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_B 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 0.000 176.347 176.600 -0.422 0.000 0.988 -7 K CA 0.000 56.179 56.287 -0.180 0.000 0.838 -7 K CB 0.000 32.391 32.500 -0.183 0.000 1.064 -6 H N 0.679 119.682 119.070 -0.112 0.000 2.731 -6 H HA 0.390 4.946 4.556 0.001 0.000 0.368 -6 H C -0.688 174.469 175.328 -0.284 0.000 1.168 -6 H CA -0.690 55.265 56.048 -0.155 0.000 1.181 -6 H CB 1.196 30.941 29.762 -0.028 0.000 1.743 -6 H HN 0.290 nan 8.280 nan 0.000 0.547 -5 H N 1.906 120.924 119.070 -0.087 0.000 2.911 -5 H HA 0.087 4.643 4.556 0.000 0.000 0.273 -5 H C -0.311 174.754 175.328 -0.438 0.000 1.157 -5 H CA -0.332 55.472 56.048 -0.406 0.000 1.402 -5 H CB -0.394 29.023 29.762 -0.574 0.000 1.463 -5 H HN 0.709 nan 8.280 nan 0.000 0.475 -4 H N 0.887 119.890 119.070 -0.113 0.000 2.741 -4 H HA 0.332 4.888 4.556 0.001 0.000 0.261 -4 H C -0.183 175.007 175.328 -0.230 0.000 1.365 -4 H CA -0.564 55.389 56.048 -0.159 0.000 1.266 -4 H CB -0.196 29.523 29.762 -0.073 0.000 1.485 -4 H HN 0.563 nan 8.280 nan 0.000 0.529 -3 H N 1.459 120.314 119.070 -0.358 0.000 2.499 -3 H HA 0.387 4.943 4.556 0.000 0.000 0.352 -3 H C 0.042 174.971 175.328 -0.666 0.000 1.237 -3 H CA -0.984 54.806 56.048 -0.430 0.000 1.343 -3 H CB 1.170 30.792 29.762 -0.233 0.000 1.578 -3 H HN 0.629 nan 8.280 nan 0.000 0.577 -2 H N -0.684 118.407 119.070 0.034 0.000 2.946 -2 H HA 0.209 4.766 4.556 0.000 0.000 0.365 -2 H C -0.124 175.194 175.328 -0.016 0.000 1.197 -2 H CA -0.667 55.335 56.048 -0.076 0.000 1.131 -2 H CB 1.380 31.048 29.762 -0.157 0.000 1.849 -2 H HN 0.870 nan 8.280 nan 0.000 0.555 433 K N 6.567 127.010 120.400 0.072 0.000 2.624 433 K HA 0.365 4.685 4.320 0.000 0.000 0.200 433 K C -2.155 174.497 176.600 0.087 0.000 1.036 433 K CA -1.442 54.901 56.287 0.092 0.000 1.029 433 K CB 1.565 34.134 32.500 0.116 0.000 1.317 433 K HN 0.182 nan 8.250 nan 0.000 0.555 434 P HA -0.100 nan 4.420 nan 0.000 0.226 434 P C 1.182 178.567 177.300 0.142 0.000 1.153 434 P CA 0.712 63.836 63.100 0.040 0.000 0.777 434 P CB 0.336 32.034 31.700 -0.004 0.000 0.794 435 G N -0.013 108.901 108.800 0.189 0.000 2.744 435 G HA2 -0.026 3.935 3.960 0.000 0.000 0.211 435 G HA3 -0.026 3.935 3.960 0.000 0.000 0.211 435 G C 1.345 176.515 174.900 0.450 0.000 1.143 435 G CA 0.513 45.793 45.100 0.300 0.000 0.788 435 G HN 0.323 nan 8.290 nan 0.000 0.534 436 A N -0.139 122.904 122.820 0.370 0.000 2.238 436 A HA 0.517 4.837 4.320 0.000 0.000 0.208 436 A C 0.854 178.773 177.584 0.558 0.000 1.177 436 A CA -0.081 52.249 52.037 0.489 0.000 0.804 436 A CB -0.081 19.118 19.000 0.332 0.000 0.823 436 A HN 0.307 nan 8.150 nan 0.000 0.482 437 L N 0.136 121.651 121.223 0.486 0.000 2.343 437 L HA 0.495 4.835 4.340 0.000 0.000 0.275 437 L C 0.159 177.391 176.870 0.604 0.000 1.056 437 L CA -0.868 54.214 54.840 0.402 0.000 0.804 437 L CB 1.501 43.685 42.059 0.208 0.000 1.203 437 L HN 0.524 nan 8.230 nan 0.000 0.440 438 C N 0.191 119.702 119.300 0.352 0.000 3.213 438 C HA 0.822 5.282 4.460 0.000 0.000 0.319 438 C C -0.410 174.704 174.990 0.207 0.000 1.386 438 C CA -0.854 58.367 59.018 0.339 0.000 1.494 438 C CB 1.355 29.177 27.740 0.136 0.000 1.905 438 C HN 0.451 nan 8.230 nan 0.000 0.456 439 V N 2.506 122.477 119.914 0.094 0.000 2.435 439 V HA 0.469 4.589 4.120 0.000 0.000 0.290 439 V C -0.218 175.890 176.094 0.022 0.000 1.030 439 V CA -0.285 62.036 62.300 0.035 0.000 0.881 439 V CB 1.338 33.123 31.823 -0.063 0.000 0.983 439 V HN 0.696 nan 8.190 nan 0.000 0.445 440 I N 3.648 124.219 120.570 0.003 0.000 2.353 440 I HA 0.430 4.601 4.170 0.000 0.000 0.293 440 I C -0.221 175.895 176.117 -0.002 0.000 0.992 440 I CA -0.174 61.117 61.300 -0.014 0.000 1.268 440 I CB 1.293 39.259 38.000 -0.056 0.000 1.387 440 I HN 0.714 nan 8.210 nan 0.000 0.478 441 D N 4.383 124.789 120.400 0.011 0.000 2.505 441 D HA 0.626 5.266 4.640 0.000 0.000 0.249 441 D C -0.539 175.772 176.300 0.018 0.000 1.082 441 D CA -0.163 53.845 54.000 0.014 0.000 0.839 441 D CB 1.694 42.505 40.800 0.019 0.000 1.317 441 D HN 0.718 nan 8.370 nan 0.000 0.497 442 T N 0.341 114.903 114.554 0.014 0.000 2.887 442 T HA 0.510 4.860 4.350 0.000 0.000 0.292 442 T C -2.055 172.656 174.700 0.018 0.000 1.087 442 T CA -1.715 60.397 62.100 0.019 0.000 1.009 442 T CB 1.516 70.391 68.868 0.012 0.000 1.203 442 T HN 0.036 nan 8.240 nan 0.000 0.518 443 P HA -0.023 nan 4.420 nan 0.000 0.218 443 P C 0.923 178.232 177.300 0.015 0.000 1.148 443 P CA 1.063 64.172 63.100 0.016 0.000 0.822 443 P CB 0.068 31.778 31.700 0.017 0.000 0.784 444 E N -1.110 119.100 120.200 0.017 0.000 2.285 444 E HA 0.253 4.604 4.350 0.000 0.000 0.194 444 E C 1.274 177.887 176.600 0.021 0.000 0.997 444 E CA 0.810 57.221 56.400 0.019 0.000 0.845 444 E CB -0.250 29.464 29.700 0.022 0.000 0.782 444 E HN 0.254 nan 8.360 nan 0.000 0.491 445 G N -0.938 107.874 108.800 0.019 0.000 2.333 445 G HA2 0.238 4.198 3.960 0.000 0.000 0.288 445 G HA3 0.238 4.198 3.960 0.000 0.000 0.288 445 G C -1.494 173.415 174.900 0.016 0.000 1.286 445 G CA -1.049 44.064 45.100 0.021 0.000 0.865 445 G HN -0.055 nan 8.290 nan 0.000 0.506 446 K N -0.776 119.636 120.400 0.019 0.000 2.328 446 K HA 0.733 5.054 4.320 0.000 0.000 0.246 446 K C -0.104 176.504 176.600 0.015 0.000 0.955 446 K CA -0.402 55.893 56.287 0.013 0.000 0.817 446 K CB 2.479 34.988 32.500 0.016 0.000 1.208 446 K HN 0.969 nan 8.250 nan 0.000 0.432 447 G N 0.039 108.841 108.800 0.003 0.000 2.866 447 G HA2 0.423 4.383 3.960 0.000 0.000 0.289 447 G HA3 0.423 4.383 3.960 0.000 0.000 0.289 