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 3no8_1_A DATA FIRST_RESID 370 DATA SEQUENCE KECSINRFQQ VESRWGYSGT SDRIRFSVNK RIFVVGFGLY GSIHGPTDYQ DATA SEQUENCE VNIQIIHTDS NTVLGQNDTG FSCDGSASTF RVMFKEPVEV LPNVNYTACA DATA SEQUENCE TLKGPDSHYG TKGMRKVTHE SPTTGAKTCF TFCYAAGNNN GTSVEDGQIP DATA SEQUENCE EVIFYTE 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 370 K HA 0.000 nan 4.320 nan 0.000 0.191 370 K C 0.000 176.296 176.600 -0.507 0.000 0.988 370 K CA 0.000 56.219 56.287 -0.112 0.000 0.838 370 K CB 0.000 32.554 32.500 0.090 0.000 1.064 371 E N 1.368 121.153 120.200 -0.692 0.000 2.265 371 E HA 0.349 4.749 4.350 0.083 0.000 0.272 371 E C -0.321 175.854 176.600 -0.708 0.000 1.067 371 E CA -0.222 55.529 56.400 -1.082 0.000 0.900 371 E CB 0.228 29.550 29.700 -0.629 0.000 1.017 371 E HN 0.553 nan 8.360 nan 0.000 0.431 372 C N 3.014 121.759 119.300 -0.925 0.000 2.407 372 C HA 0.780 5.289 4.460 0.083 0.000 0.366 372 C C -0.085 174.390 174.990 -0.858 0.000 1.213 372 C CA -0.670 57.808 59.018 -0.900 0.000 2.011 372 C CB 1.079 27.983 27.740 -1.392 0.000 2.306 372 C HN 0.842 nan 8.230 nan 0.000 0.527 373 S N -0.116 115.285 115.700 -0.497 0.000 2.570 373 S HA 0.820 5.340 4.470 0.083 0.000 0.270 373 S C -1.369 173.266 174.600 0.058 0.000 1.149 373 S CA -0.544 57.553 58.200 -0.171 0.000 0.837 373 S CB 1.280 64.396 63.200 -0.140 0.000 1.124 373 S HN 0.821 nan 8.310 nan 0.000 0.465 374 I N 1.628 122.238 120.570 0.067 0.000 2.722 374 I HA 0.558 4.778 4.170 0.083 0.000 0.295 374 I C -1.700 174.333 176.117 -0.140 0.000 1.161 374 I CA -0.457 60.824 61.300 -0.032 0.000 1.032 374 I CB 2.087 39.975 38.000 -0.186 0.000 1.244 374 I HN 0.845 nan 8.210 nan 0.000 0.421 375 N N 6.002 124.625 118.700 -0.128 0.000 2.314 375 N HA 0.373 5.163 4.740 0.083 0.000 0.294 375 N C -0.088 175.288 175.510 -0.224 0.000 1.029 375 N CA -0.645 52.303 53.050 -0.170 0.000 0.845 375 N CB 1.917 40.348 38.487 -0.092 0.000 1.321 375 N HN 0.736 nan 8.380 nan 0.000 0.481 376 R N 2.057 122.285 120.500 -0.453 0.000 2.334 376 R HA 0.202 4.592 4.340 0.083 0.000 0.216 376 R C -0.576 175.348 176.300 -0.627 0.000 0.905 376 R CA 0.077 55.798 56.100 -0.632 0.000 1.064 376 R CB -0.114 29.426 30.300 -1.267 0.000 1.046 376 R HN 0.176 nan 8.270 nan 0.000 0.508 377 F N 0.981 120.853 119.950 -0.129 0.000 2.492 377 F HA 0.390 4.979 4.527 0.102 0.000 0.327 377 F C 1.214 176.989 175.800 -0.041 0.000 1.079 377 F CA -0.982 56.980 58.000 -0.064 0.000 0.967 377 F CB 2.170 41.168 39.000 -0.003 0.000 1.169 377 F HN -0.179 nan 8.300 nan 0.000 0.472 378 Q N 0.313 120.220 119.800 0.178 0.000 2.281 378 Q HA 0.161 4.551 4.340 0.083 0.000 0.215 378 Q C -0.231 175.796 176.000 0.045 0.000 0.867 378 Q CA 0.090 55.940 55.803 0.078 0.000 0.940 378 Q CB 1.439 30.209 28.738 0.053 0.000 1.111 378 Q HN 0.685 nan 8.270 nan 0.000 0.513 379 Q N -0.094 119.727 119.800 0.035 0.000 2.472 379 Q HA 0.429 4.819 4.340 0.083 0.000 0.281 379 Q C -1.959 173.941 176.000 -0.166 0.000 0.997 379 Q CA -0.523 55.249 55.803 -0.053 0.000 0.828 379 Q CB 2.369 31.073 28.738 -0.056 0.000 1.443 379 Q HN -0.021 nan 8.270 nan 0.000 0.390 380 V N 2.371 122.146 119.914 -0.232 0.000 2.487 380 V HA 0.507 4.677 4.120 0.083 0.000 0.298 380 V C -0.604 175.233 176.094 -0.428 0.000 1.028 380 V CA -0.559 61.489 62.300 -0.418 0.000 0.860 380 V CB 1.683 33.292 31.823 -0.356 0.000 0.991 380 V HN 0.787 nan 8.190 nan 0.000 0.427 381 E N 1.690 121.466 120.200 -0.707 0.000 2.316 381 E HA 0.747 5.147 4.350 0.083 0.000 0.258 381 E C -0.975 175.272 176.600 -0.589 0.000 0.952 381 E CA -0.742 55.273 56.400 -0.642 0.000 0.818 381 E CB 2.272 31.505 29.700 -0.778 0.000 1.260 381 E HN 0.679 nan 8.360 nan 0.000 0.416 382 S N 0.389 115.943 115.700 -0.244 0.000 2.566 382 S HA 0.630 5.150 4.470 0.083 0.000 0.298 382 S C -0.604 174.147 174.600 0.252 0.000 1.083 382 S CA -1.039 57.153 58.200 -0.013 0.000 0.978 382 S CB 1.618 64.776 63.200 -0.070 0.000 1.073 382 S HN 0.519 nan 8.310 nan 0.000 0.491 383 R N 0.464 121.171 120.500 0.345 0.000 2.836 383 R HA 0.529 4.919 4.340 0.083 0.000 0.269 383 R C -1.857 174.622 176.300 0.299 0.000 1.010 383 R CA -0.940 55.316 56.100 0.261 0.000 0.930 383 R CB 1.531 31.857 30.300 0.044 0.000 1.218 383 R HN 0.690 nan 8.270 nan 0.000 0.473 384 W N 1.335 122.609 121.300 -0.045 0.000 2.702 384 W HA 0.585 5.263 4.660 0.030 0.000 0.331 384 W C -1.154 175.115 176.519 -0.417 0.000 1.049 384 W CA -0.717 56.464 57.345 -0.273 0.000 1.230 384 W CB 2.529 31.860 29.460 -0.215 0.000 1.408 384 W HN 0.935 nan 8.180 nan 0.000 0.492 385 G N 3.039 111.429 108.800 -0.683 0.000 2.432 385 G HA2 0.647 4.656 3.960 0.083 0.000 0.331 385 G HA3 0.647 4.656 3.960 0.083 0.000 0.331 385 G C -2.499 171.891 174.900 -0.850 0.000 1.170 385 G CA -0.406 44.342 45.100 -0.587 0.000 0.943 385 G HN 0.411 nan 8.290 nan 0.000 0.483 386 Y N -0.086 120.213 120.300 -0.002 0.000 2.391 386 Y HA 0.503 5.115 4.550 0.103 0.000 0.341 386 Y C 0.660 176.565 175.900 0.008 0.000 0.965 386 Y CA -0.874 57.246 58.100 0.034 0.000 1.067 386 Y CB 2.925 41.466 38.460 0.135 0.000 1.199 386 Y HN 0.429 nan 8.280 nan 0.000 0.450 387 S N 0.880 116.648 115.700 0.113 0.000 2.960 387 S HA 0.398 4.918 4.470 0.083 0.000 0.256 387 S C 1.168 175.809 174.600 0.069 0.000 1.017 387 S CA 0.196 58.432 58.200 0.061 0.000 1.144 387 S CB 0.797 63.995 63.200 -0.003 0.000 1.109 387 S HN 1.183 nan 8.310 nan 0.000 0.638 388 G N 1.347 110.213 108.800 0.109 0.000 2.255 388 G HA2 -0.186 3.823 3.960 0.083 0.000 0.196 388 G HA3 -0.186 3.823 