 19.000 -0.037 0.000 0.962 497 A HN 0.500 nan 8.150 nan 0.000 0.504 498 G N -0.180 108.642 108.800 0.036 0.000 2.814 498 G HA2 -0.079 3.881 3.960 0.000 0.000 0.677 498 G HA3 -0.079 3.881 3.960 0.000 0.000 0.677 498 G C -0.155 174.698 174.900 -0.078 0.000 1.429 498 G CA -0.181 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 -1.443 119.058 120.570 -0.116 0.000 2.460 499 I HA 0.914 5.084 4.170 0.000 0.000 0.298 499 I C 0.047 176.081 176.117 -0.139 0.000 0.989 499 I CA -1.278 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 0.852 nan 8.210 nan 0.000 0.456 500 K N 3.827 124.133 120.400 -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 33.939 32.500 -0.034 0.000 1.261 500 K HN 0.585 nan 8.250 nan 0.000 0.451 501 Y N 0.242 120.546 120.300 0.007 0.000 2.481 501 Y HA 0.064 4.614 4.550 0.000 0.000 0.258 501 Y C -0.159 175.754 175.900 0.022 0.000 1.103 501 Y CA -0.107 58.003 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 0.362 119.155 118.700 0.154 0.000 2.753 502 N HA -0.229 4.511 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 1.106 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 -0.413 118.423 118.700 0.228 0.000 2.610 503 N HA 0.260 5.000 4.740 0.000 0.000 0.264 503 N C -1.030 174.567 175.510 0.145 0.000 1.348 503 N CA -0.609 52.567 53.050 0.209 0.000 0.819 503 N CB 1.332 39.919 38.487 0.166 0.000 1.521 503 N HN -0.021 nan 8.380 nan 0.000 0.497 504 Q N 1.598 121.468 119.800 0.115 0.000 2.257 504 Q HA 0.550 4.890 4.340 0.000 0.000 0.255 504 Q C -0.386 175.634 176.000 0.032 0.000 0.920 504 Q CA -0.534 55.325 55.803 0.093 0.000 0.927 504 Q CB 1.056 29.850 28.738 0.094 0.000 1.229 504 Q HN 0.591 nan 8.270 nan 0.000 0.433 505 I N -1.180 119.418 120.570 0.046 0.000 3.217 505 I HA 0.620 4.790 4.170 0.000 0.000 0.308 505 I C -0.800 175.327 176.117 0.017 0.000 1.091 505 I CA -1.215 60.083 61.300 -0.002 0.000 1.013 505 I CB 1.839 39.810 38.000 -0.048 0.000 1.250 505 I HN 0.383 nan 8.210 nan 0.000 0.496 506 K N 0.781 121.171 120.400 -0.016 0.000 2.123 506 K HA 0.325 4.645 4.320 0.000 0.000 0.248 506 K C -1.174 175.358 176.600 -0.114 0.000 0.969 506 K CA -0.849 55.387 56.287 -0.084 0.000 0.882 506 K CB 0.741 33.209 32.500 -0.053 0.000 1.080 506 K HN 0.462 nan 8.250 nan 0.000 0.441 507 D N 1.787 122.046 120.400 -0.234 0.000 2.520 507 D HA -0.029 4.611 4.640 0.000 0.000 0.243 507 D C 0.423 176.728 176.300 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 0.653 121.233 120.500 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 1.113 57.292 56.100 0.132 0.000 1.476 508 R CB -1.895 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 -0.139 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 59.688 58.200 0.070 0.000 1.026 509 S CB -0.057 63.168 63.200 0.042 0.000 0.845 509 S HN 0.375 nan 8.310 nan 0.000 0.465 510 M N 2.481 122.157 119.600 0.127 0.000 2.194 510 M HA 0.210 4.690 4.480 0.000 0.000 0.347 510 M C -0.813 175.552 176.300 0.107 0.000 1.439 510 M CA 0.195 55.576 55.300 0.135 0.000 1.131 510 M CB 0.200 32.891 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 55.481 56.400 0.101 0.000 0.778 511 E CB 1.239 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 2.029 117.781 115.700 0.087 0.000 2.693 512 S HA 0.361 4.831 4.470 0.000 0.000 0.276 512 S C 0.415 175.114 174.600 0.166 0.000 1.192 512 S CA -0.838 57.439 58.200 0.128 0.000 0.994 512 S CB 0.631 63.875 63.200 0.073 0.000 1.012 512 S HN 0.692 nan 8.310 nan 0.000 0.550 513 N N 0.435 119.276 118.700 0.236 0.000 2.288 513 N HA 0.158 4.898 4.740 0.000 0.000 0.237 513 N C -0.040 175.479 175.510 0.015 0.000 1.311 513 N CA -0.139 53.022 53.050 0.186 0.000 0.909 513 N CB -0.769 37.869 38.487 0.252 0.000 1.167 513 N HN 0.830 nan 8.380 nan 0.000 0.476 514 T N -2.655 111.881 114.554 -0.031 0.000 2.913 514 T HA 0.648 4.998 4.350 0.000 0.000 0.287 514 T C -0.021 174.631 174.700 -0.079 0.000 1.008 514 T CA -0.736 61.248 62.100 -0.194 0.000 1.067 514 T CB 0.051 68.852 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 0.759 5.286 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 56.607 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 0.475 nan 8.300 nan 0.000 0.468 516 S N 1.435 117.375 115.700 0.401 0.000 2.537 516 S HA 0.469 4.939 4.470 0.000 0.000 0.275 516 S C -1.267 173.599 174.600 0.444 0.000 1.272 516 S CA -0.402 57.989 58.200 0.319 0.000 1.050 516 S CB 0.656 63.951 63.200 0.158 0.000 0.961 516 S HN 0.530 nan 8.310 nan 0.000 0.496 517 F N 4.590 124.690 119.950 0.251 0.000 2.403 517 F HA 0.435 4.962 4.527 0.000 0.000 0.355 517 F C -0.136 175.665 175.800 0.001 0.000 1.119 517 F CA -1.517 56.563 58.000 0.134 0.000 1.007 517 F CB 0.503 39.677 39.000 0.291 0.000 1.194 517 F HN 0.484 nan 8.300 nan 0.000 0.443 518 N N 4.374 122.703 118.700 -0.617 0.000 2.498 518 N HA 0.054 4.794 4.740 0.000 0.000 0.277 518 N C -0.417 174.480 175.510 -1.022 0.000 1.208 518 N CA 0.090 52.747 53.050 -0.656 0.000 1.029 518 N CB 0.170 38.448 38.487 -0.349 0.000 1.403 518 N HN 0.587 nan 8.380 nan 0.000 0.500 519 