447 G C -1.197 173.723 174.900 0.033 0.000 1.396 447 G CA -0.406 44.696 45.100 0.003 0.000 0.848 447 G HN 0.361 nan 8.290 nan 0.000 0.515 448 T N -0.306 114.278 114.554 0.051 0.000 2.875 448 T HA 0.649 4.999 4.350 0.000 0.000 0.284 448 T C 0.403 175.133 174.700 0.049 0.000 0.995 448 T CA 0.204 62.364 62.100 0.099 0.000 1.060 448 T CB 1.394 70.333 68.868 0.118 0.000 0.967 448 T HN 0.860 nan 8.240 nan 0.000 0.476 449 G N 1.527 110.345 108.800 0.030 0.000 2.537 449 G HA2 0.791 4.752 3.960 0.000 0.000 0.308 449 G HA3 0.791 4.752 3.960 0.000 0.000 0.308 449 G C -1.441 173.432 174.900 -0.044 0.000 1.237 449 G CA -0.942 44.093 45.100 -0.107 0.000 0.968 449 G HN 0.668 nan 8.290 nan 0.000 0.481 450 F N -1.465 118.321 119.950 -0.274 0.000 2.591 450 F HA 0.746 5.274 4.527 0.000 0.000 0.309 450 F C -1.493 174.133 175.800 -0.291 0.000 1.098 450 F CA -2.162 55.688 58.000 -0.251 0.000 0.937 450 F CB 1.253 40.219 39.000 -0.057 0.000 1.250 450 F HN 0.314 nan 8.300 nan 0.000 0.447 451 F N 1.791 121.843 119.950 0.171 0.000 2.427 451 F HA 0.546 5.074 4.527 0.001 0.000 0.352 451 F C 0.650 176.566 175.800 0.195 0.000 1.100 451 F CA -0.251 57.794 58.000 0.075 0.000 1.191 451 F CB 1.387 40.393 39.000 0.011 0.000 1.128 451 F HN 0.660 nan 8.300 nan 0.000 0.533 452 S N 2.277 118.170 115.700 0.322 0.000 2.668 452 S HA 0.595 5.065 4.470 0.000 0.000 0.277 452 S C 0.139 174.909 174.600 0.284 0.000 1.170 452 S CA 0.024 58.432 58.200 0.346 0.000 0.994 452 S CB 0.584 64.086 63.200 0.504 0.000 1.051 452 S HN 1.310 nan 8.310 nan 0.000 0.484 453 G N 5.119 114.021 108.800 0.169 0.000 2.591 453 G HA2 -0.350 3.610 3.960 0.000 0.000 0.298 453 G HA3 -0.350 3.610 3.960 0.000 0.000 0.298 453 G C 0.539 175.509 174.900 0.118 0.000 1.195 453 G CA 0.798 45.958 45.100 0.099 0.000 0.989 453 G HN 0.845 nan 8.290 nan 0.000 0.551 454 N N 1.829 120.600 118.700 0.119 0.000 2.322 454 N HA 0.196 4.936 4.740 0.000 0.000 0.194 454 N C -0.206 175.385 175.510 0.135 0.000 1.126 454 N CA 0.761 53.876 53.050 0.108 0.000 0.845 454 N CB 0.128 38.663 38.487 0.080 0.000 0.976 454 N HN 0.462 nan 8.380 nan 0.000 0.475 455 D N -0.275 120.236 120.400 0.186 0.000 2.272 455 D HA 0.325 4.966 4.640 0.000 0.000 0.247 455 D C -0.114 176.230 176.300 0.074 0.000 0.990 455 D CA -0.342 53.753 54.000 0.159 0.000 0.931 455 D CB 1.926 42.891 40.800 0.275 0.000 1.195 455 D HN 0.013 nan 8.370 nan 0.000 0.477 456 I N 1.148 121.676 120.570 -0.071 0.000 2.378 456 I HA 0.245 4.416 4.170 0.000 0.000 0.291 456 I C -0.309 175.551 176.117 -0.428 0.000 0.992 456 I CA -0.825 60.286 61.300 -0.315 0.000 1.154 456 I CB 1.770 39.565 38.000 -0.342 0.000 1.315 456 I HN -0.123 nan 8.210 nan 0.000 0.448 457 V N 4.836 124.289 119.914 -0.769 0.000 2.581 457 V HA 0.680 4.801 4.120 0.000 0.000 0.303 457 V C -0.003 175.558 176.094 -0.889 0.000 1.041 457 V CA -0.284 61.406 62.300 -1.017 0.000 0.907 457 V CB 1.842 32.809 31.823 -1.427 0.000 0.994 457 V HN 0.853 nan 8.190 nan 0.000 0.442 458 T N 1.918 116.108 114.554 -0.608 0.000 2.665 458 T HA 0.696 5.046 4.350 0.000 0.000 0.303 458 T C -0.870 173.654 174.700 -0.294 0.000 1.334 458 T CA 0.198 62.097 62.100 -0.336 0.000 1.011 458 T CB 1.660 70.366 68.868 -0.271 0.000 1.573 458 T HN 1.091 nan 8.240 nan 0.000 0.492 459 A N 0.843 123.530 122.820 -0.220 0.000 2.388 459 A HA 0.662 4.982 4.320 0.000 0.000 0.257 459 A C 1.659 179.075 177.584 -0.280 0.000 1.095 459 A CA 0.416 52.317 52.037 -0.228 0.000 0.791 459 A CB -0.093 18.753 19.000 -0.257 0.000 1.029 459 A HN 1.277 nan 8.150 nan 0.000 0.489 460 A N 1.458 124.165 122.820 -0.189 0.000 1.917 460 A HA -0.230 4.090 4.320 0.000 0.000 0.219 460 A C 1.849 179.370 177.584 -0.105 0.000 1.182 460 A CA 2.046 53.995 52.037 -0.147 0.000 0.633 460 A CB -1.100 17.845 19.000 -0.093 0.000 0.819 460 A HN 1.130 nan 8.150 nan 0.000 0.448 461 H N -1.236 117.794 119.070 -0.066 0.000 2.524 461 H HA 0.032 4.589 4.556 0.001 0.000 0.282 461 H C 1.745 177.051 175.328 -0.036 0.000 1.016 461 H CA 1.348 57.369 56.048 -0.046 0.000 1.270 461 H CB -0.711 29.030 29.762 -0.036 0.000 1.394 461 H HN 0.244 nan 8.280 nan 0.000 0.568 462 V N 1.223 120.869 119.914 -0.447 0.000 2.358 462 V HA -0.201 3.919 4.120 0.000 0.000 0.246 462 V C 2.865 178.884 176.094 -0.124 0.000 1.047 462 V CA 1.387 63.532 62.300 -0.260 0.000 1.035 462 V CB -0.427 31.230 31.823 -0.275 0.000 0.658 462 V HN 0.274 nan 8.190 nan 0.000 0.452 463 V N -0.563 119.273 119.914 -0.131 0.000 2.407 463 V HA 0.185 4.306 4.120 0.000 0.000 0.245 463 V C 1.821 177.887 176.094 -0.047 0.000 1.041 463 V CA 1.410 63.657 62.300 -0.088 0.000 1.040 463 V CB -0.838 30.915 31.823 -0.115 0.000 0.671 463 V HN 0.735 nan 8.190 nan 0.000 0.455 464 G N 0.824 109.601 108.800 -0.037 0.000 2.591 464 G HA2 -0.377 3.583 3.960 0.000 0.000 0.298 464 G HA3 -0.377 3.583 3.960 0.000 0.000 0.298 464 G C 0.582 175.472 174.900 -0.016 0.000 1.195 464 G CA 0.586 45.680 45.100 -0.010 0.000 0.989 464 G HN 0.389 nan 8.290 nan 0.000 0.551 465 N N 2.142 120.840 118.700 -0.003 0.000 2.336 465 N HA 0.045 4.785 4.740 0.000 0.000 0.189 465 N C 0.585 176.101 175.510 0.009 0.000 1.113 465 N CA 0.343 53.393 53.050 0.001 0.000 0.858 465 N CB -0.205 38.287 38.487 0.008 0.000 0.970 465 N HN 0.570 nan 8.380 nan 0.000 0.471 466 N N -0.035 118.671 118.700 0.011 0.000 2.454 466 N HA -0.027 4.713 4.740 0.000 0.000 0.254 466 N C 1.435 176.957 175.510 0.021 0.000 1.228 466 N CA 0.437 53.507 53.050 0.032 0.000 0.900 466 N CB 0.830 39.338 38.487 0.035 0.000 1.089 466 N HN 0.136 nan 8.380 nan 0.000 0.449 467 T N -1.598 