3.960 0.083 0.000 0.196 388 G C 0.090 175.045 174.900 0.093 0.000 0.998 388 G CA -0.163 44.992 45.100 0.091 0.000 0.656 388 G HN 0.412 nan 8.290 nan 0.000 0.490 389 T N 2.509 117.120 114.554 0.096 0.000 2.845 389 T HA 0.549 4.949 4.350 0.083 0.000 0.288 389 T C 0.789 175.573 174.700 0.140 0.000 0.980 389 T CA 0.473 62.627 62.100 0.090 0.000 1.071 389 T CB 1.440 70.338 68.868 0.050 0.000 0.941 389 T HN 1.044 nan 8.240 nan 0.000 0.487 390 S N 3.386 119.162 115.700 0.125 0.000 2.549 390 S HA 0.099 4.618 4.470 0.083 0.000 0.286 390 S C -0.206 174.495 174.600 0.169 0.000 1.314 390 S CA -0.840 57.448 58.200 0.147 0.000 1.062 390 S CB 0.342 63.614 63.200 0.120 0.000 0.865 390 S HN 0.574 nan 8.310 nan 0.000 0.498 391 D N 2.549 123.080 120.400 0.218 0.000 2.351 391 D HA 0.282 4.971 4.640 0.083 0.000 0.251 391 D C 0.131 176.509 176.300 0.129 0.000 1.137 391 D CA 0.237 54.368 54.000 0.219 0.000 0.879 391 D CB 0.700 41.670 40.800 0.284 0.000 1.181 391 D HN 0.550 nan 8.370 nan 0.000 0.448 392 R N 1.537 122.095 120.500 0.097 0.000 2.686 392 R HA 0.677 5.066 4.340 0.083 0.000 0.283 392 R C -0.920 175.409 176.300 0.048 0.000 0.978 392 R CA -0.938 55.199 56.100 0.062 0.000 0.897 392 R CB 2.158 32.483 30.300 0.042 0.000 1.192 392 R HN 0.299 nan 8.270 nan 0.000 0.457 393 I N 0.916 121.536 120.570 0.084 0.000 2.656 393 I HA 0.359 4.579 4.170 0.083 0.000 0.292 393 I C -0.890 175.379 176.117 0.252 0.000 1.144 393 I CA -0.694 60.691 61.300 0.143 0.000 1.038 393 I CB 1.994 40.084 38.000 0.149 0.000 1.244 393 I HN 0.506 nan 8.210 nan 0.000 0.420 394 R N 6.162 126.800 120.500 0.231 0.000 2.500 394 R HA 0.768 5.158 4.340 0.083 0.000 0.275 394 R C -1.262 175.260 176.300 0.370 0.000 1.051 394 R CA -0.386 55.852 56.100 0.229 0.000 1.088 394 R CB 1.145 31.492 30.300 0.078 0.000 1.063 394 R HN 0.584 nan 8.270 nan 0.000 0.511 395 F N -1.834 118.163 119.950 0.079 0.000 2.668 395 F HA 0.634 5.211 4.527 0.083 0.000 0.309 395 F C -1.101 174.683 175.800 -0.026 0.000 1.117 395 F CA -1.011 56.941 58.000 -0.079 0.000 0.951 395 F CB 1.639 40.503 39.000 -0.227 0.000 1.323 395 F HN 0.518 nan 8.300 nan 0.000 0.451 396 S N 0.859 116.503 115.700 -0.093 0.000 2.595 396 S HA 0.902 5.422 4.470 0.083 0.000 0.281 396 S C -1.657 172.862 174.600 -0.135 0.000 1.117 396 S CA -0.730 57.392 58.200 -0.130 0.000 0.873 396 S CB 1.683 64.796 63.200 -0.145 0.000 1.108 396 S HN 0.892 nan 8.310 nan 0.000 0.477 397 V N 2.451 122.247 119.914 -0.197 0.000 2.864 397 V HA 0.504 4.674 4.120 0.083 0.000 0.314 397 V C 0.781 176.734 176.094 -0.234 0.000 1.073 397 V CA -0.877 61.192 62.300 -0.386 0.000 0.956 397 V CB 1.858 33.331 31.823 -0.584 0.000 1.023 397 V HN 1.062 nan 8.190 nan 0.000 0.435 398 N N 0.837 119.406 118.700 -0.219 0.000 2.336 398 N HA 0.130 4.920 4.740 0.083 0.000 0.189 398 N C -0.025 175.420 175.510 -0.108 0.000 1.113 398 N CA 0.479 53.453 53.050 -0.128 0.000 0.858 398 N CB 0.382 38.815 38.487 -0.089 0.000 0.970 398 N HN 0.795 nan 8.380 nan 0.000 0.471 399 K N 0.508 120.822 120.400 -0.144 0.000 2.532 399 K HA 0.476 4.846 4.320 0.083 0.000 0.265 399 K C -0.883 175.642 176.600 -0.125 0.000 0.948 399 K CA -0.910 55.320 56.287 -0.096 0.000 0.842 399 K CB 1.306 33.776 32.500 -0.050 0.000 1.392 399 K HN 0.213 nan 8.250 nan 0.000 0.436 400 R N 1.555 122.005 120.500 -0.083 0.000 2.401 400 R HA 0.512 4.902 4.340 0.083 0.000 0.299 400 R C 0.176 176.416 176.300 -0.099 0.000 1.064 400 R CA 0.136 56.164 56.100 -0.119 0.000 1.000 400 R CB -0.448 29.801 30.300 -0.086 0.000 0.973 400 R HN 0.761 nan 8.270 nan 0.000 0.438 401 I N 0.123 120.577 120.570 -0.194 0.000 3.174 401 I HA 0.533 4.753 4.170 0.083 0.000 0.313 401 I C -1.397 174.555 176.117 -0.274 0.000 1.155 401 I CA -1.273 60.002 61.300 -0.041 0.000 0.977 401 I CB 2.068 40.090 38.000 0.038 0.000 1.248 401 I HN 0.353 nan 8.210 nan 0.000 0.453 402 F N 2.694 122.736 119.950 0.152 0.000 2.427 402 F HA 0.542 5.119 4.527 0.083 0.000 0.348 402 F C -0.098 175.824 175.800 0.205 0.000 1.125 402 F CA -0.908 57.157 58.000 0.108 0.000 0.989 402 F CB 1.917 40.955 39.000 0.064 0.000 1.165 402 F HN 0.106 nan 8.300 nan 0.000 0.442 403 V N 4.651 124.699 119.914 0.223 0.000 2.461 403 V HA 0.112 4.282 4.120 0.083 0.000 0.275 403 V C 0.704 176.928 176.094 0.218 0.000 1.047 403 V CA -0.216 62.234 62.300 0.250 0.000 0.955 403 V CB 1.312 33.226 31.823 0.152 0.000 0.988 403 V HN 0.748 nan 8.190 nan 0.000 0.471 404 V N 1.671 121.750 119.914 0.275 0.000 3.645 404 V HA 0.787 4.957 4.120 0.083 0.000 0.275 404 V C 0.671 176.910 176.094 0.241 0.000 1.356 404 V CA 0.856 63.309 62.300 0.254 0.000 1.051 404 V CB 0.013 31.984 31.823 0.246 0.000 0.828 404 V HN 1.016 nan 8.190 nan 0.000 0.441 405 G N -0.342 108.537 108.800 0.132 0.000 2.340 405 G HA2 0.532 4.541 3.960 0.083 0.000 0.299 405 G HA3 0.532 4.541 3.960 0.083 0.000 0.299 405 G C -1.946 172.789 174.900 -0.274 0.000 1.291 405 G CA -0.614 44.355 45.100 -0.219 0.000 0.841 405 G HN 0.059 nan 8.290 nan 0.000 0.500 406 F N -0.201 119.703 119.950 -0.078 0.000 2.579 406 F HA 0.773 5.352 4.527 0.086 0.000 0.324 406 F C 0.808 176.504 175.800 -0.173 0.000 1.058 406 F CA -0.878 57.064 58.000 -0.096 0.000 0.944 406 F CB 2.096 41.036 39.000 -0.101 0.000 1.245 406 F HN 0.692 nan 8.300 nan 0.000 0.477 407 G N 1.626 110.435 108.800 0.014 0.000 2.343 407 G HA2 0.660 4.670 3.960 0.083 0.000 0.319 407 G HA3 0.660 4.670 3.960 0.083 0.000 0.319 407 G C -1.338 173.419 174.900 -0.238 0.000 1.126 407 G CA -0.523 44.480 45.100 -0.162 0.000 0.889 407 G HN 0.510 