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 2a2n_1_B DATA FIRST_RESID 483 DATA SEQUENCE QAEGPKRVSD SAIIHTSMGD IHTKLFPVEC PKTVENFCVH SRNGYYNGHT DATA SEQUENCE FHRIIKGFMI QTGDPTGTGM GGESIWGGEF EDEFHSTLRH DRPYTLSMAN DATA SEQUENCE AGSNTNGSQF FITVVPTPWL DNKHTVFGRV TKGMEVVQRI SNVKVNPKTD DATA SEQUENCE KPYEDVSIIN ITVK 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 483 Q HA 0.000 nan 4.340 nan 0.000 0.214 483 Q C 0.000 176.003 176.000 0.005 0.000 1.003 483 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 483 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 484 A N 2.534 125.357 122.820 0.004 0.000 2.483 484 A HA 0.296 4.615 4.320 -0.000 0.000 0.238 484 A C 0.338 177.924 177.584 0.003 0.000 1.070 484 A CA 0.161 52.200 52.037 0.003 0.000 0.770 484 A CB 0.319 19.320 19.000 0.001 0.000 1.008 484 A HN 0.575 nan 8.150 nan 0.000 0.497 485 E N -0.058 120.143 120.200 0.002 0.000 2.392 485 E HA 0.474 4.824 4.350 -0.000 0.000 0.259 485 E C 0.457 177.058 176.600 0.001 0.000 1.108 485 E CA 0.853 57.254 56.400 0.002 0.000 0.916 485 E CB 0.734 30.434 29.700 0.001 0.000 0.989 485 E HN 1.218 nan 8.360 nan 0.000 0.432 486 G N 1.677 110.477 108.800 0.001 0.000 2.334 486 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.566 486 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.566 486 G C -2.817 172.083 174.900 0.000 0.000 1.413 486 G CA -1.133 43.967 45.100 -0.000 0.000 0.993 486 G HN 0.448 nan 8.290 nan 0.000 0.642 487 P HA 0.481 nan 4.420 nan 0.000 0.278 487 P C -0.561 176.737 177.300 -0.003 0.000 1.238 487 P CA -0.124 62.974 63.100 -0.003 0.000 0.794 487 P CB 1.225 32.921 31.700 -0.007 0.000 0.955 488 K N 1.416 121.815 120.400 -0.002 0.000 2.306 488 K HA 0.460 4.780 4.320 -0.000 0.000 0.236 488 K C 0.620 177.214 176.600 -0.009 0.000 1.013 488 K CA -0.868 55.418 56.287 -0.001 0.000 0.857 488 K CB 2.028 34.531 32.500 0.006 0.000 1.214 488 K HN 0.306 nan 8.250 nan 0.000 0.449 489 R N 0.512 121.005 120.500 -0.012 0.000 2.476 489 R HA 0.112 4.451 4.340 -0.000 0.000 0.276 489 R C 0.700 176.986 176.300 -0.022 0.000 0.941 489 R CA -0.037 56.045 56.100 -0.030 0.000 1.088 489 R CB 0.706 30.972 30.300 -0.057 0.000 1.216 489 R HN 0.495 nan 8.270 nan 0.000 0.533 490 V N -1.747 118.166 119.914 -0.001 0.000 3.489 490 V HA 0.538 4.658 4.120 -0.000 0.000 0.297 490 V C 0.230 176.334 176.094 0.017 0.000 1.071 490 V CA -0.470 61.840 62.300 0.016 0.000 1.074 490 V CB 1.610 33.450 31.823 0.028 0.000 1.188 490 V HN 0.056 nan 8.190 nan 0.000 0.458 491 S N -0.777 114.941 115.700 0.029 0.000 2.587 491 S HA 0.422 4.892 4.470 -0.000 0.000 0.269 491 S C -0.631 173.976 174.600 0.012 0.000 1.154 491 S CA 0.051 58.262 58.200 