112.999 114.554 0.073 0.000 3.040 467 T HA 0.186 4.536 4.350 0.000 0.000 0.252 467 T C 0.048 174.647 174.700 -0.169 0.000 1.064 467 T CA 0.480 62.584 62.100 0.006 0.000 1.110 467 T CB -0.043 68.908 68.868 0.140 0.000 0.921 467 T HN 0.266 nan 8.240 nan 0.000 0.480 468 F N 1.553 121.508 119.950 0.008 0.000 2.576 468 F HA 0.663 5.190 4.527 0.001 0.000 0.313 468 F C -0.512 175.291 175.800 0.005 0.000 1.078 468 F CA -1.366 56.640 58.000 0.011 0.000 0.921 468 F CB 2.471 41.481 39.000 0.018 0.000 1.232 468 F HN 0.027 nan 8.300 nan 0.000 0.459 469 V N -0.484 119.529 119.914 0.165 0.000 3.040 469 V HA 0.636 4.756 4.120 0.000 0.000 0.312 469 V C -1.021 175.140 176.094 0.112 0.000 1.115 469 V CA -1.000 61.358 62.300 0.096 0.000 0.998 469 V CB 1.923 33.758 31.823 0.020 0.000 1.042 469 V HN 0.662 nan 8.190 nan 0.000 0.433 470 N N 1.264 120.014 118.700 0.084 0.000 2.499 470 N HA 0.608 5.348 4.740 0.000 0.000 0.281 470 N C -0.781 174.783 175.510 0.090 0.000 1.098 470 N CA -0.170 52.935 53.050 0.092 0.000 0.979 470 N CB 1.794 40.320 38.487 0.066 0.000 1.121 470 N HN 0.678 nan 8.380 nan 0.000 0.466 471 V N 1.499 121.501 119.914 0.146 0.000 2.487 471 V HA 0.277 4.397 4.120 0.000 0.000 0.298 471 V C -0.169 176.078 176.094 0.256 0.000 1.028 471 V CA -0.864 61.531 62.300 0.158 0.000 0.860 471 V CB 1.922 33.824 31.823 0.132 0.000 0.991 471 V HN 0.702 nan 8.190 nan 0.000 0.427 472 C N 6.244 125.660 119.300 0.193 0.000 2.303 472 C HA 0.775 5.235 4.460 0.000 0.000 0.326 472 C C -0.981 174.189 174.990 0.300 0.000 1.285 472 C CA -0.479 58.659 59.018 0.200 0.000 1.675 472 C CB -0.039 27.736 27.740 0.058 0.000 2.289 472 C HN 0.874 nan 8.230 nan 0.000 0.512 473 Y N 4.237 124.670 120.300 0.222 0.000 2.401 473 Y HA 0.345 4.896 4.550 0.000 0.000 0.330 473 Y C 0.438 176.451 175.900 0.188 0.000 1.071 473 Y CA -0.275 57.964 58.100 0.231 0.000 1.049 473 Y CB 0.854 39.505 38.460 0.319 0.000 1.239 473 Y HN 0.834 nan 8.280 nan 0.000 0.437 474 E N 4.153 124.145 120.200 -0.345 0.000 2.403 474 E HA -0.265 4.085 4.350 0.000 0.000 0.241 474 E C 1.022 177.581 176.600 -0.068 0.000 1.201 474 E CA 1.652 57.903 56.400 -0.247 0.000 0.721 474 E CB -1.345 28.178 29.700 -0.294 0.000 1.245 474 E HN 1.371 nan 8.360 nan 0.000 0.392 475 G N -0.998 107.776 108.800 -0.043 0.000 2.176 475 G HA2 -0.312 3.648 3.960 0.000 0.000 0.253 475 G HA3 -0.312 3.648 3.960 0.000 0.000 0.253 475 G C -0.070 174.819 174.900 -0.019 0.000 0.979 475 G CA 0.309 45.391 45.100 -0.030 0.000 0.641 475 G HN 0.291 nan 8.290 nan 0.000 0.530 476 L N 1.707 122.939 121.223 0.015 0.000 2.322 476 L HA 0.816 5.156 4.340 0.000 0.000 0.281 476 L C 0.375 177.190 176.870 -0.092 0.000 1.014 476 L CA -1.045 53.741 54.840 -0.089 0.000 0.815 476 L CB 1.175 43.126 42.059 -0.180 0.000 1.247 476 L HN 0.158 nan 8.230 nan 0.000 0.421 477 M N 5.150 124.658 119.600 -0.153 0.000 2.216 477 M HA 0.322 4.802 4.480 0.000 0.000 0.356 477 M C -1.288 174.896 176.300 -0.194 0.000 1.205 477 M CA -0.082 55.178 55.300 -0.066 0.000 1.122 477 M CB 0.845 33.433 32.600 -0.019 0.000 1.571 477 M HN 0.487 nan 8.290 nan 0.000 0.464 478 Y N 0.075 120.409 120.300 0.058 0.000 2.562 478 Y HA 0.384 4.934 4.550 0.001 0.000 0.343 478 Y C -0.016 175.924 175.900 0.066 0.000 1.025 478 Y CA -1.000 57.135 58.100 0.059 0.000 1.082 478 Y CB 1.565 40.067 38.460 0.070 0.000 1.264 478 Y HN 0.564 nan 8.280 nan 0.000 0.478 479 E N 1.268 121.610 120.200 0.237 0.000 2.197 479 E HA 0.698 5.049 4.350 0.000 0.000 0.281 479 E C -1.098 175.655 176.600 0.256 0.000 0.995 479 E CA -0.753 55.774 56.400 0.213 0.000 0.808 479 E CB 1.491 31.282 29.700 0.150 0.000 1.093 479 E HN 0.630 nan 8.360 nan 0.000 0.394 480 A N 3.341 126.310 122.820 0.249 0.000 2.449 480 A HA 0.438 4.758 4.320 0.000 0.000 0.302 480 A C -0.931 176.687 177.584 0.056 0.000 1.048 480 A CA -0.773 51.358 52.037 0.157 0.000 0.708 480 A CB 1.370 20.411 19.000 0.068 0.000 1.274 480 A HN 0.528 nan 8.150 nan 0.000 0.410 481 K N 1.849 122.168 120.400 -0.136 0.000 2.201 481 K HA 0.518 4.838 4.320 0.000 0.000 0.278 481 K C -0.674 175.724 176.600 -0.336 0.000 1.027 481 K CA -0.441 55.489 56.287 -0.595 0.000 0.909 481 K CB 0.955 33.095 32.500 -0.601 0.000 1.062 481 K HN 0.481 nan 8.250 nan 0.000 0.465 482 V N 5.751 125.449 119.914 -0.359 0.000 2.529 482 V HA 0.013 4.133 4.120 0.000 0.000 0.292 482 V C 1.530 177.551 176.094 -0.122 0.000 1.028 482 V CA 0.278 62.468 62.300 -0.183 0.000 1.074 482 V CB 0.890 32.623 31.823 -0.150 0.000 0.958 482 V HN 0.885 nan 8.190 nan 0.000 0.481 483 R N 3.649 124.135 120.500 -0.022 0.000 2.087 483 R HA 0.093 4.434 4.340 0.000 0.000 0.216 483 R C -0.243 176.151 176.300 0.157 0.000 1.114 483 R CA 0.457 56.584 56.100 0.046 0.000 1.002 483 R CB 0.361 30.703 30.300 0.071 0.000 0.903 483 R HN 0.639 nan 8.270 nan 0.000 0.445 484 Y N 0.247 120.560 120.300 0.022 0.000 2.442 484 Y HA 0.378 4.929 4.550 0.000 0.000 0.330 484 Y C -1.640 174.317 175.900 0.095 0.000 1.100 484 Y CA -1.424 56.703 58.100 0.044 0.000 1.034 484 Y CB 1.844 40.299 38.460 -0.008 0.000 1.285 484 Y HN -0.100 nan 8.280 nan 0.000 0.440 485 M N 8.898 128.271 119.600 -0.378 0.000 2.016 485 M HA 0.337 4.817 4.480 0.000 0.000 0.315 485 M C -2.661 173.266 176.300 -0.622 0.000 0.930 485 M CA -1.670 53.385 55.300 -0.409 0.000 0.899 485 M CB 0.722 33.210 32.600 -0.187 0.000 1.401 485 M HN 0.446 nan 8.290 nan 0.000 0.386 486 P HA 0.209 nan 4.420 nan 0.000 0.286 486 P C 0.526 177.710 177.300 -0.195 0.000 1.293 486 P CA -0.178 62.623 63.100 -0.498 0.000 0.770 486 P CB 1.404 32.919 31.700 -0.309 0.000 1.206 