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 3a1a_1_A DATA FIRST_RESID 474 DATA SEQUENCE GSRERLVYEV RQKCRNIEDI CISCGSLNVT LEHPLFVGGM CQNCKNCFLE DATA SEQUENCE CAYQYDDDGY QSYCTICCGG REVLMCGNNN CCRCFCVECV DLLVGPGAAQ DATA SEQUENCE AAIXXXXWNC YMCGHKGTYG LLRRREDWPS RLQMFF 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 474 G HA2 0.000 nan 3.960 nan 0.000 0.244 474 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 474 G C 0.000 174.834 174.900 -0.109 0.000 0.946 474 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 475 S N -0.150 115.500 115.700 -0.083 0.000 2.387 475 S HA -0.011 4.467 4.470 0.012 0.000 0.226 475 S C 2.260 176.800 174.600 -0.101 0.000 1.026 475 S CA 1.506 59.659 58.200 -0.078 0.000 0.972 475 S CB -0.085 63.086 63.200 -0.049 0.000 0.814 475 S HN 0.497 nan 8.310 nan 0.000 0.477 476 R N 0.525 120.963 120.500 -0.104 0.000 2.075 476 R HA 0.025 4.372 4.340 0.012 0.000 0.226 476 R C 2.283 178.475 176.300 -0.181 0.000 1.114 476 R CA 1.419 57.455 56.100 -0.105 0.000 0.972 476 R CB -0.332 29.922 30.300 -0.076 0.000 0.869 476 R HN 0.498 nan 8.270 nan 0.000 0.437 477 E N 0.584 120.624 120.200 -0.266 0.000 2.058 477 E HA -0.273 4.084 4.350 0.012 0.000 0.194 477 E C 2.135 178.237 176.600 -0.830 0.000 0.997 477 E CA 1.850 57.927 56.400 -0.539 0.000 0.801 477 E CB -0.043 29.357 29.700 -0.499 0.000 0.746 477 E HN 0.304 nan 8.360 nan 0.000 0.450 478 R N 0.400 120.603 120.500 -0.494 0.000 2.092 478 R HA -0.118 4.229 4.340 0.012 0.000 0.231 478 R C 2.288 178.511 176.300 -0.127 0.000 1.119 478 R CA 1.309 57.227 56.100 -0.302 0.000 0.970 478 R CB -0.426 29.793 30.300 -0.135 0.000 0.864 478 R HN 0.218 nan 8.270 nan 0.000 0.440 479 L N 0.877 122.033 121.223 -0.111 0.000 2.093 479 L HA -0.093 4.254 4.340 0.012 0.000 0.208 479 L C 2.472 179.337 176.870 -0.007 0.000 1.085 479 L CA 0.741 55.557 54.840 -0.040 0.000 0.755 479 L CB -0.213 41.824 42.059 -0.037 0.000 0.904 479 L HN 0.069 nan 8.230 nan 0.000 0.435 480 V N -1.245 118.649 119.914 -0.032 0.000 2.515 480 V HA -0.277 3.850 4.120 0.012 0.000 0.250 480 V C 2.293 178.501 176.094 0.189 0.000 1.058 480 V CA 1.379 63.704 62.300 0.042 0.000 1.064 480 V CB -0.676 31.157 31.823 0.015 0.000 0.675 480 V HN 0.329 nan 8.190 nan 0.000 0.461 481 Y N 1.503 121.795 120.300 -0.014 0.000 2.242 481 Y HA -0.152 4.406 4.550 0.013 0.000 0.291 481 Y C 2.650 178.544 175.900 -0.009 0.000 1.137 481 Y CA 1.179 59.272 58.100 -0.012 0.000 1.181 481 Y CB -0.694 37.760 38.460 -0.010 0.000 0.989 481 Y HN 0.570 nan 8.280 nan 0.000 0.527 482 E N -0.833 119.461 120.200 0.156 0.000 2.299 482 E HA -0.043 4.314 4.350 0.012 0.000 0.193 482 E C 1.973 178.606 176.600 0.054 0.000 0.998 482 E CA 0.919 57.368 56.400 0.083 0.000 0.851 482 E CB -0.631 29.104 29.700 0.058 0.000 0.795 482 E HN 0.168 nan 8.360 nan 0.000 0.492 483 V N 2.038 121.984 119.914 0.055 0.000 2.255 483 V HA -0.298 3.829 4.120 0.012 0.000 0.247 483 V C 2.745 178.859 176.094 0.033 0.000 1.051 483 V CA 2.430 64.753 62.300 0.037 0.000 1.018 483 V CB -0.747 31.095 31.823 0.031 0.000 0.641 483 V HN 0.315 nan 8.190 nan 0.000 0.445 484 R N -0.293 120.233 120.500 0.043 0.000 2.120 484 R HA -0.156 4.191 4.340 0.012 0.000 0.234 484 R C 2.110 178.415 176.300 0.009 0.000 1.123 484 R CA 1.248 57.360 56.100 0.021 0.000 0.975 484 R CB -0.088 30.221 30.300 0.015 0.000 0.866 484 R HN 0.473 nan 8.270 nan 0.000 0.446 485 Q N 0.584 120.395 119.800 0.018 0.000 2.444 485 Q HA 0.000 4.347 4.340 0.012 0.000 0.206 485 Q C -0.004 176.003 176.000 0.011 0.000 0.948 485 Q CA 0.464 56.273 55.803 0.009 0.000 0.946 485 Q CB 0.428 29.175 28.738 0.015 0.000 1.027 485 Q HN 0.303 nan 8.270 nan 0.000 0.513 486 K N -1.358 119.051 120.400 0.015 0.000 3.230 486 K HA -0.185 4.143 4.320 0.012 0.000 0.285 486 K C 0.385 176.993 176.600 0.014 0.000 1.196 486 K CA 0.575 56.869 56.287 0.013 0.000 0.838 486 K CB -2.387 30.117 32.500 0.008 0.000 1.262 486 K HN 0.278 nan 8.250 nan 0.000 0.492 487 C N 0.027 119.338 119.300 0.018 0.000 2.673 487 C HA 0.175 4.642 4.460 0.012 0.000 0.264 487 C C 1.043 176.043 174.990 0.017 0.000 1.304 487 C CA -0.195 58.833 59.018 0.017 0.000 1.727 487 C CB -0.721 27.032 27.740 0.021 0.000 1.932 487 C HN 0.343 nan 8.230 nan 0.000 0.563 488 R N 0.711 121.222 120.500 0.019 0.000 2.668 488 R HA 0.291 4.638 4.340 0.012 0.000 0.272 488 R C -1.731 174.580 176.300 0.018 0.000 1.019 488 R CA -0.406 55.705 56.100 0.018 0.000 0.894 488 R CB 0.957 31.268 30.300 0.019 0.000 1.228 488 R HN 0.199 nan 8.270 nan 0.000 0.460 489 N N 2.877 121.587 118.700 0.017 0.000 2.472 489 N HA 0.186 4.933 4.740 0.012 