S N 1.578 116.626 115.700 -1.086 0.000 2.552 519 S HA 0.139 4.609 4.470 0.000 0.000 0.289 519 S C 1.663 176.032 174.600 -0.384 0.000 1.304 519 S CA -0.131 57.642 58.200 -0.713 0.000 1.063 519 S CB 0.984 63.912 63.200 -0.453 0.000 0.848 519 S HN 0.551 nan 8.310 nan 0.000 0.499 520 G N 3.253 111.924 108.800 -0.217 0.000 2.462 520 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 520 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 520 G C 0.864 175.696 174.900 -0.112 0.000 1.121 520 G CA 0.170 45.190 45.100 -0.134 0.000 0.758 520 G HN 0.779 nan 8.290 nan 0.000 0.559 521 R N 0.159 120.596 120.500 -0.105 0.000 2.801 521 R HA 0.371 4.711 4.340 0.000 0.000 0.273 521 R C 0.053 176.297 176.300 -0.092 0.000 1.080 521 R CA 0.144 56.198 56.100 -0.077 0.000 1.197 521 R CB 0.297 30.563 30.300 -0.056 0.000 1.109 521 R HN 0.188 nan 8.270 nan 0.000 0.535 522 K N 0.032 120.394 120.400 -0.064 0.000 2.464 522 K HA 0.590 4.910 4.320 0.000 0.000 0.253 522 K C -1.326 175.247 176.600 -0.046 0.000 0.933 522 K CA -0.780 55.471 56.287 -0.060 0.000 0.801 522 K CB 2.056 34.527 32.500 -0.048 0.000 1.271 522 K HN 0.379 nan 8.250 nan 0.000 0.430 523 V N 1.013 120.900 119.914 -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 3.490 123.392 119.914 -0.020 0.000 2.876 524 V HA 0.781 4.901 4.120 0.000 0.000 0.312 524 V C -0.565 175.521 176.094 -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 0.931 nan 8.190 nan 0.000 0.428 525 N N 1.644 120.336 118.700 -0.012 0.000 3.046 525 N HA 0.530 5.270 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 2.417 40.899 38.487 -0.007 0.000 1.425 525 N HN 0.297 nan 8.380 nan 0.000 0.517 526 P HA -0.162 nan 4.420 nan 0.000 0.014 526 P C -1.036 176.260 177.300 -0.006 0.000 0.563 526 P CA 1.242 64.338 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 -1.360 119.036 120.400 -0.006 0.000 2.689 527 D HA -0.240 4.400 4.640 0.000 0.000 0.237 527 D C 0.744 177.040 176.300 -0.008 0.000 1.148 527 D CA 1.703 55.699 54.000 -0.006 0.000 0.656 527 D CB -0.878 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 -3.013 111.535 114.554 -0.010 0.000 3.075 528 T HA 0.537 4.887 4.350 0.000 0.000 0.251 528 T C 1.064 175.756 174.700 -0.013 0.000 0.979 528 T CA 1.368 63.461 62.100 -0.011 0.000 1.033 528 T CB 1.336 70.197 68.868 -0.012 0.000 1.104 528 T HN 0.962 nan 8.240 nan 0.000 0.473 529 G N 0.660 109.452 108.800 -0.014 0.000 2.278 529 G HA2 0.121 4.081 3.960 0.000 0.000 0.265 529 G HA3 0.121 4.081 3.960 0.000 0.000 0.265 529 G C 0.089 174.977 174.900 -0.019 0.000 1.329 529 G CA -0.222 44.868 45.100 -0.015 0.000 1.017 529 G HN 0.260 nan 8.290 nan 0.000 0.472 530 L N 0.105 121.315 121.223 -0.022 0.000 2.083 530 L HA 0.030 4.370 4.340 0.000 0.000 0.209 530 L C 1.412 178.262 176.870 -0.034 0.000 1.083 530 L CA 2.117 56.941 54.840 -0.027 0.000 0.752 530 L CB -0.442 41.600 42.059 -0.027 0.000 0.899 530 L HN 0.762 nan 8.230 nan 0.000 0.433 531 E N 0.363 120.543 120.200 -0.032 0.000 2.476 531 E HA -0.232 4.118 4.350 0.000 0.000 0.251 531 E C 0.336 176.906 176.600 -0.049 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 -1.075 119.096 120.200 -0.049 0.000 3.259 532 E HA -0.235 4.115 4.350 0.000 0.000 0.332 532 E C -0.140 176.414 176.600 -0.078 0.000 1.477 532 E CA 2.188 58.553 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 1.343 121.680 120.400 -0.104 0.000 2.278 533 D HA 0.502 5.142 4.640 0.000 0.000 0.245 533 D C -0.456 175.735 176.300 -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 2.058 121.852 119.914 -0.199 0.000 2.681 534 V HA -0.011 4.109 4.120 0.000 0.000 0.306 534 V C 0.372 176.238 176.094 -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 31.267 31.823 -0.240 0.000 0.879 534 V HN 0.418 nan 8.190 nan 0.000 0.494 535 L N 6.674 127.708 121.223 -0.315 0.000 2.365 535 L HA 0.684 5.024 4.340 0.000 0.000 0.273 535 L C -0.634 176.114 176.870 -0.202 0.000 1.000 535 L CA -0.735 53.919 54.840 -0.310 0.000 0.819 535 L CB 1.642 43.617 42.059 -0.139 0.000 1.284 535 L HN 0.730 nan 8.230 nan 0.000 0.418 536 Y N -1.437 118.873 120.300 0.017 0.000 2.576 536 Y HA 0.552 5.102 4.550 0.000 0.000 0.346 536 Y C -0.784 175.137 175.900 0.035 0.000 1.018 536 Y CA -1.623 56.490 58.100 0.022 0.000 1.050 536 Y CB 1.487 39.953 38.460 0.011 0.000 1.280 536 Y HN 0.356 nan 8.280 nan 0.000 0.474 537 D N 1.742 122.261 120.400 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 3.260 123.095 119.914 -0.133 0.000 3.074 538 V HA 0.774 4.894 4.120 0.000 0.000 0.314 538 V C -0.444 175.307 176.094 -0.571 0.000 1.117 538 V CA -0.623 61.498 62.300 -0.298 0.000 1.014 538 V CB 2.473 34.151 31.823 -0.243 0.000 1.057 538 V HN 0.777 nan 8.190 nan 0.000 0.438 539 R N 2.779 123.010 120.500 -0.448 0.000 2.741 539 R HA 0.631 4.971 4.340 0.000 0.000 0.274 539 R C -2.108 174.040 176.300 -0.253 0.000 1.029 539 R CA -0.931 54.843 56.100 -0.545 0.000 0.880 539 R CB 1.452 31.534 30.300 -0.363 0.000 1.264 539 R HN 0.464 nan 8.270 nan 0.000 0.465 540 I N 1.724 122.148 120.570 -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 -1.044 60.087 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 0.281 nan 8.210 nan 0.000 0.458 541 V N 4.481 124.278 119.914 -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 61.695 62.300 -0.119 0.000 0.998 541 V CB 2.625 34.408 31.823 -0.067 0.000 1.042 541 V HN 0.850 nan 8.190 nan 0.000 0.433 542 S N 0.897 116.568 115.700 -0.049 0.000 2.690 542 S HA 0.799 5.269 4.470 0.000 0.000 0.291 542 S C -0.185 174.425 174.600 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 -1.343 113.225 114.554 0.024 0.000 2.950 543 T HA 0.461 4.811 4.350 0.000 0.000 0.288 543 T C -0.739 174.087 174.700 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 69.473 68.868 0.014 0.000 1.109 543 T HN 0.541 nan 8.240 nan 0.000 0.514 544 D N 1.902 122.412 120.400 0.183 0.000 2.548 544 D HA 0.033 4.673 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 0.294 54.368 54.000 0.123 0.000 0.866 544 D CB 0.466 41.316 40.800 0.084 0.000 1.190 544 D HN 0.682 nan 8.370 nan 0.000 0.469 545 R N 1.324 121.899 120.500 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 -0.674 55.556 56.100 0.216 0.000 1.076 545 R CB 0.606 30.992 30.300 0.143 0.000 0.993 545 R HN 0.370 nan 8.270 nan 0.000 0.459 546 D N 2.216 122.693 120.400 0.127 0.000 2.414 546 D HA -0.067 4.573 4.640 0.000 0.000 0.259 546 D C 0.425 176.766 176.300 0.068 0.000 1.269 546 D CA -0.279 53.774 54.000 0.088 0.000 1.028 546 D CB 0.415 41.264 40.800 0.083 0.000 1.093 546 D HN 0.612 nan 8.370 nan 0.000 0.545 547 S N -1.563 114.168 115.700 0.052 0.000 2.584 547 S HA -0.139 4.331 4.470 0.000 0.000 0.240 547 S C 1.257 175.882 174.600 0.040 0.000 0.975 547 S CA 0.608 58.832 58.200 0.039 0.000 0.949 547 S CB -0.335 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 0.569 121.000 120.400 0.052 0.000 2.447 548 K HA 0.301 4.621 4.320 0.000 0.000 0.205 548 K C 0.684 177.327 176.600 0.071 0.000 1.059 548 K CA 0.479 56.797 56.287 0.051 0.000 1.065 548 K CB 0.180 32.706 32.500 0.043 0.000 0.885 548 K HN 0.406 nan 8.250 nan 0.000 0.545 549 G N 1.871 110.731 108.800 0.099 0.000 2.141 549 G HA2 -0.143 3.817 3.960 0.000 0.000 0.195 549 G HA3 -0.143 3.817 3.960 0.000 0.000 0.195 549 G C -0.287 174.769 174.900 0.260 0.000 1.012 549 G CA -0.092 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 0.677 121.375 120.570 0.212 0.000 2.560 550 I HA 0.506 4.676 4.170 0.000 0.000 0.283 550 I C 0.646 176.838 176.117 0.125 0.000 1.115 550 I CA -0.356 61.025 61.300 0.135 0.000 1.066 550 I CB 1.609 39.647 38.000 0.063 0.000 1.221 550 I HN 0.215 nan 8.210 nan 0.000 0.450 551 G N 5.312 114.178 108.800 0.110 0.000 2.601 551 G HA2 0.585 4.545 3.960 0.000 0.000 0.317 551 G HA3 0.585 4.545 3.960 0.000 0.000 0.317 551 G C -0.595 174.278 174.900 -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 -0.742 119.589 120.400 -0.115 0.000 2.090 552 K HA 0.493 4.813 4.320 0.000 0.000 0.250 552 K C -0.601 175.879 176.600 -0.199 0.000 1.004 552 K CA -0.669 55.502 56.287 -0.194 0.000 0.919 552 K CB 1.955 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 3.628 123.443 119.914 -0.165 0.000 2.313 553 V HA 0.339 4.459 4.120 0.000 0.000 0.278 553 V C 0.192 176.146 176.094 -0.233 0.000 1.017 553 V CA -0.740 61.461 62.300 -0.165 0.000 0.823 553 V CB 0.417 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 3.135 123.513 120.570 -0.320 0.000 2.750 554 I HA 0.741 4.911 4.170 0.000 0.000 0.308 554 I C -0.743 175.265 176.117 -0.182 0.000 1.016 554 I CA -0.872 60.249 61.300 -0.298 0.000 1.098 554 I CB 2.304 39.999 38.000 -0.509 0.000 1.279 554 I HN 0.525 nan 8.210 nan 0.000 0.454 555 I N 2.974 123.558 120.570 0.023 0.000 2.582 555 I HA 0.867 5.037 4.170 0.000 0.000 0.292 555 I C -0.303 176.106 176.117 0.486 0.000 1.066 555 I CA -0.040 61.357 61.300 0.163 0.000 1.053 555 I CB 1.774 39.869 38.000 0.158 0.000 1.241 555 I HN 1.032 nan 8.210 nan 0.000 0.421 556 G N 6.030 115.054 108.800 0.373 0.000 2.321 556 G HA2 0.327 4.287 3.960 0.000 0.000 0.296 556 G HA3 0.327 4.287 3.960 0.000 0.000 0.296 556 G C -3.445 171.393 174.900 -0.103 0.000 1.287 556 G CA -0.675 44.495 45.100 0.117 0.000 0.846 556 G HN 0.365 nan 8.290 nan 0.000 0.508 557 P HA 0.747 nan 4.420 nan 0.000 0.289 557 P C -0.840 175.907 177.300 -0.922 0.000 1.299 557 P CA -0.343 62.248 63.100 -0.848 0.000 0.766 557 P CB 0.613 31.891 31.700 -0.703 0.000 1.226 558 F N -2.043 117.646 119.950 -0.435 0.000 2.980 558 F HA 0.665 5.192 4.527 0.000 0.000 0.335 558 F C 0.107 175.838 175.800 -0.115 0.000 1.210 558 F CA -0.814 57.021 58.000 -0.275 0.000 0.986 558 F CB 0.233 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 -0.332 122.720 122.820 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 0.629 nan 8.150 nan 0.000 0.498 560 S N -0.305 115.495 115.700 0.167 0.000 2.720 560 S HA 0.420 4.890 4.470 0.000 0.000 0.222 560 S C 0.784 175.463 174.600 0.133 0.000 0.958 560 S CA 0.507 58.785 58.200 0.131 0.000 0.943 560 S CB -0.586 62.667 63.200 0.088 0.000 0.779 560 S HN 1.538 nan 8.310 nan 0.000 0.526 561 G N 