487 E N -0.321 119.832 120.200 -0.078 0.000 2.077 487 E HA -0.113 4.237 4.350 0.000 0.000 0.193 487 E C 0.412 176.988 176.600 -0.040 0.000 0.989 487 E CA 0.862 57.239 56.400 -0.040 0.000 0.800 487 E CB -0.018 29.681 29.700 -0.002 0.000 0.746 487 E HN 0.318 nan 8.360 nan 0.000 0.452 488 K N 1.408 121.790 120.400 -0.031 0.000 2.469 488 K HA -0.060 4.260 4.320 0.000 0.000 0.274 488 K C -0.396 176.167 176.600 -0.062 0.000 0.983 488 K CA 0.013 56.284 56.287 -0.027 0.000 0.974 488 K CB 0.366 32.866 32.500 -0.001 0.000 0.913 488 K HN 0.021 nan 8.250 nan 0.000 0.493 489 D N 2.833 123.205 120.400 -0.046 0.000 2.982 489 D HA 0.110 4.750 4.640 0.000 0.000 0.238 489 D C -0.270 175.973 176.300 -0.096 0.000 1.168 489 D CA 0.543 54.513 54.000 -0.050 0.000 0.947 489 D CB -0.490 40.307 40.800 -0.004 0.000 1.147 489 D HN 0.256 nan 8.370 nan 0.000 0.450 490 I N 0.054 120.521 120.570 -0.172 0.000 2.740 490 I HA 0.588 4.759 4.170 0.000 0.000 0.303 490 I C -0.226 175.628 176.117 -0.438 0.000 1.044 490 I CA -1.158 59.948 61.300 -0.322 0.000 1.064 490 I CB 2.138 39.911 38.000 -0.378 0.000 1.249 490 I HN -0.098 nan 8.210 nan 0.000 0.433 491 A N 4.680 127.154 122.820 -0.576 0.000 2.371 491 A HA 0.841 5.162 4.320 0.000 0.000 0.311 491 A C -1.444 175.697 177.584 -0.738 0.000 1.068 491 A CA -0.325 51.411 52.037 -0.501 0.000 0.744 491 A CB 0.762 19.571 19.000 -0.317 0.000 1.239 491 A HN 0.484 nan 8.150 nan 0.000 0.435 492 F N 1.680 121.481 119.950 -0.249 0.000 2.426 492 F HA 0.584 5.111 4.527 0.000 0.000 0.348 492 F C -0.038 175.665 175.800 -0.161 0.000 1.124 492 F CA -0.310 57.550 58.000 -0.232 0.000 1.008 492 F CB 1.705 40.587 39.000 -0.197 0.000 1.139 492 F HN 0.320 nan 8.300 nan 0.000 0.452 493 I N 2.456 123.007 120.570 -0.032 0.000 2.378 493 I HA 0.262 4.432 4.170 0.000 0.000 0.291 493 I C -0.014 176.095 176.117 -0.013 0.000 0.992 493 I CA -0.582 60.684 61.300 -0.057 0.000 1.154 493 I CB 1.916 39.845 38.000 -0.118 0.000 1.315 493 I HN 0.487 nan 8.210 nan 0.000 0.448 494 T N 4.952 119.501 114.554 -0.008 0.000 2.817 494 T HA -0.040 4.311 4.350 0.000 0.000 0.295 494 T C 0.041 174.753 174.700 0.019 0.000 0.958 494 T CA -0.055 62.057 62.100 0.019 0.000 1.157 494 T CB 0.079 68.953 68.868 0.011 0.000 0.898 494 T HN 0.643 nan 8.240 nan 0.000 0.536 495 C N 7.696 127.023 119.300 0.045 0.000 2.633 495 C HA 0.240 4.700 4.460 0.000 0.000 0.415 495 C C -1.899 173.100 174.990 0.016 0.000 1.393 495 C CA -1.767 57.281 59.018 0.049 0.000 1.700 495 C CB -0.652 27.153 27.740 0.109 0.000 2.541 495 C HN 0.630 nan 8.230 nan 0.000 0.603 496 P HA 0.138 nan 4.420 nan 0.000 0.265 496 P C 0.770 178.062 177.300 -0.012 0.000 1.187 496 P CA 0.680 63.776 63.100 -0.007 0.000 0.766 496 P CB 0.432 32.104 31.700 -0.047 0.000 0.820 497 G N 2.527 111.357 108.800 0.050 0.000 2.448 497 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 497 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 497 G C 0.787 175.757 174.900 0.116 0.000 1.127 497 G CA 0.627 45.779 45.100 0.086 0.000 0.766 497 G HN 0.603 nan 8.290 nan 0.000 0.552 498 D N -0.525 119.893 120.400 0.030 0.000 2.339 498 D HA 0.072 4.712 4.640 0.000 0.000 0.217 498 D C 0.814 176.870 176.300 -0.406 0.000 1.050 498 D CA -0.421 53.516 54.000 -0.105 0.000 0.856 498 D CB -0.048 40.799 40.800 0.077 0.000 0.922 498 D HN 0.213 nan 8.370 nan 0.000 0.518 499 L N 2.003 122.978 121.223 -0.413 0.000 2.268 499 L HA 0.264 4.604 4.340 0.000 0.000 0.289 499 L C -1.168 175.477 176.870 -0.375 0.000 1.064 499 L CA -0.775 53.695 54.840 -0.616 0.000 0.824 499 L CB 0.127 41.584 42.059 -1.003 0.000 1.202 499 L HN -0.032 nan 8.230 nan 0.000 0.433 500 H N 5.905 124.849 119.070 -0.211 0.000 2.683 500 H HA 0.387 4.943 4.556 0.000 0.000 0.270 500 H C -2.052 173.097 175.328 -0.298 0.000 1.201 500 H CA -2.019 53.904 56.048 -0.208 0.000 1.277 500 H CB 0.278 29.996 29.762 -0.074 0.000 1.400 500 H HN 0.559 nan 8.280 nan 0.000 0.504 501 P HA -0.024 nan 4.420 nan 0.000 0.275 501 P C 1.082 178.256 177.300 -0.210 0.000 1.228 501 P CA -0.380 62.278 63.100 -0.737 0.000 0.786 501 P CB 1.467 32.223 31.700 -1.573 0.000 0.927 502 T N -1.391 113.178 114.554 0.026 0.000 3.085 502 T HA 0.345 4.695 4.350 0.000 0.000 0.263 502 T C 0.661 175.397 174.700 0.059 0.000 1.127 502 T CA 0.424 62.572 62.100 0.079 0.000 1.103 502 T CB -0.131 68.825 68.868 0.146 0.000 0.921 502 T HN 0.679 nan 8.240 nan 0.000 0.510 503 A N 0.377 123.226 122.820 0.049 0.000 2.589 503 A HA 0.789 5.109 4.320 0.000 0.000 0.296 503 A C -0.971 176.679 177.584 0.110 0.000 1.062 503 A CA -1.283 50.804 52.037 0.085 0.000 0.686 503 A CB 1.464 20.544 19.000 0.134 0.000 1.282 503 A HN 0.338 nan 8.150 nan 0.000 0.404 504 R N 0.307 120.883 120.500 0.127 0.000 2.837 504 R HA 0.689 5.030 4.340 0.000 0.000 0.271 504 R C -1.347 175.064 176.300 0.185 0.000 0.993 504 R CA -0.803 55.417 56.100 0.200 0.000 0.931 504 R CB 1.998 32.389 30.300 0.153 0.000 1.206 504 R HN 0.613 nan 8.270 nan 0.000 0.474 505 L N 2.056 123.428 121.223 0.248 0.000 2.307 505 L HA 0.481 4.821 4.340 0.000 0.000 0.282 505 L C 0.052 177.028 176.870 0.177 0.000 1.051 505 L CA -0.650 54.304 54.840 0.190 0.000 0.804 505 L CB 1.187 43.353 42.059 0.179 0.000 1.197 505 L HN 0.364 nan 8.230 nan 0.000 0.431 506 K N 2.323 122.783 120.400 0.101 0.000 2.095 506 K HA 0.560 4.880 4.320 0.000 0.000 0.252 506 K C -0.836 175.811 176.600 0.079 0.000 0.977 506 K CA -0.957 55.372 56.287 0.070 0.000 0.900 506 K CB 1.744 34.253 32.500 0.015 0.000 1.060 506 K HN 0.221 nan 8.250 nan 0.000 0.449 507 L N 0.553 121.818 121.223 