0.019 0.000 0.824 491 S CB 1.906 65.118 63.200 0.021 0.000 1.118 491 S HN 1.191 nan 8.310 nan 0.000 0.462 492 D N 0.943 121.338 120.400 -0.007 0.000 2.402 492 D HA 0.287 4.927 4.640 -0.000 0.000 0.216 492 D C 0.276 176.531 176.300 -0.075 0.000 1.128 492 D CA 0.240 54.216 54.000 -0.040 0.000 0.833 492 D CB 0.075 40.862 40.800 -0.021 0.000 0.971 492 D HN 0.601 nan 8.370 nan 0.000 0.503 493 S N -1.519 114.155 115.700 -0.044 0.000 2.567 493 S HA 0.787 5.257 4.470 -0.000 0.000 0.270 493 S C -1.487 173.106 174.600 -0.011 0.000 1.152 493 S CA -0.410 57.759 58.200 -0.053 0.000 0.835 493 S CB 1.684 64.861 63.200 -0.038 0.000 1.115 493 S HN 0.600 nan 8.310 nan 0.000 0.459 494 A N 0.997 123.804 122.820 -0.022 0.000 2.610 494 A HA 0.822 5.142 4.320 -0.000 0.000 0.291 494 A C -1.696 175.832 177.584 -0.092 0.000 1.086 494 A CA -0.772 51.267 52.037 0.002 0.000 0.677 494 A CB 1.096 20.188 19.000 0.154 0.000 1.278 494 A HN 0.987 nan 8.150 nan 0.000 0.414 495 I N 1.656 122.122 120.570 -0.173 0.000 2.439 495 I HA 0.304 4.474 4.170 -0.000 0.000 0.283 495 I C -0.892 174.971 176.117 -0.425 0.000 1.023 495 I CA -0.236 60.816 61.300 -0.414 0.000 1.100 495 I CB 1.484 39.115 38.000 -0.615 0.000 1.238 495 I HN 0.493 nan 8.210 nan 0.000 0.445 496 I N 5.590 126.005 120.570 -0.258 0.000 2.347 496 I HA 0.129 4.299 4.170 -0.000 0.000 0.294 496 I C 0.170 176.194 176.117 -0.155 0.000 1.090 496 I CA -0.361 60.879 61.300 -0.100 0.000 1.314 496 I CB -0.210 37.855 38.000 0.107 0.000 1.423 496 I HN 0.406 nan 8.210 nan 0.000 0.503 497 H N 5.336 124.425 119.070 0.032 0.000 2.864 497 H HA 0.193 4.749 4.556 -0.000 0.000 0.281 497 H C 0.536 175.915 175.328 0.086 0.000 1.093 497 H CA -0.150 55.917 56.048 0.032 0.000 1.453 497 H CB 0.640 30.409 29.762 0.012 0.000 1.462 497 H HN 0.572 nan 8.280 nan 0.000 0.480 498 T N -0.818 113.850 114.554 0.191 0.000 2.950 498 T HA 0.152 4.502 4.350 -0.000 0.000 0.288 498 T C 1.523 176.312 174.700 0.148 0.000 1.035 498 T CA -0.438 61.786 62.100 0.207 0.000 1.028 498 T CB 1.471 70.492 68.868 0.255 0.000 1.109 498 T HN 0.452 nan 8.240 nan 0.000 0.514 499 S N 1.419 117.204 115.700 0.141 0.000 2.440 499 S HA -0.129 4.341 4.470 -0.000 0.000 0.240 499 S C 1.634 176.277 174.600 0.071 0.000 1.014 499 S CA 0.996 59.255 58.200 0.098 0.000 0.980 499 S CB -0.766 62.493 63.200 0.097 0.000 0.775 499 S HN 0.735 nan 8.310 nan 0.000 0.499 500 M N 1.196 120.833 119.600 0.063 0.000 2.428 500 M HA 0.355 4.834 4.480 -0.000 0.000 0.239 500 M C 1.007 177.323 176.300 0.026 0.000 1.121 500 M CA 0.344 55.661 55.300 0.028 0.000 1.019 500 M CB 0.694 33.290 32.600 -0.007 0.000 1.485 500 M HN 0.605 nan 8.290 nan 0.000 0.484 501 G N -0.068 108.763 