0.983 109.875 108.800 0.153 0.000 2.452 561 G HA2 0.116 4.076 3.960 0.000 0.000 0.224 561 G HA3 0.116 4.076 3.960 0.000 0.000 0.224 561 G C -1.244 173.791 174.900 0.226 0.000 1.208 561 G CA -0.440 44.787 45.100 0.213 0.000 0.946 561 G HN 0.084 nan 8.290 nan 0.000 0.481 562 D N -0.208 120.402 120.400 0.350 0.000 2.340 562 D HA 0.260 4.900 4.640 0.000 0.000 0.220 562 D C 0.339 176.781 176.300 0.236 0.000 1.039 562 D CA 0.578 54.801 54.000 0.373 0.000 0.866 562 D CB 1.162 42.378 40.800 0.694 0.000 0.913 562 D HN 0.082 nan 8.370 nan 0.000 0.523 563 V N 1.287 121.227 119.914 0.042 0.000 2.495 563 V HA 0.187 4.307 4.120 0.000 0.000 0.298 563 V C 0.108 176.082 176.094 -0.200 0.000 1.031 563 V CA -0.730 61.425 62.300 -0.241 0.000 0.871 563 V CB 1.967 33.316 31.823 -0.789 0.000 0.988 563 V HN 0.044 nan 8.190 nan 0.000 0.432 564 T N 2.094 116.545 114.554 -0.171 0.000 2.737 564 T HA 0.479 4.829 4.350 0.000 0.000 0.296 564 T C -0.275 174.344 174.700 -0.134 0.000 0.922 564 T CA -0.642 61.398 62.100 -0.099 0.000 1.079 564 T CB 0.440 69.277 68.868 -0.051 0.000 0.892 564 T HN 0.678 nan 8.240 nan 0.000 0.514 565 E N 3.503 123.664 120.200 -0.066 0.000 2.227 565 E HA 0.355 4.705 4.350 0.000 0.000 0.282 565 E C 0.072 176.667 176.600 -0.007 0.000 1.015 565 E CA -0.818 55.563 56.400 -0.031 0.000 0.823 565 E CB 0.787 30.525 29.700 0.063 0.000 1.081 565 E HN 0.521 nan 8.360 nan 0.000 0.396 566 N N 1.133 119.829 118.700 -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 52.517 53.050 0.004 0.000 0.723 566 N CB 0.486 38.968 38.487 -0.008 0.000 1.547 566 N HN 0.548 nan 8.380 nan 0.000 0.624 567 E N 0.009 120.220 120.200 0.018 0.000 2.152 567 E HA -0.059 4.291 4.350 0.000 0.000 0.192 567 E C 0.488 177.106 176.600 0.030 0.000 0.983 567 E CA 1.139 57.554 56.400 0.024 0.000 0.818 567 E CB 0.184 29.895 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 2.244 568 N HA 0.022 4.762 4.740 0.000 0.000 0.189 568 N C 0.505 176.038 175.510 0.039 0.000 1.047 568 N CA 0.449 53.516 53.050 0.028 0.000 0.870 568 N CB -0.109 38.387 38.487 0.015 0.000 1.041 568 N HN 0.107 nan 8.380 nan 0.000 0.448 569 I N 2.664 123.241 120.570 0.011 0.000 2.680 569 I HA -0.063 4.107 4.170 0.000 0.000 0.286 569 I C 0.002 176.164 176.117 0.075 0.000 1.144 569 I CA 0.578 61.874 61.300 -0.007 0.000 1.370 569 I CB -0.018 37.908 38.000 -0.124 0.000 1.420 569 I HN 0.027 nan 8.210 nan 0.000 0.540 570 Q N 7.339 127.265 119.800 0.209 0.000 2.379 570 Q HA 0.446 4.786 4.340 0.000 0.000 0.278 570 Q C -2.542 173.673 176.000 0.358 0.000 1.068 570 Q CA -2.013 53.951 55.803 0.269 0.000 0.816 570 Q CB 2.283 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 -0.571 176.745 177.300 0.027 0.000 1.195 571 P CA -0.148 62.831 63.100 -0.201 0.000 0.768 571 P CB 0.130 31.707 31.700 -0.205 0.000 0.838 572 Y N 2.817 123.051 120.300 -0.109 0.000 2.712 572 Y HA -0.084 4.466 4.550 0.000 0.000 0.333 572 Y C 1.738 177.650 175.900 0.019 0.000 1.225 572 Y CA 0.476 58.564 58.100 -0.020 0.000 1.499 572 Y CB -0.190 38.239 38.460 -0.051 0.000 1.288 572 Y HN 0.526 nan 8.280 nan 0.000 0.575 573 T N 1.785 116.110 114.554 -0.382 0.000 2.746 573 T HA 0.145 4.495 4.350 0.000 0.000 0.267 573 T C 0.823 175.262 174.700 -0.434 0.000 1.039 573 T CA 1.020 62.905 62.100 -0.357 0.000 1.142 573 T CB -0.559 68.174 68.868 -0.225 0.000 0.866 573 T HN 0.828 nan 8.240 nan 0.000 0.444 574 G N 0.486 108.825 108.800 -0.768 0.000 2.690 574 G HA2 0.489 4.449 3.960 0.000 0.000 0.293 574 G HA3 0.489 4.449 3.960 0.000 0.000 0.293 574 G C -1.395 173.452 174.900 -0.090 0.000 1.399 574 G CA -0.958 43.950 45.100 -0.320 0.000 0.890 574 G HN 0.216 nan 8.290 nan 0.000 0.485 575 N N 0.003 118.709 118.700 0.010 0.000 2.353 575 N HA 0.189 4.929 4.740 0.000 0.000 0.248 575 N C -0.124 175.460 175.510 0.125 0.000 1.240 575 N CA 0.893 53.965 53.050 0.038 0.000 0.862 575 N CB 1.180 39.631 38.487 -0.059 0.000 1.086 575 N HN 0.602 nan 8.380 nan 0.000 0.453 576 D N 0.847 121.378 120.400 0.218 0.000 3.982 576 D HA 0.023 4.663 4.640 0.000 0.000 0.231 576 D C -1.312 175.258 176.300 0.450 0.000 0.891 576 D CA -0.078 54.119 54.000 0.328 0.000 0.755 576 D CB -1.005 40.044 40.800 0.414 0.000 1.742 576 D HN 0.333 nan 8.370 nan 0.000 0.300 577 F N -1.694 118.263 119.950 0.011 0.000 3.737 577 F HA 0.523 5.050 4.527 0.000 0.000 0.327 577 F C -1.592 174.170 175.800 -0.063 0.000 1.053 577 F CA -1.202 56.782 58.000 -0.027 0.000 0.825 577 F CB 0.084 39.051 39.000 -0.056 0.000 1.651 577 F HN -0.293 nan 8.300 nan 0.000 0.485 578 N N 1.592 120.273 118.700 -0.032 0.000 2.457 578 N HA 0.356 5.096 4.740 0.000 0.000 0.250 578 N C -1.325 174.073 175.510 -0.187 0.000 0.982 578 N CA -0.685 52.278 53.050 -0.146 0.000 0.941 578 N CB 1.511 39.988 38.487 -0.016 0.000 1.120 578 N HN 0.494 nan 8.380 nan 0.000 0.505 579 K N 1.174 121.381 120.400 -0.321 0.000 2.098 579 K HA 0.448 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 33.453 32.500 -0.066 0.000 1.039 579 K HN 0.273 nan 8.250 nan 0.000 0.455 580 L N -1.012 120.272 121.223 