0.071 0.000 2.421 507 L HA 0.173 4.514 4.340 0.000 0.000 0.263 507 L C 0.568 177.457 176.870 0.031 0.000 1.122 507 L CA 0.291 55.180 54.840 0.082 0.000 0.804 507 L CB 1.397 43.525 42.059 0.114 0.000 1.150 507 L HN 0.511 nan 8.230 nan 0.000 0.457 508 S N 0.170 115.882 115.700 0.021 0.000 2.545 508 S HA 0.235 4.705 4.470 0.000 0.000 0.275 508 S C 0.948 175.543 174.600 -0.009 0.000 1.299 508 S CA -0.408 57.785 58.200 -0.012 0.000 1.048 508 S CB 0.532 63.698 63.200 -0.056 0.000 0.938 508 S HN 0.605 nan 8.310 nan 0.000 0.496 509 K N 2.953 123.343 120.400 -0.017 0.000 2.098 509 K HA 0.124 4.445 4.320 0.000 0.000 0.203 509 K C 0.032 176.624 176.600 -0.014 0.000 1.051 509 K CA 0.613 56.893 56.287 -0.013 0.000 0.957 509 K CB 0.023 32.510 32.500 -0.021 0.000 0.738 509 K HN 0.499 nan 8.250 nan 0.000 0.447 510 N N 2.305 120.990 118.700 -0.025 0.000 3.044 510 N HA 0.209 4.949 4.740 0.000 0.000 0.254 510 N C -2.762 172.707 175.510 -0.069 0.000 1.253 510 N CA -1.065 51.969 53.050 -0.027 0.000 0.944 510 N CB 1.200 39.680 38.487 -0.012 0.000 1.217 510 N HN 0.010 nan 8.380 nan 0.000 0.498 511 P HA 0.105 nan 4.420 nan 0.000 0.276 511 P C -0.488 176.567 177.300 -0.409 0.000 1.253 511 P CA -0.092 62.798 63.100 -0.350 0.000 0.766 511 P CB 0.673 32.061 31.700 -0.520 0.000 0.845 512 D N 2.233 122.428 120.400 -0.341 0.000 2.412 512 D HA 0.116 4.756 4.640 0.000 0.000 0.224 512 D C -0.181 175.950 176.300 -0.282 0.000 1.093 512 D CA -0.518 53.345 54.000 -0.229 0.000 0.850 512 D CB 0.299 41.034 40.800 -0.108 0.000 1.046 512 D HN 0.242 nan 8.370 nan 0.000 0.507 513 Y N 1.470 121.754 120.300 -0.026 0.000 2.529 513 Y HA -0.014 4.536 4.550 0.001 0.000 0.290 513 Y C 2.473 178.349 175.900 -0.039 0.000 1.177 513 Y CA 0.405 58.484 58.100 -0.034 0.000 1.305 513 Y CB -0.092 38.353 38.460 -0.025 0.000 1.047 513 Y HN 0.422 nan 8.280 nan 0.000 0.522 514 S N -0.754 114.989 115.700 0.072 0.000 2.423 514 S HA -0.081 4.390 4.470 0.000 0.000 0.231 514 S C 0.867 175.486 174.600 0.032 0.000 1.014 514 S CA 0.405 58.637 58.200 0.053 0.000 0.965 514 S CB -0.996 62.231 63.200 0.045 0.000 0.785 514 S HN 0.371 nan 8.310 nan 0.000 0.495 515 C N 0.027 119.314 119.300 -0.022 0.000 3.086 515 C HA 0.944 5.404 4.460 0.000 0.000 0.311 515 C C -0.584 174.317 174.990 -0.148 0.000 1.260 515 C CA -0.629 58.341 59.018 -0.079 0.000 1.426 515 C CB 1.159 28.878 27.740 -0.035 0.000 1.826 515 C HN 0.705 nan 8.230 nan 0.000 0.474 516 V N -1.040 118.807 119.914 -0.111 0.000 3.130 516 V HA 0.931 5.052 4.120 0.000 0.000 0.310 516 V C -0.582 175.486 176.094 -0.043 0.000 1.158 516 V CA -0.316 61.890 62.300 -0.157 0.000 1.029 516 V CB 1.607 33.294 31.823 -0.227 0.000 1.057 516 V HN 1.036 nan 8.190 nan 0.000 0.436 517 T N 1.793 116.294 114.554 -0.088 0.000 2.812 517 T HA 0.701 5.051 4.350 0.000 0.000 0.282 517 T C -0.599 174.013 174.700 -0.146 0.000 0.990 517 T CA -0.398 61.676 62.100 -0.043 0.000 0.960 517 T CB 1.453 70.331 68.868 0.016 0.000 0.948 517 T HN 0.811 nan 8.240 nan 0.000 0.438 518 V N 4.786 124.610 119.914 -0.151 0.000 2.459 518 V HA 0.577 4.697 4.120 0.000 0.000 0.295 518 V C -0.216 175.800 176.094 -0.130 0.000 1.029 518 V CA -0.764 61.431 62.300 -0.175 0.000 0.874 518 V CB 1.400 33.113 31.823 -0.184 0.000 0.985 518 V HN 0.855 nan 8.190 nan 0.000 0.438 519 M N 4.078 123.592 119.600 -0.142 0.000 2.321 519 M HA 0.871 5.352 4.480 0.000 0.000 0.315 519 M C -0.466 175.747 176.300 -0.146 0.000 1.052 519 M CA -0.448 54.769 55.300 -0.139 0.000 0.936 519 M CB 2.347 34.869 32.600 -0.130 0.000 1.639 519 M HN 0.758 nan 8.290 nan 0.000 0.433 520 A N 1.973 124.688 122.820 -0.173 0.000 2.604 520 A HA 0.754 5.074 4.320 0.000 0.000 0.295 520 A C -2.199 175.264 177.584 -0.201 0.000 1.067 520 A CA -0.624 51.329 52.037 -0.140 0.000 0.683 520 A CB 1.214 20.153 19.000 -0.101 0.000 1.281 520 A HN 0.697 nan 8.150 nan 0.000 0.407 521 Y N 0.648 120.957 120.300 0.015 0.000 2.350 521 Y HA 0.480 5.031 4.550 0.000 0.000 0.340 521 Y C 0.102 176.008 175.900 0.009 0.000 1.006 521 Y CA -0.225 57.886 58.100 0.019 0.000 1.166 521 Y CB 1.703 40.182 38.460 0.033 0.000 1.168 521 Y HN 0.358 nan 8.280 nan 0.000 0.502 522 V N 5.614 125.629 119.914 0.167 0.000 2.349 522 V HA 0.271 4.391 4.120 0.000 0.000 0.284 522 V C 0.076 176.228 176.094 0.097 0.000 1.014 522 V CA -1.139 61.219 62.300 0.096 0.000 0.826 522 V CB 0.593 32.447 31.823 0.052 0.000 1.009 522 V HN 1.014 nan 8.190 nan 0.000 0.431 523 N N 3.876 122.623 118.700 0.078 0.000 1.347 523 N HA -0.300 4.440 4.740 0.000 0.000 0.141 523 N C 1.153 176.701 175.510 0.065 0.000 0.677 523 N CA 2.194 55.278 53.050 0.058 0.000 1.016 523 N CB -0.341 38.172 38.487 0.044 0.000 1.268 523 N HN 0.807 nan 8.380 nan 0.000 0.487 524 E N 1.460 121.695 120.200 0.059 0.000 2.442 524 E HA 0.071 4.421 4.350 0.000 0.000 0.195 524 E C -0.565 176.105 176.600 0.117 0.000 1.030 524 E CA 0.305 56.736 56.400 0.052 0.000 0.869 524 E CB 0.085 29.804 29.700 0.032 0.000 0.857 524 E HN 0.319 nan 8.360 nan 0.000 0.505 525 D N 0.758 121.249 120.400 0.152 0.000 2.198 525 D HA 0.184 4.824 4.640 0.000 0.000 0.247 525 D C -0.501 175.920 176.300 0.202 0.000 1.010 525 D CA -0.639 53.456 54.000 0.159 0.000 0.880 525 D CB 2.075 42.926 40.800 0.086 0.000 1.209 525 D HN -0.060 nan 8.370 nan 0.000 0.451 526 L N 1.728 123.022 121.223 0.119 0.000 2.380 526 L HA 0.270 4.610 4.340 0.000 0.000 0.273 526 L C -1.026 175.809 176.870 -0.057 0.000 1.138 526 L CA -0.002 54.783 54.840 -0.091 0.000 0.832 526 L CB 0.938 42.919 42.059 -0.130 0.000 1.124 526 L HN 0.099 nan 8.230 nan 0.000 0.454 