108.800 0.051 0.000 2.334 501 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.315 501 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.315 501 G C -2.023 172.915 174.900 0.064 0.000 1.284 501 G CA -1.094 44.039 45.100 0.056 0.000 0.985 501 G HN 0.117 nan 8.290 nan 0.000 0.504 502 D N 0.512 120.950 120.400 0.062 0.000 2.274 502 D HA 0.555 5.195 4.640 -0.000 0.000 0.239 502 D C 0.201 176.505 176.300 0.007 0.000 1.104 502 D CA 0.071 54.068 54.000 -0.004 0.000 0.840 502 D CB 1.349 42.155 40.800 0.011 0.000 1.100 502 D HN 0.456 nan 8.370 nan 0.000 0.477 503 I N 3.237 123.760 120.570 -0.078 0.000 2.337 503 I HA 0.115 4.285 4.170 -0.000 0.000 0.285 503 I C -0.209 175.844 176.117 -0.106 0.000 1.041 503 I CA -0.724 60.561 61.300 -0.026 0.000 1.199 503 I CB 0.446 38.448 38.000 0.004 0.000 1.370 503 I HN 0.141 nan 8.210 nan 0.000 0.470 504 H N 3.564 122.570 119.070 -0.108 0.000 2.742 504 H HA 0.304 4.860 4.556 -0.000 0.000 0.302 504 H C 0.359 175.613 175.328 -0.124 0.000 1.069 504 H CA -0.299 55.683 56.048 -0.110 0.000 1.446 504 H CB 0.696 30.402 29.762 -0.093 0.000 1.462 504 H HN 0.516 nan 8.280 nan 0.000 0.499 505 T N 0.728 115.242 114.554 -0.066 0.000 2.792 505 T HA 0.327 4.677 4.350 -0.000 0.000 0.280 505 T C -0.017 174.560 174.700 -0.205 0.000 0.990 505 T CA -1.318 60.684 62.100 -0.165 0.000 0.960 505 T CB 1.332 70.042 68.868 -0.263 0.000 0.939 505 T HN 0.509 nan 8.240 nan 0.000 0.439 506 K N 3.638 123.882 120.400 -0.260 0.000 2.326 506 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 506 K C -0.698 175.529 176.600 -0.622 0.000 1.018 506 K CA -0.528 55.546 56.287 -0.354 0.000 0.962 506 K CB 0.342 32.649 32.500 -0.322 0.000 0.953 506 K HN 0.644 nan 8.250 nan 0.000 0.475 507 L N 3.626 124.527 121.223 -0.536 0.000 2.319 507 L HA 0.459 4.799 4.340 -0.000 0.000 0.267 507 L C -0.695 175.839 176.870 -0.559 0.000 1.011 507 L CA -1.052 53.450 54.840 -0.565 0.000 0.818 507 L CB 1.194 43.133 42.059 -0.200 0.000 1.316 507 L HN 0.598 nan 8.230 nan 0.000 0.432 508 F N 1.533 121.475 119.950 -0.013 0.000 2.438 508 F HA 0.314 4.841 4.527 -0.000 0.000 0.315 508 F C -1.624 174.178 175.800 0.004 0.000 1.258 508 F CA -2.112 55.874 58.000 -0.023 0.000 1.180 508 F CB -0.026 38.942 39.000 -0.054 0.000 1.412 508 F HN 0.247 nan 8.300 nan 0.000 0.544 509 P HA -0.108 nan 4.420 nan 0.000 0.221 509 P C 1.673 179.020 177.300 0.078 0.000 1.150 509 P CA 0.968 64.123 63.100 0.092 0.000 0.800 509 P CB 0.577 32.312 31.700 0.059 0.000 0.787 510 V N 1.224 121.182 119.914 0.072 0.000 2.223 510 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 510 V C 2.454 178.565 176.094 0.029 0.000 1.045 510 V CA 2.315 64.639 62.300 0.040 0.000 