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 2w5e_1_E DATA FIRST_RESID -7 DATA SEQUENCE KHHHHHHXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXI KPGALCVIDT DATA SEQUENCE PEGKGTGFFS GNDIVTAAHV VGNNTFVNVC YEGLMYEAKV RYMPEKDIAF DATA SEQUENCE ITCPGDLHPT ARLKLSKNPD YSCVTVMAYV NEDLVVSTAA AMVYGNTLSY DATA SEQUENCE AVRTQDGMSG APVCDKYCRV LAVHQTNTGY TGGAVIIDPT DFHP 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.279 176.600 -0.535 0.000 0.988 -7 K CA 0.000 56.127 56.287 -0.267 0.000 0.838 -7 K CB 0.000 32.372 32.500 -0.214 0.000 1.064 -6 H N 0.094 119.099 119.070 -0.109 0.000 2.821 -6 H HA 0.325 4.881 4.556 -0.000 0.000 0.373 -6 H C -0.818 174.323 175.328 -0.312 0.000 1.165 -6 H CA -0.801 55.167 56.048 -0.133 0.000 1.154 -6 H CB 1.484 31.248 29.762 0.003 0.000 1.765 -6 H HN 0.343 nan 8.280 nan 0.000 0.549 -5 H N 2.228 121.234 119.070 -0.107 0.000 3.014 -5 H HA 0.051 4.607 4.556 -0.000 0.000 0.266 -5 H C -0.307 174.822 175.328 -0.331 0.000 1.455 -5 H CA -0.276 55.575 56.048 -0.329 0.000 1.402 -5 H CB -0.502 28.950 29.762 -0.516 0.000 1.626 -5 H HN 0.661 nan 8.280 nan 0.000 0.520 -4 H N 0.670 119.774 119.070 0.057 0.000 2.914 -4 H HA 0.269 4.825 4.556 -0.000 0.000 0.264 -4 H C -0.078 175.200 175.328 -0.084 0.000 1.433 -4 H CA -0.475 55.551 56.048 -0.038 0.000 1.342 -4 H CB -0.410 29.345 29.762 -0.012 0.000 1.582 -4 H HN 0.540 nan 8.280 nan 0.000 0.525 -3 H N 1.809 120.720 119.070 -0.266 0.000 2.499 -3 H HA 0.371 4.927 4.556 -0.000 0.000 0.352 -3 H C 0.058 175.060 175.328 -0.544 0.000 1.237 -3 H CA -0.964 54.894 56.048 -0.316 0.000 1.343 -3 H CB 1.194 30.863 29.762 -0.156 0.000 1.578 -3 H HN 0.655 nan 8.280 nan 0.000 0.577 -2 H N -0.619 118.532 119.070 0.136 0.000 2.894 -2 H HA 0.199 4.755 4.556 -0.000 0.000 0.368 -2 H C -0.118 175.288 175.328 0.129 0.000 1.181 -2 H CA -0.671 55.424 56.048 0.077 0.000 1.146 -2 H CB 1.474 31.301 29.762 0.107 0.000 1.839 -2 H HN 0.846 nan 8.280 nan 0.000 0.557 433 K N 6.617 127.060 120.400 0.073 0.000 2.499 433 K HA 0.367 4.687 4.320 -0.000 0.000 0.215 433 K C -2.111 174.542 176.600 0.090 0.000 1.041 433 K CA -1.492 54.850 56.287 0.091 0.000 1.031 433 K CB 1.443 34.013 32.500 0.117 0.000 1.479 433 K HN 0.180 nan 8.250 nan 0.000 0.518 434 P HA -0.141 nan 4.420 nan 0.000 0.220 434 P C 1.305 178.702 177.300 0.162 0.000 1.148 434 P CA 0.858 63.991 63.100 0.055 0.000 0.803 434 P CB 0.291 31.997 31.700 0.009 0.000 0.782 435 G N -0.020 108.894 108.800 0.190 0.000 2.559 435 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 435 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 435 G C 1.350 176.514 174.900 0.440 0.000 1.126 435 G CA 0.595 45.873 45.100 0.296 0.000 0.778 435 G HN 0.350 nan 8.290 nan 0.000 0.543 436 A N -0.294 122.745 122.820 0.366 0.000 2.251 436 A HA 0.545 4.865 4.320 -0.000 0.000 0.209 436 A C 0.839 178.766 177.584 0.572 0.000 1.187 436 A CA -0.158 52.165 52.037 0.476 0.000 0.823 436 A CB -0.020 19.175 19.000 0.325 0.000 0.846 436 A HN 0.300 nan 8.150 nan 0.000 0.486 437 L N 0.217 121.744 121.223 0.506 0.000 2.343 437 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 437 L C 0.172 177.397 176.870 0.593 0.000 1.056 437 L CA -0.822 54.277 54.840 0.431 0.000 0.804 437 L CB 1.535 43.767 42.059 0.289 0.000 1.203 437 L HN 0.544 nan 8.230 nan 0.000 0.440 438 C N 0.354 119.852 119.300 0.331 0.000 3.285 438 C HA 0.828 5.288 4.460 -0.000 0.000 0.320 438 C C -0.461 174.630 174.990 0.168 0.000 1.411 438 C CA -0.829 58.367 59.018 0.295 0.000 1.429 438 C CB 1.375 29.158 27.740 0.072 0.000 1.812 438 C HN 0.447 nan 8.230 nan 0.000 0.454 439 V N 2.474 122.424 119.914 0.061 0.000 2.459 439 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 439 V C -0.269 175.828 176.094 0.005 0.000 1.029 439 V CA -0.290 62.012 62.300 0.004 0.000 0.874 439 V CB 1.392 33.154 31.823 -0.102 0.000 0.985 439 V HN 0.710 nan 8.190 nan 0.000 0.438 440 I N 3.363 123.928 120.570 -0.008 0.000 2.392 440 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 440 I C -0.346 175.768 176.117 -0.004 0.000 0.985 440 I CA -0.334 60.956 61.300 -0.018 0.000 1.221 440 I CB 1.471 39.437 38.000 -0.056 0.000 1.366 440 I HN 0.690 nan 8.210 nan 0.000 0.467 441 D N 4.031 124.436 120.400 0.008 0.000 2.629 441 D HA 0.616 5.255 4.640 -0.000 0.000 0.250 441 D C -0.550 175.760 176.300 0.018 0.000 1.126 441 D CA -0.121 53.887 54.000 0.013 0.000 0.852 441 D CB 1.664 42.475 40.800 0.018 0.000 1.335 441 D HN 0.733 nan 8.370 nan 0.000 0.518 442 T N 0.372 114.935 114.554 0.015 0.000 2.887 442 T HA 0.508 4.858 4.350 -0.000 0.000 0.292 442 T C -2.012 172.700 174.700 0.019 0.000 1.087 442 T CA -1.757 60.355 62.100 0.020 0.000 1.009 442 T CB 1.489 70.365 68.868 0.014 0.000 1.203 442 T HN 0.023 nan 8.240 nan 0.000 0.518 443 P HA -0.015 nan 4.420 nan 0.000 0.219 443 P C 0.854 178.163 177.300 0.016 0.000 1.146 443 P CA 0.986 64.097 63.100 0.017 0.000 0.808 443 P CB 0.069 31.780 31.700 0.018 0.000 0.779 444 E N -1.232 118.979 120.200 0.018 0.000 2.299 444 E HA 0.285 4.635 4.350 -0.000 0.000 0.193 444 E C 1.248 177.862 176.600 0.022 0.000 0.998 444 E CA 0.687 57.099 56.400 0.020 0.000 0.851 444 E CB -0.142 29.572 29.700 0.023 0.000 0.795 444 E HN 0.228 nan 8.360 nan 0.000 0.492 445 G N -0.850 107.962 108.800 0.020 0.000 2.350 445 G HA2 0.128 4.088 3.960 -0.000 0.000 0.276 445 G HA3 0.128 4.088 3.960 -0.000 0.000 0.276 445 G C -1.418 173.493 174.900 0.018 0.000 1.313 445 G CA -1.024 44.089 45.100 0.022 0.000 0.903 445 G HN -0.057 nan 8.290 nan 0.000 0.490 446 K N -0.750 119.663 120.400 0.021 0.000 2.340 446 K HA 0.751 5.071 4.320 -0.000 0.000 0.244 446 K C -0.178 176.435 176.600 0.021 0.000 0.973 