0.000 0.277 489 N C 0.856 176.377 175.510 0.019 0.000 1.081 489 N CA -0.240 52.821 53.050 0.018 0.000 0.973 489 N CB 1.149 39.647 38.487 0.018 0.000 1.105 489 N HN 0.540 nan 8.380 nan 0.000 0.470 490 I N 1.252 121.833 120.570 0.020 0.000 2.567 490 I HA -0.215 3.962 4.170 0.012 0.000 0.257 490 I C 1.170 177.304 176.117 0.027 0.000 1.184 490 I CA 1.300 62.611 61.300 0.019 0.000 1.451 490 I CB 0.126 38.135 38.000 0.015 0.000 1.089 490 I HN 0.582 nan 8.210 nan 0.000 0.441 491 E N 0.052 120.271 120.200 0.031 0.000 2.418 491 E HA -0.179 4.178 4.350 0.012 0.000 0.197 491 E C 0.746 177.367 176.600 0.034 0.000 1.026 491 E CA 0.574 56.997 56.400 0.039 0.000 0.862 491 E CB 0.004 29.727 29.700 0.037 0.000 0.799 491 E HN 0.519 nan 8.360 nan 0.000 0.518 492 D N 0.478 120.894 120.400 0.026 0.000 2.349 492 D HA 0.109 4.756 4.640 0.012 0.000 0.214 492 D C 0.535 176.847 176.300 0.020 0.000 1.063 492 D CA 0.105 54.118 54.000 0.021 0.000 0.847 492 D CB 0.407 41.217 40.800 0.017 0.000 0.933 492 D HN 0.260 nan 8.370 nan 0.000 0.513 493 I N -2.304 118.279 120.570 0.022 0.000 2.603 493 I HA 0.387 4.565 4.170 0.012 0.000 0.300 493 I C -0.328 175.807 176.117 0.030 0.000 1.017 493 I CA -1.135 60.176 61.300 0.018 0.000 1.098 493 I CB 2.220 40.224 38.000 0.007 0.000 1.279 493 I HN -0.284 nan 8.210 nan 0.000 0.437 494 C N 7.190 126.508 119.300 0.030 0.000 2.520 494 C HA 0.359 4.826 4.460 0.012 0.000 0.369 494 C C 1.806 176.823 174.990 0.045 0.000 1.244 494 C CA -0.559 58.489 59.018 0.050 0.000 1.677 494 C CB -1.605 26.162 27.740 0.044 0.000 2.324 494 C HN 0.861 nan 8.230 nan 0.000 0.557 495 I N 3.420 124.027 120.570 0.060 0.000 3.001 495 I HA 0.000 4.178 4.170 0.012 0.000 0.268 495 I C 1.873 178.007 176.117 0.028 0.000 1.267 495 I CA 1.182 62.492 61.300 0.017 0.000 1.472 495 I CB -0.354 37.625 38.000 -0.036 0.000 1.089 495 I HN 0.573 nan 8.210 nan 0.000 0.468 496 S N 1.229 116.983 115.700 0.090 0.000 2.348 496 S HA -0.094 4.384 4.470 0.012 0.000 0.219 496 S C 1.871 176.495 174.600 0.039 0.000 1.033 496 S CA 1.374 59.627 58.200 0.089 0.000 0.974 496 S CB -0.229 63.055 63.200 0.141 0.000 0.868 496 S HN 0.853 nan 8.310 nan 0.000 0.459 497 C N -0.684 118.634 119.300 0.030 0.000 3.580 497 C HA 0.712 5.179 4.460 0.012 0.000 0.337 497 C C 1.705 176.691 174.990 -0.006 0.000 1.412 497 C CA 0.092 59.115 59.018 0.009 0.000 1.797 497 C CB -0.043 27.704 27.740 0.011 0.000 2.470 497 C HN 0.653 nan 8.230 nan 0.000 0.691 498 G N 1.604 110.402 108.800 -0.004 0.000 2.159 498 G HA2 -0.212 3.755 3.960 0.012 0.000 0.256 498 G HA3 -0.212 3.755 3.960 0.012 0.000 0.256 498 G C 0.144 175.037 174.900 -0.010 0.000 0.977 498 G CA 0.584 45.674 45.100 -0.016 0.000 0.652 498 G HN 1.065 nan 8.290 nan 0.000 0.531 499 S N -0.677 115.023 115.700 -0.000 0.000 2.560 499 S HA 0.396 4.874 4.470 0.012 0.000 0.284 499 S C 1.644 176.247 174.600 0.004 0.000 1.327 499 S CA -0.016 58.184 58.200 0.001 0.000 1.055 499 S CB 0.460 63.663 63.200 0.005 0.000 0.868 499 S HN 0.426 nan 8.310 nan 0.000 0.506 500 L N 3.794 125.017 121.223 0.001 0.000 2.592 500 L HA 0.189 4.536 4.340 0.012 0.000 0.227 500 L C 0.658 177.532 176.870 0.006 0.000 1.127 500 L CA 0.026 54.868 54.840 0.003 0.000 0.884 500 L CB -0.137 41.923 42.059 0.001 0.000 1.065 500 L HN 0.559 nan 8.230 nan 0.000 0.457 501 N N 0.827 119.530 118.700 0.005 0.000 3.331 501 N HA 0.090 4.838 4.740 0.012 0.000 0.303 501 N C -0.340 175.174 175.510 0.008 0.000 1.326 501 N CA 0.054 53.107 53.050 0.005 0.000 1.207 501 N CB 0.623 39.110 38.487 0.001 0.000 1.477 501 N HN -0.067 nan 8.380 nan 0.000 0.541 502 V N 0.640 120.562 119.914 0.013 0.000 2.529 502 V HA -0.011 4.117 4.120 0.012 0.000 0.292 502 V C 1.471 177.573 176.094 0.013 0.000 1.028 502 V CA 0.697 63.008 62.300 0.019 0.000 1.074 502 V CB 1.163 33.001 31.823 0.025 0.000 0.958 502 V HN 0.356 nan 8.190 nan 0.000 0.481 503 T N 4.796 119.357 114.554 0.013 0.000 3.010 503 T HA 0.400 4.757 4.350 0.012 0.000 0.257 503 T C -0.237 174.467 174.700 0.005 0.000 1.020 503 T CA 0.177 62.279 62.100 0.003 0.000 0.938 503 T CB -0.010 68.853 68.868 -0.008 0.000 1.049 503 T HN 0.318 nan 8.240 nan 0.000 0.522 504 L N 0.639 121.874 121.223 0.020 0.000 2.794 504 L HA 0.401 4.748 4.340 0.012 0.000 0.261 504 L C -1.691 175.207 176.870 0.046 0.000 0.989 504 L CA -0.586 54.272 54.840 0.029 0.000 0.900 504 L CB 1.978 44.056 42.059 0.031 0.000 1.473 504 L HN -0.134 nan 8.230 nan 0.000 0.414 505 E N 1.975 122.207 120.200 0.053 0.000 2.229 505 E HA 0.177 4.534 4.350 0.012 0.000 0.283 505 E C -0.833 175.803 176.600 0.061 0.000 1.030 505 E CA -0.565 55.875 