1.000 510 V CB -1.564 30.272 31.823 0.022 0.000 0.635 510 V HN 0.096 nan 8.190 nan 0.000 0.445 511 E N -0.581 119.612 120.200 -0.012 0.000 2.150 511 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 511 E C 0.938 177.573 176.600 0.059 0.000 0.985 511 E CA 1.148 57.508 56.400 -0.066 0.000 0.814 511 E CB -0.227 29.261 29.700 -0.353 0.000 0.752 511 E HN 0.611 nan 8.360 nan 0.000 0.466 512 C N 1.639 120.995 119.300 0.093 0.000 3.414 512 C HA 0.281 4.741 4.460 -0.000 0.000 0.208 512 C C -1.612 173.431 174.990 0.090 0.000 1.422 512 C CA -1.348 57.737 59.018 0.110 0.000 1.437 512 C CB 0.476 28.317 27.740 0.167 0.000 1.850 512 C HN 0.306 nan 8.230 nan 0.000 0.481 513 P HA -0.143 nan 4.420 nan 0.000 0.217 513 P C 1.390 178.715 177.300 0.043 0.000 1.150 513 P CA 1.664 64.794 63.100 0.050 0.000 0.832 513 P CB 0.293 32.014 31.700 0.034 0.000 0.787 514 K N -0.544 119.874 120.400 0.031 0.000 2.116 514 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 514 K C 2.175 178.774 176.600 -0.001 0.000 1.052 514 K CA 1.233 57.522 56.287 0.003 0.000 0.952 514 K CB -1.456 30.975 32.500 -0.114 0.000 0.729 514 K HN 0.159 nan 8.250 nan 0.000 0.446 515 T N 1.791 116.385 114.554 0.067 0.000 2.708 515 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 515 T C 2.179 176.785 174.700 -0.156 0.000 1.037 515 T CA 1.287 63.398 62.100 0.019 0.000 1.146 515 T CB -0.261 68.581 68.868 -0.045 0.000 0.865 515 T HN -0.102 nan 8.240 nan 0.000 0.435 516 V N 1.500 121.391 119.914 -0.039 0.000 2.358 516 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 516 V C 2.540 178.665 176.094 0.051 0.000 1.047 516 V CA 1.917 64.243 62.300 0.044 0.000 1.035 516 V CB -0.646 31.236 31.823 0.099 0.000 0.658 516 V HN 0.559 nan 8.190 nan 0.000 0.452 517 E N 0.833 121.042 120.200 0.015 0.000 2.058 517 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 517 E C 2.239 178.736 176.600 -0.172 0.000 0.997 517 E CA 1.753 58.133 56.400 -0.033 0.000 0.801 517 E CB -0.379 29.341 29.700 0.032 0.000 0.746 517 E HN 0.680 nan 8.360 nan 0.000 0.450 518 N N -0.398 118.158 118.700 -0.240 0.000 2.061 518 N HA -0.238 4.502 4.740 -0.000 0.000 0.193 518 N C 1.980 177.411 175.510 -0.133 0.000 1.030 518 N CA 1.663 54.462 53.050 -0.419 0.000 0.856 518 N CB -0.320 37.950 38.487 -0.363 0.000 1.023 518 N HN 0.246 nan 8.380 nan 0.000 0.424 519 F N 1.672 121.556 119.950 -0.110 0.000 2.146 519 F HA -0.113 4.413 4.527 -0.000 0.000 0.298 519 F C 2.620 178.462 175.800 0.069 0.000 1.096 519 F CA 1.224 59.246 58.000 0.037 0.000 1.275 519 F CB -0.611 38.346 39.000 -0.070 0.000 1.008 519 F HN 0.144 nan 8.300 nan 0.000 0.480 520 C N -0.419 118.899 119.300 0.030 0.000 2.446 520 