527 V N 5.961 125.818 119.914 -0.094 0.000 2.482 527 V HA 0.488 4.608 4.120 0.000 0.000 0.295 527 V C -0.599 175.448 176.094 -0.078 0.000 1.026 527 V CA -0.634 61.633 62.300 -0.055 0.000 0.856 527 V CB 1.717 33.528 31.823 -0.021 0.000 1.001 527 V HN 0.546 nan 8.190 nan 0.000 0.424 528 V N 4.154 124.031 119.914 -0.062 0.000 2.540 528 V HA 0.852 4.973 4.120 0.000 0.000 0.302 528 V C -0.088 175.979 176.094 -0.045 0.000 1.035 528 V CA -0.288 61.974 62.300 -0.064 0.000 0.873 528 V CB 2.129 33.914 31.823 -0.063 0.000 0.992 528 V HN 1.025 nan 8.190 nan 0.000 0.428 529 S N 1.732 117.404 115.700 -0.047 0.000 2.541 529 S HA 0.737 5.207 4.470 0.000 0.000 0.271 529 S C -0.468 174.096 174.600 -0.061 0.000 1.133 529 S CA -0.597 57.579 58.200 -0.040 0.000 0.876 529 S CB 2.007 65.202 63.200 -0.009 0.000 1.105 529 S HN 0.928 nan 8.310 nan 0.000 0.470 530 T N -0.571 113.931 114.554 -0.087 0.000 2.918 530 T HA 0.875 5.225 4.350 0.000 0.000 0.283 530 T C 0.033 174.642 174.700 -0.152 0.000 1.001 530 T CA -0.389 61.619 62.100 -0.155 0.000 1.041 530 T CB 1.155 69.811 68.868 -0.354 0.000 1.028 530 T HN 1.800 nan 8.240 nan 0.000 0.511 531 A N 0.677 123.359 122.820 -0.230 0.000 2.612 531 A HA 0.835 5.155 4.320 0.000 0.000 0.293 531 A C -0.301 177.098 177.584 -0.309 0.000 1.075 531 A CA -0.770 51.160 52.037 -0.179 0.000 0.680 531 A CB 0.852 19.865 19.000 0.022 0.000 1.279 531 A HN 1.496 nan 8.150 nan 0.000 0.411 532 A N 0.089 122.816 122.820 -0.156 0.000 2.351 532 A HA 0.795 5.115 4.320 0.000 0.000 0.257 532 A C 0.409 178.024 177.584 0.052 0.000 1.087 532 A CA 0.408 52.427 52.037 -0.029 0.000 0.798 532 A CB 0.315 19.387 19.000 0.120 0.000 1.033 532 A HN 2.524 nan 8.150 nan 0.000 0.488 533 A N 1.576 124.434 122.820 0.065 0.000 2.515 533 A HA 0.796 5.116 4.320 0.000 0.000 0.296 533 A C -0.435 177.181 177.584 0.054 0.000 1.094 533 A CA -0.637 51.471 52.037 0.118 0.000 0.718 533 A CB 1.056 20.151 19.000 0.158 0.000 1.307 533 A HN 1.198 nan 8.150 nan 0.000 0.408 534 M N 0.753 120.356 119.600 0.006 0.000 2.464 534 M HA 0.724 5.204 4.480 0.000 0.000 0.308 534 M C -1.240 174.825 176.300 -0.391 0.000 1.127 534 M CA -0.877 54.310 55.300 -0.188 0.000 0.913 534 M CB 1.796 34.254 32.600 -0.237 0.000 1.689 534 M HN 0.189 nan 8.290 nan 0.000 0.445 535 V N 2.827 122.457 119.914 -0.472 0.000 2.439 535 V HA 0.395 4.515 4.120 0.000 0.000 0.282 535 V C -1.308 174.367 176.094 -0.700 0.000 1.039 535 V CA -0.301 61.721 62.300 -0.463 0.000 0.913 535 V CB 0.706 32.330 31.823 -0.332 0.000 0.983 535 V HN 0.750 nan 8.190 nan 0.000 0.460 536 Y N 3.196 123.457 120.300 -0.064 0.000 2.488 536 Y HA 0.622 5.173 4.550 0.000 0.000 0.330 536 Y C 0.941 176.805 175.900 -0.060 0.000 1.013 536 Y CA 0.100 58.169 58.100 -0.052 0.000 1.304 536 Y CB 1.392 39.827 38.460 -0.043 0.000 1.098 536 Y HN 0.924 nan 8.280 nan 0.000 0.498 537 G N 2.604 111.429 108.800 0.041 0.000 2.602 537 G HA2 -0.448 3.512 3.960 0.000 0.000 0.310 537 G HA3 -0.448 3.512 3.960 0.000 0.000 0.310 537 G C 0.799 175.679 174.900 -0.034 0.000 1.183 537 G CA 1.018 46.122 45.100 0.008 0.000 0.979 537 G HN 0.589 nan 8.290 nan 0.000 0.545 538 N N 1.602 120.295 118.700 -0.012 0.000 2.336 538 N HA 0.298 5.038 4.740 0.000 0.000 0.189 538 N C 0.297 175.795 175.510 -0.019 0.000 1.113 538 N CA 1.134 54.169 53.050 -0.024 0.000 0.858 538 N CB 0.532 39.020 38.487 0.001 0.000 0.970 538 N HN 0.572 nan 8.380 nan 0.000 0.471 539 T N 0.233 114.789 114.554 0.004 0.000 2.918 539 T HA 0.514 4.864 4.350 0.000 0.000 0.286 539 T C -0.768 173.960 174.700 0.047 0.000 1.026 539 T CA -0.519 61.608 62.100 0.044 0.000 1.031 539 T CB 2.004 70.919 68.868 0.077 0.000 1.046 539 T HN -0.179 nan 8.240 nan 0.000 0.479 540 L N 1.825 123.104 121.223 0.093 0.000 2.365 540 L HA 0.669 5.010 4.340 0.000 0.000 0.273 540 L C -0.517 176.456 176.870 0.172 0.000 1.000 540 L CA -0.133 54.791 54.840 0.141 0.000 0.819 540 L CB 2.111 44.308 42.059 0.230 0.000 1.284 540 L HN 0.654 nan 8.230 nan 0.000 0.418 541 S N 3.227 119.024 115.700 0.161 0.000 2.513 541 S HA 0.870 5.340 4.470 0.000 0.000 0.299 541 S C -1.589 173.061 174.600 0.083 0.000 1.087 541 S CA -0.406 57.798 58.200 0.006 0.000 1.012 541 S CB 1.433 64.752 63.200 0.198 0.000 1.044 541 S HN 0.473 nan 8.310 nan 0.000 0.485 542 Y N -1.152 119.201 120.300 0.088 0.000 2.641 542 Y HA 0.772 5.322 4.550 0.000 0.000 0.333 542 Y C -0.570 175.380 175.900 0.083 0.000 1.174 542 Y CA -1.701 56.440 58.100 0.069 0.000 1.057 542 Y CB 0.282 38.774 38.460 0.054 0.000 1.322 542 Y HN 0.664 nan 8.280 nan 0.000 0.457 543 A N 1.619 124.576 122.820 0.229 0.000 2.425 543 A HA 0.665 4.985 4.320 0.000 0.000 0.249 543 A C -0.045 177.701 177.584 0.269 0.000 1.084 543 A CA 0.108 52.256 52.037 0.186 0.000 0.781 543 A CB -0.004 19.073 19.000 0.128 0.000 1.019 543 A HN 1.514 nan 8.150 nan 0.000 0.490 544 V N 0.205 120.268 119.914 0.248 0.000 3.046 544 V HA 0.668 4.788 4.120 0.000 0.000 0.316 544 V C 0.505 176.757 176.094 0.264 0.000 1.104 544 V CA -0.993 61.454 62.300 0.245 0.000 1.006 544 V CB 1.824 33.786 31.823 0.232 0.000 1.058 544 V HN 0.835 nan 8.190 nan 0.000 0.440 545 R N 0.086 120.706 120.500 0.200 0.000 2.362 545 R HA 0.345 4.686 4.340 0.000 0.000 0.227 545 R C 0.380 176.852 176.300 0.286 0.000 0.905 545 R CA 0.577 56.792 56.100 0.193 0.000 1.067 545 R CB 0.614 30.965 30.300 0.086 0.000 1.078 545 R HN 0.905 nan 8.270 nan 0.000 0.516 546 T N -1.169 113.534 114.554 0.248 0.000 2.894 546 T HA 0.235 4.585 4.350 0.000 0.000 0.309 546 T C 0.016 174.687 174.700 -0.048 0.000 1.208 546 T CA -0.459 61.729 