nan 8.290 nan 0.000 0.457 408 L N 1.120 122.144 121.223 -0.332 0.000 2.354 408 L HA 0.416 4.806 4.340 0.083 0.000 0.269 408 L C -0.701 176.028 176.870 -0.235 0.000 1.005 408 L CA -1.235 53.406 54.840 -0.332 0.000 0.819 408 L CB 2.004 43.859 42.059 -0.340 0.000 1.311 408 L HN 0.418 nan 8.230 nan 0.000 0.423 409 Y N 0.528 120.846 120.300 0.030 0.000 2.397 409 Y HA 0.399 5.012 4.550 0.105 0.000 0.335 409 Y C 0.951 177.044 175.900 0.321 0.000 1.213 409 Y CA 0.224 58.430 58.100 0.177 0.000 1.391 409 Y CB 0.948 39.480 38.460 0.120 0.000 1.293 409 Y HN 0.599 nan 8.280 nan 0.000 0.557 410 G N 0.392 109.623 108.800 0.719 0.000 2.753 410 G HA2 0.478 4.488 3.960 0.083 0.000 0.285 410 G HA3 0.478 4.488 3.960 0.083 0.000 0.285 410 G C -0.690 174.531 174.900 0.535 0.000 1.344 410 G CA -0.827 44.602 45.100 0.550 0.000 1.050 410 G HN 0.685 nan 8.290 nan 0.000 0.532 411 S N -1.088 114.868 115.700 0.427 0.000 2.589 411 S HA 0.112 4.631 4.470 0.083 0.000 0.265 411 S C 1.288 175.951 174.600 0.104 0.000 1.342 411 S CA -0.307 58.056 58.200 0.272 0.000 1.005 411 S CB 1.245 64.515 63.200 0.116 0.000 0.909 411 S HN 0.476 nan 8.310 nan 0.000 0.555 412 I N 0.819 121.300 120.570 -0.150 0.000 2.277 412 I HA 0.045 4.265 4.170 0.083 0.000 0.243 412 I C 0.624 176.575 176.117 -0.275 0.000 1.094 412 I CA 1.260 62.313 61.300 -0.412 0.000 1.393 412 I CB -0.377 37.285 38.000 -0.564 0.000 1.078 412 I HN 0.676 nan 8.210 nan 0.000 0.417 413 H N -0.688 118.399 119.070 0.028 0.000 2.710 413 H HA 0.773 5.384 4.556 0.092 0.000 0.361 413 H C 0.002 175.346 175.328 0.026 0.000 1.175 413 H CA -0.542 55.526 56.048 0.034 0.000 1.206 413 H CB 1.104 30.873 29.762 0.012 0.000 1.750 413 H HN 0.156 nan 8.280 nan 0.000 0.553 414 G N 0.540 109.443 108.800 0.172 0.000 2.682 414 G HA2 0.487 4.497 3.960 0.083 0.000 0.290 414 G HA3 0.487 4.497 3.960 0.083 0.000 0.290 414 G C -2.620 172.314 174.900 0.058 0.000 1.425 414 G CA -1.181 43.969 45.100 0.084 0.000 0.807 414 G HN 0.431 nan 8.290 nan 0.000 0.482 415 P HA 0.696 nan 4.420 nan 0.000 0.281 415 P C -0.518 176.761 177.300 -0.034 0.000 1.249 415 P CA -0.291 62.814 63.100 0.008 0.000 0.810 415 P CB 1.886 33.591 31.700 0.009 0.000 1.008 416 T N -0.543 113.963 114.554 -0.080 0.000 2.677 416 T HA 0.528 4.928 4.350 0.083 0.000 0.305 416 T C -2.238 172.312 174.700 -0.250 0.000 1.569 416 T CA -0.490 61.513 62.100 -0.162 0.000 0.984 416 T CB 1.184 69.942 68.868 -0.182 0.000 1.629 416 T HN 0.736 nan 8.240 nan 0.000 0.494 417 D N -0.431 119.742 120.400 -0.380 0.000 2.677 417 D HA 0.504 5.194 4.640 0.083 0.000 0.298 417 D C -1.773 174.106 176.300 -0.702 0.000 1.250 417 D CA -0.386 53.344 54.000 -0.450 0.000 0.888 417 D CB 0.561 41.207 40.800 -0.256 0.000 1.397 417 D HN 0.572 nan 8.370 nan 0.000 0.461 418 Y N -0.735 119.245 120.300 -0.534 0.000 2.512 418 Y HA 0.391 4.986 4.550 0.075 0.000 0.348 418 Y C 0.166 175.904 175.900 -0.270 0.000 0.990 418 Y CA -0.903 56.930 58.100 -0.445 0.000 1.033 418 Y CB 2.277 40.325 38.460 -0.688 0.000 1.259 418 Y HN 0.104 nan 8.280 nan 0.000 0.461 419 Q N 1.542 121.337 119.800 -0.008 0.000 2.259 419 Q HA 0.690 5.080 4.340 0.083 0.000 0.246 419 Q C -1.293 174.745 176.000 0.063 0.000 0.920 419 Q CA -0.810 55.007 55.803 0.023 0.000 0.895 419 Q CB 2.246 30.994 28.738 0.016 0.000 1.220 419 Q HN 0.418 nan 8.270 nan 0.000 0.439 420 V N 2.044 122.004 119.914 0.078 0.000 2.711 420 V HA 0.200 4.370 4.120 0.083 0.000 0.304 420 V C -1.040 175.100 176.094 0.077 0.000 1.097 420 V CA -0.955 61.399 62.300 0.090 0.000 0.906 420 V CB 2.117 34.035 31.823 0.157 0.000 1.015 420 V HN 0.719 nan 8.190 nan 0.000 0.427 421 N N 4.572 123.321 118.700 0.082 0.000 2.437 421 N HA 0.600 5.390 4.740 0.083 0.000 0.259 421 N C -0.614 174.967 175.510 0.119 0.000 0.983 421 N CA -0.506 52.598 53.050 0.089 0.000 0.937 421 N CB 0.988 39.533 38.487 0.096 0.000 1.122 421 N HN 0.771 nan 8.380 nan 0.000 0.499 422 I N -0.166 120.461 120.570 0.094 0.000 2.460 422 I HA 0.576 4.796 4.170 0.083 0.000 0.298 422 I C -0.787 175.542 176.117 0.353 0.000 0.989 422 I CA -0.732 60.670 61.300 0.170 0.000 1.173 422 I CB 1.679 39.597 38.000 -0.136 0.000 1.338 422 I HN 0.419 nan 8.210 nan 0.000 0.456 423 Q N 5.394 125.535 119.800 0.568 0.000 2.418 423 Q HA 0.653 5.043 4.340 0.083 0.000 0.282 423 Q C -1.438 174.939 176.000 0.629 0.000 1.044 423 Q CA -0.771 55.377 55.803 0.575 0.000 0.813 423 Q CB 3.405 32.343 28.738 0.334 0.000 1.428 423 Q HN 0.647 nan 8.270 nan 0.000 0.402 424 I N 2.174 122.961 120.570 0.361 0.000 2.436 424 I HA 0.509 4.729 4.170 0.083 0.000 0.289 424 I C -0.846 175.391 176.117 0.199 0.000 1.010 424 I CA -0.662 60.814 61.300 0.294 0.000 1.098 424 I CB 1.430 39.476 38.000 0.077 0.000 1.266 424 I HN 0.417 nan 8.210 nan 0.000 0.434 425 I N 4.682 125.392 120.570 0.234 0.000 2.569 425 I HA 0.255 4.475 4.170 0.083 0.000 0.296 425 I C 0.069 176.322 176.117 0.226 0.000 1.028 425 I CA -0.715 60.697 61.300 0.187 0.000 1.082 425 I CB 1.955 40.038 38.000 0.138 0.000 1.264 425 I HN 0.575 nan 8.210 nan 0.000 0.429 426 H N 5.040 124.157 119.070 0.079 0.000 2.955 426 H HA 0.067 4.673 4.556 0.083 0.000 0.290 426 H C 0.417 175.684 175.328 -0.103 0.000 1.047 426 H CA 0.067 56.088 56.048 -0.045 0.000 1.484 426 H CB 1.132 30.868 29.762 -0.044 0.000 1.501 426 H HN 0.692 nan 8.280 nan 0.000 0.521 427 T N 3.865 118.172 114.554 -0.412 0.000 2.746 427 T HA -0.145 4.255 4.350 0.083 0.000 0.267 427 T C 1.205 175.667 174.700 -0.396 0.000 1.039 427 T CA 1.381 63.286 62.100 -0.324 0.000 1.142 427 T CB -0.027 