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 520 C C 2.802 177.702 174.990 -0.150 0.000 1.275 520 C CA 0.983 59.963 59.018 -0.064 0.000 1.727 520 C CB -1.074 26.679 27.740 0.022 0.000 2.010 520 C HN 0.408 nan 8.230 nan 0.000 0.486 521 V N 0.137 119.928 119.914 -0.204 0.000 2.270 521 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 521 V C 2.520 178.455 176.094 -0.266 0.000 1.043 521 V CA 2.054 64.192 62.300 -0.269 0.000 1.014 521 V CB -1.027 30.550 31.823 -0.411 0.000 0.645 521 V HN 0.535 nan 8.190 nan 0.000 0.447 522 H N 0.657 119.524 119.070 -0.338 0.000 2.321 522 H HA -0.156 4.400 4.556 -0.000 0.000 0.295 522 H C 2.635 177.816 175.328 -0.246 0.000 1.102 522 H CA 2.035 57.839 56.048 -0.407 0.000 1.266 522 H CB -0.462 28.952 29.762 -0.580 0.000 1.363 522 H HN 0.420 nan 8.280 nan 0.000 0.492 523 S N 0.389 116.051 115.700 -0.063 0.000 2.351 523 S HA -0.139 4.331 4.470 -0.000 0.000 0.220 523 S C 2.184 176.755 174.600 -0.049 0.000 1.035 523 S CA 1.069 59.234 58.200 -0.059 0.000 1.031 523 S CB -0.103 62.919 63.200 -0.296 0.000 0.928 523 S HN 0.440 nan 8.310 nan 0.000 0.433 524 R N 1.442 121.894 120.500 -0.080 0.000 2.127 524 R HA -0.018 4.322 4.340 -0.000 0.000 0.238 524 R C 0.995 177.266 176.300 -0.049 0.000 1.134 524 R CA 1.317 57.381 56.100 -0.059 0.000 0.975 524 R CB -0.469 29.788 30.300 -0.072 0.000 0.865 524 R HN 0.361 nan 8.270 nan 0.000 0.447 525 N N -0.180 118.486 118.700 -0.056 0.000 2.449 525 N HA 0.016 4.756 4.740 -0.000 0.000 0.191 525 N C 0.843 176.351 175.510 -0.004 0.000 1.161 525 N CA 0.937 53.967 53.050 -0.034 0.000 0.863 525 N CB 0.458 38.919 38.487 -0.043 0.000 0.980 525 N HN 0.371 nan 8.380 nan 0.000 0.458 526 G N 0.477 109.273 108.800 -0.007 0.000 2.203 526 G HA2 -0.414 3.545 3.960 -0.000 0.000 0.263 526 G HA3 -0.414 3.545 3.960 -0.000 0.000 0.263 526 G C 0.692 175.563 174.900 -0.048 0.000 1.012 526 G CA 0.703 45.794 45.100 -0.014 0.000 0.749 526 G HN 0.479 nan 8.290 nan 0.000 0.512 527 Y N 0.016 120.189 120.300 -0.212 0.000 2.128 527 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 527 Y C 2.452 177.995 175.900 -0.595 0.000 1.154 527 Y CA 2.548 60.434 58.100 -0.357 0.000 1.149 527 Y CB -0.176 37.996 38.460 -0.479 0.000 0.976 527 Y HN 0.372 nan 8.280 nan 0.000 0.505 528 Y N 0.130 120.204 120.300 -0.376 0.000 2.583 528 Y HA 0.022 4.571 4.550 -0.000 0.000 0.293 528 Y C 0.352 175.897 175.900 -0.591 0.000 1.157 528 Y CA -0.079 57.546 58.100 -0.792 0.000 1.315 528 Y CB -0.814 37.498 38.460 -0.247 0.000 1.021 528 Y HN 0.033 nan 8.280 nan 0.000 0.536 529 N N 0.482 119.064 118.700 -0.196 0.000 2.468 529 N HA 0.257 4.997 4.740 -0.000 0.000 0.265 529 N C 1.325 176.829 175.510 -0.010 0.000 