56.400 0.068 0.000 0.836 505 E CB 0.577 30.316 29.700 0.064 0.000 1.068 505 E HN 0.401 nan 8.360 nan 0.000 0.401 506 H N 5.653 124.715 119.070 -0.012 0.000 3.070 506 H HA -0.019 4.540 4.556 0.006 0.000 0.313 506 H C -1.658 173.589 175.328 -0.135 0.000 0.997 506 H CA -1.248 54.745 56.048 -0.092 0.000 1.438 506 H CB 1.017 30.777 29.762 -0.003 0.000 1.455 506 H HN 0.395 nan 8.280 nan 0.000 0.575 507 P HA -0.055 nan 4.420 nan 0.000 0.225 507 P C 1.314 178.625 177.300 0.017 0.000 1.156 507 P CA 0.720 63.714 63.100 -0.178 0.000 0.787 507 P CB 0.566 31.979 31.700 -0.480 0.000 0.802 508 L N -2.952 118.339 121.223 0.114 0.000 2.357 508 L HA 0.237 4.585 4.340 0.012 0.000 0.211 508 L C 0.692 177.240 176.870 -0.536 0.000 1.075 508 L CA 0.508 55.200 54.840 -0.246 0.000 0.830 508 L CB -0.110 41.667 42.059 -0.469 0.000 0.996 508 L HN -0.180 nan 8.230 nan 0.000 0.467 509 F N -1.367 118.623 119.950 0.067 0.000 2.588 509 F HA 0.396 4.928 4.527 0.007 0.000 0.314 509 F C -0.039 175.754 175.800 -0.013 0.000 1.069 509 F CA -1.155 56.816 58.000 -0.050 0.000 0.931 509 F CB 1.418 40.293 39.000 -0.208 0.000 1.260 509 F HN -0.483 nan 8.300 nan 0.000 0.465 510 V N 2.358 122.390 119.914 0.197 0.000 2.493 510 V HA 0.529 4.657 4.120 0.012 0.000 0.292 510 V C 0.472 176.622 176.094 0.093 0.000 1.016 510 V CA 0.597 62.970 62.300 0.123 0.000 1.097 510 V CB -0.153 31.727 31.823 0.094 0.000 0.947 510 V HN 1.023 nan 8.190 nan 0.000 0.479 511 G N 3.317 112.171 108.800 0.091 0.000 2.337 511 G HA2 0.462 4.429 3.960 0.012 0.000 0.310 511 G HA3 0.462 4.429 3.960 0.012 0.000 0.310 511 G C -0.345 174.621 174.900 0.110 0.000 1.534 511 G CA -0.431 44.715 45.100 0.075 0.000 0.982 511 G HN 0.988 nan 8.290 nan 0.000 0.672 512 G N -0.942 107.910 108.800 0.086 0.000 2.580 512 G HA2 0.697 4.665 3.960 0.012 0.000 0.278 512 G HA3 0.697 4.665 3.960 0.012 0.000 0.278 512 G C -0.054 174.915 174.900 0.115 0.000 1.212 512 G CA 0.010 45.162 45.100 0.087 0.000 0.939 512 G HN 1.264 nan 8.290 nan 0.000 0.513 513 M N 0.039 119.690 119.600 0.084 0.000 2.322 513 M HA 0.365 4.853 4.480 0.012 0.000 0.285 513 M C -0.102 176.225 176.300 0.045 0.000 1.119 513 M CA -0.876 54.470 55.300 0.076 0.000 0.953 513 M CB 1.454 34.072 32.600 0.029 0.000 1.701 513 M HN 0.861 nan 8.290 nan 0.000 0.479 514 C N 2.982 122.307 119.300 0.041 0.000 2.480 514 C HA 0.423 4.891 4.460 0.012 0.000 0.358 514 C C 1.439 176.438 174.990 0.015 0.000 1.309 514 C CA -0.428 58.603 59.018 0.022 0.000 2.465 514 C CB 1.220 28.970 27.740 0.018 0.000 2.379 514 C HN 0.966 nan 8.230 nan 0.000 0.642 515 Q N 0.898 120.697 119.800 -0.002 0.000 2.079 515 Q HA -0.109 4.238 4.340 0.012 0.000 0.200 515 Q C 2.019 178.011 176.000 -0.014 0.000 0.974 515 Q CA 1.749 57.541 55.803 -0.019 0.000 0.840 515 Q CB -0.475 28.245 28.738 -0.029 0.000 0.898 515 Q HN 0.792 nan 8.270 nan 0.000 0.430 516 N N -0.005 118.692 118.700 -0.005 0.000 2.120 516 N HA -0.123 4.625 4.740 0.012 0.000 0.188 516 N C 1.843 177.358 175.510 0.010 0.000 1.024 516 N CA 1.104 54.151 53.050 -0.005 0.000 0.852 516 N CB -0.479 38.005 38.487 -0.006 0.000 1.003 516 N HN 0.225 nan 8.380 nan 0.000 0.424 517 C N 0.834 120.151 119.300 0.030 0.000 2.446 517 C HA 0.022 4.490 4.460 0.012 0.000 0.279 517 C C 2.564 177.622 174.990 0.112 0.000 1.366 517 C CA 0.028 59.084 59.018 0.064 0.000 1.763 517 C CB -0.663 27.125 27.740 0.079 0.000 1.929 517 C HN 0.487 nan 8.230 nan 0.000 0.509 518 K N 1.259 121.710 120.400 0.085 0.000 2.026 518 K HA -0.170 4.158 4.320 0.012 0.000 0.208 518 K C 1.645 178.297 176.600 0.087 0.000 1.048 518 K CA 1.816 58.181 56.287 0.130 0.000 0.929 518 K CB -0.185 32.298 32.500 -0.029 0.000 0.713 518 K HN 0.388 nan 8.250 nan 0.000 0.439 519 N N 0.775 119.481 118.700 0.009 0.000 2.106 519 N HA -0.133 4.614 4.740 0.012 0.000 0.188 519 N C 1.909 177.423 175.510 0.006 0.000 1.029 519 N CA 1.386 54.427 53.050 -0.015 0.000 0.848 519 N CB -0.804 37.664 38.487 -0.032 0.000 1.007 519 N HN 0.239 nan 8.380 nan 0.000 0.423 520 C N 0.232 119.534 119.300 0.004 0.000 2.376 520 C HA -0.173 4.294 4.460 0.012 0.000 0.275 520 C C 2.454 177.427 174.990 -0.028 0.000 1.200 520 C CA 0.513 59.504 59.018 -0.045 0.000 1.756 520 C CB -1.457 26.252 27.740 -0.052 0.000 2.050 520 C HN 0.413 nan 8.230 nan 0.000 0.460 521 F N 0.850 120.756 119.950 -0.073 0.000 2.065 521 F HA -0.182 4.356 4.527 0.018 0.000 0.298 521 F C 2.277 178.048 175.800 -0.049 0.000 1.112 521 F CA 1.672 59.627 58.000 -0.075 0.000 1.212 521 F CB -0.331 38.626 39.000 -0.072 0.000 0.975 521 F HN 0.143 nan 8.300 nan 0.000 0.476 522 L N -0.246 121.117 121.223 0.234 