68.683 68.868 -0.263 0.000 0.866 427 T HN 0.634 nan 8.240 nan 0.000 0.444 428 D N 1.203 121.204 120.400 -0.665 0.000 2.144 428 D HA -0.049 4.641 4.640 0.083 0.000 0.199 428 D C 2.336 178.457 176.300 -0.298 0.000 0.984 428 D CA 1.454 55.189 54.000 -0.441 0.000 0.834 428 D CB -0.222 40.323 40.800 -0.426 0.000 0.955 428 D HN 0.534 nan 8.370 nan 0.000 0.465 429 S N -1.077 114.428 115.700 -0.324 0.000 2.523 429 S HA 0.038 4.558 4.470 0.083 0.000 0.217 429 S C 0.520 175.083 174.600 -0.063 0.000 0.996 429 S CA -0.352 57.780 58.200 -0.113 0.000 0.921 429 S CB 0.131 63.334 63.200 0.005 0.000 0.829 429 S HN 0.065 nan 8.310 nan 0.000 0.495 430 N N 1.778 120.425 118.700 -0.087 0.000 2.727 430 N HA -0.112 4.678 4.740 0.083 0.000 0.249 430 N C -1.075 174.448 175.510 0.022 0.000 1.048 430 N CA 1.268 54.303 53.050 -0.025 0.000 0.714 430 N CB -1.773 36.704 38.487 -0.017 0.000 0.959 430 N HN 0.511 nan 8.380 nan 0.000 0.544 431 T N 0.194 114.780 114.554 0.052 0.000 2.795 431 T HA 0.402 4.802 4.350 0.083 0.000 0.282 431 T C 0.797 175.556 174.700 0.099 0.000 0.980 431 T CA -0.529 61.618 62.100 0.078 0.000 1.012 431 T CB 2.390 71.317 68.868 0.098 0.000 0.936 431 T HN -0.074 nan 8.240 nan 0.000 0.457 432 V N 5.189 125.153 119.914 0.084 0.000 2.508 432 V HA 0.139 4.309 4.120 0.083 0.000 0.281 432 V C 1.213 177.348 176.094 0.069 0.000 1.041 432 V CA 0.085 62.439 62.300 0.090 0.000 1.016 432 V CB 0.551 32.425 31.823 0.086 0.000 0.984 432 V HN 0.825 nan 8.190 nan 0.000 0.478 433 L N 3.737 124.994 121.223 0.056 0.000 2.357 433 L HA 0.439 4.829 4.340 0.083 0.000 0.211 433 L C 1.065 177.901 176.870 -0.057 0.000 1.075 433 L CA 0.779 55.619 54.840 -0.001 0.000 0.830 433 L CB 0.047 42.098 42.059 -0.014 0.000 0.996 433 L HN 0.784 nan 8.230 nan 0.000 0.467 434 G N 0.298 109.050 108.800 -0.080 0.000 2.733 434 G HA2 0.591 4.600 3.960 0.083 0.000 0.297 434 G HA3 0.591 4.600 3.960 0.083 0.000 0.297 434 G C -1.722 173.228 174.900 0.084 0.000 1.422 434 G CA -0.250 44.769 45.100 -0.134 0.000 0.942 434 G HN 0.065 nan 8.290 nan 0.000 0.510 435 Q N 0.196 120.139 119.800 0.238 0.000 2.438 435 Q HA 0.630 5.020 4.340 0.083 0.000 0.272 435 Q C -2.149 174.011 176.000 0.266 0.000 0.994 435 Q CA -1.165 54.829 55.803 0.317 0.000 0.887 435 Q CB 2.377 31.232 28.738 0.195 0.000 1.432 435 Q HN 0.408 nan 8.270 nan 0.000 0.392 436 N N 1.319 120.140 118.700 0.201 0.000 2.503 436 N HA 0.244 5.034 4.740 0.083 0.000 0.287 436 N C -1.999 173.542 175.510 0.051 0.000 1.096 436 N CA -0.312 52.795 53.050 0.095 0.000 0.936 436 N CB 1.997 40.505 38.487 0.035 0.000 1.570 436 N HN 0.639 nan 8.380 nan 0.000 0.504 437 D N 1.737 122.170 120.400 0.055 0.000 2.339 437 D HA 0.300 4.990 4.640 0.083 0.000 0.241 437 D C -0.110 176.212 176.300 0.037 0.000 1.183 437 D CA 0.474 54.503 54.000 0.048 0.000 0.859 437 D CB 1.272 42.102 40.800 0.049 0.000 1.067 437 D HN 0.461 nan 8.370 nan 0.000 0.484 438 T N 0.593 115.169 114.554 0.037 0.000 2.565 438 T HA 0.783 5.183 4.350 0.083 0.000 0.253 438 T C -0.732 174.006 174.700 0.064 0.000 0.868 438 T CA -0.390 61.733 62.100 0.039 0.000 1.213 438 T CB 1.491 70.367 68.868 0.014 0.000 1.518 438 T HN 0.426 nan 8.240 nan 0.000 0.474 439 G N 0.085 108.945 108.800 0.100 0.000 2.523 439 G HA2 0.592 4.601 3.960 0.083 0.000 0.291 439 G HA3 0.592 4.601 3.960 0.083 0.000 0.291 439 G C -1.937 173.106 174.900 0.238 0.000 1.450 439 G CA -0.339 44.833 45.100 0.120 0.000 0.790 439 G HN 1.083 nan 8.290 nan 0.000 0.496 440 F N -0.602 119.368 119.950 0.035 0.000 2.678 440 F HA 0.849 5.422 4.527 0.077 0.000 0.308 440 F C -0.228 175.577 175.800 0.009 0.000 1.118 440 F CA -0.889 57.124 58.000 0.022 0.000 0.959 440 F CB 1.593 40.605 39.000 0.019 0.000 1.305 440 F HN 0.831 nan 8.300 nan 0.000 0.443 441 S N 0.906 116.628 115.700 0.035 0.000 2.664 441 S HA 0.944 5.464 4.470 0.083 0.000 0.304 441 S C -0.578 173.948 174.600 -0.124 0.000 1.099 441 S CA -0.233 57.904 58.200 -0.105 0.000 1.003 441 S CB 1.510 64.691 63.200 -0.033 0.000 1.092 441 S HN 1.778 nan 8.310 nan 0.000 0.525 442 C N -0.185 118.999 119.300 -0.193 0.000 3.312 442 C HA 0.748 5.257 4.460 0.083 0.000 0.332 442 C C -0.211 174.766 174.990 -0.022 0.000 1.340 442 C CA -0.366 58.491 59.018 -0.267 0.000 1.265 442 C CB 0.769 28.048 27.740 -0.768 0.000 1.563 442 C HN 0.962 nan 8.230 nan 0.000 0.471 443 D N -0.771 119.715 120.400 0.142 0.000 2.407 443 D HA 0.425 5.114 4.640 0.083 0.000 0.208 443 D C 1.499 177.920 176.300 0.202 0.000 1.083 443 D CA 0.884 54.989 54.000 0.175 0.000 0.844 443 D CB 0.217 41.141 40.800 0.207 0.000 0.967 443 D HN 2.099 nan 8.370 nan 0.000 0.506 444 G N 0.348 109.303 108.800 0.259 0.000 2.213 444 G HA2 -0.279 3.731 3.960 0.083 0.000 0.226 444 G HA3 -0.279 3.731 3.960 0.083 0.000 0.226 444 G C 0.538 175.686 174.900 0.413 0.000 0.992 444 G CA 0.246 45.526 45.100 0.301 0.000 0.632 444 G HN 0.853 nan 8.290 nan 0.000 0.511 445 S N 0.219 116.120 115.700 0.334 0.000 2.587 445 S HA 0.586 5.106 4.470 0.083 0.000 0.260 445 S C 1.499 176.101 174.600 0.004 0.000 1.353 445 S CA 0.734 59.044 58.200 0.184 0.000 0.995 445 S CB 1.650 64.928 63.200 0.129 0.000 0.912 445 S HN 1.784 nan 8.310 nan 0.000 0.568 446 A N 0.878 123.504 122.820 -0.323 0.000 2.278 446 A HA 0.367 4.737 4.320 0.083 0.000 0.212 446 A C 1.213 178.698 177.584 -0.164 0.000 1.213 446 A CA 0.093 51.754 52.037 -0.626 0.000 0.840 446 A CB -0.774 17.905 19.000 -0.535 0.000 0.866 446 A HN 0.825 nan 8.150 nan 0.000 0.489 447 S N 0.177 115.806 115.700 -0.119 0.000 2.617 447 S HA 0.385 