1.199 529 N CA 1.217 54.233 53.050 -0.057 0.000 0.928 529 N CB 0.700 39.168 38.487 -0.031 0.000 1.059 529 N HN 0.419 nan 8.380 nan 0.000 0.467 530 G N 0.804 109.636 108.800 0.053 0.000 2.253 530 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 530 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 530 G C 0.080 175.069 174.900 0.148 0.000 0.998 530 G CA -0.067 45.085 45.100 0.086 0.000 0.621 530 G HN 0.762 nan 8.290 nan 0.000 0.524 531 H N 1.590 120.643 119.070 -0.029 0.000 2.913 531 H HA 0.369 4.925 4.556 -0.000 0.000 0.365 531 H C 1.012 176.308 175.328 -0.053 0.000 1.155 531 H CA 1.018 57.037 56.048 -0.049 0.000 1.417 531 H CB 0.553 30.294 29.762 -0.036 0.000 1.386 531 H HN 0.499 nan 8.280 nan 0.000 0.614 532 T N -0.792 113.787 114.554 0.043 0.000 2.916 532 T HA 0.346 4.696 4.350 -0.000 0.000 0.292 532 T C -0.443 174.226 174.700 -0.052 0.000 1.055 532 T CA -0.962 61.163 62.100 0.041 0.000 1.009 532 T CB 0.883 69.802 68.868 0.086 0.000 1.118 532 T HN 0.269 nan 8.240 nan 0.000 0.497 533 F N 3.495 123.464 119.950 0.031 0.000 2.494 533 F HA 0.191 4.718 4.527 -0.000 0.000 0.351 533 F C 2.156 177.918 175.800 -0.063 0.000 1.205 533 F CA -0.404 57.566 58.000 -0.049 0.000 1.125 533 F CB 0.167 39.134 39.000 -0.054 0.000 1.268 533 F HN 0.770 nan 8.300 nan 0.000 0.593 534 H N 2.109 121.208 119.070 0.048 0.000 2.535 534 H HA 0.126 4.682 4.556 -0.000 0.000 0.273 534 H C 0.490 175.834 175.328 0.027 0.000 0.983 534 H CA 0.203 56.260 56.048 0.016 0.000 1.238 534 H CB 0.347 30.088 29.762 -0.036 0.000 1.412 534 H HN 0.487 nan 8.280 nan 0.000 0.562 535 R N 1.068 121.334 120.500 -0.390 0.000 2.507 535 R HA 0.441 4.781 4.340 -0.000 0.000 0.298 535 R C -1.732 174.497 176.300 -0.119 0.000 1.087 535 R CA -0.385 55.585 56.100 -0.216 0.000 0.917 535 R CB 0.899 31.039 30.300 -0.267 0.000 1.173 535 R HN 0.108 nan 8.270 nan 0.000 0.472 536 I N 6.432 126.983 120.570 -0.032 0.000 2.389 536 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 536 I C -0.313 175.822 176.117 0.031 0.000 0.999 536 I CA -0.813 60.484 61.300 -0.004 0.000 1.129 536 I CB 2.022 40.023 38.000 0.003 0.000 1.288 536 I HN 0.516 nan 8.210 nan 0.000 0.444 537 I N 6.645 127.253 120.570 0.063 0.000 2.359 537 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 537 I C 0.326 176.535 176.117 0.153 0.000 1.018 537 I CA -0.727 60.658 61.300 0.143 0.000 1.173 537 I CB 1.227 39.407 38.000 0.300 0.000 1.326 537 I HN 0.532 nan 8.210 nan 0.000 0.462 538 K N 5.107 125.570 120.400 0.107 0.000 2.511 538 K HA 0.040 4.360 4.320 -0.000 0.000 0.280 538 K C 1.173 177.848 176.600 0.125 0.000 1.008 538 K CA 1.212 57.554 56.287 0.093 0.000 1.050 538 K CB 0.310 32.850 32.500 