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 0.032 42.106 42.059 0.025 0.000 1.267 580 L HN 0.673 nan 8.230 nan 0.000 0.457 581 A N 1.972 124.795 122.820 0.005 0.000 2.526 581 A HA 0.175 4.496 4.320 0.000 0.000 0.267 581 A C 0.459 178.039 177.584 -0.005 0.000 1.095 581 A CA 0.118 52.154 52.037 -0.002 0.000 0.775 581 A CB -1.265 17.732 19.000 -0.005 0.000 1.036 581 A HN 0.845 nan 8.150 nan 0.000 0.510 582 N N 2.596 121.291 118.700 -0.007 0.000 3.259 582 N HA -0.011 4.729 4.740 0.000 0.000 0.308 582 N C 0.646 176.155 175.510 -0.002 0.000 1.334 582 N CA 0.294 53.335 53.050 -0.015 0.000 1.202 582 N CB -0.307 38.166 38.487 -0.024 0.000 1.485 582 N HN 0.486 nan 8.380 nan 0.000 0.549 583 S N -1.121 114.581 115.700 0.004 0.000 2.500 583 S HA -0.097 4.373 4.470 0.000 0.000 0.239 583 S C 0.620 175.233 174.600 0.021 0.000 0.989 583 S CA 0.584 58.790 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 0.366 nan 8.310 nan 0.000 0.523 584 D N 0.344 120.761 120.400 0.029 0.000 2.398 584 D HA 0.275 4.915 4.640 0.000 0.000 0.210 584 D C 1.467 177.792 176.300 0.043 0.000 1.094 584 D CA 0.638 54.670 54.000 0.053 0.000 0.839 584 D CB 0.652 41.515 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 0.544 175.434 174.900 -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 0.775 121.250 120.500 -0.043 0.000 2.774 586 R HA 0.532 4.872 4.340 0.000 0.000 0.269 586 R C -0.076 176.126 176.300 -0.162 0.000 1.068 586 R CA 0.590 56.629 56.100 -0.101 0.000 1.180 586 R CB 0.421 30.598 30.300 -0.204 0.000 1.077 586 R HN 0.420 nan 8.270 nan 0.000 0.513 587 D N -0.118 120.160 120.400 -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 -0.319 0.000 0.976 587 D CB 0.355 41.070 40.800 -0.141 0.000 1.975 587 D HN 0.460 nan 8.370 nan 0.000 0.527 588 K N 3.043 123.172 120.400 -0.452 0.000 2.606 588 K HA 0.291 4.611 4.320 0.000 0.000 0.259 588 K C -1.593 174.737 176.600 -0.449 0.000 1.001 588 K CA -0.596 55.489 56.287 -0.336 0.000 0.881 588 K CB 1.236 33.611 32.500 -0.208 0.000 1.288 588 K HN 0.276 nan 8.250 nan 0.000 0.452 589 Y N 1.023 121.232 120.300 -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 -0.657 57.395 58.100 -0.081 0.000 1.134 589 Y CB 1.289 39.768 38.460 0.032 0.000 1.253 589 Y HN 0.359 nan 8.280 nan 0.000 0.478 590 Y N -0.306 120.124 120.300 0.217 0.000 2.425 590 Y HA 0.497 5.048 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 -1.388 56.748 58.100 0.061 0.000 1.052 590 Y CB 1.550 39.976 38.460 -0.057 0.000 1.215 590 Y HN 0.207 nan 8.280 nan 0.000 0.451 591 V N 5.064 125.029 119.914 0.084 0.000 2.655 591 V HA 0.035 4.155 4.120 0.000 0.000 0.300 591 V C 0.686 176.775 176.094 -0.008 0.000 1.044 591 V CA 0.460 62.720 62.300 -0.065 0.000 1.095 591 V CB 0.432 32.198 31.823 -0.094 0.000 0.952 591 V HN 0.793 nan 8.190 nan 0.000 0.485 592 I N 1.167 121.716 120.570 -0.035 0.000 4.026 592 I HA 0.777 4.947 4.170 0.000 0.000 0.324 592 I C 0.393 176.551 176.117 0.068 0.000 1.474 592 I CA 0.133 61.437 61.300 0.007 0.000 1.107 592 I CB 0.569 38.561 38.000 -0.012 0.000 1.345 592 I HN 0.707 nan 8.210 nan 0.000 0.531 593 G N 1.502 110.338 108.800 0.059 0.000 2.452 593 G HA2 0.470 4.430 3.960 0.000 0.000 0.224 593 G HA3 0.470 4.430 3.960 0.000 0.000 0.224 593 G C -1.937 173.002 174.900 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 -1.288 118.961 120.200 0.082 0.000 2.396 594 E HA 0.508 4.858 4.350 0.000 0.000 0.280 594 E C -1.684 174.902 176.600 -0.024 0.000 1.065 594 E CA -1.031 55.369 56.400 -0.001 0.000 0.831 594 E CB 1.511 31.205 29.700 -0.010 0.000 1.272 594 E HN 0.673 nan 8.360 nan 0.000 0.443 595 I N 0.214 120.700 120.570 -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 3.719 122.328 118.700 -0.152 0.000 2.469 596 N HA 0.207 4.947 4.740 0.000 0.000 0.239 596 N C 0.199 175.680 175.510 -0.048 0.000 1.053 596 N CA -0.318 52.691 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 3.732 124.060 120.300 0.047 0.000 2.114 597 Y HA -0.066 4.484 4.550 0.000 0.000 0.284 597 Y C -0.728 175.198 175.900 0.044 0.000 1.143 597 Y CA 1.329 59.458 58.100 0.048 0.000 1.135 597 Y CB -1.190 37.292 38.460 0.037 0.000 0.980 597 Y HN 0.605 nan 8.280 nan 0.000 0.499 598 P HA -0.165 nan 4.420 nan 0.000 0.214 598 P C 1.358 178.707 177.300 0.082 0.000 1.162 598 P CA 2.368 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 -0.468 122.390 122.820 0.063 0.000 2.121 599 A HA -0.083 4.237 4.320 0.000 0.000 0.218 599 A C 0.619 178.229 177.584 0.043 0.000 1.154 599 A CA 1.146 53.206 52.037 0.038 0.000 0.679 599 A CB -1.533 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 -1.443 118.996 120.400 0.066 0.000 2.956 600 D HA -0.092 4.548 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 55.057 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 1.143 nan 8.370 nan 0.000 0.417 601 V N -0.230 119.697 119.914 0.022 0.000 2.808 601 V HA 0.803 4.923 4.120 0.000 0.000 0.308 601 V C 0.130 176.227 176.094 0.005 0.000 1.099 601 V CA -0.958 61.346 62.300 0.005 0.000 0.920 601 V CB 2.209 34.028 31.823 -0.007 