4.905 4.470 0.083 0.000 0.259 447 S C 0.749 175.182 174.600 -0.279 0.000 1.301 447 S CA 0.420 58.486 58.200 -0.223 0.000 0.984 447 S CB 0.355 63.339 63.200 -0.361 0.000 0.954 447 S HN 0.717 nan 8.310 nan 0.000 0.572 448 T N 0.184 114.466 114.554 -0.454 0.000 2.925 448 T HA 0.693 5.093 4.350 0.083 0.000 0.285 448 T C -0.906 173.379 174.700 -0.691 0.000 1.021 448 T CA -0.614 61.218 62.100 -0.447 0.000 1.042 448 T CB 0.617 69.245 68.868 -0.400 0.000 1.037 448 T HN 0.370 nan 8.240 nan 0.000 0.481 449 F N 0.356 120.116 119.950 -0.316 0.000 2.507 449 F HA 0.519 5.093 4.527 0.078 0.000 0.325 449 F C 0.901 176.438 175.800 -0.439 0.000 1.116 449 F CA -1.252 56.535 58.000 -0.355 0.000 0.930 449 F CB 2.021 40.755 39.000 -0.443 0.000 1.146 449 F HN 0.361 nan 8.300 nan 0.000 0.447 450 R N 2.134 122.559 120.500 -0.124 0.000 2.389 450 R HA 0.562 4.952 4.340 0.083 0.000 0.295 450 R C -1.023 175.196 176.300 -0.134 0.000 1.075 450 R CA -0.505 55.519 56.100 -0.127 0.000 1.005 450 R CB 1.181 31.438 30.300 -0.073 0.000 0.987 450 R HN 0.534 nan 8.270 nan 0.000 0.452 451 V N 1.052 120.869 119.914 -0.163 0.000 2.577 451 V HA 0.520 4.690 4.120 0.083 0.000 0.303 451 V C -0.368 175.580 176.094 -0.243 0.000 1.042 451 V CA -1.106 61.106 62.300 -0.147 0.000 0.872 451 V CB 1.983 33.728 31.823 -0.131 0.000 0.998 451 V HN 0.541 nan 8.190 nan 0.000 0.423 452 M N 4.184 123.662 119.600 -0.203 0.000 2.404 452 M HA 0.614 5.144 4.480 0.083 0.000 0.338 452 M C -0.584 175.558 176.300 -0.264 0.000 1.150 452 M CA -0.533 54.648 55.300 -0.198 0.000 1.016 452 M CB 1.575 34.142 32.600 -0.055 0.000 1.672 452 M HN 0.667 nan 8.290 nan 0.000 0.448 453 F N 1.293 121.182 119.950 -0.101 0.000 2.403 453 F HA 0.229 4.806 4.527 0.084 0.000 0.320 453 F C 1.675 177.455 175.800 -0.032 0.000 1.176 453 F CA 0.071 58.027 58.000 -0.074 0.000 1.206 453 F CB 0.506 39.449 39.000 -0.094 0.000 1.235 453 F HN 0.555 nan 8.300 nan 0.000 0.565 454 K N 0.554 121.081 120.400 0.212 0.000 2.148 454 K HA 0.062 4.431 4.320 0.083 0.000 0.204 454 K C 0.571 177.224 176.600 0.089 0.000 1.050 454 K CA 1.362 57.714 56.287 0.109 0.000 0.942 454 K CB -0.030 32.524 32.500 0.090 0.000 0.724 454 K HN 0.709 nan 8.250 nan 0.000 0.446 455 E N 1.220 121.483 120.200 0.105 0.000 2.433 455 E HA 0.341 4.741 4.350 0.083 0.000 0.278 455 E C -2.995 173.639 176.600 0.057 0.000 0.976 455 E CA -2.229 54.205 56.400 0.056 0.000 0.793 455 E CB 0.661 30.377 29.700 0.027 0.000 1.311 455 E HN -0.196 nan 8.360 nan 0.000 0.460 456 P HA 0.286 nan 4.420 nan 0.000 0.264 456 P C -0.603 176.731 177.300 0.058 0.000 1.193 456 P CA -0.253 62.905 63.100 0.097 0.000 0.763 456 P CB 0.796 32.576 31.700 0.134 0.000 0.810 457 V N 3.405 123.290 119.914 -0.049 0.000 2.370 457 V HA 0.188 4.358 4.120 0.083 0.000 0.279 457 V C 0.602 176.585 176.094 -0.185 0.000 1.029 457 V CA -0.615 61.590 62.300 -0.158 0.000 0.870 457 V CB 0.948 32.558 31.823 -0.356 0.000 0.984 457 V HN 0.544 nan 8.190 nan 0.000 0.451 458 E N 4.310 124.354 120.200 -0.260 0.000 2.316 458 E HA 0.387 4.786 4.350 0.083 0.000 0.275 458 E C -1.223 175.074 176.600 -0.504 0.000 1.029 458 E CA -0.330 55.710 56.400 -0.600 0.000 0.871 458 E CB 1.419 30.792 29.700 -0.544 0.000 1.022 458 E HN 0.470 nan 8.360 nan 0.000 0.418 459 V N 6.703 126.283 119.914 -0.557 0.000 2.384 459 V HA 0.262 4.432 4.120 0.083 0.000 0.287 459 V C 0.076 175.990 176.094 -0.301 0.000 1.020 459 V CA -0.658 61.301 62.300 -0.567 0.000 0.850 459 V CB 1.219 32.697 31.823 -0.575 0.000 0.987 459 V HN 0.710 nan 8.190 nan 0.000 0.436 460 L N 6.956 128.134 121.223 -0.075 0.000 2.399 460 L HA 0.463 4.853 4.340 0.083 0.000 0.266 460 L C -2.176 174.689 176.870 -0.008 0.000 1.114 460 L CA -1.883 52.930 54.840 -0.045 0.000 0.804 460 L CB 1.374 43.423 42.059 -0.016 0.000 1.146 460 L HN 0.395 nan 8.230 nan 0.000 0.451 461 P HA 0.029 nan 4.420 nan 0.000 0.265 461 P C -0.361 176.905 177.300 -0.056 0.000 1.193 461 P CA 0.157 63.217 63.100 -0.065 0.000 0.765 461 P CB 0.255 31.917 31.700 -0.064 0.000 0.823 462 N N -1.065 117.592 118.700 -0.073 0.000 2.753 462 N HA -0.128 4.662 4.740 0.083 0.000 0.251 462 N C -0.630 174.815 175.510 -0.108 0.000 1.097 462 N CA 0.672 53.671 53.050 -0.084 0.000 0.786 462 N CB -1.672 36.773 38.487 -0.069 0.000 1.137 462 N HN 0.190 nan 8.380 nan 0.000 0.566 463 V N 1.167 121.007 119.914 -0.123 0.000 2.481 463 V HA 0.228 4.398 4.120 0.083 0.000 0.286 463 V C 0.858 176.630 176.094 -0.536 0.000 1.042 463 V CA -0.894 61.230 62.300 -0.293 0.000 0.928 463 V CB 2.042 33.668 31.823 -0.327 0.000 0.986 463 V HN 0.166 nan 8.190 nan 0.000 0.462 464 N N 3.029 121.422 118.700 -0.511 0.000 2.458 464 N HA 0.282 5.071 4.740 0.083 0.000 0.270 464 N C -1.607 173.475 175.510 -0.715 0.000 1.102 464 N CA -0.079 52.684 53.050 -0.478 0.000 0.967 464 N CB 0.717 39.032 38.487 -0.286 0.000 1.078 464 N HN 0.562 nan 8.380 nan 0.000 0.471 465 Y N 0.466 120.501 120.300 -0.442 0.000 2.562 465 Y HA 0.327 4.926 4.550 0.082 0.000 0.343 465 Y C 0.319 176.034 175.900 -0.308 0.000 1.025 465 Y CA -0.696 57.144 58.100 -0.434 0.000 1.082 465 Y CB 2.050 40.067 38.460 -0.738 0.000 1.264 465 Y HN 0.249 nan 8.280 nan 0.000 0.478 466 T N 1.964 116.580 114.554 0.103 0.000 2.786 466 T HA 0.686 5.086 4.350 0.083 0.000 0.283 466 T C -0.551 174.349 174.700 0.334 0.000 0.992 466 T CA -0.727 61.477 62.100 0.174 0.000 0.954 466 T CB 0.812 69.738 68.868 0.096 0.000 0.934 466 T HN 0.728 nan 8.240 nan 0.000 0.440 467 A N 2.299 125.361 122.820 0.403 0.000 2.301 467 A HA 0.643 5.013 4.320 0.083 