446 K CA -0.342 55.954 56.287 0.016 0.000 0.828 446 K CB 2.408 34.917 32.500 0.016 0.000 1.226 446 K HN 1.118 nan 8.250 nan 0.000 0.437 447 G N -0.027 108.780 108.800 0.011 0.000 2.682 447 G HA2 0.361 4.321 3.960 -0.000 0.000 0.290 447 G HA3 0.361 4.321 3.960 -0.000 0.000 0.290 447 G C -1.332 173.589 174.900 0.036 0.000 1.425 447 G CA -0.421 44.688 45.100 0.015 0.000 0.807 447 G HN 0.340 nan 8.290 nan 0.000 0.482 448 T N -0.064 114.526 114.554 0.060 0.000 2.845 448 T HA 0.647 4.997 4.350 -0.000 0.000 0.288 448 T C 0.495 175.226 174.700 0.052 0.000 0.980 448 T CA 0.313 62.477 62.100 0.108 0.000 1.071 448 T CB 1.377 70.331 68.868 0.143 0.000 0.941 448 T HN 0.901 nan 8.240 nan 0.000 0.487 449 G N 1.599 110.415 108.800 0.025 0.000 2.600 449 G HA2 0.800 4.760 3.960 -0.000 0.000 0.303 449 G HA3 0.800 4.760 3.960 -0.000 0.000 0.303 449 G C -1.400 173.480 174.900 -0.034 0.000 1.253 449 G CA -0.962 44.071 45.100 -0.112 0.000 0.974 449 G HN 0.667 nan 8.290 nan 0.000 0.483 450 F N -1.737 118.061 119.950 -0.254 0.000 2.601 450 F HA 0.762 5.289 4.527 -0.000 0.000 0.309 450 F C -1.513 174.122 175.800 -0.275 0.000 1.089 450 F CA -2.177 55.688 58.000 -0.225 0.000 0.940 450 F CB 1.304 40.280 39.000 -0.040 0.000 1.273 450 F HN 0.311 nan 8.300 nan 0.000 0.450 451 F N 1.650 121.704 119.950 0.174 0.000 2.410 451 F HA 0.566 5.093 4.527 -0.000 0.000 0.348 451 F C 0.590 176.507 175.800 0.194 0.000 1.106 451 F CA -0.303 57.743 58.000 0.075 0.000 1.163 451 F CB 1.466 40.469 39.000 0.005 0.000 1.129 451 F HN 0.655 nan 8.300 nan 0.000 0.516 452 S N 2.281 118.175 115.700 0.323 0.000 2.649 452 S HA 0.595 5.065 4.470 -0.000 0.000 0.274 452 S C 0.126 174.882 174.600 0.260 0.000 1.176 452 S CA 0.026 58.428 58.200 0.337 0.000 0.988 452 S CB 0.609 64.106 63.200 0.495 0.000 1.071 452 S HN 1.303 nan 8.310 nan 0.000 0.478 453 G N 5.105 113.988 108.800 0.138 0.000 2.591 453 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.298 453 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.298 453 G C 0.538 175.496 174.900 0.097 0.000 1.195 453 G CA 0.819 45.955 45.100 0.060 0.000 0.989 453 G HN 0.837 nan 8.290 nan 0.000 0.551 454 N N 1.779 120.536 118.700 0.096 0.000 2.270 454 N HA 0.203 4.943 4.740 -0.000 0.000 0.198 454 N C -0.192 175.399 175.510 0.135 0.000 1.117 454 N CA 0.795 53.905 53.050 0.099 0.000 0.845 454 N CB 0.153 38.684 38.487 0.074 0.000 0.980 454 N HN 0.469 nan 8.380 nan 0.000 0.486 455 D N -0.408 120.103 120.400 0.185 0.000 2.340 455 D HA 0.343 4.983 4.640 -0.000 0.000 0.243 455 D C -0.195 176.154 176.300 0.082 0.000 0.988 455 D CA -0.379 53.722 54.000 0.169 0.000 0.959 455 D CB 1.929 42.905 40.800 0.294 0.000 1.226 455 D HN -0.016 nan 8.370 nan 0.000 0.509 456 I N 0.993 121.522 120.570 -0.068 0.000 2.378 456 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 456 I C -0.330 175.531 176.117 -0.425 0.000 0.992 456 I CA -0.819 60.287 61.300 -0.324 0.000 1.154 456 I CB 1.842 39.611 38.000 -0.384 0.000 1.315 456 I HN -0.118 nan 8.210 nan 0.000 0.448 457 V N 4.821 124.275 119.914 -0.766 0.000 2.547 457 V HA 0.684 4.804 4.120 -0.000 0.000 0.299 457 V C 0.021 175.577 176.094 -0.897 0.000 1.040 457 V CA -0.265 61.431 62.300 -1.007 0.000 0.913 457 V CB 1.788 32.778 31.823 -1.389 0.000 0.992 457 V HN 0.851 nan 8.190 nan 0.000 0.449 458 T N 2.009 116.191 114.554 -0.619 0.000 2.711 458 T HA 0.690 5.040 4.350 -0.000 0.000 0.302 458 T C -0.779 173.730 174.700 -0.319 0.000 1.373 458 T CA 0.198 62.086 62.100 -0.354 0.000 1.000 458 T CB 1.645 70.347 68.868 -0.278 0.000 1.483 458 T HN 1.095 nan 8.240 nan 0.000 0.499 459 A N 0.846 123.518 122.820 -0.247 0.000 2.425 459 A HA 0.649 4.969 4.320 -0.000 0.000 0.249 459 A C 1.671 179.065 177.584 -0.317 0.000 1.084 459 A CA 0.436 52.310 52.037 -0.271 0.000 0.781 459 A CB -0.166 18.633 19.000 -0.335 0.000 1.019 459 A HN 1.295 nan 8.150 nan 0.000 0.490 460 A N 1.249 123.942 122.820 -0.211 0.000 1.940 460 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 460 A C 1.800 179.317 177.584 -0.111 0.000 1.176 460 A CA 1.939 53.883 52.037 -0.155 0.000 0.631 460 A CB -1.002 17.942 19.000 -0.092 0.000 0.814 460 A HN 1.094 nan 8.150 nan 0.000 0.446 461 H N -1.596 117.433 119.070 -0.069 0.000 2.529 461 H HA 0.080 4.636 4.556 -0.000 0.000 0.277 461 H C 1.725 177.030 175.328 -0.038 0.000 0.999 461 H CA 1.220 57.240 56.048 -0.047 0.000 1.256 461 H CB -0.704 29.036 29.762 -0.037 0.000 1.402 461 H HN 0.226 nan 8.280 nan 0.000 0.566 462 V N 1.236 120.903 119.914 -0.411 0.000 2.407 462 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 462 V C 2.739 178.765 176.094 -0.115 0.000 1.055 462 V CA 1.327 63.489 62.300 -0.231 0.000 1.049 462 V CB -0.298 31.370 31.823 -0.259 0.000 0.662 462 V HN 0.273 nan 8.190 nan 0.000 0.455 463 V N -0.840 118.999 119.914 -0.124 0.000 2.500 463 V HA 0.282 4.402 4.120 -0.000 0.000 0.243 463 V C 1.761 177.829 176.094 -0.043 0.000 1.039 463 V CA 1.333 63.583 62.300 -0.084 0.000 1.053 463 V CB -0.587 31.169 31.823 -0.113 0.000 0.695 463 V HN 0.704 nan 8.190 nan 0.000 0.463 464 G N 0.971 109.751 108.800 -0.033 0.000 2.561 464 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.289 464 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.289 464 G C 0.545 175.437 174.900 -0.013 0.000 1.169 464 G CA 0.535 45.632 45.100 -0.006 0.000 0.980 464 G HN 0.376 nan 8.290 nan 0.000 0.550 465 N N 2.009 120.709 118.700 -0.001 0.000 2.280 465 N HA 0.037 4.777 4.740 -0.000 0.000 0.192 465 N C 0.523 176.038 175.510 0.009 0.000 1.109 465 N CA 0.311 53.362 53.050 0.002 0.000 0.855 465 N CB -0.104 38.389 38.487 0.009 0.000 0.974 465 N HN 0.564 nan 8.380 nan 0.000 0.482 466 N N 0.309 