0.000 2.012 522 L HA -0.255 4.093 4.340 0.012 0.000 0.210 522 L C 2.305 179.231 176.870 0.092 0.000 1.073 522 L CA 1.850 56.736 54.840 0.076 0.000 0.748 522 L CB -0.705 41.321 42.059 -0.054 0.000 0.891 522 L HN 0.202 nan 8.230 nan 0.000 0.431 523 E N -1.112 119.105 120.200 0.028 0.000 2.072 523 E HA -0.179 4.178 4.350 0.012 0.000 0.190 523 E C 2.170 178.763 176.600 -0.010 0.000 0.982 523 E CA 1.420 57.825 56.400 0.009 0.000 0.803 523 E CB -0.065 29.613 29.700 -0.037 0.000 0.755 523 E HN 0.500 nan 8.360 nan 0.000 0.453 524 C N 0.728 119.958 119.300 -0.115 0.000 2.634 524 C HA 0.339 4.807 4.460 0.012 0.000 0.268 524 C C 1.277 176.216 174.990 -0.084 0.000 1.322 524 C CA -0.618 58.297 59.018 -0.172 0.000 1.737 524 C CB -0.681 26.764 27.740 -0.491 0.000 1.976 524 C HN 0.322 nan 8.230 nan 0.000 0.547 525 A N -0.136 122.596 122.820 -0.146 0.000 2.548 525 A HA 0.329 4.657 4.320 0.012 0.000 0.247 525 A C 0.212 177.726 177.584 -0.117 0.000 1.067 525 A CA 0.376 52.222 52.037 -0.319 0.000 0.757 525 A CB -0.742 18.208 19.000 -0.084 0.000 0.996 525 A HN 0.780 nan 8.150 nan 0.000 0.504 526 Y N -1.083 119.212 120.300 -0.009 0.000 4.604 526 Y HA -0.237 4.322 4.550 0.014 0.000 0.230 526 Y C 0.913 176.844 175.900 0.052 0.000 1.066 526 Y CA 0.912 59.023 58.100 0.018 0.000 1.990 526 Y CB -1.906 36.653 38.460 0.165 0.000 1.619 526 Y HN 0.789 nan 8.280 nan 0.000 0.649 527 Q N 0.825 120.666 119.800 0.069 0.000 2.304 527 Q HA 0.246 4.594 4.340 0.012 0.000 0.260 527 Q C -0.820 175.099 176.000 -0.135 0.000 0.965 527 Q CA 0.092 55.952 55.803 0.094 0.000 0.898 527 Q CB 0.581 29.417 28.738 0.164 0.000 1.196 527 Q HN 0.338 nan 8.270 nan 0.000 0.402 528 Y N 1.372 121.697 120.300 0.043 0.000 2.409 528 Y HA 0.204 4.762 4.550 0.014 0.000 0.339 528 Y C 0.078 175.965 175.900 -0.021 0.000 1.033 528 Y CA -0.823 57.282 58.100 0.009 0.000 1.094 528 Y CB 1.478 39.948 38.460 0.015 0.000 1.210 528 Y HN 0.559 nan 8.280 nan 0.000 0.456 529 D N 0.835 121.291 120.400 0.093 0.000 2.354 529 D HA 0.030 4.678 4.640 0.012 0.000 0.247 529 D C 0.745 177.102 176.300 0.095 0.000 1.138 529 D CA -0.103 53.926 54.000 0.048 0.000 0.958 529 D CB 0.756 41.562 40.800 0.011 0.000 1.144 529 D HN 0.671 nan 8.370 nan 0.000 0.458 530 D N -0.429 120.006 120.400 0.059 0.000 2.351 530 D HA -0.197 4.450 4.640 0.012 0.000 0.216 530 D C 0.730 177.071 176.300 0.070 0.000 0.968 530 D CA 0.691 54.723 54.000 0.054 0.000 0.899 530 D CB -0.249 40.572 40.800 0.034 0.000 0.907 530 D HN 0.382 nan 8.370 nan 0.000 0.514 531 D N -0.817 119.648 120.400 0.108 0.000 2.363 531 D HA 0.087 4.735 4.640 0.012 0.000 0.226 531 D C 1.789 178.195 176.300 0.176 0.000 1.020 531 D CA 0.714 54.814 54.000 0.166 0.000 0.892 531 D CB -0.540 40.389 40.800 0.214 0.000 0.900 531 D HN 0.351 nan 8.370 nan 0.000 0.531 532 G N -0.928 107.937 108.800 0.107 0.000 2.159 532 G HA2 -0.290 3.677 3.960 0.012 0.000 0.256 532 G HA3 -0.290 3.677 3.960 0.012 0.000 0.256 532 G C -0.258 174.610 174.900 -0.053 0.000 0.977 532 G CA 0.386 45.465 45.100 -0.034 0.000 0.652 532 G HN 0.429 nan 8.290 nan 0.000 0.531 533 Y N 0.070 120.521 120.300 0.252 0.000 2.528 533 Y HA 0.604 5.161 4.550 0.012 0.000 0.335 533 Y C 1.036 176.986 175.900 0.082 0.000 1.093 533 Y CA -0.927 57.315 58.100 0.237 0.000 1.134 533 Y CB 0.889 39.415 38.460 0.110 0.000 1.253 533 Y HN 0.178 nan 8.280 nan 0.000 0.478 534 Q N 0.256 120.037 119.800 -0.031 0.000 2.395 534 Q HA 0.032 4.379 4.340 0.012 0.000 0.271 534 Q C 0.739 176.567 176.000 -0.287 0.000 1.026 534 Q CA 0.198 55.702 55.803 -0.498 0.000 0.900 534 Q CB 0.699 29.168 28.738 -0.449 0.000 1.266 534 Q HN 0.801 nan 8.270 nan 0.000 0.430 535 S N 1.182 116.647 115.700 -0.391 0.000 2.387 535 S HA -0.055 4.422 4.470 0.012 0.000 0.226 535 S C -0.314 173.895 174.600 -0.652 0.000 1.026 535 S CA 1.057 58.927 58.200 -0.549 0.000 0.972 535 S CB 0.132 62.828 63.200 -0.841 0.000 0.814 535 S HN 0.403 nan 8.310 nan 0.000 0.477 536 Y N -0.282 119.907 120.300 -0.185 0.000 2.446 536 Y HA 0.410 4.969 4.550 0.014 0.000 0.345 536 Y C 0.339 176.098 175.900 -0.235 0.000 0.984 536 Y CA -2.056 55.933 58.100 -0.185 0.000 1.058 536 Y CB 0.430 38.772 38.460 -0.198 0.000 1.220 536 Y HN -0.024 nan 8.280 nan 0.000 0.455 537 C N 2.567 121.844 119.300 -0.039 0.000 2.437 537 C HA -0.071 4.396 4.460 0.012 0.000 0.399 537 C C 1.824 176.667 174.990 -0.245 0.000 1.478 537 C CA 0.862 59.791 59.018 -0.150 0.000 1.538 537 C CB -0.702 26.999 27.740 -0.064 0.000 2.506 537 C HN 1.045 nan 8.230 nan 0.000 0.603 538 T N 5.512 119.784 114.554 -0.471 0.000 2.929 538 T HA -0.112 4.245 4.350 0.012 0.000 