0.000 0.298 467 A C -0.027 177.657 177.584 0.166 0.000 1.185 467 A CA -0.590 51.655 52.037 0.347 0.000 0.830 467 A CB 0.049 19.086 19.000 0.062 0.000 1.112 467 A HN 0.968 nan 8.150 nan 0.000 0.508 468 C N 1.743 121.197 119.300 0.256 0.000 2.498 468 C HA 0.878 5.388 4.460 0.083 0.000 0.316 468 C C 0.402 175.531 174.990 0.231 0.000 1.209 468 C CA -0.392 58.744 59.018 0.196 0.000 1.518 468 C CB 0.876 28.742 27.740 0.210 0.000 2.147 468 C HN 1.097 nan 8.230 nan 0.000 0.483 469 A N 1.953 124.859 122.820 0.143 0.000 2.385 469 A HA 0.741 5.111 4.320 0.083 0.000 0.290 469 A C -0.408 177.262 177.584 0.142 0.000 1.094 469 A CA -0.166 51.961 52.037 0.150 0.000 0.729 469 A CB 0.727 19.785 19.000 0.097 0.000 1.194 469 A HN 0.787 nan 8.150 nan 0.000 0.442 470 T N 3.771 118.404 114.554 0.131 0.000 2.801 470 T HA 0.488 4.888 4.350 0.083 0.000 0.306 470 T C -0.304 174.438 174.700 0.069 0.000 1.020 470 T CA -0.070 62.104 62.100 0.123 0.000 0.948 470 T CB -0.091 68.847 68.868 0.116 0.000 0.962 470 T HN 0.390 nan 8.240 nan 0.000 0.465 471 L N 3.637 124.856 121.223 -0.007 0.000 2.334 471 L HA 0.517 4.906 4.340 0.083 0.000 0.277 471 L C 0.182 177.012 176.870 -0.066 0.000 1.075 471 L CA -0.328 54.403 54.840 -0.181 0.000 0.804 471 L CB 0.651 42.253 42.059 -0.761 0.000 1.174 471 L HN 0.401 nan 8.230 nan 0.000 0.438 472 K N 1.956 122.378 120.400 0.037 0.000 2.559 472 K HA 0.836 5.205 4.320 0.083 0.000 0.249 472 K C -0.154 176.472 176.600 0.042 0.000 0.958 472 K CA -0.397 55.930 56.287 0.068 0.000 0.901 472 K CB 1.796 34.323 32.500 0.046 0.000 1.124 472 K HN 0.744 nan 8.250 nan 0.000 0.437 473 G N 2.143 110.964 108.800 0.034 0.000 2.315 473 G HA2 0.262 4.271 3.960 0.083 0.000 0.294 473 G HA3 0.262 4.271 3.960 0.083 0.000 0.294 473 G C -3.093 171.774 174.900 -0.055 0.000 1.300 473 G CA -0.924 44.020 45.100 -0.260 0.000 0.843 473 G HN 0.291 nan 8.290 nan 0.000 0.527 474 P HA 0.328 nan 4.420 nan 0.000 0.275 474 P C -0.795 176.680 177.300 0.291 0.000 1.266 474 P CA -0.213 62.883 63.100 -0.007 0.000 0.793 474 P CB 0.551 32.176 31.700 -0.125 0.000 1.074 475 D N -0.583 119.932 120.400 0.192 0.000 2.399 475 D HA 0.238 4.928 4.640 0.083 0.000 0.241 475 D C 0.621 177.077 176.300 0.260 0.000 1.133 475 D CA 0.487 54.615 54.000 0.212 0.000 0.890 475 D CB 0.271 41.096 40.800 0.042 0.000 1.201 475 D HN 0.332 nan 8.370 nan 0.000 0.432 476 S N 1.105 117.026 115.700 0.368 0.000 2.715 476 S HA 0.438 4.958 4.470 0.083 0.000 0.307 476 S C -0.074 174.621 174.600 0.158 0.000 1.119 476 S CA -0.931 57.476 58.200 0.346 0.000 0.937 476 S CB 1.243 64.794 63.200 0.585 0.000 1.150 476 S HN 0.411 nan 8.310 nan 0.000 0.521 477 H N 0.274 119.443 119.070 0.165 0.000 2.660 477 H HA 0.373 4.986 4.556 0.096 0.000 0.374 477 H C -0.658 174.532 175.328 -0.229 0.000 1.291 477 H CA 0.603 56.602 56.048 -0.081 0.000 1.437 477 H CB 0.425 30.075 29.762 -0.186 0.000 1.509 477 H HN 0.817 nan 8.280 nan 0.000 0.614 478 Y N -2.704 117.212 120.300 -0.641 0.000 2.609 478 Y HA 0.515 5.056 4.550 -0.014 0.000 0.336 478 Y C -0.393 174.766 175.900 -1.234 0.000 1.129 478 Y CA -1.329 56.150 58.100 -1.036 0.000 1.040 478 Y CB 0.565 38.484 38.460 -0.902 0.000 1.310 478 Y HN 0.688 nan 8.280 nan 0.000 0.460 479 G N 0.890 108.935 108.800 -1.259 0.000 2.395 479 G HA2 0.512 4.521 3.960 0.083 0.000 0.283 479 G HA3 0.512 4.521 3.960 0.083 0.000 0.283 479 G C -0.590 173.681 174.900 -1.049 0.000 1.178 479 G CA -0.052 44.166 45.100 -1.471 0.000 0.837 479 G HN 1.053 nan 8.290 nan 0.000 0.518 480 T N -2.620 111.646 114.554 -0.481 0.000 2.907 480 T HA 0.651 5.051 4.350 0.083 0.000 0.290 480 T C 0.484 175.267 174.700 0.138 0.000 1.066 480 T CA 0.444 62.486 62.100 -0.098 0.000 1.012 480 T CB 1.263 70.055 68.868 -0.126 0.000 1.184 480 T HN 1.859 nan 8.240 nan 0.000 0.522 481 K N -0.896 119.588 120.400 0.140 0.000 3.148 481 K HA -0.017 4.353 4.320 0.083 0.000 0.267 481 K C 0.587 177.296 176.600 0.181 0.000 0.996 481 K CA 1.088 57.454 56.287 0.132 0.000 0.737 481 K CB -2.564 29.982 32.500 0.076 0.000 1.308 481 K HN 1.775 nan 8.250 nan 0.000 0.470 482 G N -0.511 108.446 108.800 0.263 0.000 2.544 482 G HA2 0.541 4.551 3.960 0.083 0.000 0.242 482 G HA3 0.541 4.551 3.960 0.083 0.000 0.242 482 G C 0.353 175.229 174.900 -0.040 0.000 1.247 482 G CA -0.148 44.977 45.100 0.040 0.000 0.840 482 G HN 0.696 nan 8.290 nan 0.000 0.578 483 M N 1.674 121.190 119.600 -0.139 0.000 2.336 483 M HA 0.397 4.927 4.480 0.083 0.000 0.342 483 M C 1.743 178.070 176.300 0.046 0.000 1.128 483 M CA -0.827 54.457 55.300 -0.027 0.000 1.016 483 M CB 2.068 34.661 32.600 -0.013 0.000 1.665 483 M HN 0.692 nan 8.290 nan 0.000 0.445 484 R N 2.288 122.848 120.500 0.099 0.000 2.073 484 R HA 0.070 4.459 4.340 0.083 0.000 0.234 484 R C 0.976 177.409 176.300 0.221 0.000 1.134 484 R CA 2.140 58.338 56.100 0.162 0.000 0.952 484 R CB -1.146 29.220 30.300 0.110 0.000 0.850 484 R HN 0.686 nan 8.270 nan 0.000 0.433 485 K N -0.077 120.421 120.400 0.162 0.000 2.324 485 K HA 0.772 5.142 4.320 0.083 0.000 0.253 485 K C -1.189 175.509 176.600 0.164 0.000 0.932 485 K CA -0.063 56.318 56.287 0.156 0.000 0.799 485 K CB 1.603 34.160 32.500 0.095 0.000 1.154 485 K HN 0.780 nan 8.250 nan 0.000 0.425 486 V N 1.871 121.911 119.914 0.210 0.000 2.777 486 V HA 0.695 4.865 4.120 0.083 0.000 0.306 486 V C -1.056 175.168 176.094 0.216 0.000 1.112 486 V CA -0.196 62.213 62.300 0.182 0.000 0.917 486 V CB 2.237 34.158 31.823 0.164 0.000 1.018 486 V HN 0.984 nan 8.190 nan 0.000 0.426 487 T N 5.225 119.880 114.554 0.168 