119.016 118.700 0.011 0.000 2.458 466 N HA -0.034 4.706 4.740 -0.000 0.000 0.258 466 N C 1.469 176.986 175.510 0.010 0.000 1.219 466 N CA 0.414 53.482 53.050 0.030 0.000 0.902 466 N CB 0.856 39.364 38.487 0.033 0.000 1.076 466 N HN 0.148 nan 8.380 nan 0.000 0.455 467 T N -1.464 113.116 114.554 0.044 0.000 3.037 467 T HA 0.189 4.539 4.350 -0.000 0.000 0.252 467 T C 0.033 174.577 174.700 -0.260 0.000 1.073 467 T CA 0.374 62.434 62.100 -0.066 0.000 1.091 467 T CB -0.042 68.824 68.868 -0.002 0.000 0.935 467 T HN 0.249 nan 8.240 nan 0.000 0.488 468 F N 2.011 121.967 119.950 0.010 0.000 2.540 468 F HA 0.659 5.185 4.527 -0.000 0.000 0.317 468 F C -0.335 175.469 175.800 0.007 0.000 1.104 468 F CA -1.299 56.709 58.000 0.013 0.000 0.913 468 F CB 2.387 41.398 39.000 0.019 0.000 1.170 468 F HN 0.051 nan 8.300 nan 0.000 0.450 469 V N -0.179 119.830 119.914 0.159 0.000 3.001 469 V HA 0.642 4.762 4.120 -0.000 0.000 0.314 469 V C -0.887 175.274 176.094 0.111 0.000 1.099 469 V CA -0.971 61.385 62.300 0.094 0.000 0.989 469 V CB 1.988 33.824 31.823 0.021 0.000 1.040 469 V HN 0.651 nan 8.190 nan 0.000 0.434 470 N N 1.064 119.813 118.700 0.082 0.000 2.479 470 N HA 0.627 5.367 4.740 -0.000 0.000 0.285 470 N C -0.924 174.638 175.510 0.087 0.000 1.075 470 N CA -0.179 52.925 53.050 0.091 0.000 0.967 470 N CB 1.886 40.413 38.487 0.066 0.000 1.137 470 N HN 0.657 nan 8.380 nan 0.000 0.472 471 V N 1.569 121.569 119.914 0.142 0.000 2.487 471 V HA 0.300 4.420 4.120 -0.000 0.000 0.298 471 V C -0.148 176.097 176.094 0.251 0.000 1.028 471 V CA -0.839 61.550 62.300 0.149 0.000 0.860 471 V CB 1.922 33.813 31.823 0.113 0.000 0.991 471 V HN 0.708 nan 8.190 nan 0.000 0.427 472 C N 6.204 125.618 119.300 0.189 0.000 2.322 472 C HA 0.801 5.261 4.460 -0.000 0.000 0.324 472 C C -1.073 174.101 174.990 0.307 0.000 1.284 472 C CA -0.488 58.653 59.018 0.206 0.000 1.606 472 C CB 0.159 27.936 27.740 0.062 0.000 2.251 472 C HN 0.875 nan 8.230 nan 0.000 0.502 473 Y N 4.102 124.535 120.300 0.222 0.000 2.399 473 Y HA 0.344 4.894 4.550 -0.000 0.000 0.327 473 Y C 0.455 176.469 175.900 0.190 0.000 1.111 473 Y CA -0.296 57.943 58.100 0.231 0.000 1.047 473 Y CB 0.926 39.578 38.460 0.320 0.000 1.259 473 Y HN 0.845 nan 8.280 nan 0.000 0.434 474 E N 4.060 124.056 120.200 -0.340 0.000 2.494 474 E HA -0.274 4.076 4.350 -0.000 0.000 0.249 474 E C 1.033 177.594 176.600 -0.067 0.000 1.184 474 E CA 1.715 57.965 56.400 -0.251 0.000 0.727 474 E CB -1.321 28.188 29.700 -0.318 0.000 1.281 474 E HN 1.370 nan 8.360 nan 0.000 0.405 475 G N -1.037 107.744 108.800 -0.032 0.000 2.175 475 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 475 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 475 G C -0.077 174.814 174.900 -0.016 0.000 0.982 475 G CA 0.283 45.369 45.100 -0.023 0.000 0.641 475 G HN 0.281 nan 8.290 nan 0.000 0.527 476 L N 1.619 122.851 121.223 0.015 0.000 2.322 476 L HA 0.851 5.191 4.340 -0.000 0.000 0.281 476 L C 0.255 177.052 176.870 -0.122 0.000 1.014 476 L CA -1.118 53.663 54.840 -0.098 0.000 0.815 476 L CB 1.205 43.155 42.059 -0.181 0.000 1.247 476 L HN 0.101 nan 8.230 nan 0.000 0.421 477 M N 4.829 124.311 119.600 -0.196 0.000 2.233 477 M HA 0.333 4.813 4.480 -0.000 0.000 0.355 477 M C -1.269 174.877 176.300 -0.257 0.000 1.191 477 M CA -0.004 55.236 55.300 -0.100 0.000 1.101 477 M CB 1.051 33.623 32.600 -0.046 0.000 1.592 477 M HN 0.503 nan 8.290 nan 0.000 0.461 478 Y N -0.233 120.100 120.300 0.055 0.000 2.499 478 Y HA 0.367 4.916 4.550 -0.000 0.000 0.347 478 Y C 0.099 176.037 175.900 0.063 0.000 0.987 478 Y CA -0.930 57.205 58.100 0.057 0.000 1.044 478 Y CB 1.593 40.096 38.460 0.071 0.000 1.245 478 Y HN 0.566 nan 8.280 nan 0.000 0.461 479 E N 1.762 122.100 120.200 0.230 0.000 2.174 479 E HA 0.716 5.066 4.350 -0.000 0.000 0.282 479 E C -1.349 175.403 176.600 0.253 0.000 0.992 479 E CA -0.577 55.948 56.400 0.208 0.000 0.803 479 E CB 0.814 30.601 29.700 0.145 0.000 1.090 479 E HN 0.721 nan 8.360 nan 0.000 0.396 480 A N 4.837 127.799 122.820 0.236 0.000 2.371 480 A HA 0.404 4.723 4.320 -0.000 0.000 0.311 480 A C -0.933 176.695 177.584 0.074 0.000 1.068 480 A CA -0.804 51.324 52.037 0.152 0.000 0.744 480 A CB 1.354 20.395 19.000 0.067 0.000 1.239 480 A HN 0.626 nan 8.150 nan 0.000 0.435 481 K N 2.215 122.569 120.400 -0.077 0.000 2.227 481 K HA 0.493 4.813 4.320 -0.000 0.000 0.280 481 K C -0.555 175.883 176.600 -0.269 0.000 1.041 481 K CA -0.442 55.567 56.287 -0.463 0.000 0.905 481 K CB 0.875 33.048 32.500 -0.545 0.000 1.068 481 K HN 0.508 nan 8.250 nan 0.000 0.470 482 V N 5.429 125.170 119.914 -0.287 0.000 2.599 482 V HA -0.039 4.081 4.120 -0.000 0.000 0.300 482 V C 1.543 177.576 176.094 -0.101 0.000 1.034 482 V CA 0.454 62.663 62.300 -0.152 0.000 1.115 482 V CB 0.917 32.660 31.823 -0.133 0.000 0.934 482 V HN 0.893 nan 8.190 nan 0.000 0.485 483 R N 3.548 124.047 120.500 -0.001 0.000 2.056 483 R HA 0.122 4.462 4.340 -0.000 0.000 0.215 483 R C -0.232 176.165 176.300 0.162 0.000 1.205 483 R CA 0.225 56.364 56.100 0.064 0.000 1.020 483 R CB 0.326 30.687 30.300 0.102 0.000 0.911 483 R HN 0.643 nan 8.270 nan 0.000 0.451 484 Y N 0.610 120.936 120.300 0.044 0.000 2.433 484 Y HA 0.430 4.979 4.550 -0.000 0.000 0.337 484 Y C -1.509 174.461 175.900 0.117 0.000 1.026 484 Y CA -1.405 56.727 58.100 0.053 0.000 1.037 484 Y CB 1.912 40.365 38.460 -0.011 0.000 1.245 484 Y HN -0.052 nan 8.280 nan 0.000 0.443 485 M N 9.156 128.558 119.600 -0.330 0.000 2.027 485 M HA 0.333 4.812 4.480 -0.000 0.000 0.329 485 M C -2.598 173.315 176.300 -0.646 0.000 0.971 485 M CA -1.849 53.212 55.300 -0.398 0.000 0.933 485 M CB 0.682 33.181 32.600 -0.168 0.000 1.392 485 