0.271 538 T C 1.579 176.250 174.700 -0.049 0.000 1.085 538 T CA 1.931 63.780 62.100 -0.419 0.000 1.125 538 T CB -0.082 68.359 68.868 -0.712 0.000 0.874 538 T HN 0.760 nan 8.240 nan 0.000 0.494 539 I N 0.241 120.795 120.570 -0.026 0.000 2.729 539 I HA 0.009 4.187 4.170 0.012 0.000 0.256 539 I C 2.427 178.639 176.117 0.158 0.000 1.115 539 I CA 0.635 62.020 61.300 0.143 0.000 1.446 539 I CB 0.071 38.083 38.000 0.020 0.000 1.176 539 I HN 0.374 nan 8.210 nan 0.000 0.446 540 C N -1.821 117.510 119.300 0.052 0.000 3.228 540 C HA 0.341 4.809 4.460 0.012 0.000 0.290 540 C C 1.603 176.596 174.990 0.006 0.000 1.301 540 C CA -0.886 58.158 59.018 0.043 0.000 1.703 540 C CB -0.938 26.814 27.740 0.019 0.000 2.141 540 C HN 0.673 nan 8.230 nan 0.000 0.656 541 C N 1.007 120.284 119.300 -0.040 0.000 4.400 541 C HA -0.012 4.456 4.460 0.012 0.000 0.275 541 C C 1.529 176.508 174.990 -0.018 0.000 1.391 541 C CA 0.788 59.742 59.018 -0.106 0.000 1.816 541 C CB -2.583 25.036 27.740 -0.202 0.000 1.404 541 C HN 1.042 nan 8.230 nan 0.000 0.754 542 G N -1.020 107.817 108.800 0.062 0.000 3.356 542 G HA2 0.816 4.783 3.960 0.012 0.000 0.178 542 G HA3 0.816 4.783 3.960 0.012 0.000 0.178 542 G C 0.148 175.110 174.900 0.102 0.000 1.130 542 G CA 0.579 45.755 45.100 0.126 0.000 0.800 542 G HN 2.136 nan 8.290 nan 0.000 0.669 543 G N -1.460 107.370 108.800 0.050 0.000 2.788 543 G HA2 0.086 4.054 3.960 0.012 0.000 0.686 543 G HA3 0.086 4.054 3.960 0.012 0.000 0.686 543 G C 0.025 174.925 174.900 -0.001 0.000 1.147 543 G CA 0.142 45.252 45.100 0.015 0.000 0.755 543 G HN 0.613 nan 8.290 nan 0.000 0.634 544 R N 0.630 121.122 120.500 -0.012 0.000 1.933 544 R HA 0.265 4.612 4.340 0.012 0.000 0.167 544 R C 1.121 177.399 176.300 -0.035 0.000 1.823 544 R CA 0.389 56.475 56.100 -0.024 0.000 1.418 544 R CB -0.897 29.393 30.300 -0.017 0.000 1.174 544 R HN 0.750 nan 8.270 nan 0.000 0.476 545 E N 2.520 122.699 120.200 -0.034 0.000 2.376 545 E HA 0.179 4.536 4.350 0.012 0.000 0.266 545 E C -0.736 175.835 176.600 -0.048 0.000 1.009 545 E CA -0.121 56.251 56.400 -0.046 0.000 0.902 545 E CB 0.610 30.282 29.700 -0.047 0.000 0.972 545 E HN 0.139 nan 8.360 nan 0.000 0.439 546 V N 1.754 121.629 119.914 -0.064 0.000 3.114 546 V HA 0.511 4.639 4.120 0.012 0.000 0.308 546 V C -0.684 175.348 176.094 -0.103 0.000 1.168 546 V CA -1.180 61.088 62.300 -0.052 0.000 1.015 546 V CB 1.473 33.276 31.823 -0.034 0.000 1.050 546 V HN 0.558 nan 8.190 nan 0.000 0.433 547 L N 2.603 123.761 121.223 -0.108 0.000 2.312 547 L HA 0.653 5.000 4.340 0.012 0.000 0.281 547 L C -0.149 176.723 176.870 0.002 0.000 1.070 547 L CA -0.309 54.370 54.840 -0.269 0.000 0.805 547 L CB 1.431 43.062 42.059 -0.714 0.000 1.174 547 L HN 0.582 nan 8.230 nan 0.000 0.434 548 M N 2.692 122.298 119.600 0.010 0.000 2.311 548 M HA 0.289 4.777 4.480 0.012 0.000 0.325 548 M C -0.638 175.869 176.300 0.345 0.000 1.061 548 M CA -0.368 54.980 55.300 0.080 0.000 0.957 548 M CB 2.187 34.539 32.600 -0.413 0.000 1.646 548 M HN 0.598 nan 8.290 nan 0.000 0.434 549 C N 2.749 122.297 119.300 0.412 0.000 2.632 549 C HA 0.360 4.827 4.460 0.012 0.000 0.415 549 C C 1.699 176.876 174.990 0.312 0.000 1.332 549 C CA 0.081 59.270 59.018 0.285 0.000 1.874 549 C CB -0.318 27.524 27.740 0.171 0.000 2.596 549 C HN 1.083 nan 8.230 nan 0.000 0.590 550 G N 4.428 113.354 108.800 0.210 0.000 3.026 550 G HA2 -0.022 3.945 3.960 0.012 0.000 0.208 550 G HA3 -0.022 3.945 3.960 0.012 0.000 0.208 550 G C 0.564 175.545 174.900 0.135 0.000 1.169 550 G CA 0.031 45.253 45.100 0.202 0.000 0.788 550 G HN 0.787 nan 8.290 nan 0.000 0.533 551 N N 1.104 119.864 118.700 0.100 0.000 2.401 551 N HA 0.065 4.812 4.740 0.012 0.000 0.255 551 N C 0.916 176.480 175.510 0.090 0.000 1.110 551 N CA -0.233 52.861 53.050 0.073 0.000 0.949 551 N CB 0.061 38.578 38.487 0.050 0.000 1.110 551 N HN 0.063 nan 8.380 nan 0.000 0.490 552 N N 2.900 121.636 118.700 0.059 0.000 2.520 552 N HA -0.070 4.678 4.740 0.012 0.000 0.185 552 N C 0.071 175.591 175.510 0.016 0.000 1.068 552 N CA 0.507 53.569 53.050 0.020 0.000 0.911 552 N CB 0.150 38.633 38.487 -0.007 0.000 0.961 552 N HN 0.597 nan 8.380 nan 0.000 0.446 553 N N -0.607 118.119 118.700 0.043 0.000 2.461 553 N HA 0.000 4.747 4.740 0.012 0.000 0.188 553 N C 1.385 176.956 175.510 0.103 0.000 1.134 553 N CA 0.122 53.204 53.050 0.053 0.000 0.878 553 N CB 0.345 38.865 38.487 0.055 0.000 0.972 553 N HN 0.194 nan 8.380 nan 0.000 0.456 554 C N -1.852 117.524 119.300 0.127 0.000 2.662 554 C HA 0.229 4.697 4.460 0.012 0.000 0.307 554 C C 0.884 176.012 174.990 0.231 0.000 1.796 554 C CA 0.252 