0.000 2.797 487 T HA 0.473 4.873 4.350 0.083 0.000 0.279 487 T C -0.916 173.913 174.700 0.214 0.000 0.991 487 T CA -0.132 62.082 62.100 0.191 0.000 0.979 487 T CB 0.879 69.817 68.868 0.116 0.000 0.943 487 T HN 0.874 nan 8.240 nan 0.000 0.444 488 H N 1.665 120.857 119.070 0.205 0.000 2.489 488 H HA 0.537 5.143 4.556 0.082 0.000 0.322 488 H C -0.366 175.055 175.328 0.154 0.000 1.091 488 H CA -0.483 55.690 56.048 0.208 0.000 1.291 488 H CB 0.864 30.853 29.762 0.378 0.000 1.436 488 H HN 0.610 nan 8.280 nan 0.000 0.480 489 E N 3.864 123.821 120.200 -0.405 0.000 2.218 489 E HA 0.215 4.615 4.350 0.083 0.000 0.263 489 E C -0.917 175.489 176.600 -0.323 0.000 0.879 489 E CA -0.900 55.371 56.400 -0.216 0.000 0.762 489 E CB 1.228 30.866 29.700 -0.103 0.000 1.166 489 E HN 0.632 nan 8.360 nan 0.000 0.415 490 S N 5.216 120.862 115.700 -0.088 0.000 2.544 490 S HA 0.086 4.606 4.470 0.083 0.000 0.290 490 S C -1.362 173.215 174.600 -0.038 0.000 1.276 490 S CA -0.979 57.215 58.200 -0.010 0.000 1.075 490 S CB 0.727 63.975 63.200 0.080 0.000 0.849 490 S HN 0.520 nan 8.310 nan 0.000 0.494 491 P HA 0.047 nan 4.420 nan 0.000 0.237 491 P C 0.852 178.148 177.300 -0.007 0.000 1.178 491 P CA 0.620 63.702 63.100 -0.029 0.000 0.766 491 P CB -0.012 31.669 31.700 -0.031 0.000 0.876 492 T N -1.097 113.461 114.554 0.007 0.000 3.033 492 T HA -0.006 4.394 4.350 0.083 0.000 0.248 492 T C 1.675 176.385 174.700 0.016 0.000 1.040 492 T CA 1.878 63.986 62.100 0.014 0.000 1.133 492 T CB -0.293 68.589 68.868 0.023 0.000 0.895 492 T HN 0.291 nan 8.240 nan 0.000 0.465 493 T N -1.985 112.582 114.554 0.023 0.000 2.975 493 T HA 0.447 4.847 4.350 0.083 0.000 0.261 493 T C 1.856 176.568 174.700 0.020 0.000 0.984 493 T CA 0.858 62.972 62.100 0.024 0.000 0.911 493 T CB 0.246 69.136 68.868 0.037 0.000 1.127 493 T HN 0.441 nan 8.240 nan 0.000 0.514 494 G N 1.930 110.738 108.800 0.014 0.000 2.189 494 G HA2 -0.121 3.888 3.960 0.083 0.000 0.267 494 G HA3 -0.121 3.888 3.960 0.083 0.000 0.267 494 G C 0.433 175.346 174.900 0.022 0.000 0.975 494 G CA 0.066 45.171 45.100 0.009 0.000 0.644 494 G HN 1.373 nan 8.290 nan 0.000 0.537 495 A N 0.250 123.094 122.820 0.041 0.000 2.548 495 A HA 0.491 4.860 4.320 0.083 0.000 0.247 495 A C 0.694 178.325 177.584 0.078 0.000 1.067 495 A CA 0.734 52.806 52.037 0.059 0.000 0.757 495 A CB 0.224 19.271 19.000 0.077 0.000 0.996 495 A HN 0.463 nan 8.150 nan 0.000 0.504 496 K N 1.901 122.342 120.400 0.068 0.000 2.183 496 K HA 0.415 4.785 4.320 0.083 0.000 0.274 496 K C -0.727 175.933 176.600 0.099 0.000 1.009 496 K CA -0.109 56.228 56.287 0.084 0.000 0.888 496 K CB 1.365 33.897 32.500 0.053 0.000 1.078 496 K HN 0.621 nan 8.250 nan 0.000 0.459 497 T N 2.065 116.715 114.554 0.160 0.000 2.963 497 T HA 0.103 4.503 4.350 0.083 0.000 0.343 497 T C -0.761 173.996 174.700 0.096 0.000 1.146 497 T CA -0.453 61.706 62.100 0.097 0.000 1.016 497 T CB 0.176 69.154 68.868 0.183 0.000 1.046 497 T HN 0.583 nan 8.240 nan 0.000 0.496 498 C N 5.353 124.649 119.300 -0.006 0.000 2.325 498 C HA 0.667 5.177 4.460 0.083 0.000 0.347 498 C C -0.329 174.591 174.990 -0.117 0.000 1.263 498 C CA -0.908 58.126 59.018 0.027 0.000 1.806 498 C CB -1.580 26.169 27.740 0.014 0.000 2.405 498 C HN 0.801 nan 8.230 nan 0.000 0.537 499 F N 3.972 123.860 119.950 -0.103 0.000 2.408 499 F HA 0.414 4.992 4.527 0.085 0.000 0.344 499 F C 0.940 176.588 175.800 -0.254 0.000 1.112 499 F CA 0.042 57.892 58.000 -0.250 0.000 1.096 499 F CB 1.709 40.510 39.000 -0.333 0.000 1.129 499 F HN 0.455 nan 8.300 nan 0.000 0.486 500 T N 4.439 118.887 114.554 -0.176 0.000 2.792 500 T HA 0.514 4.914 4.350 0.083 0.000 0.280 500 T C -0.872 173.684 174.700 -0.240 0.000 0.990 500 T CA -0.476 61.564 62.100 -0.100 0.000 0.960 500 T CB 0.500 69.342 68.868 -0.043 0.000 0.939 500 T HN 0.140 nan 8.240 nan 0.000 0.439 501 F N 1.452 121.484 119.950 0.137 0.000 2.450 501 F HA 0.652 5.232 4.527 0.088 0.000 0.332 501 F C 0.332 176.200 175.800 0.112 0.000 1.093 501 F CA -0.718 57.365 58.000 0.139 0.000 1.003 501 F CB 1.275 40.310 39.000 0.057 0.000 1.151 501 F HN 0.479 nan 8.300 nan 0.000 0.474 502 C N 1.448 120.925 119.300 0.294 0.000 2.898 502 C HA 0.369 4.879 4.460 0.083 0.000 0.304 502 C C -0.765 174.372 174.990 0.246 0.000 1.237 502 C CA -1.306 57.844 59.018 0.220 0.000 1.529 502 C CB 1.343 29.163 27.740 0.132 0.000 2.021 502 C HN 0.723 nan 8.230 nan 0.000 0.474 503 Y N 1.847 122.213 120.300 0.109 0.000 2.526 503 Y HA 0.415 5.013 4.550 0.079 0.000 0.330 503 Y C 0.405 176.359 175.900 0.089 0.000 1.156 503 Y CA 0.021 58.182 58.100 0.102 0.000 1.419 503 Y CB 0.463 38.973 38.460 0.082 0.000 1.250 503 Y HN 0.823 nan 8.280 nan 0.000 0.540 504 A N 6.288 128.823 122.820 -0.476 0.000 2.280 504 A HA 0.703 5.073 4.320 0.083 0.000 0.320 504 A C -0.317 176.918 177.584 -0.582 0.000 1.366 504 A CA -0.255 51.576 52.037 -0.343 0.000 0.938 504 A CB -0.637 18.259 19.000 -0.174 0.000 1.157 504 A HN 0.998 nan 8.150 nan 0.000 0.536 505 A N 2.598 125.245 122.820 -0.288 0.000 2.409 505 A HA 0.661 5.030 4.320 0.083 0.000 0.262 505 A C 1.025 178.576 177.584 -0.055 0.000 1.113 505 A CA 0.541 52.511 52.037 -0.112 0.000 0.790 505 A CB -0.445 18.628 19.000 0.120 0.000 1.046 505 A HN 2.770 nan 8.150 nan 0.000 0.496 506 G N 2.126 110.921 108.800 -0.008 0.000 2.757 506 G HA2 0.109 4.119 3.960 0.083 0.000 0.686 506 G HA3 0.109 4.119 3.960 0.083 0.000 0.686 506 G C 0.127 175.021 174.900 -0.011 0.000 1.452 506 G CA 0.479 45.586 45.100 0.012 0.000 0.922 506 G HN 2.503 nan 8.290 nan 0.000 