0.067 0.000 0.889 538 K HN 0.929 nan 8.250 nan 0.000 0.484 539 G N 3.475 112.347 108.800 0.120 0.000 2.168 539 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 539 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 539 G C -0.076 174.977 174.900 0.256 0.000 0.997 539 G CA 0.494 45.678 45.100 0.140 0.000 0.708 539 G HN 0.653 nan 8.290 nan 0.000 0.520 540 F N -0.099 119.885 119.950 0.056 0.000 1.948 540 F HA 0.745 5.272 4.527 -0.000 0.000 0.221 540 F C 0.387 176.215 175.800 0.048 0.000 1.234 540 F CA 1.047 59.093 58.000 0.077 0.000 1.301 540 F CB 0.196 39.248 39.000 0.087 0.000 1.848 540 F HN 0.449 nan 8.300 nan 0.000 0.260 541 M N 1.533 121.005 119.600 -0.214 0.000 2.534 541 M HA 0.476 4.955 4.480 -0.000 0.000 0.280 541 M C -1.715 174.504 176.300 -0.135 0.000 1.217 541 M CA -0.808 54.319 55.300 -0.288 0.000 0.893 541 M CB 1.957 34.171 32.600 -0.643 0.000 1.730 541 M HN 0.240 nan 8.290 nan 0.000 0.483 542 I N -0.508 120.051 120.570 -0.018 0.000 2.377 542 I HA 0.731 4.901 4.170 -0.000 0.000 0.293 542 I C -1.081 175.132 176.117 0.161 0.000 0.987 542 I CA -0.537 60.790 61.300 0.046 0.000 1.185 542 I CB 1.776 39.744 38.000 -0.053 0.000 1.341 542 I HN 0.954 nan 8.210 nan 0.000 0.455 543 Q N 4.406 124.245 119.800 0.065 0.000 2.342 543 Q HA 0.621 4.961 4.340 -0.000 0.000 0.267 543 Q C -0.908 174.941 176.000 -0.251 0.000 1.038 543 Q CA -0.417 55.343 55.803 -0.071 0.000 0.832 543 Q CB 2.350 30.975 28.738 -0.188 0.000 1.323 543 Q HN 0.926 nan 8.270 nan 0.000 0.448 544 T N 0.442 114.746 114.554 -0.417 0.000 2.618 544 T HA 0.628 4.978 4.350 -0.000 0.000 0.293 544 T C -0.305 174.189 174.700 -0.343 0.000 1.093 544 T CA 0.436 62.219 62.100 -0.529 0.000 1.061 544 T CB 1.093 69.238 68.868 -1.206 0.000 1.498 544 T HN 1.008 nan 8.240 nan 0.000 0.494 545 G N 1.874 110.614 108.800 -0.101 0.000 2.149 545 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.235 545 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.235 545 G C -0.455 174.667 174.900 0.370 0.000 1.018 545 G CA 0.396 45.736 45.100 0.400 0.000 0.728 545 G HN 0.775 nan 8.290 nan 0.000 0.508 546 D N -0.199 120.227 120.400 0.043 0.000 2.440 546 D HA 0.521 5.161 4.640 -0.000 0.000 0.239 546 D C -0.905 175.016 176.300 -0.631 0.000 1.084 546 D CA -2.212 51.664 54.000 -0.207 0.000 0.843 546 D CB 1.715 42.330 40.800 -0.307 0.000 1.097 546 D HN 0.046 nan 8.370 nan 0.000 0.531 547 P HA -0.097 nan 4.420 nan 0.000 0.220 547 P C 1.263 178.322 177.300 -0.402 0.000 1.148 547 P CA 1.259 63.913 63.100 -0.743 0.000 0.803 547 P CB 0.182 31.645 31.700 -0.396 0.000 0.782 548 T N -5.010 109.369 114.554 -0.291 0.000 3.043 548 T HA 0.165 4.515 4.350 -0.000 0.000 0.263 548 T C 1.565 