62.100 0.146 0.000 1.016 546 T CB 2.094 71.007 68.868 0.075 0.000 1.192 546 T HN -0.000 nan 8.240 nan 0.000 0.491 547 Q N 0.829 120.517 119.800 -0.188 0.000 2.384 547 Q HA 0.140 4.480 4.340 0.000 0.000 0.207 547 Q C -0.040 175.904 176.000 -0.094 0.000 0.904 547 Q CA -0.105 55.552 55.803 -0.244 0.000 0.933 547 Q CB 0.361 28.878 28.738 -0.369 0.000 1.077 547 Q HN 0.641 nan 8.270 nan 0.000 0.522 548 D N 0.898 121.272 120.400 -0.044 0.000 2.312 548 D HA 0.053 4.693 4.640 0.000 0.000 0.244 548 D C 0.459 176.766 176.300 0.013 0.000 1.328 548 D CA 0.310 54.306 54.000 -0.007 0.000 0.965 548 D CB 0.171 40.977 40.800 0.011 0.000 1.140 548 D HN 0.103 nan 8.370 nan 0.000 0.523 549 G N -0.151 108.667 108.800 0.031 0.000 2.334 549 G HA2 0.249 4.209 3.960 0.000 0.000 0.261 549 G HA3 0.249 4.209 3.960 0.000 0.000 0.261 549 G C 0.388 175.312 174.900 0.041 0.000 1.257 549 G CA -0.176 44.957 45.100 0.054 0.000 0.935 549 G HN 0.308 nan 8.290 nan 0.000 0.480 550 M N 1.783 121.406 119.600 0.039 0.000 2.300 550 M HA 0.113 4.594 4.480 0.000 0.000 0.313 550 M C 0.847 177.178 176.300 0.052 0.000 0.988 550 M CA -0.165 55.088 55.300 -0.077 0.000 1.012 550 M CB 0.655 33.003 32.600 -0.421 0.000 1.586 550 M HN 0.396 nan 8.290 nan 0.000 0.562 551 S N 1.168 116.990 115.700 0.203 0.000 2.563 551 S HA 0.226 4.697 4.470 0.000 0.000 0.294 551 S C 1.232 175.892 174.600 0.101 0.000 1.279 551 S CA 1.168 59.513 58.200 0.243 0.000 1.069 551 S CB 0.344 63.657 63.200 0.188 0.000 0.828 551 S HN 0.778 nan 8.310 nan 0.000 0.497 552 G N 1.820 110.691 108.800 0.120 0.000 2.241 552 G HA2 -0.176 3.784 3.960 0.000 0.000 0.244 552 G HA3 -0.176 3.784 3.960 0.000 0.000 0.244 552 G C 0.286 175.301 174.900 0.190 0.000 0.998 552 G CA -0.077 45.072 45.100 0.083 0.000 0.621 552 G HN 1.377 nan 8.290 nan 0.000 0.519 553 A N 2.262 125.170 122.820 0.147 0.000 2.584 553 A HA 0.489 4.809 4.320 0.000 0.000 0.239 553 A C -1.119 176.478 177.584 0.020 0.000 1.043 553 A CA 0.516 52.594 52.037 0.068 0.000 0.756 553 A CB -0.016 18.949 19.000 -0.057 0.000 0.963 553 A HN 0.395 nan 8.150 nan 0.000 0.511 554 P HA 0.247 nan 4.420 nan 0.000 0.276 554 P C -0.759 176.355 177.300 -0.310 0.000 1.230 554 P CA -0.036 62.719 63.100 -0.575 0.000 0.776 554 P CB 1.013 32.047 31.700 -1.111 0.000 0.888 555 V N 4.443 124.210 119.914 -0.245 0.000 2.328 555 V HA 0.197 4.317 4.120 0.000 0.000 0.278 555 V C 0.498 176.472 176.094 -0.201 0.000 1.021 555 V CA -0.243 61.915 62.300 -0.237 0.000 0.838 555 V CB 0.783 32.460 31.823 -0.244 0.000 0.999 555 V HN 0.680 nan 8.190 nan 0.000 0.447 556 C N 4.078 123.258 119.300 -0.201 0.000 2.358 556 C HA 0.592 5.052 4.460 0.000 0.000 0.354 556 C C 0.533 175.418 174.990 -0.175 0.000 1.183 556 C CA -0.819 58.103 59.018 -0.160 0.000 2.150 556 C CB 1.329 28.989 27.740 -0.133 0.000 2.361 556 C HN 0.987 nan 8.230 nan 0.000 0.535 557 D N 0.828 121.128 120.400 -0.167 0.000 2.380 557 D HA 0.075 4.715 4.640 0.000 0.000 0.254 557 D C 0.967 177.046 176.300 -0.369 0.000 1.288 557 D CA -0.534 53.321 54.000 -0.242 0.000 1.008 557 D CB 0.353 41.043 40.800 -0.182 0.000 1.099 557 D HN 0.713 nan 8.370 nan 0.000 0.537 558 K N -1.279 118.767 120.400 -0.591 0.000 2.442 558 K HA -0.151 4.169 4.320 0.000 0.000 0.198 558 K C 0.569 176.889 176.600 -0.466 0.000 1.042 558 K CA 0.953 56.694 56.287 -0.911 0.000 0.958 558 K CB -0.388 31.567 32.500 -0.908 0.000 0.766 558 K HN 0.359 nan 8.250 nan 0.000 0.474 559 Y N -0.748 119.518 120.300 -0.057 0.000 2.467 559 Y HA 0.278 4.829 4.550 0.000 0.000 0.250 559 Y C 1.399 177.387 175.900 0.147 0.000 1.155 559 Y CA -0.304 57.870 58.100 0.123 0.000 1.249 559 Y CB 0.118 38.638 38.460 0.100 0.000 1.146 559 Y HN 0.484 nan 8.280 nan 0.000 0.524 560 C N 0.186 119.571 119.300 0.141 0.000 5.094 560 C HA -0.197 4.263 4.460 0.000 0.000 0.230 560 C C 0.745 175.765 174.990 0.051 0.000 1.190 560 C CA -0.174 58.903 59.018 0.099 0.000 1.390 560 C CB -2.231 nan 27.740 nan 0.000 1.816 560 C HN 0.230 nan 8.230 nan 0.000 0.654 561 R N 0.548 121.073 120.500 0.041 0.000 2.357 561 R HA 0.587 4.927 4.340 0.000 0.000 0.296 561 R C 0.119 176.403 176.300 -0.027 0.000 1.052 561 R CA -0.065 56.044 56.100 0.015 0.000 0.988 561 R CB 1.303 31.615 30.300 0.020 0.000 1.025 561 R HN 1.104 nan 8.270 nan 0.000 0.469 562 V N 5.013 124.916 119.914 -0.019 0.000 2.521 562 V HA 0.033 4.153 4.120 0.000 0.000 0.286 562 V C 1.068 177.169 176.094 0.013 0.000 1.034 562 V CA 0.264 62.527 62.300 -0.061 0.000 1.045 562 V CB 0.308 32.056 31.823 -0.124 0.000 0.974 562 V HN 0.708 nan 8.190 nan 0.000 0.480 563 L N 6.379 127.600 121.223 -0.002 0.000 2.470 563 L HA 0.611 4.951 4.340 0.000 0.000 0.219 563 L C 0.746 177.717 176.870 0.167 0.000 1.071 563 L CA 0.823 55.717 54.840 0.090 0.000 0.850 563 L CB 0.133 42.237 42.059 0.076 0.000 1.040 563 L HN 0.777 nan 8.230 nan 0.000 0.475 564 A N -0.792 122.084 122.820 0.093 0.000 2.586 564 A HA 0.672 4.993 4.320 0.000 0.000 0.290 564 A C -1.607 176.029 177.584 0.086 0.000 1.086 564 A CA -0.417 51.689 52.037 0.115 0.000 0.665 564 A CB 1.423 20.505 19.000 0.136 0.000 1.279 564 A HN -0.246 nan 8.150 nan 0.000 0.423 565 V N 1.530 121.521 119.914 0.128 0.000 2.409 565 V HA 0.346 4.466 4.120 0.000 0.000 0.291 565 V C 0.010 176.211 176.094 0.179 0.000 1.020 565 V CA -0.396 62.001 62.300 0.161 0.000 0.848 565 V CB 1.163 33.072 31.823 0.143 0.000 0.990 565 V HN 0.994 nan 8.190 nan 0.000 0.430 566 H N 4.407 123.552 119.070 0.124 0.000 2.964 566 H HA 0.107 4.663 4.556 0.001 0.000 0.328 566 H C 0.828 176.242 175.328 0.143 0.000 1.030 566 H CA 