0.588 507 N N -0.680 118.026 118.700 0.010 0.000 2.738 507 N HA -0.210 4.579 4.740 0.083 0.000 0.249 507 N C 0.730 176.254 175.510 0.023 0.000 1.047 507 N CA 2.117 55.179 53.050 0.019 0.000 0.707 507 N CB -1.027 37.472 38.487 0.021 0.000 0.937 507 N HN 1.595 nan 8.380 nan 0.000 0.545 508 N N -0.640 118.075 118.700 0.025 0.000 2.194 508 N HA 0.200 4.990 4.740 0.083 0.000 0.231 508 N C 0.360 175.943 175.510 0.121 0.000 1.247 508 N CA 0.254 53.333 53.050 0.047 0.000 0.884 508 N CB 0.014 38.478 38.487 -0.039 0.000 1.146 508 N HN 0.222 nan 8.380 nan 0.000 0.516 509 N N 0.376 119.126 118.700 0.084 0.000 2.678 509 N HA -0.210 4.580 4.740 0.083 0.000 0.250 509 N C 0.892 176.405 175.510 0.005 0.000 1.136 509 N CA 1.797 54.870 53.050 0.040 0.000 0.757 509 N CB -1.346 37.229 38.487 0.147 0.000 1.135 509 N HN 0.875 nan 8.380 nan 0.000 0.565 510 G N -3.810 105.055 108.800 0.107 0.000 2.176 510 G HA2 -0.259 3.751 3.960 0.083 0.000 0.232 510 G HA3 -0.259 3.751 3.960 0.083 0.000 0.232 510 G C 0.273 175.470 174.900 0.494 0.000 0.986 510 G CA 0.392 45.591 45.100 0.166 0.000 0.643 510 G HN 0.610 nan 8.290 nan 0.000 0.522 511 T N 1.339 116.192 114.554 0.497 0.000 2.919 511 T HA 0.579 4.978 4.350 0.083 0.000 0.302 511 T C 0.631 175.532 174.700 0.335 0.000 1.031 511 T CA 0.974 63.311 62.100 0.394 0.000 1.127 511 T CB 1.395 70.431 68.868 0.280 0.000 0.952 511 T HN 1.452 nan 8.240 nan 0.000 0.540 512 S N 1.073 116.983 115.700 0.349 0.000 2.776 512 S HA 0.413 4.933 4.470 0.083 0.000 0.292 512 S C 1.020 175.804 174.600 0.307 0.000 1.187 512 S CA -0.774 57.694 58.200 0.447 0.000 0.834 512 S CB 0.734 64.186 63.200 0.420 0.000 1.199 512 S HN 0.213 nan 8.310 nan 0.000 0.514 513 V N 1.492 121.579 119.914 0.287 0.000 2.407 513 V HA -0.088 4.081 4.120 0.083 0.000 0.248 513 V C 2.412 178.571 176.094 0.109 0.000 1.055 513 V CA 2.293 64.685 62.300 0.153 0.000 1.049 513 V CB -1.046 30.879 31.823 0.170 0.000 0.662 513 V HN 0.870 nan 8.190 nan 0.000 0.455 514 E N -0.665 119.646 120.200 0.184 0.000 2.250 514 E HA 0.035 4.435 4.350 0.083 0.000 0.192 514 E C -0.026 176.787 176.600 0.355 0.000 0.986 514 E CA 0.525 57.051 56.400 0.210 0.000 0.849 514 E CB 0.284 30.069 29.700 0.141 0.000 0.797 514 E HN 0.637 nan 8.360 nan 0.000 0.482 515 D N -1.154 119.461 120.400 0.357 0.000 2.602 515 D HA 0.467 5.156 4.640 0.083 0.000 0.236 515 D C 0.242 176.549 176.300 0.012 0.000 1.209 515 D CA -0.002 54.107 54.000 0.182 0.000 0.831 515 D CB 2.330 43.211 40.800 0.134 0.000 1.478 515 D HN 0.165 nan 8.370 nan 0.000 0.438 516 G N 0.302 108.775 108.800 -0.545 0.000 2.295 516 G HA2 -0.108 3.902 3.960 0.083 0.000 0.195 516 G HA3 -0.108 3.902 3.960 0.083 0.000 0.195 516 G C -0.938 173.578 174.900 -0.639 0.000 1.269 516 G CA -0.616 43.872 45.100 -1.020 0.000 1.170 516 G HN 0.389 nan 8.290 nan 0.000 0.511 517 Q N -0.332 119.275 119.800 -0.320 0.000 2.199 517 Q HA 0.678 5.068 4.340 0.083 0.000 0.205 517 Q C 1.005 177.060 176.000 0.092 0.000 1.001 517 Q CA -0.252 55.548 55.803 -0.005 0.000 1.019 517 Q CB 0.771 29.564 28.738 0.092 0.000 1.132 517 Q HN 1.186 nan 8.270 nan 0.000 0.530 518 I N 0.203 120.761 120.570 -0.021 0.000 7.004 518 I HA -0.258 3.962 4.170 0.083 0.000 0.126 518 I C -1.688 174.347 176.117 -0.138 0.000 1.826 518 I CA -0.255 60.945 61.300 -0.167 0.000 2.066 518 I CB -0.911 36.903 38.000 -0.310 0.000 3.565 518 I HN 0.436 nan 8.210 nan 0.000 0.178 519 P HA -0.091 nan 4.420 nan 0.000 0.216 519 P C 0.444 177.586 177.300 -0.263 0.000 1.153 519 P CA 1.516 64.567 63.100 -0.081 0.000 0.844 519 P CB 0.352 31.850 31.700 -0.337 0.000 0.787 520 E N -0.685 119.372 120.200 -0.238 0.000 2.222 520 E HA 0.438 4.838 4.350 0.083 0.000 0.267 520 E C -1.056 175.523 176.600 -0.035 0.000 0.884 520 E CA -0.966 55.336 56.400 -0.164 0.000 0.764 520 E CB 2.727 32.338 29.700 -0.147 0.000 1.169 520 E HN -0.265 nan 8.360 nan 0.000 0.413 521 V N 4.077 123.976 119.914 -0.025 0.000 2.435 521 V HA 0.427 4.597 4.120 0.083 0.000 0.290 521 V C -0.121 176.122 176.094 0.249 0.000 1.030 521 V CA -0.604 61.787 62.300 0.151 0.000 0.881 521 V CB 1.205 32.986 31.823 -0.070 0.000 0.983 521 V HN 0.550 nan 8.190 nan 0.000 0.445 522 I N 6.159 126.885 120.570 0.261 0.000 2.389 522 I HA 0.665 4.884 4.170 0.083 0.000 0.288 522 I C -0.616 175.646 176.117 0.243 0.000 0.999 522 I CA -0.311 61.060 61.300 0.119 0.000 1.129 522 I CB 1.165 39.171 38.000 0.011 0.000 1.288 522 I HN 0.718 nan 8.210 nan 0.000 0.444 523 F N 4.104 124.061 119.950 0.012 0.000 2.711 523 F HA 0.667 5.243 4.527 0.082 0.000 0.313 523 F C -1.916 173.908 175.800 0.040 0.000 1.141 523 F CA -1.252 56.827 58.000 0.132 0.000 0.941 523 F CB 1.257 40.356 39.000 0.165 0.000 1.349 523 F HN 0.155 nan 8.300 nan 0.000 0.464 524 Y N 0.328 120.745 120.300 0.194 0.000 2.485 524 Y HA 0.575 5.175 4.550 0.083 0.000 0.345 524 Y C 0.465 176.566 175.900 0.334 0.000 0.998 524 Y CA -0.863 57.302 58.100 0.108 0.000 1.059 524 Y CB 2.466 40.967 38.460 0.068 0.000 1.234 524 Y HN 0.873 nan 8.280 nan 0.000 0.461 525 T N -1.718 113.059 114.554 0.373 0.000 2.902 525 T HA 0.718 5.118 4.350 0.083 0.000 0.280 525 T C 0.012 174.896 174.700 0.307 0.000 0.992 525 T CA -0.472 61.833 62.100 0.342 0.000 1.015 525 T CB 1.405 70.430 68.868 0.262 0.000 1.044 525 T HN 0.774 nan 8.240 nan 0.000 0.520 526 E N 0.000 120.355 120.200 0.259 0.000 2.725 526 E HA 0.000 4.400 4.350 0.083 0.000 0.291 526 E CA 0.000 56.547 56.400 0.246 0.000 0.976 526 E CB 0.000 29.855 29.700 0.259 0.000 0.812 526 E HN 0.000 nan 8.360 nan 0.000 0.440