0.000 1.014 601 V HN 0.249 nan 8.190 nan 0.000 0.425 602 I N 4.819 125.402 120.570 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 -1.283 174.652 175.900 0.059 0.000 0.969 603 Y CA -0.737 57.308 58.100 -0.091 0.000 1.052 603 Y CB 1.718 40.118 38.460 -0.099 0.000 1.215 603 Y HN 0.695 nan 8.280 nan 0.000 0.451 604 W N 5.420 126.283 121.300 -0.729 0.000 3.042 604 W HA 0.678 5.338 4.660 0.000 0.000 0.342 604 W C -2.341 173.674 176.519 -0.842 0.000 1.240 604 W CA -1.100 55.885 57.345 -0.600 0.000 1.166 604 W CB 1.293 30.561 29.460 -0.320 0.000 1.469 604 W HN 0.505 nan 8.180 nan 0.000 0.579 605 N N 1.849 120.409 118.700 -0.233 0.000 2.655 605 N HA 0.234 4.974 4.740 0.000 0.000 0.277 605 N C -0.062 175.275 175.510 -0.289 0.000 1.177 605 N CA -0.477 52.354 53.050 -0.365 0.000 0.882 605 N CB 1.304 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 1.336 121.558 120.570 -0.580 0.000 2.614 606 I HA -0.154 4.016 4.170 0.000 0.000 0.258 606 I C 2.120 178.040 176.117 -0.328 0.000 1.189 606 I CA 0.883 61.895 61.300 -0.481 0.000 1.462 606 I CB -0.008 37.625 38.000 -0.613 0.000 1.092 606 I HN 0.557 nan 8.210 nan 0.000 0.442 607 A N 0.975 123.551 122.820 -0.407 0.000 2.186 607 A HA -0.198 4.122 4.320 0.000 0.000 0.219 607 A C 2.240 179.808 177.584 -0.027 0.000 1.159 607 A CA 1.349 53.365 52.037 -0.035 0.000 0.680 607 A CB -0.445 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 1.096 177.672 176.600 -0.041 0.000 1.052 608 K CA 1.046 57.319 56.287 -0.025 0.000 0.948 608 K CB -0.382 32.116 32.500 -0.003 0.000 0.728 608 K HN 0.799 nan 8.250 nan 0.000 0.448 609 I N -1.396 119.131 120.570 -0.072 0.000 3.653 609 I HA 0.091 4.261 4.170 0.000 0.000 0.268 609 I C 0.316 176.396 176.117 -0.062 0.000 1.287 609 I CA -0.661 60.562 61.300 -0.128 0.000 0.839 609 I CB 0.331 38.183 38.000 -0.246 0.000 1.644 609 I HN -0.132 nan 8.210 nan 0.000 0.767 610 N N 1.184 119.843 118.700 -0.067 0.000 2.389 610 N HA 0.380 5.120 4.740 0.000 0.000 0.260 610 N C -0.745 174.824 175.510 0.098 0.000 1.191 610 N CA -0.107 52.955 53.050 0.019 0.000 0.885 610 N CB 0.499 38.984 38.487 -0.004 0.000 1.162 610 N HN 0.435 nan 8.380 nan 0.000 0.512 611 L N 1.110 122.435 121.223 0.170 0.000 2.305 611 L HA 0.309 4.649 4.340 0.000 0.000 0.281 611 L C 0.536 177.696 176.870 0.483 0.000 1.085 611 L CA -0.222 54.808 54.840 0.316 0.000 0.813 611 L CB 0.757 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 0.344 0.000 2.889 612 T HA 0.077 4.427 4.350 0.000 0.000 0.291 612 T C 1.303 176.212 174.700 0.348 0.000 0.995 612 T CA -0.499 61.745 62.100 0.240 0.000 1.092 612 T CB 1.485 70.420 68.868 0.112 0.000 0.954 612 T HN 0.778 nan 8.240 nan 0.000 0.506 613 S N 1.660 117.405 115.700 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 0.398 0.000 1.014 613 S CA 0.970 59.357 58.200 0.312 0.000 0.980 613 S CB -0.411 62.663 63.200 -0.210 0.000 0.775 613 S HN 0.684 nan 8.310 nan 0.000 0.499 614 E N 1.781 122.088 120.200 0.178 0.000 2.118 614 E HA -0.013 4.337 4.350 0.000 0.000 0.195 614 E C 1.679 178.324 176.600 0.076 0.000 0.992 614 E CA 0.972 57.435 56.400 0.105 0.000 0.804 614 E CB -0.226 29.501 29.700 0.045 0.000 0.741 614 E HN 0.554 nan 8.360 nan 0.000 0.458 615 K N -0.268 120.158 120.400 0.043 0.000 2.611 615 K HA 0.037 4.357 4.320 0.000 0.000 0.193 615 K C -0.603 175.797 176.600 -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 32.466 32.500 -0.069 0.000 0.839 615 K HN 0.081 nan 8.250 nan 0.000 0.505 616 F N 0.524 120.638 119.950 0.273 0.000 2.536 616 F HA 0.118 4.645 4.527 0.000 0.000 0.322 616 F C 1.205 176.980 175.800 -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 0.095 0.000 1.181 616 F HN -0.012 nan 8.300 nan 0.000 0.438 617 E N 0.946 121.202 120.200 0.094 0.000 2.160 617 E HA -0.110 4.240 4.350 0.000 0.000 0.195 617 E C 0.622 177.175 176.600 -0.077 0.000 0.991 617 E CA 1.168 57.576 56.400 0.014 0.000 0.810 617 E CB -0.247 29.473 29.700 0.034 0.000 0.742 617 E HN 0.378 nan 8.360 nan 0.000 0.466 618 V N -2.243 117.505 119.914 -0.277 0.000 3.403 618 V HA 0.173 4.293 4.120 0.000 0.000 0.305 618 V C 0.870 176.750 176.094 -0.357 0.000 1.060 618 V CA -0.748 61.331 62.300 -0.368 0.000 1.053 618 V CB 1.583 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 0.082 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 1.665 116.249 114.554 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 69.190 68.868 0.046 0.000 0.967 620 T HN 0.247 nan 8.240 nan 0.000 0.476 621 I N 0.661 121.313 120.570 0.138 0.000 3.264 621 I HA 0.749 4.919 4.170 0.000 0.000 0.315 621 I C -1.044 175.154 176.117 0.136 0.000 1.154 621 I CA -1.218 60.185 61.300 0.172 0.000 0.962 621 I CB 2.321 40.490 38.000 0.281 0.000 1.265 621 I HN 0.393 nan 8.210 nan 0.000 0.463 622 E N 2.473 122.735 120.200 0.103 0.000 2.183 622 E HA 0.515 4.865 4.350 0.000 0.000 0.271 622 E C -1.477 175.030 176.600 -0.155 0.000 0.919 622 E CA -0.792 55.560 56.400 -0.081 0.000 0.781 622 E CB 2.916 32.516 29.700 -0.167 0.000 1.140 622 E HN 0.496 nan 8.360 nan 0.000 0.402 623 L