59.378 59.018 0.181 0.000 2.153 554 C CB -0.229 27.604 27.740 0.154 0.000 1.725 554 C HN 0.519 nan 8.230 nan 0.000 0.733 555 C N 2.039 121.480 119.300 0.235 0.000 4.392 555 C HA -0.118 4.349 4.460 0.012 0.000 0.280 555 C C 0.583 175.781 174.990 0.347 0.000 1.381 555 C CA 0.451 59.661 59.018 0.321 0.000 1.871 555 C CB -3.412 24.500 27.740 0.287 0.000 1.323 555 C HN 0.763 nan 8.230 nan 0.000 0.772 556 R N 0.196 120.850 120.500 0.257 0.000 2.641 556 R HA 0.448 4.795 4.340 0.012 0.000 0.269 556 R C 0.465 176.874 176.300 0.181 0.000 1.074 556 R CA 0.875 57.056 56.100 0.136 0.000 1.133 556 R CB 0.470 30.836 30.300 0.110 0.000 1.029 556 R HN 0.803 nan 8.270 nan 0.000 0.488 557 C N 0.202 119.497 119.300 -0.007 0.000 2.634 557 C HA 0.749 5.217 4.460 0.012 0.000 0.313 557 C C -0.999 173.889 174.990 -0.171 0.000 1.198 557 C CA -1.262 57.792 59.018 0.059 0.000 1.605 557 C CB 0.508 28.255 27.740 0.012 0.000 2.196 557 C HN 0.635 nan 8.230 nan 0.000 0.486 558 F N 2.293 122.319 119.950 0.126 0.000 2.507 558 F HA 0.538 5.071 4.527 0.010 0.000 0.328 558 F C 1.149 176.969 175.800 0.034 0.000 1.136 558 F CA -0.590 57.484 58.000 0.123 0.000 0.930 558 F CB 1.235 40.405 39.000 0.284 0.000 1.166 558 F HN 1.141 nan 8.300 nan 0.000 0.436 559 C N 2.488 121.860 119.300 0.121 0.000 2.700 559 C HA 0.372 4.839 4.460 0.012 0.000 0.397 559 C C 1.908 176.930 174.990 0.053 0.000 1.301 559 C CA -0.126 58.924 59.018 0.054 0.000 2.219 559 C CB 0.384 28.136 27.740 0.020 0.000 2.699 559 C HN 0.908 nan 8.230 nan 0.000 0.669 560 V N -0.353 119.565 119.914 0.006 0.000 2.667 560 V HA -0.041 4.086 4.120 0.012 0.000 0.252 560 V C 2.191 178.283 176.094 -0.004 0.000 1.065 560 V CA 2.018 64.311 62.300 -0.011 0.000 1.083 560 V CB -1.204 30.596 31.823 -0.038 0.000 0.692 560 V HN 0.948 nan 8.190 nan 0.000 0.468 561 E N 0.101 120.301 120.200 -0.001 0.000 2.072 561 E HA -0.101 4.257 4.350 0.012 0.000 0.191 561 E C 2.151 178.747 176.600 -0.007 0.000 0.985 561 E CA 1.869 58.266 56.400 -0.004 0.000 0.801 561 E CB -0.648 29.049 29.700 -0.007 0.000 0.750 561 E HN 0.681 nan 8.360 nan 0.000 0.452 562 C N -0.252 119.050 119.300 0.003 0.000 2.446 562 C HA -0.069 4.398 4.460 0.012 0.000 0.277 562 C C 2.621 177.587 174.990 -0.039 0.000 1.275 562 C CA 0.389 59.400 59.018 -0.011 0.000 1.727 562 C CB -0.617 27.137 27.740 0.022 0.000 2.010 562 C HN 0.248 nan 8.230 nan 0.000 0.486 563 V N 1.057 120.966 119.914 -0.009 0.000 2.261 563 V HA -0.199 3.929 4.120 0.012 0.000 0.246 563 V C 2.111 178.174 176.094 -0.051 0.000 1.047 563 V CA 2.275 64.547 62.300 -0.046 0.000 1.015 563 V CB -0.697 31.146 31.823 0.034 0.000 0.642 563 V HN 0.465 nan 8.190 nan 0.000 0.446 564 D N -0.370 120.017 120.400 -0.021 0.000 2.178 564 D HA -0.136 4.512 4.640 0.012 0.000 0.201 564 D C 1.864 178.165 176.300 0.001 0.000 0.980 564 D CA 1.033 55.028 54.000 -0.009 0.000 0.842 564 D CB -0.098 40.702 40.800 -0.001 0.000 0.948 564 D HN 0.330 nan 8.370 nan 0.000 0.472 565 L N -0.119 121.099 121.223 -0.009 0.000 2.049 565 L HA 0.030 4.377 4.340 0.012 0.000 0.203 565 L C 2.053 178.916 176.870 -0.012 0.000 1.074 565 L CA 1.305 56.150 54.840 0.008 0.000 0.749 565 L CB -0.232 41.817 42.059 -0.018 0.000 0.907 565 L HN -0.031 nan 8.230 nan 0.000 0.439 566 L N -2.250 118.928 121.223 -0.074 0.000 2.298 566 L HA 0.009 4.357 4.340 0.012 0.000 0.209 566 L C 2.090 178.883 176.870 -0.129 0.000 1.084 566 L CA 0.160 54.929 54.840 -0.118 0.000 0.816 566 L CB -0.078 41.859 42.059 -0.204 0.000 0.967 566 L HN 0.046 nan 8.230 nan 0.000 0.460 567 V N -0.767 119.061 119.914 -0.143 0.000 2.374 567 V HA 0.303 4.431 4.120 0.012 0.000 0.241 567 V C 0.934 177.010 176.094 -0.031 0.000 1.034 567 V CA 1.065 63.304 62.300 -0.102 0.000 1.037 567 V CB -0.189 31.555 31.823 -0.133 0.000 0.682 567 V HN 0.499 nan 8.190 nan 0.000 0.463 568 G N -0.566 108.222 108.800 -0.021 0.000 2.350 568 G HA2 0.273 4.241 3.960 0.012 0.000 0.305 568 G HA3 0.273 4.241 3.960 0.012 0.000 0.305 568 G C -3.476 171.425 174.900 0.002 0.000 1.479 568 G CA -0.901 44.197 45.100 -0.003 0.000 0.949 568 G HN 0.024 nan 8.290 nan 0.000 0.651 569 P HA 0.388 nan 4.420 nan 0.000 0.267 569 P C 1.108 178.407 177.300 -0.001 0.000 1.205 569 P CA 1.828 64.930 63.100 0.003 0.000 0.765 569 P CB 1.023 32.721 31.700 -0.003 0.000 0.828 570 G N 2.658 111.456 108.800 -0.003 0.000 2.194 570 G HA2 -0.284 3.683 3.960 0.012 0.000 0.236 570 G HA3 -0.284 3.683 3.960 0.012 0.000 0.236 570 G C 1.083 175.980 174.900 -0.005 0.000 0.987 570 G CA 0.309 45.406 45.100 -0.006 0.000 0.635 570 G HN 0.664 nan 8.290 nan 0.000 0.520 571 A N 0.402 123.223 122.820 