M HN 0.478 nan 8.290 nan 0.000 0.394 486 P HA 0.180 nan 4.420 nan 0.000 0.277 486 P C 0.493 177.684 177.300 -0.183 0.000 1.276 486 P CA -0.160 62.633 63.100 -0.511 0.000 0.788 486 P CB 1.337 32.852 31.700 -0.307 0.000 1.114 487 E N -0.160 120.004 120.200 -0.060 0.000 2.106 487 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 487 E C 0.373 176.954 176.600 -0.033 0.000 0.984 487 E CA 0.871 57.255 56.400 -0.027 0.000 0.806 487 E CB -0.030 29.675 29.700 0.010 0.000 0.750 487 E HN 0.315 nan 8.360 nan 0.000 0.458 488 K N 1.347 121.731 120.400 -0.027 0.000 2.440 488 K HA -0.054 4.266 4.320 -0.000 0.000 0.270 488 K C -0.291 176.271 176.600 -0.062 0.000 0.980 488 K CA 0.089 56.359 56.287 -0.028 0.000 0.953 488 K CB 0.335 32.830 32.500 -0.008 0.000 0.925 488 K HN 0.064 nan 8.250 nan 0.000 0.497 489 D N 2.486 122.856 120.400 -0.050 0.000 2.977 489 D HA 0.098 4.737 4.640 -0.000 0.000 0.241 489 D C -0.230 176.003 176.300 -0.111 0.000 1.206 489 D CA 0.585 54.552 54.000 -0.055 0.000 0.902 489 D CB -0.431 40.365 40.800 -0.005 0.000 1.131 489 D HN 0.257 nan 8.370 nan 0.000 0.447 490 I N 0.368 120.825 120.570 -0.187 0.000 2.509 490 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 490 I C -0.207 175.625 176.117 -0.475 0.000 1.020 490 I CA -1.038 60.052 61.300 -0.350 0.000 1.088 490 I CB 2.115 39.871 38.000 -0.408 0.000 1.267 490 I HN -0.105 nan 8.210 nan 0.000 0.430 491 A N 5.930 128.403 122.820 -0.578 0.000 2.331 491 A HA 0.810 5.130 4.320 -0.000 0.000 0.320 491 A C -1.281 175.876 177.584 -0.711 0.000 1.138 491 A CA -0.303 51.434 52.037 -0.499 0.000 0.790 491 A CB 0.509 19.320 19.000 -0.314 0.000 1.206 491 A HN 0.510 nan 8.150 nan 0.000 0.470 492 F N 2.239 122.042 119.950 -0.244 0.000 2.402 492 F HA 0.539 5.066 4.527 -0.000 0.000 0.355 492 F C 0.039 175.755 175.800 -0.139 0.000 1.123 492 F CA -0.288 57.587 58.000 -0.209 0.000 1.021 492 F CB 1.481 40.386 39.000 -0.158 0.000 1.160 492 F HN 0.330 nan 8.300 nan 0.000 0.451 493 I N 2.360 122.920 120.570 -0.017 0.000 2.412 493 I HA 0.288 4.458 4.170 -0.000 0.000 0.296 493 I C 0.036 176.157 176.117 0.006 0.000 0.987 493 I CA -0.659 60.618 61.300 -0.039 0.000 1.180 493 I CB 1.866 39.803 38.000 -0.106 0.000 1.340 493 I HN 0.466 nan 8.210 nan 0.000 0.455 494 T N 4.608 119.168 114.554 0.010 0.000 2.799 494 T HA -0.007 4.343 4.350 -0.000 0.000 0.296 494 T C -0.021 174.695 174.700 0.027 0.000 0.947 494 T CA -0.148 61.972 62.100 0.034 0.000 1.141 494 T CB 0.172 69.056 68.868 0.027 0.000 0.891 494 T HN 0.621 nan 8.240 nan 0.000 0.533 495 C N 7.472 126.801 119.300 0.049 0.000 2.633 495 C HA 0.215 4.675 4.460 -0.000 0.000 0.415 495 C C -1.853 173.149 174.990 0.019 0.000 1.393 495 C CA -1.720 57.328 59.018 0.049 0.000 1.700 495 C CB -0.706 27.099 27.740 0.109 0.000 2.541 495 C HN 0.636 nan 8.230 nan 0.000 0.603 496 P HA 0.106 nan 4.420 nan 0.000 0.263 496 P C 0.776 178.069 177.300 -0.011 0.000 1.175 496 P CA 0.787 63.881 63.100 -0.009 0.000 0.761 496 P CB 0.403 32.061 31.700 -0.071 0.000 0.794 497 G N 2.781 111.611 108.800 0.048 0.000 2.432 497 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 497 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 497 G C 0.823 175.779 174.900 0.095 0.000 1.135 497 G CA 0.632 45.781 45.100 0.082 0.000 0.767 497 G HN 0.603 nan 8.290 nan 0.000 0.550 498 D N -0.455 119.956 120.400 0.018 0.000 2.339 498 D HA 0.063 4.703 4.640 -0.000 0.000 0.217 498 D C 0.828 176.890 176.300 -0.396 0.000 1.050 498 D CA -0.397 53.536 54.000 -0.112 0.000 0.856 498 D CB -0.054 40.785 40.800 0.064 0.000 0.922 498 D HN 0.225 nan 8.370 nan 0.000 0.518 499 L N 1.895 122.891 121.223 -0.378 0.000 2.268 499 L HA 0.274 4.614 4.340 -0.000 0.000 0.289 499 L C -1.227 175.441 176.870 -0.338 0.000 1.064 499 L CA -0.777 53.737 54.840 -0.544 0.000 0.824 499 L CB 0.243 41.741 42.059 -0.935 0.000 1.202 499 L HN -0.041 nan 8.230 nan 0.000 0.433 500 H N 5.874 124.843 119.070 -0.168 0.000 2.691 500 H HA 0.404 4.959 4.556 -0.000 0.000 0.281 500 H C -2.086 173.087 175.328 -0.258 0.000 1.121 500 H CA -2.025 53.915 56.048 -0.180 0.000 1.254 500 H CB 0.351 30.078 29.762 -0.058 0.000 1.390 500 H HN 0.558 nan 8.280 nan 0.000 0.491 501 P HA -0.021 nan 4.420 nan 0.000 0.275 501 P C 1.086 178.277 177.300 -0.181 0.000 1.228 501 P CA -0.409 62.277 63.100 -0.690 0.000 0.786 501 P CB 1.513 32.268 31.700 -1.575 0.000 0.927 502 T N -1.385 113.201 114.554 0.054 0.000 3.055 502 T HA 0.319 4.668 4.350 -0.000 0.000 0.265 502 T C 0.684 175.419 174.700 0.059 0.000 1.111 502 T CA 0.455 62.605 62.100 0.084 0.000 1.118 502 T CB -0.130 68.821 68.868 0.138 0.000 0.909 502 T HN 0.653 nan 8.240 nan 0.000 0.501 503 A N 0.338 123.190 122.820 0.052 0.000 2.572 503 A HA 0.818 5.138 4.320 -0.000 0.000 0.295 503 A C -0.878 176.764 177.584 0.096 0.000 1.072 503 A CA -1.263 50.824 52.037 0.083 0.000 0.691 503 A CB 1.545 20.625 19.000 0.134 0.000 1.291 503 A HN 0.347 nan 8.150 nan 0.000 0.404 504 R N 0.275 120.846 120.500 0.118 0.000 2.795 504 R HA 0.667 5.007 4.340 -0.000 0.000 0.275 504 R C -1.400 175.007 176.300 0.177 0.000 0.981 504 R CA -0.737 55.474 56.100 0.184 0.000 0.917 504 R CB 2.077 32.456 30.300 0.131 0.000 1.202 504 R HN 0.628 nan 8.270 nan 0.000 0.469 505 L N 2.222 123.587 121.223 0.237 0.000 2.309 505 L HA 0.495 4.834 4.340 -0.000 0.000 0.282 505 L C -0.033 176.939 176.870 0.170 0.000 1.036 505 L CA -0.666 54.283 54.840 0.181 0.000 0.806 505 L CB 1.300 43.459 42.059 0.167 0.000 1.220 505 L HN 0.369 nan 8.230 nan 0.000 0.429 506 K N 2.539 122.998 120.400 0.098 0.000 2.118 506 K HA 0.572 4.891 4.320 -0.000 0.000 0.254 506 K C -0.945 175.703 176.600 0.080 0.000 0.961 506 K CA -0.973 55.358 56.287 0.074 0.000 0.876 506 K CB 1.959 34.470 32.500 0.019 0.000 1.077 506 K HN 0.228 nan 8.250 nan 0.000 0.440 507 L N 0.751 122.026 121.223 0.086 0.000 2.418 507 L HA 0.168 4.508 4.340 -0.000 0.000 0.265 507 L C 0.626 177.518 176.870 0.037 0.000 1.143 507 L CA 0.302 55.198 54.840 0.092 0.000 0.809 507 L CB 1.409 43.553 42.059 0.141 0.000 1.124 507 L HN 0.531 nan 8.230 nan 0.000 0.456 508 S N 0.686 116.398 115.700 0.019 0.000 2.565 508 S HA 0.228 4.698 4.470 -0.000 0.000 0.274 508 S C 1.030 175.625 174.600 -0.008 0.000 1.309 508 S CA -0.637 57.556 58.200 -0.012 0.000 1.043 508 S CB 0.587 63.756 63.200 -0.051 0.000 0.939 508 S HN 0.514 nan 8.310 nan 0.000 0.504 509 K N 2.934 123.325 120.400 -0.015 0.000 1.991 509 K HA 0.081 4.401 4.320 -0.000 0.000 0.207 509 K C -0.052 176.542 176.600 -0.009 0.000 1.045 509 K CA 0.985 57.267 56.287 -0.009 0.000 0.937 509 K CB -0.467 32.023 32.500 -0.017 0.000 0.720 509 K HN 0.570 nan 8.250 nan 0.000 0.438 510 N N 2.456 121.144 118.700 -0.020 0.000 2.800 510 N HA 0.242 4.981 4.740 -0.000 0.000 0.240 510 N C -2.674 172.795 175.510 -0.070 0.000 1.096 510 N CA -1.212 51.824 53.050 -0.023 0.000 0.877 510 N CB 0.996 39.479 38.487 -0.007 0.000 1.138 510 N HN -0.026 nan 8.380 nan 0.000 0.509 511 P HA 0.065 nan 4.420 nan 0.000 0.271 511 P C -0.411 176.638 177.300 -0.420 0.000 1.233 511 P CA 0.049 62.931 63.100 -0.363 0.000 0.764 511 P CB 0.633 31.987 31.700 -0.577 0.000 0.825 512 D N 2.270 122.466 120.400 -0.340 0.000 2.412 512 D HA 0.104 4.744 4.640 -0.000 0.000 0.224 512 D C -0.165 175.976 176.300 -0.266 0.000 1.093 512 D CA -0.461 53.406 54.000 -0.221 0.000 0.850 512 D CB 0.307 41.041 40.800 -0.110 0.000 1.046 512 D HN 0.255 nan 8.370 nan 0.000 0.507 513 Y N 1.419 121.705 120.300 -0.023 0.000 2.490 513 Y HA -0.028 4.522 4.550 -0.000 0.000 0.281 513 Y C 2.506 178.390 175.900 -0.027 0.000 1.174 513 Y CA 0.424 58.503 58.100 -0.034 0.000 1.295 513 Y CB -0.013 38.425 38.460 -0.037 0.000 1.062 513 Y HN 0.424 nan 8.280 nan 0.000 0.522 514 S N -0.529 115.229 115.700 0.098 0.000 2.402 514 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 514 S C 0.913 175.561 174.600 0.080 0.000 1.021 514 S CA 0.486 58.737 58.200 0.085 0.000 0.974 514 S CB -0.958 62.281 63.200 0.064 0.000 0.800 514 S HN 0.368 nan 8.310 nan 0.000 0.484 515 C N 0.400 119.721 119.300 0.035 0.000 2.898 515 C HA 0.954 5.414 4.460 -0.000 0.000 0.304 515 C C -0.482 174.484 174.990 -0.040 0.000 1.237 515 C CA -0.628 58.419 59.018 0.047 0.000 1.529 515 C CB 1.111 28.992 27.740 0.234 0.000 2.021 515 C HN 0.704 nan 8.230 nan 0.000 0.474 516 V N -0.571 119.343 119.914 -0.000 0.000 3.130 516 V HA 0.921 5.041 4.120 -0.000 0.000 0.310 516 V C -0.523 175.581 176.094 0.016 0.000 1.158 516 V CA -0.307 61.947 62.300 -0.076 0.000 1.029 516 V CB 1.644 33.339 31.823 -0.213 0.000 1.057 516 V HN 1.014 nan 8.190 nan 0.000 0.436 517 T N 1.811 116.344 114.554 -0.034 0.000 2.809 517 T HA 0.646 4.996 4.350 -0.000 0.000 0.284 517 T C -0.609 174.002 174.700 -0.147 0.000 0.992 517 T CA -0.337 61.740 62.100 -0.038 0.000 0.957 517 T CB 1.386 70.285 68.868 0.051 0.000 0.942 517 T HN 0.754 nan 8.240 nan 0.000 0.439 518 V N 5.311 125.119 119.914 -0.176 0.000 2.394 518 V HA 0.519 4.639 4.120 -0.000 0.000 0.282 518 V C -0.095 175.911 176.094 -0.147 0.000 1.031 518 V CA -0.628 61.556 62.300 -0.193 0.000 0.881 518 V CB 1.243 32.942 31.823 -0.207 0.000 0.982 518 V HN 0.848 nan 8.190 nan 0.000 0.451 519 M N 4.600 124.111 119.600 -0.149 0.000 2.253 519 M HA 0.827 5.307 4.480 -0.000 0.000 0.314 519 M C -0.364 175.854 176.300 -0.137 0.000 1.019 519 M CA -0.330 54.887 55.300 -0.139 0.000 0.932 519 M CB 2.113 34.638 32.600 -0.124 0.000 1.606 519 M HN 0.735 nan 8.290 nan 0.000 0.430 520 A N 2.247 124.972 122.820 -0.158 0.000 2.594 520 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 520 A C -2.170 175.302 177.584 -0.187 0.000 1.105 520 A CA -0.610 51.356 52.037 -0.117 0.000 0.694 520 A CB 1.298 20.250 19.000 -0.079 0.000 1.291 520 A HN 0.692 nan 8.150 nan 0.000 0.410 521 Y N 0.347 120.659 120.300 0.020 0.000 2.341 521 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 521 Y C 0.059 175.968 175.900 0.015 0.000 0.997 521 Y CA -0.164 57.950 58.100 0.024 0.000 1.149 521 Y CB 1.763 40.245 38.460 0.038 0.000 1.171 521 Y HN 0.339 nan 8.280 nan 0.000 0.494 522 V N 5.808 125.821 119.914 0.165 0.000 2.350 522 V HA 0.264 4.384 4.120 -0.000 0.000 0.285 522 V C 0.074 176.234 176.094 0.109 0.000 1.014 522 V CA -1.033 61.330 62.300 0.105 0.000 0.831 522 V CB 0.515 32.373 31.823 0.059 0.000 1.000 522 V HN 1.024 nan 8.190 nan 0.000 0.433 523 N N 4.078 122.831 118.700 0.089 0.000 1.424 523 N HA -0.305 4.434 4.740 -0.000 0.000 0.147 523 N C 1.158 176.713 175.510 0.074 0.000 0.709 523 N CA 2.161 55.250 53.050 0.065 0.000 1.052 523 N CB -0.384 38.132 38.487 0.049 0.000 1.281 523 N HN 0.807 nan 8.380 nan 0.000 0.478 524 E N 1.476 121.717 120.200 0.069 0.000 2.442 524 E HA 0.098 4.448 4.350 -0.000 0.000 0.195 524 E C -0.532 176.161 176.600 0.155 0.000 1.030 524 E CA 0.379 56.818 56.400 0.066 0.000 0.869 524 E CB 0.112 29.836 29.700 0.041 0.000 0.857 524 E HN 0.299 nan 8.360 nan 0.000 0.505 525 D N 0.544 121.058 120.400 0.190 0.000 2.252 525 D HA 0.180 4.820 4.640 -0.000 0.000 0.245 525 D C -0.669 175.736 176.300 0.175 0.000 1.009 525 D CA -0.684 53.424 54.000 0.181 0.000 0.870 525 D CB 2.202 43.055 40.800 0.089 0.000 1.251 525 D HN -0.061 nan 8.370 nan 0.000 0.460 526 L N 1.840 123.092 121.223 0.047 0.000 2.380 526 L HA 0.255 4.595 4.340 -0.000 0.000 0.273 526 L C -1.047 175.762 176.870 -0.100 0.000 1.138 526 L CA 0.098 54.824 54.840 -0.191 0.000 0.832 526 L CB 0.893 42.821 42.059 -0.218 0.000 1.124 526 L HN 0.090 nan 8.230 nan 0.000 0.454 527 V N 5.883 125.722 119.914 -0.125 0.000 2.525 527 V HA 0.506 4.625 4.120 -0.000 0.000 0.299 527 V C -0.637 175.398 176.094 -0.099 0.000 1.034 527 V CA -0.643 61.611 62.300 -0.077 0.000 0.863 527 V CB 1.814 33.613 31.823 -0.040 0.000 0.999 527 V HN 0.549 nan 8.190 nan 0.000 0.423 528 V N 4.150 124.014 119.914 -0.084 0.000 2.487 528 V HA 0.833 4.953 4.120 -0.000 0.000 0.298 528 V C -0.115 175.931 176.094 -0.080 0.000 1.028 528 V CA -0.295 61.952 62.300 -0.089 0.000 0.860 528 V CB 2.092 33.864 31.823 -0.084 0.000 0.991 528 V HN 1.027 nan 8.190 nan 0.000 0.427 529 S N 1.872 117.517 115.700 -0.092 0.000 2.541 529 S HA 0.784 5.254 4.470 -0.000 0.000 0.271 529 S C -0.440 174.074 174.600 -0.144 0.000 1.133 529 S CA -0.623 57.518 58.200 -0.099 0.000 0.876 529 S CB 2.079 65.241 63.200 -0.063 0.000 1.105 529 S HN 0.895 nan 8.310 nan 0.000 0.470 530 T N -0.796 113.636 114.554 -0.203 0.000 2.934 530 T HA 0.902 5.252 4.350 -0.000 0.000 0.283 530 T C -0.001 174.499 174.700 -0.334 0.000 1.005 530 T CA -0.459 61.438 62.100 -0.337 0.000 1.041 530 T CB 1.211 69.716 68.868 -0.604 0.000 1.042 530 T HN 1.783 nan 8.240 nan 0.000 0.505 531 A N 0.432 123.002 122.820 -0.417 0.000 2.612 531 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 531 A C -0.479 176.914 177.584 -0.318 0.000 1.075 531 A CA -0.779 51.071 52.037 -0.312 0.000 0.680 531 A CB 0.797 19.774 19.000 -0.039 0.000 1.279 531 A HN 1.503 nan 8.150 nan 0.000 0.411 532 A N 0.110 122.870 122.820 -0.100 0.000 2.354 532 A HA 0.782 5.101 4.320 -0.000 0.000 0.269 532 A C 0.381 178.025 177.584 0.101 0.000 1.109 532 A CA 0.397 52.477 52.037 0.071 0.000 0.800 532 A CB 0.268 19.362 19.000 0.158 0.000 1.045 532 A HN 2.462 nan 8.150 nan 0.000 0.489 533 A N 2.345 125.232 122.820 0.112 0.000 2.423 533 A HA 0.819 5.139 4.320 -0.000 0.000 0.304 533 A C -0.420 177.223 177.584 0.099 0.000 1.104 533 A CA -0.620 51.504 52.037 0.145 0.000 0.757 533 A CB 1.098 20.194 19.000 0.159 0.000 1.313 533 A HN 0.812 nan 8.150 nan 0.000 0.423 534 M N 1.855 121.490 119.600 0.059 0.000 2.383 534 M HA 0.281 4.761 4.480 -0.000 0.000 0.325 534 M C 0.486 176.601 176.300 -0.308 0.000 1.092 534 M CA -0.616 54.693 55.300 0.014 0.000 0.961 534 M CB 1.988 34.718 32.600 0.216 0.000 1.672 534 M HN 0.503 nan 8.290 nan 0.000 0.438 535 V N 1.312 121.073 119.914 -0.256 0.000 2.256 535 V HA -0.165 3.955 4.120 -0.000 0.000 0.240 535 V C 0.188 175.907 176.094 -0.625 0.000 1.036 535 V CA 0.984 63.005 62.300 -0.465 0.000 1.008 535 V CB -1.011 30.609 31.823 -0.338 0.000 0.648 535 V HN 0.989 nan 8.190 nan 0.000 0.453 536 Y N 0.443 120.687 120.300 -0.095 0.000 2.980 536 Y HA 0.020 4.570 4.550 -0.000 0.000 0.199 536 Y C 0.752 176.597 175.900 -0.093 0.000 1.319 536 Y CA 0.518 58.571 58.100 -0.079 0.000 0.877 536 Y CB -2.221 36.206 38.460 -0.055 0.000 1.259 536 Y HN 0.903 nan 8.280 nan 0.000 0.437 537 G N 0.527 109.308 108.800 -0.031 0.000 2.650 537 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.264 537 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.264 537 G C 0.443 175.308 174.900 -0.059 0.000 1.263 537 G CA 0.535 45.629 45.100 -0.011 0.000 0.960 537 G HN 0.641 nan 8.290 nan 0.000 0.548 538 N N 1.511 120.202 118.700 -0.014 0.000 2.236 538 N HA 0.323 5.063 4.740 -0.000 0.000 0.196 538 N C 0.170 175.662 175.510 -0.030 0.000 1.114 538 N CA 1.175 54.212 53.050 -0.022 0.000 0.859 538 N CB 0.567 39.060 38.487 0.009 0.000 0.982 538 N HN 0.624 nan 8.380 nan 0.000 0.493 539 T N 0.012 114.552 114.554 -0.024 0.000 2.912 539 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 539 T C -1.026 173.472 174.700 -0.337 0.000 1.030 539 T CA -0.532 61.562 62.100 -0.010 0.000 1.020 539 T CB 2.296 71.311 68.868 0.244 0.000 1.056 539 T HN -0.169 nan 8.240 nan 0.000 0.480 540 L N 1.454 122.520 121.223 -0.262 0.000 2.410 540 L HA 0.716 5.055 4.340 -0.000 0.000 0.270 540 L C -0.827 175.942 176.870 -0.168 0.000 0.983 540 L CA -0.144 54.482 54.840 -0.357 0.000 0.822 540 L CB 2.239 44.290 42.059 -0.013 0.000 1.285 540 L HN 0.657 nan 8.230 nan 0.000 0.409 541 S N 3.484 119.069 115.700 -0.192 0.000 2.500 541 S HA 0.878 5.347 4.470 -0.000 0.000 0.301 541 S C -1.611 173.027 174.600 0.064 0.000 1.092 541 S CA -0.346 57.844 58.200 -0.017 0.000 1.030 541 S CB 1.261 64.721 63.200 0.432 0.000 1.031 541 S HN 0.524 nan 8.310 nan 0.000 0.483 542 Y N -0.879 119.474 120.300 0.088 0.000 2.656 542 Y HA 0.784 5.334 4.550 -0.000 0.000 0.334 542 Y C -0.526 175.421 175.900 0.079 0.000 1.179 542 Y CA -1.706 56.432 58.100 0.064 0.000 1.050 542 Y CB 0.300 38.784 38.460 0.040 0.000 1.308 542 Y HN 0.625 nan 8.280 nan 0.000 0.456 543 A N 1.432 124.390 122.820 0.230 0.000 2.388 543 A HA 0.657 4.977 4.320 -0.000 0.000 0.257 543 A C -0.135 177.604 177.584 0.258 0.000 1.095 543 A CA 0.022 52.169 52.037 0.183 0.000 0.791 543 A CB -0.021 19.046 19.000 0.111 0.000 1.029 543 A HN 1.435 nan 8.150 nan 0.000 0.489 544 V N 0.400 120.463 119.914 0.248 0.000 2.919 544 V HA 0.625 4.745 4.120 -0.000 0.000 0.316 544 V C 0.617 176.860 176.094 0.249 0.000 1.077 544 V CA -0.987 61.454 62.300 0.235 0.000 0.977 544 V CB 1.746 33.704 31.823 0.224 0.000 1.039 544 V HN 0.861 nan 8.190 nan 0.000 0.441 545 R N 0.220 120.820 120.500 0.166 0.000 2.300 545 R HA 0.279 4.618 4.340 -0.000 0.000 0.199 545 R C 0.562 177.024 176.300 0.270 0.000 0.920 545 R CA 0.630 56.815 56.100 0.142 0.000 1.046 545 R CB 0.503 30.828 30.300 0.041 0.000 0.984 545 R HN 0.880 nan 8.270 nan 0.000 0.493 546 T N -0.972 113.738 114.554 0.260 0.000 2.896 546 T HA 0.234 4.584 4.350 -0.000 