N 3.367 124.459 121.223 -0.218 0.000 2.318 623 L HA 0.330 4.670 4.340 0.000 0.000 0.277 623 L C -1.650 175.161 176.870 -0.097 0.000 1.008 623 L CA -0.675 54.128 54.840 -0.061 0.000 0.846 623 L CB 0.221 42.347 42.059 0.112 0.000 1.220 623 L HN 0.401 nan 8.230 nan 0.000 0.423 624 Y N 2.672 123.075 120.300 0.172 0.000 2.342 624 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 624 Y C 0.665 176.626 175.900 0.103 0.000 1.067 624 Y CA -0.331 57.846 58.100 0.127 0.000 1.128 624 Y CB 1.859 40.359 38.460 0.066 0.000 1.200 624 Y HN 0.645 nan 8.280 nan 0.000 0.464 625 S N 0.307 116.104 115.700 0.163 0.000 2.564 625 S HA 0.633 5.103 4.470 0.000 0.000 0.274 625 S C -1.756 172.812 174.600 -0.053 0.000 1.124 625 S CA -1.217 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 0.346 120.720 120.400 -0.043 0.000 2.278 626 D HA 0.692 5.332 4.640 0.000 0.000 0.245 626 D C -2.962 173.299 176.300 -0.065 0.000 1.052 626 D CA -1.782 52.193 54.000 -0.043 0.000 0.834 626 D CB 1.067 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 0.588 32.262 31.700 -0.043 0.000 1.038 628 T N -2.870 111.676 114.554 -0.012 0.000 3.069 628 T HA 0.134 4.484 4.350 0.000 0.000 0.252 628 T C -0.231 174.472 174.700 0.006 0.000 1.053 628 T CA 0.104 62.202 62.100 -0.003 0.000 0.964 628 T CB -0.505 68.366 68.868 0.004 0.000 1.005 628 T HN 0.314 nan 8.240 nan 0.000 0.532 629 D N 2.470 122.871 120.400 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 -0.421 53.572 54.000 -0.012 0.000 0.870 629 D CB 0.927 41.697 40.800 -0.050 0.000 1.153 629 D HN -0.049 nan 8.370 nan 0.000 0.457 630 D N 0.700 121.081 120.400 -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 0.578 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 2.136 121.963 119.914 -0.145 0.000 2.668 631 V HA 0.223 4.343 4.120 0.000 0.000 0.304 631 V C -0.578 175.193 176.094 -0.539 0.000 1.071 631 V CA -0.835 61.289 62.300 -0.292 0.000 0.894 631 V CB 2.795 34.415 31.823 -0.338 0.000 1.008 631 V HN -0.110 nan 8.190 nan 0.000 0.425 632 I N 4.771 125.142 120.570 -0.332 0.000 2.336 632 I HA 0.492 4.662 4.170 0.000 0.000 0.292 632 I C -0.566 175.343 176.117 -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 3.430 123.419 119.950 0.065 0.000 2.420 633 F HA 0.414 4.941 4.527 0.000 0.000 0.342 633 F C 1.176 176.995 175.800 0.032 0.000 1.113 633 F CA -0.640 57.387 58.000 0.046 0.000 1.059 633 F CB 1.508 40.529 39.000 0.034 0.000 1.128 633 F HN 0.496 nan 8.300 nan 0.000 0.475 634 T N 1.635 116.308 114.554 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 1.534 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 -0.955 119.573 120.500 0.047 0.000 4.247 635 R HA 0.162 4.502 4.340 0.000 0.000 0.109 635 R C -1.369 174.883 176.300 -0.080 0.000 0.732 635 R CA -0.333 55.765 56.100 -0.004 0.000 0.440 635 R CB -0.311 29.972 30.300 -0.027 0.000 1.594 635 R HN 0.528 nan 8.270 nan 0.000 0.332 636 D N 0.661 120.938 120.400 -0.204 0.000 2.422 636 D HA 0.315 4.955 4.640 0.000 0.000 0.227 636 D C 0.405 176.231 176.300 -0.790 0.000 1.190 636 D CA 1.525 55.265 54.000 -0.433 0.000 0.905 636 D CB 0.820 41.351 40.800 -0.448 0.000 1.034 636 D HN 0.784 nan 8.370 nan 0.000 0.507 637 G N 2.199 110.644 108.800 -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 0.717 175.508 174.900 -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 -0.254 115.342 115.700 -0.172 0.000 2.586 638 S HA 0.759 5.229 4.470 0.000 0.000 0.274 638 S C -0.458 174.125 174.600 -0.029 0.000 1.281 638 S CA -0.004 58.126 58.200 -0.116 0.000 1.035 638 S CB 1.773 64.912 63.200 -0.102 0.000 0.962 638 S HN 1.104 nan 8.310 nan 0.000 0.512 639 L N 3.392 124.546 121.223 -0.116 0.000 2.614 639 L HA 0.515 4.855 4.340 0.000 0.000 0.264 639 L C -1.542 175.271 176.870 -0.095 0.000 0.940 639 L CA -0.086 54.671 54.840 -0.139 0.000 0.903 639 L CB 1.248 43.122 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 0.437 4.607 4.170 0.000 0.000 0.292 640 I C -0.291 175.867 176.117 0.067 0.000 1.060 640 I CA -0.459 60.824 61.300 -0.028 0.000 1.309 640 I CB 1.382 39.378 38.000 -0.007 0.000 1.415 640 I HN 0.391 nan 8.210 nan 0.000 0.492 641 V N 8.020 127.922 119.914 -0.020 0.000 2.914 641 V HA 0.507 4.627 4.120 0.000 0.000 0.314 641 V C -1.522 174.517 176.094 -0.092 0.000 1.084 641 V CA -0.688 61.604 62.300 -0.014 0.000 0.963 641 V CB 2.586 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 4.512 124.176 119.950 -0.475 0.000 2.513 642 F HA 0.602 5.129 4.527 0.000 0.000 0.358 642 F C 0.029 175.642 175.800 -0.312 0.000 1.118 642 F CA -0.222 57.344 58.000 -0.723 0.000 1.037 642 F CB 1.200 39.128 39.000 -1.787 0.000 1.276 642 F HN 0.446 nan 8.300 nan 0.000 0.446 643 E N 4.969 124.860 120.200 -0.515 0.000 3.167 643 E HA 0.060 4.410 4.350 0.000 0.000 0.212 643 E C 0.289 176.556 176.600 -0.555 0.000 1.143 643 E CA -0.081 56.054 56.400 -0.442 0.000 1.002 643 E CB 0.885 30.451 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 -0.865 0.000 2.058 644 N HA -0.216 4.524 4.740 0.000 0.000 0.191 644 N C 1.312 176.625 175.510 -0.329 