0.002 0.000 2.014 571 A HA 0.581 4.909 4.320 0.012 0.000 0.218 571 A C 2.704 180.285 177.584 -0.005 0.000 1.163 571 A CA 2.244 54.292 52.037 0.018 0.000 0.652 571 A CB -0.604 18.417 19.000 0.036 0.000 0.808 571 A HN 1.723 nan 8.150 nan 0.000 0.449 572 A N -0.809 121.994 122.820 -0.029 0.000 1.873 572 A HA -0.148 4.180 4.320 0.012 0.000 0.215 572 A C 2.063 179.581 177.584 -0.110 0.000 1.186 572 A CA 1.493 53.486 52.037 -0.073 0.000 0.616 572 A CB -0.409 18.555 19.000 -0.060 0.000 0.823 572 A HN 0.441 nan 8.150 nan 0.000 0.442 573 Q N -0.565 119.190 119.800 -0.075 0.000 2.297 573 Q HA 0.043 4.390 4.340 0.012 0.000 0.204 573 Q C 2.231 178.186 176.000 -0.076 0.000 0.962 573 Q CA 1.157 56.913 55.803 -0.079 0.000 0.879 573 Q CB -0.492 28.214 28.738 -0.053 0.000 0.947 573 Q HN 0.670 nan 8.270 nan 0.000 0.462 574 A N 1.023 123.810 122.820 -0.055 0.000 1.897 574 A HA 0.028 4.356 4.320 0.012 0.000 0.215 574 A C 2.337 179.881 177.584 -0.068 0.000 1.181 574 A CA 1.435 53.450 52.037 -0.036 0.000 0.620 574 A CB -0.543 18.459 19.000 0.004 0.000 0.821 574 A HN 0.328 nan 8.150 nan 0.000 0.443 575 A N -0.035 122.710 122.820 -0.125 0.000 1.940 575 A HA 0.024 4.352 4.320 0.012 0.000 0.219 575 A C 1.311 178.639 177.584 -0.427 0.000 1.176 575 A CA 1.035 52.890 52.037 -0.304 0.000 0.631 575 A CB -0.620 18.076 19.000 -0.506 0.000 0.814 575 A HN 0.521 nan 8.150 nan 0.000 0.446 582 N N 4.542 122.870 118.700 -0.620 0.000 2.455 582 N HA 0.397 5.144 4.740 0.012 0.000 0.280 582 N C 0.601 175.239 175.510 -1.452 0.000 1.055 582 N CA -0.087 52.546 53.050 -0.695 0.000 0.961 582 N CB 0.921 39.193 38.487 -0.359 0.000 1.121 582 N HN 0.553 nan 8.380 nan 0.000 0.476 583 C N 1.684 120.243 119.300 -1.236 0.000 2.711 583 C HA 0.256 4.723 4.460 0.012 0.000 0.306 583 C C 1.810 176.149 174.990 -1.084 0.000 1.479 583 C CA -0.493 57.579 59.018 -1.577 0.000 2.271 583 C CB -0.798 26.619 27.740 -0.540 0.000 2.155 583 C HN 0.771 nan 8.230 nan 0.000 0.674 584 Y N -0.139 119.690 120.300 -0.785 0.000 2.352 584 Y HA -0.079 4.481 4.550 0.015 0.000 0.292 584 Y C 2.669 178.475 175.900 -0.157 0.000 1.136 584 Y CA 1.291 59.050 58.100 -0.568 0.000 1.227 584 Y CB -0.410 37.658 38.460 -0.653 0.000 0.991 584 Y HN 0.409 nan 8.280 nan 0.000 0.545 585 M N -1.814 117.771 119.600 -0.026 0.000 2.349 585 M HA -0.113 4.375 4.480 0.012 0.000 0.266 585 M C 1.688 177.973 176.300 -0.025 0.000 1.076 585 M CA 0.742 55.948 55.300 -0.157 0.000 1.126 585 M CB -1.201 31.189 32.600 -0.350 0.000 1.392 585 M HN 0.332 nan 8.290 nan 0.000 0.440 586 C N -0.510 118.758 119.300 -0.053 0.000 2.674 586 C HA 0.370 4.837 4.460 0.012 0.000 0.276 586 C C 1.717 176.708 174.990 0.001 0.000 1.300 586 C CA -0.739 58.277 59.018 -0.004 0.000 1.732 586 C CB -1.076 26.626 27.740 -0.062 0.000 2.076 586 C HN 0.514 nan 8.230 nan 0.000 0.548 587 G N -0.500 108.276 108.800 -0.040 0.000 2.630 587 G HA2 0.019 3.987 3.960 0.012 0.000 0.236 587 G HA3 0.019 3.987 3.960 0.012 0.000 0.236 587 G C 0.758 175.749 174.900 0.152 0.000 1.248 587 G CA 0.151 45.286 45.100 0.058 0.000 0.844 587 G HN 0.600 nan 8.290 nan 0.000 0.588 588 H N 0.984 120.097 119.070 0.072 0.000 2.321 588 H HA 0.007 4.571 4.556 0.014 0.000 0.300 588 H C 0.906 176.271 175.328 0.062 0.000 1.087 588 H CA 1.278 57.362 56.048 0.060 0.000 1.319 588 H CB 0.178 29.962 29.762 0.036 0.000 1.379 588 H HN 0.318 nan 8.280 nan 0.000 0.501 589 K N -0.123 120.301 120.400 0.040 0.000 2.258 589 K HA 0.044 4.371 4.320 0.012 0.000 0.264 589 K C 0.836 177.392 176.600 -0.073 0.000 1.007 589 K CA 0.366 56.581 56.287 -0.121 0.000 0.941 589 K CB 1.011 33.360 32.500 -0.251 0.000 0.966 589 K HN 0.387 nan 8.250 nan 0.000 0.480 590 G N 1.078 109.814 108.800 -0.107 0.000 3.159 590 G HA2 0.005 3.972 3.960 0.012 0.000 0.232 590 G HA3 0.005 3.972 3.960 0.012 0.000 0.232 590 G C -0.026 174.878 174.900 0.007 0.000 1.116 590 G CA 0.071 45.197 45.100 0.044 0.000 0.767 590 G HN 0.466 nan 8.290 nan 0.000 0.547 591 T N 0.793 115.184 114.554 -0.272 0.000 2.786 591 T HA 0.523 4.881 4.350 0.012 0.000 0.283 591 T C -1.652 172.751 174.700 -0.494 0.000 0.992 591 T CA -0.158 61.812 62.100 -0.218 0.000 0.954 591 T CB 1.136 69.927 68.868 -0.128 0.000 0.934 591 T HN 0.129 nan 8.240 nan 0.000 0.440 592 Y N 1.939 122.231 120.300 -0.013 0.000 2.445 592 Y HA 0.501 5.058 4.550 0.010 0.000 0.332 592 Y C 1.069 176.911 175.900 -0.097 0.000 1.037 592 Y CA -0.431 57.644 58.100 -0.041 0.000 1.296 592 Y CB 1.225 39.633 38.460 -0.087 0.000 1.099 592 Y HN 1.009 nan 8.280 nan 0.000 0.496 593 G N 1.541 110.365 108.800 0.041 0.000 2.591 593 G HA2 -0.336 3.631 