0.683 56.836 56.048 0.175 0.000 1.445 566 H CB 0.906 30.775 29.762 0.178 0.000 1.449 566 H HN 0.633 nan 8.280 nan 0.000 0.581 567 Q N 2.882 122.551 119.800 -0.218 0.000 2.514 567 Q HA 0.138 4.478 4.340 0.000 0.000 0.208 567 Q C 0.396 176.354 176.000 -0.071 0.000 0.938 567 Q CA 0.809 56.596 55.803 -0.026 0.000 0.892 567 Q CB 0.510 29.222 28.738 -0.044 0.000 1.050 567 Q HN 0.652 nan 8.270 nan 0.000 0.595 568 T N 1.105 115.453 114.554 -0.343 0.000 2.816 568 T HA 0.452 4.802 4.350 0.000 0.000 0.299 568 T C -1.829 172.760 174.700 -0.186 0.000 1.230 568 T CA -0.791 61.203 62.100 -0.177 0.000 1.007 568 T CB 1.384 70.161 68.868 -0.152 0.000 1.289 568 T HN 0.345 nan 8.240 nan 0.000 0.508 569 N N 0.348 119.021 118.700 -0.045 0.000 2.229 569 N HA 0.456 5.196 4.740 0.000 0.000 0.298 569 N C -1.428 174.039 175.510 -0.072 0.000 1.114 569 N CA -0.631 52.395 53.050 -0.040 0.000 0.776 569 N CB 1.964 40.476 38.487 0.042 0.000 1.501 569 N HN 0.698 nan 8.380 nan 0.000 0.474 570 T N -1.475 113.031 114.554 -0.081 0.000 2.864 570 T HA 0.591 4.941 4.350 0.000 0.000 0.310 570 T C 0.905 175.563 174.700 -0.071 0.000 1.040 570 T CA 0.131 62.185 62.100 -0.076 0.000 0.977 570 T CB 0.524 69.348 68.868 -0.073 0.000 0.976 570 T HN 1.040 nan 8.240 nan 0.000 0.459 571 G N 3.106 111.844 108.800 -0.105 0.000 2.622 571 G HA2 -0.346 3.614 3.960 0.000 0.000 0.307 571 G HA3 -0.346 3.614 3.960 0.000 0.000 0.307 571 G C 0.109 174.863 174.900 -0.244 0.000 1.226 571 G CA 0.676 45.679 45.100 -0.162 0.000 0.997 571 G HN 0.793 nan 8.290 nan 0.000 0.551 572 Y N 2.284 122.588 120.300 0.006 0.000 2.493 572 Y HA 0.418 4.968 4.550 0.000 0.000 0.275 572 Y C 1.568 177.474 175.900 0.010 0.000 1.183 572 Y CA 0.823 58.934 58.100 0.017 0.000 1.258 572 Y CB 0.395 38.867 38.460 0.020 0.000 1.108 572 Y HN 0.311 nan 8.280 nan 0.000 0.521 573 T N 0.598 115.194 114.554 0.070 0.000 2.749 573 T HA 0.513 4.863 4.350 0.000 0.000 0.287 573 T C 0.609 175.248 174.700 -0.101 0.000 0.970 573 T CA -0.589 61.505 62.100 -0.010 0.000 0.980 573 T CB 1.019 69.870 68.868 -0.028 0.000 0.924 573 T HN 0.408 nan 8.240 nan 0.000 0.456 574 G N 1.273 109.929 108.800 -0.240 0.000 2.437 574 G HA2 0.655 4.615 3.960 0.000 0.000 0.319 574 G HA3 0.655 4.615 3.960 0.000 0.000 0.319 574 G C -0.293 174.147 174.900 -0.767 0.000 1.158 574 G CA -0.804 44.058 45.100 -0.398 0.000 0.899 574 G HN 0.896 nan 8.290 nan 0.000 0.502 575 G N -1.113 107.333 108.800 -0.591 0.000 2.687 575 G HA2 0.789 4.749 3.960 0.000 0.000 0.301 575 G HA3 0.789 4.749 3.960 0.000 0.000 0.301 575 G C -0.818 173.939 174.900 -0.238 0.000 1.416 575 G CA 0.179 45.048 45.100 -0.386 0.000 1.005 575 G HN 1.169 nan 8.290 nan 0.000 0.509 576 A N 1.089 123.928 122.820 0.031 0.000 2.469 576 A HA 0.861 5.182 4.320 0.000 0.000 0.299 576 A C -0.959 176.676 177.584 0.086 0.000 1.098 576 A CA -0.629 51.481 52.037 0.122 0.000 0.737 576 A CB 1.990 21.182 19.000 0.320 0.000 1.312 576 A HN 1.118 nan 8.150 nan 0.000 0.414 577 V N 1.917 121.873 119.914 0.070 0.000 2.394 577 V HA 0.284 4.405 4.120 0.000 0.000 0.282 577 V C -0.062 176.078 176.094 0.076 0.000 1.031 577 V CA -0.286 62.045 62.300 0.052 0.000 0.881 577 V CB 1.157 32.997 31.823 0.029 0.000 0.982 577 V HN 0.718 nan 8.190 nan 0.000 0.451 578 I N 5.198 125.807 120.570 0.065 0.000 2.683 578 I HA 0.093 4.263 4.170 0.000 0.000 0.286 578 I C 0.138 176.331 176.117 0.127 0.000 1.175 578 I CA 0.955 62.316 61.300 0.101 0.000 1.429 578 I CB 0.349 38.370 38.000 0.037 0.000 1.371 578 I HN 0.518 nan 8.210 nan 0.000 0.569 579 I N 6.427 127.103 120.570 0.177 0.000 2.493 579 I HA 0.414 4.584 4.170 0.000 0.000 0.298 579 I C -0.999 175.267 176.117 0.248 0.000 0.998 579 I CA -0.409 61.017 61.300 0.211 0.000 1.137 579 I CB 1.330 39.474 38.000 0.240 0.000 1.310 579 I HN 0.782 nan 8.210 nan 0.000 0.445 580 D N 5.903 126.461 120.400 0.263 0.000 2.552 580 D HA 0.501 5.141 4.640 0.000 0.000 0.239 580 D C -2.479 174.009 176.300 0.313 0.000 1.139 580 D CA -1.685 52.465 54.000 0.249 0.000 0.914 580 D CB 1.833 42.743 40.800 0.183 0.000 1.461 580 D HN 0.116 nan 8.370 nan 0.000 0.462 581 P HA -0.187 nan 4.420 nan 0.000 0.217 581 P C 1.276 178.711 177.300 0.225 0.000 1.148 581 P CA 2.101 65.302 63.100 0.168 0.000 0.834 581 P CB -0.158 31.565 31.700 0.039 0.000 0.783 582 T N -4.748 109.921 114.554 0.191 0.000 3.072 582 T HA -0.087 4.264 4.350 0.000 0.000 0.266 582 T C 1.344 176.163 174.700 0.198 0.000 1.127 582 T CA 0.886 63.085 62.100 0.164 0.000 1.107 582 T CB -0.752 68.189 68.868 0.122 0.000 0.910 582 T HN 0.043 nan 8.240 nan 0.000 0.513 583 D N 0.402 120.959 120.400 0.262 0.000 2.269 583 D HA 0.056 4.696 4.640 0.000 0.000 0.208 583 D C 1.342 177.698 176.300 0.093 0.000 0.963 583 D CA 0.549 54.703 54.000 0.257 0.000 0.864 583 D CB -0.303 40.679 40.800 0.303 0.000 0.936 583 D HN 0.425 nan 8.370 nan 0.000 0.505 584 F N 0.495 120.260 119.950 -0.309 0.000 2.234 584 F HA -0.076 4.452 4.527 0.000 0.000 0.299 584 F C 1.233 176.386 175.800 -1.079 0.000 1.087 584 F CA 0.998 58.371 58.000 -1.045 0.000 1.340 584 F CB 0.146 38.669 39.000 -0.796 0.000 1.031 584 F HN -0.037 nan 8.300 nan 0.000 0.500 585 H N -1.232 117.732 119.070 -0.177 0.000 2.851 585 H HA 0.303 4.859 4.556 0.000 0.000 0.372 585 H C -2.086 173.022 175.328 -0.366 0.000 1.158 585 H CA -1.896 53.895 56.048 -0.428 0.000 1.159 585 H CB 1.403 31.016 29.762 -0.248 0.000 1.757 585 H HN -0.195 nan 8.280 nan 0.000 0.546 586 P HA 0.000 nan 4.420 nan 0.000 0.216 586 P CA 0.000 63.018 63.100 -0.136 0.000 0.800 586 P CB 0.000 31.606 31.700 -0.157 0.000 0.726