0.000 1.037 644 N CA 2.256 54.929 53.050 -0.628 0.000 0.848 644 N CB 0.245 38.381 38.487 -0.585 0.000 1.021 644 N HN 0.258 nan 8.380 nan 0.000 0.422 645 D N 0.396 120.645 120.400 -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 1.409 55.308 54.000 -0.167 0.000 0.865 645 D CB -0.771 39.963 40.800 -0.111 0.000 0.929 645 D HN 0.428 nan 8.370 nan 0.000 0.447 646 L N -1.972 119.135 121.223 -0.194 0.000 2.640 646 L HA 0.285 4.625 4.340 0.000 0.000 0.230 646 L C 0.452 177.175 176.870 -0.244 0.000 1.123 646 L CA -0.165 54.568 54.840 -0.179 0.000 0.900 646 L CB 0.311 42.271 42.059 -0.164 0.000 1.146 646 L HN -0.114 nan 8.230 nan 0.000 0.484 647 R N -0.874 119.441 120.500 -0.309 0.000 2.568 647 R HA 0.214 4.554 4.340 0.000 0.000 0.232 647 R C -2.340 173.716 176.300 -0.408 0.000 1.412 647 R CA -0.951 54.881 56.100 -0.447 0.000 1.492 647 R CB 0.040 30.064 30.300 -0.461 0.000 1.441 647 R HN -0.102 nan 8.270 nan 0.000 0.768 648 P HA -0.126 nan 4.420 nan 0.000 0.220 648 P C 0.626 177.823 177.300 -0.172 0.000 1.152 648 P CA 0.797 63.773 63.100 -0.206 0.000 0.812 648 P CB 0.234 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 -0.367 0.000 0.915 649 Q HN 0.423 nan 8.270 nan 0.000 0.440 650 Y N 0.792 121.063 120.300 -0.048 0.000 2.883 650 Y HA 0.515 5.065 4.550 0.000 0.000 0.385 650 Y C -0.317 175.623 175.900 0.066 0.000 1.067 650 Y CA -0.904 57.205 58.100 0.015 0.000 1.682 650 Y CB 0.487 38.945 38.460 -0.004 0.000 1.606 650 Y HN 0.062 nan 8.280 nan 0.000 0.508 651 L N 1.564 122.904 121.223 0.195 0.000 3.992 651 L HA 0.140 4.480 4.340 0.000 0.000 0.266 651 L C -1.142 175.792 176.870 0.107 0.000 1.014 651 L CA -0.272 54.674 54.840 0.176 0.000 1.217 651 L CB 1.593 43.784 42.059 0.220 0.000 1.997 651 L HN 0.187 nan 8.230 nan 0.000 0.604 652 T N 2.861 117.472 114.554 0.096 0.000 2.812 652 T HA 0.702 5.052 4.350 0.000 0.000 0.282 652 T C -0.518 174.224 174.700 0.070 0.000 0.990 652 T CA -0.501 61.638 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 3.720 124.328 120.570 0.063 0.000 2.328 653 I HA 0.326 4.496 4.170 0.000 0.000 0.287 653 I C -0.339 175.812 176.117 0.057 0.000 1.012 653 I CA -0.681 60.657 61.300 0.062 0.000 1.195 653 I CB 1.109 39.144 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 0.373 5.013 4.640 0.000 0.000 0.224 654 D C -0.182 176.164 176.300 0.078 0.000 1.093 654 D CA -0.390 53.645 54.000 0.059 0.000 0.850 654 D CB 1.918 42.745 40.800 0.044 0.000 1.046 654 D HN 0.181 nan 8.370 nan 0.000 0.507 655 L N 1.419 122.707 121.223 0.108 0.000 2.468 655 L HA 0.365 4.705 4.340 0.000 0.000 0.254 655 L C 0.667 177.617 176.870 0.134 0.000 1.171 655 L CA -0.073 54.873 54.840 0.176 0.000 0.809 655 L CB 0.429 42.661 42.059 0.288 0.000 1.155 655 L HN 0.329 nan 8.230 nan 0.000 0.473 656 E N 0.477 120.743 120.200 0.110 0.000 2.307 656 E HA 0.418 4.768 4.350 0.000 0.000 0.280 656 E C -2.784 173.614 176.600 -0.338 0.000 0.900 656 E CA -1.695 54.675 56.400 -0.051 0.000 0.790 656 E CB 2.317 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 0.914 32.375 31.700 -0.398 0.000 1.038 658 I N 0.926 121.276 120.570 -0.366 0.000 2.545 658 I HA 0.237 4.407 4.170 0.000 0.000 0.292 658 I C 0.117 176.165 176.117 -0.115 0.000 1.040 658 I CA -0.854 60.335 61.300 -0.185 0.000 1.068 658 I CB 1.624 39.535 38.000 -0.148 0.000 1.251 658 I HN 0.338 nan 8.210 nan 0.000 0.424 659 S N 5.208 120.863 115.700 -0.076 0.000 2.568 659 S HA 0.219 4.689 4.470 0.000 0.000 0.282 659 S C -0.014 174.562 174.600 -0.040 0.000 1.338 659 S CA -0.498 57.673 58.200 -0.049 0.000 1.045 659 S CB 0.484 63.662 63.200 -0.038 0.000 0.873 659 S HN 0.601 nan 8.310 nan 0.000 0.516 660 Q N 1.213 120.993 119.800 -0.034 0.000 2.443 660 Q HA 0.432 4.772 4.340 0.000 0.000 0.232 660 Q C -0.690 175.297 176.000 -0.021 0.000 1.026 660 Q CA -0.535 55.246 55.803 -0.037 0.000 0.924 660 Q CB 0.408 29.110 28.738 -0.061 0.000 1.256 660 Q HN 0.620 nan 8.270 nan 0.000 0.519 661 L N 1.978 123.193 121.223 -0.013 0.000 2.342 661 L HA 0.411 4.751 4.340 0.000 0.000 0.271 661 L C -0.838 176.059 176.870 0.044 0.000 1.008 661 L CA -0.241 54.607 54.840 0.013 0.000 0.818 661 L CB 1.456 43.525 42.059 0.017 0.000 1.296 661 L HN 1.047 nan 8.230 nan 0.000 0.427 662 E N 2.953 123.194 120.200 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 -0.287 29.511 29.700 0.163 0.000 0.297 662 E HN 0.459 nan 8.360 nan 0.000 0.365 663 H N 3.313 122.420 119.070 0.061 0.000 2.716 663 H HA 0.339 4.895 4.556 0.000 0.000 0.260 663 H C -1.080 174.326 175.328 0.130 0.000 1.280 663 H CA -0.192 55.901 56.048 0.075 0.000 1.506 663 H CB 0.097 29.886 29.762 0.044 0.000 1.514 663 H HN 0.493 nan 8.280 nan 0.000 0.502 664 H N 3.499 122.555 119.070 -0.023 0.000 5.098 664 H HA 0.155 4.711 4.556 0.000 0.000 0.765 664 H C -1.160 173.969 175.328 -0.332 0.000 1.956 664 H CA -0.149 55.771 56.048 -0.214 0.000 1.594 664 H CB 0.021 29.627 29.762 -0.261 0.000 3.640 664 H HN 0.874 nan 8.280 nan 0.000 0.592 665 H N 0.000 119.007 119.070 -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