0.000 0.297 546 T C 0.104 174.815 174.700 0.017 0.000 1.108 546 T CA -0.501 61.717 62.100 0.197 0.000 1.004 546 T CB 2.050 70.972 68.868 0.091 0.000 1.159 546 T HN 0.012 nan 8.240 nan 0.000 0.499 547 Q N 0.984 120.701 119.800 -0.138 0.000 2.360 547 Q HA 0.160 4.500 4.340 -0.000 0.000 0.202 547 Q C -0.218 175.733 176.000 -0.081 0.000 0.915 547 Q CA -0.116 55.549 55.803 -0.230 0.000 0.943 547 Q CB 0.330 28.857 28.738 -0.352 0.000 1.064 547 Q HN 0.566 nan 8.270 nan 0.000 0.511 548 D N 0.612 120.996 120.400 -0.027 0.000 2.414 548 D HA 0.132 4.772 4.640 -0.000 0.000 0.259 548 D C 0.307 176.625 176.300 0.030 0.000 1.269 548 D CA 0.113 54.116 54.000 0.005 0.000 1.028 548 D CB 0.335 41.147 40.800 0.020 0.000 1.093 548 D HN 0.132 nan 8.370 nan 0.000 0.545 549 G N 0.242 109.069 108.800 0.045 0.000 2.367 549 G HA2 0.228 4.188 3.960 -0.000 0.000 0.282 549 G HA3 0.228 4.188 3.960 -0.000 0.000 0.282 549 G C 0.296 175.238 174.900 0.069 0.000 1.140 549 G CA -0.091 45.054 45.100 0.074 0.000 1.088 549 G HN 0.309 nan 8.290 nan 0.000 0.431 550 M N 1.918 121.565 119.600 0.078 0.000 2.412 550 M HA 0.110 4.590 4.480 -0.000 0.000 0.315 550 M C 0.806 177.193 176.300 0.144 0.000 1.092 550 M CA -0.161 55.138 55.300 -0.001 0.000 0.974 550 M CB 0.581 33.001 32.600 -0.300 0.000 1.437 550 M HN 0.356 nan 8.290 nan 0.000 0.524 551 S N 1.239 117.076 115.700 0.229 0.000 2.596 551 S HA 0.237 4.707 4.470 -0.000 0.000 0.298 551 S C 1.192 175.850 174.600 0.097 0.000 1.255 551 S CA 1.007 59.344 58.200 0.229 0.000 1.083 551 S CB 0.158 63.466 63.200 0.179 0.000 0.837 551 S HN 0.797 nan 8.310 nan 0.000 0.499 552 G N 1.825 110.696 108.800 0.118 0.000 2.176 552 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.232 552 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.232 552 G C 0.210 175.235 174.900 0.208 0.000 0.986 552 G CA -0.221 44.925 45.100 0.076 0.000 0.643 552 G HN 1.236 nan 8.290 nan 0.000 0.522 553 A N 1.714 124.646 122.820 0.188 0.000 2.511 553 A HA 0.583 4.903 4.320 -0.000 0.000 0.242 553 A C -1.240 176.367 177.584 0.039 0.000 1.069 553 A CA -0.199 51.906 52.037 0.113 0.000 0.763 553 A CB 0.161 19.158 19.000 -0.005 0.000 1.001 553 A HN 0.287 nan 8.150 nan 0.000 0.498 554 P HA 0.213 nan 4.420 nan 0.000 0.271 554 P C -0.735 176.376 177.300 -0.315 0.000 1.216 554 P CA 0.037 62.763 63.100 -0.623 0.000 0.771 554 P CB 0.907 31.930 31.700 -1.129 0.000 0.864 555 V N 4.497 124.266 119.914 -0.242 0.000 2.328 555 V HA 0.197 4.317 4.120 -0.000 0.000 0.278 555 V C 0.527 176.506 176.094 -0.191 0.000 1.021 555 V CA -0.224 61.945 62.300 -0.219 0.000 0.838 555 V CB 0.862 32.564 31.823 -0.202 0.000 0.999 555 V HN 0.686 nan 8.190 nan 0.000 0.447 556 C N 4.145 123.334 119.300 -0.185 0.000 2.399 556 C HA 0.600 5.060 4.460 -0.000 0.000 0.348 556 C C 0.445 175.355 174.990 -0.133 0.000 1.183 556 C CA -0.803 58.132 59.018 -0.138 0.000 2.023 556 C CB 1.385 29.059 27.740 -0.110 0.000 2.361 556 C HN 0.998 nan 8.230 nan 0.000 0.521 557 D N 0.693 121.016 120.400 -0.128 0.000 2.414 557 D HA 0.102 4.742 4.640 -0.000 0.000 0.251 557 D C 0.970 177.105 176.300 -0.276 0.000 1.252 557 D CA -0.602 53.284 54.000 -0.190 0.000 0.999 557 D CB 0.360 41.058 40.800 -0.169 0.000 1.093 557 D HN 0.704 nan 8.370 nan 0.000 0.515 558 K N -1.153 118.939 120.400 -0.514 0.000 2.442 558 K HA -0.182 4.137 4.320 -0.000 0.000 0.198 558 K C 0.391 176.730 176.600 -0.434 0.000 1.044 558 K CA 1.065 56.858 56.287 -0.822 0.000 0.948 558 K CB -0.432 31.491 32.500 -0.962 0.000 0.762 558 K HN 0.378 nan 8.250 nan 0.000 0.472 559 Y N -0.884 119.403 120.300 -0.022 0.000 2.555 559 Y HA 0.302 4.852 4.550 -0.000 0.000 0.259 559 Y C 1.350 177.321 175.900 0.119 0.000 1.179 559 Y CA -0.475 57.698 58.100 0.121 0.000 1.230 559 Y CB -0.040 38.454 38.460 0.058 0.000 1.146 559 Y HN 0.469 nan 8.280 nan 0.000 0.526 560 C N 0.147 119.540 119.300 0.155 0.000 4.761 560 C HA -0.204 4.256 4.460 -0.000 0.000 0.250 560 C C 0.714 175.733 174.990 0.049 0.000 1.232 560 C CA -0.108 58.976 59.018 0.110 0.000 1.596 560 C CB -2.217 nan 27.740 nan 0.000 1.604 560 C HN 0.233 nan 8.230 nan 0.000 0.685 561 R N 0.740 121.261 120.500 0.034 0.000 2.308 561 R HA 0.567 4.906 4.340 -0.000 0.000 0.305 561 R C 0.215 176.499 176.300 -0.027 0.000 1.053 561 R CA -0.138 55.967 56.100 0.008 0.000 0.957 561 R CB 0.948 31.256 30.300 0.012 0.000 1.022 561 R HN 0.860 nan 8.270 nan 0.000 0.461 562 V N 4.947 124.848 119.914 -0.023 0.000 2.529 562 V HA -0.012 4.108 4.120 -0.000 0.000 0.292 562 V C 1.726 177.819 176.094 -0.001 0.000 1.028 562 V CA 0.237 62.500 62.300 -0.063 0.000 1.074 562 V CB -0.003 31.798 31.823 -0.037 0.000 0.958 562 V HN 0.672 nan 8.190 nan 0.000 0.481 563 L N 3.328 124.539 121.223 -0.020 0.000 2.388 563 L HA 0.556 4.896 4.340 -0.000 0.000 0.209 563 L C 0.988 177.938 176.870 0.134 0.000 1.061 563 L CA 1.044 55.918 54.840 0.056 0.000 0.834 563 L CB 0.047 42.126 42.059 0.033 0.000 1.029 563 L HN 0.808 nan 8.230 nan 0.000 0.473 564 A N -0.734 122.128 122.820 0.070 0.000 2.588 564 A HA 0.691 5.011 4.320 -0.000 0.000 0.290 564 A C -1.527 176.103 177.584 0.077 0.000 1.136 564 A CA -0.386 51.709 52.037 0.096 0.000 0.681 564 A CB 1.603 20.671 19.000 0.114 0.000 1.282 564 A HN -0.232 nan 8.150 nan 0.000 0.421 565 V N 1.635 121.619 119.914 0.117 0.000 2.350 565 V HA 0.308 4.428 4.120 -0.000 0.000 0.285 565 V C -0.000 176.191 176.094 0.162 0.000 1.014 565 V CA -0.371 62.024 62.300 0.158 0.000 0.831 565 V CB 0.900 32.795 31.823 0.122 0.000 1.000 565 V HN 0.973 nan 8.190 nan 0.000 0.433 566 H N 4.438 123.579 119.070 0.118 0.000 3.064 566 H HA 0.059 4.615 4.556 -0.000 0.000 0.329 566 H C 0.834 176.245 175.328 