3.960 0.012 0.000 0.298 593 G HA3 -0.336 3.631 3.960 0.012 0.000 0.298 593 G C 0.701 175.592 174.900 -0.014 0.000 1.195 593 G CA 0.504 45.606 45.100 0.003 0.000 0.989 593 G HN 0.584 nan 8.290 nan 0.000 0.551 594 L N 0.128 121.332 121.223 -0.032 0.000 2.554 594 L HA 0.335 4.683 4.340 0.012 0.000 0.226 594 L C 1.272 178.109 176.870 -0.055 0.000 1.137 594 L CA -0.092 54.728 54.840 -0.033 0.000 0.863 594 L CB -0.111 41.931 42.059 -0.029 0.000 0.985 594 L HN 0.344 nan 8.230 nan 0.000 0.451 595 L N 2.330 123.496 121.223 -0.095 0.000 2.315 595 L HA 0.224 4.571 4.340 0.012 0.000 0.283 595 L C 0.195 177.094 176.870 0.050 0.000 1.089 595 L CA 0.229 54.978 54.840 -0.151 0.000 0.833 595 L CB 0.198 42.014 42.059 -0.405 0.000 1.170 595 L HN 0.148 nan 8.230 nan 0.000 0.442 596 R N 4.727 125.318 120.500 0.152 0.000 2.451 596 R HA 0.484 4.831 4.340 0.012 0.000 0.307 596 R C -0.573 175.924 176.300 0.329 0.000 0.965 596 R CA -0.892 55.331 56.100 0.205 0.000 0.865 596 R CB 1.172 31.534 30.300 0.103 0.000 1.174 596 R HN 0.509 nan 8.270 nan 0.000 0.455 597 R N 2.654 123.341 120.500 0.311 0.000 2.537 597 R HA 0.115 4.462 4.340 0.012 0.000 0.280 597 R C -0.410 175.954 176.300 0.107 0.000 1.058 597 R CA -0.169 56.016 56.100 0.141 0.000 1.057 597 R CB 0.736 31.114 30.300 0.131 0.000 0.973 597 R HN 0.540 nan 8.270 nan 0.000 0.438 598 R N 2.477 123.017 120.500 0.067 0.000 2.340 598 R HA -0.017 4.331 4.340 0.012 0.000 0.300 598 R C 1.069 177.495 176.300 0.209 0.000 1.069 598 R CA -0.111 56.067 56.100 0.130 0.000 0.984 598 R CB 1.103 31.475 30.300 0.120 0.000 1.003 598 R HN 0.752 nan 8.270 nan 0.000 0.459 599 E N 1.639 121.920 120.200 0.134 0.000 2.110 599 E HA -0.207 4.150 4.350 0.012 0.000 0.193 599 E C 0.219 176.844 176.600 0.043 0.000 0.988 599 E CA 1.725 58.184 56.400 0.100 0.000 0.804 599 E CB 0.022 29.752 29.700 0.050 0.000 0.745 599 E HN 0.601 nan 8.360 nan 0.000 0.458 600 D N 0.657 121.080 120.400 0.039 0.000 2.587 600 D HA -0.055 4.593 4.640 0.012 0.000 0.233 600 D C 1.159 177.452 176.300 -0.011 0.000 1.213 600 D CA -0.307 53.677 54.000 -0.027 0.000 0.827 600 D CB -1.191 39.609 40.800 -0.001 0.000 1.006 600 D HN 0.585 nan 8.370 nan 0.000 0.490 601 W N 0.895 122.190 121.300 -0.009 0.000 2.318 601 W HA -0.105 4.561 4.660 0.009 0.000 0.313 601 W C -1.580 174.952 176.519 0.022 0.000 1.221 601 W CA 0.956 58.291 57.345 -0.016 0.000 1.266 601 W CB -2.207 27.214 29.460 -0.066 0.000 1.150 601 W HN 0.068 nan 8.180 nan 0.000 0.496 602 P HA -0.209 nan 4.420 nan 0.000 0.215 602 P C 2.275 179.477 177.300 -0.164 0.000 1.157 602 P CA 3.559 66.289 63.100 -0.618 0.000 0.868 602 P CB -0.401 30.816 31.700 -0.805 0.000 0.788 603 S N -1.165 114.456 115.700 -0.133 0.000 2.489 603 S HA -0.011 4.466 4.470 0.012 0.000 0.228 603 S C 1.932 176.563 174.600 0.052 0.000 0.995 603 S CA 0.382 58.564 58.200 -0.030 0.000 0.934 603 S CB -0.728 62.447 63.200 -0.042 0.000 0.771 603 S HN 0.059 nan 8.310 nan 0.000 0.522 604 R N 0.676 121.225 120.500 0.081 0.000 2.090 604 R HA 0.212 4.560 4.340 0.012 0.000 0.228 604 R C 2.211 178.635 176.300 0.206 0.000 1.110 604 R CA 1.152 57.329 56.100 0.129 0.000 0.973 604 R CB -0.575 29.797 30.300 0.120 0.000 0.869 604 R HN 0.395 nan 8.270 nan 0.000 0.440 605 L N 0.840 122.221 121.223 0.264 0.000 2.046 605 L HA -0.228 4.119 4.340 0.012 0.000 0.208 605 L C 2.623 179.801 176.870 0.514 0.000 1.077 605 L CA 1.201 56.306 54.840 0.440 0.000 0.747 605 L CB -0.432 41.929 42.059 0.503 0.000 0.896 605 L HN 0.225 nan 8.230 nan 0.000 0.432 606 Q N -0.648 119.327 119.800 0.291 0.000 2.077 606 Q HA -0.297 4.051 4.340 0.012 0.000 0.206 606 Q C 2.151 178.289 176.000 0.230 0.000 0.989 606 Q CA 2.123 58.058 55.803 0.221 0.000 0.853 606 Q CB -0.422 28.378 28.738 0.103 0.000 0.907 606 Q HN 0.539 nan 8.270 nan 0.000 0.418 607 M N -0.444 119.269 119.600 0.190 0.000 2.067 607 M HA -0.188 4.299 4.480 0.012 0.000 0.260 607 M C 2.023 178.422 176.300 0.164 0.000 1.069 607 M CA 1.426 56.812 55.300 0.144 0.000 1.117 607 M CB -0.279 32.386 32.600 0.109 0.000 1.334 607 M HN 0.115 nan 8.290 nan 0.000 0.407 608 F N 0.609 120.592 119.950 0.055 0.000 2.027 608 F HA -0.192 4.337 4.527 0.004 0.000 0.297 608 F C 0.569 176.332 175.800 -0.061 0.000 1.129 608 F CA 1.492 59.461 58.000 -0.053 0.000 1.195 608 F CB -0.482 38.436 39.000 -0.137 0.000 0.960 608 F HN 0.032 nan 8.300 nan 0.000 0.485 609 F N 0.000 120.084 119.950 0.224 0.000 2.286 609 F HA 0.000 4.537 4.527 0.017 0.000 0.279 609 F CA 0.000 58.081 58.000 0.135 0.000 1.383 609 F CB 0.000 39.140 39.000 0.233 0.000 1.145 609 F HN 0.000 nan 8.300 nan 0.000 0.574