0.137 0.000 1.020 566 H CA 0.972 57.120 56.048 0.166 0.000 1.402 566 H CB 0.883 30.745 29.762 0.165 0.000 1.379 566 H HN 0.625 nan 8.280 nan 0.000 0.594 567 Q N 2.632 122.207 119.800 -0.375 0.000 2.622 567 Q HA 0.160 4.500 4.340 -0.000 0.000 0.208 567 Q C 0.315 176.252 176.000 -0.105 0.000 0.911 567 Q CA 0.837 56.584 55.803 -0.094 0.000 0.893 567 Q CB 0.461 29.155 28.738 -0.074 0.000 1.124 567 Q HN 0.657 nan 8.270 nan 0.000 0.634 568 T N 1.233 115.581 114.554 -0.343 0.000 2.792 568 T HA 0.435 4.785 4.350 -0.000 0.000 0.303 568 T C -1.871 172.766 174.700 -0.104 0.000 1.310 568 T CA -0.822 61.195 62.100 -0.137 0.000 1.007 568 T CB 1.253 70.044 68.868 -0.129 0.000 1.335 568 T HN 0.331 nan 8.240 nan 0.000 0.504 569 N N 0.702 119.404 118.700 0.003 0.000 2.258 569 N HA 0.411 5.151 4.740 -0.000 0.000 0.299 569 N C -1.154 174.327 175.510 -0.049 0.000 1.047 569 N CA -0.635 52.417 53.050 0.002 0.000 0.814 569 N CB 1.861 40.379 38.487 0.053 0.000 1.413 569 N HN 0.676 nan 8.380 nan 0.000 0.478 570 T N -1.096 113.422 114.554 -0.059 0.000 3.053 570 T HA 0.589 4.939 4.350 -0.000 0.000 0.363 570 T C 0.823 175.488 174.700 -0.057 0.000 1.239 570 T CA 0.160 62.223 62.100 -0.061 0.000 1.071 570 T CB 0.087 68.919 68.868 -0.059 0.000 1.089 570 T HN 1.042 nan 8.240 nan 0.000 0.527 571 G N 2.953 111.697 108.800 -0.094 0.000 2.514 571 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 571 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 571 G C -0.244 174.530 174.900 -0.210 0.000 1.150 571 G CA 0.076 45.097 45.100 -0.131 0.000 0.959 571 G HN 0.696 nan 8.290 nan 0.000 0.556 572 Y N 2.608 122.913 120.300 0.009 0.000 2.801 572 Y HA 0.503 5.053 4.550 -0.000 0.000 0.340 572 Y C 1.148 177.058 175.900 0.016 0.000 1.088 572 Y CA 0.699 58.810 58.100 0.019 0.000 1.444 572 Y CB 0.415 38.887 38.460 0.019 0.000 1.251 572 Y HN 0.380 nan 8.280 nan 0.000 0.522 573 T N 0.108 114.710 114.554 0.080 0.000 2.815 573 T HA 0.524 4.874 4.350 -0.000 0.000 0.289 573 T C 0.509 175.168 174.700 -0.068 0.000 1.000 573 T CA -0.747 61.360 62.100 0.011 0.000 0.958 573 T CB 1.108 69.971 68.868 -0.009 0.000 0.944 573 T HN 0.457 nan 8.240 nan 0.000 0.442 574 G N 1.303 109.994 108.800 -0.182 0.000 2.451 574 G HA2 0.660 4.620 3.960 -0.000 0.000 0.303 574 G HA3 0.660 4.620 3.960 -0.000 0.000 0.303 574 G C -0.201 174.293 174.900 -0.678 0.000 1.166 574 G CA -0.737 44.182 45.100 -0.300 0.000 0.884 574 G HN 0.874 nan 8.290 nan 0.000 0.514 575 G N -1.180 107.312 108.800 -0.513 0.000 2.591 575 G HA2 0.802 4.762 3.960 -0.000 0.000 0.306 575 G HA3 0.802 4.762 3.960 -0.000 0.000 0.306 575 G C -0.864 173.892 174.900 -0.240 0.000 1.334 575 G CA 0.097 44.987 45.100 -0.349 0.000 0.981 575 G HN 1.188 nan 8.290 nan 0.000 0.491 576 A N 0.873 123.683 122.820 -0.016 0.000 2.454 576 A HA 0.806 5.126 4.320 -0.000 0.000 0.302 576 A C -0.917 176.694 177.584 0.045 0.000 1.079 576 A CA -0.587 51.498 52.037 0.080 0.000 0.731 576 A CB 1.973 21.149 19.000 0.293 0.000 1.299 576 A HN 1.107 nan 8.150 nan 0.000 0.413 577 V N 2.418 122.355 119.914 0.039 0.000 2.383 577 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 577 V C 0.091 176.214 176.094 0.048 0.000 1.036 577 V CA -0.174 62.142 62.300 0.027 0.000 0.889 577 V CB 0.783 32.612 31.823 0.011 0.000 0.985 577 V HN 0.703 nan 8.190 nan 0.000 0.459 578 I N 5.333 125.925 120.570 0.038 0.000 2.775 578 I HA 0.054 4.224 4.170 -0.000 0.000 0.290 578 I C 0.231 176.412 176.117 0.107 0.000 1.203 578 I CA 0.902 62.252 61.300 0.083 0.000 1.433 578 I CB 0.370 38.395 38.000 0.042 0.000 1.354 578 I HN 0.534 nan 8.210 nan 0.000 0.579 579 I N 5.887 126.547 120.570 0.150 0.000 2.437 579 I HA 0.343 4.513 4.170 -0.000 0.000 0.298 579 I C -0.746 175.500 176.117 0.214 0.000 0.984 579 I CA -0.232 61.171 61.300 0.172 0.000 1.214 579 I CB 1.295 39.411 38.000 0.194 0.000 1.365 579 I HN 0.568 nan 8.210 nan 0.000 0.469 580 D N 6.856 127.396 120.400 0.233 0.000 2.671 580 D HA 0.446 5.086 4.640 -0.000 0.000 0.232 580 D C -2.159 174.335 176.300 0.324 0.000 1.114 580 D CA -1.956 52.184 54.000 0.232 0.000 0.858 580 D CB 2.725 43.630 40.800 0.174 0.000 1.544 580 D HN 0.129 nan 8.370 nan 0.000 0.471 581 P HA -0.124 nan 4.420 nan 0.000 0.218 581 P C 1.040 178.510 177.300 0.284 0.000 1.146 581 P CA 1.577 64.842 63.100 0.276 0.000 0.813 581 P CB 0.007 31.768 31.700 0.101 0.000 0.778 582 T N -4.856 109.821 114.554 0.205 0.000 3.072 582 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 582 T C 1.298 176.100 174.700 0.170 0.000 1.127 582 T CA 0.803 63.000 62.100 0.161 0.000 1.107 582 T CB -0.725 68.214 68.868 0.119 0.000 0.910 582 T HN 0.033 nan 8.240 nan 0.000 0.513 583 D N 0.396 120.918 120.400 0.204 0.000 2.317 583 D HA 0.082 4.722 4.640 -0.000 0.000 0.211 583 D C 1.250 177.489 176.300 -0.101 0.000 0.966 583 D CA 0.458 54.556 54.000 0.163 0.000 0.876 583 D CB -0.287 40.643 40.800 0.217 0.000 0.927 583 D HN 0.436 nan 8.370 nan 0.000 0.519 584 F N 0.435 120.141 119.950 -0.407 0.000 2.293 584 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 584 F C 1.190 176.338 175.800 -1.085 0.000 1.086 584 F CA 0.956 58.296 58.000 -1.100 0.000 1.375 584 F CB 0.182 38.681 39.000 -0.836 0.000 1.045 584 F HN -0.041 nan 8.300 nan 0.000 0.516 585 H N -1.505 117.463 119.070 -0.170 0.000 2.895 585 H HA 0.324 4.880 4.556 -0.000 0.000 0.373 585 H C -2.171 172.898 175.328 -0.432 0.000 1.174 585 H CA -1.927 53.855 56.048 -0.443 0.000 1.144 585 H CB 1.360 30.974 29.762 -0.247 0.000 1.793 585 H HN -0.221 nan 8.280 nan 0.000 0.551 586 P HA 0.000 nan 4.420 nan 0.000 0.216 586 P CA 0.000 62.974 63.100 -0.209 0.000 0.800 586 P CB 0.000 31.554 31.700 -0.243 0.000 0.726