176.129 174.700 -0.227 0.000 1.094 548 T CA 0.695 62.671 62.100 -0.207 0.000 1.127 548 T CB -1.275 67.501 68.868 -0.152 0.000 0.905 548 T HN 0.215 nan 8.240 nan 0.000 0.490 549 G N 1.216 109.824 108.800 -0.321 0.000 2.221 549 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.265 549 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.265 549 G C 0.688 175.365 174.900 -0.372 0.000 1.041 549 G CA 1.068 45.972 45.100 -0.326 0.000 0.807 549 G HN 1.112 nan 8.290 nan 0.000 0.502 550 T N -4.738 109.546 114.554 -0.450 0.000 2.958 550 T HA 0.488 4.838 4.350 -0.000 0.000 0.256 550 T C 2.257 176.791 174.700 -0.277 0.000 0.983 550 T CA 1.617 63.553 62.100 -0.274 0.000 0.924 550 T CB 0.730 69.506 68.868 -0.153 0.000 1.136 550 T HN 2.092 nan 8.240 nan 0.000 0.506 551 G N 2.015 110.534 108.800 -0.468 0.000 2.194 551 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.236 551 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.236 551 G C 0.491 175.368 174.900 -0.038 0.000 0.987 551 G CA 0.274 45.298 45.100 -0.127 0.000 0.635 551 G HN 0.551 nan 8.290 nan 0.000 0.520 552 M N 0.888 120.443 119.600 -0.074 0.000 2.785 552 M HA 0.480 4.960 4.480 -0.000 0.000 0.374 552 M C 0.725 177.012 176.300 -0.023 0.000 1.221 552 M CA 0.470 55.757 55.300 -0.021 0.000 0.912 552 M CB 1.301 33.893 32.600 -0.013 0.000 1.355 552 M HN 0.384 nan 8.290 nan 0.000 0.513 553 G N -0.531 108.245 108.800 -0.041 0.000 2.680 553 G HA2 0.808 4.768 3.960 -0.000 0.000 0.290 553 G HA3 0.808 4.768 3.960 -0.000 0.000 0.290 553 G C -0.495 174.427 174.900 0.036 0.000 1.355 553 G CA -0.366 44.721 45.100 -0.021 0.000 0.903 553 G HN 0.410 nan 8.290 nan 0.000 0.474 554 G N -0.764 108.086 108.800 0.083 0.000 2.675 554 G HA2 0.460 4.420 3.960 -0.000 0.000 0.686 554 G HA3 0.460 4.420 3.960 -0.000 0.000 0.686 554 G C -0.497 174.517 174.900 0.191 0.000 1.215 554 G CA 0.250 45.466 45.100 0.195 0.000 0.777 554 G HN 1.573 nan 8.290 nan 0.000 0.638 555 E N -1.142 119.182 120.200 0.206 0.000 2.454 555 E HA 0.747 5.097 4.350 -0.000 0.000 0.279 555 E C 0.325 177.063 176.600 0.231 0.000 1.029 555 E CA -0.494 56.023 56.400 0.195 0.000 0.831 555 E CB 0.942 30.740 29.700 0.163 0.000 1.405 555 E HN 1.549 nan 8.360 nan 0.000 0.463 556 S N 0.042 115.919 115.700 0.295 0.000 2.617 556 S HA 0.119 4.589 4.470 -0.000 0.000 0.259 556 S C 1.539 176.064 174.600 -0.125 0.000 1.301 556 S CA -0.160 58.201 58.200 0.268 0.000 0.984 556 S CB 0.095 63.595 63.200 0.500 0.000 0.954 556 S HN 0.763 nan 8.310 nan 0.000 0.572 557 I N -2.518 117.608 120.570 -0.740 0.000 2.614 557 I HA 0.081 4.251 4.170 -0.000 0.000 0.258 557 I C 0.918 176.603 176.117 -0.721 0.000 1.189 557 I CA 0.539 61.217 61.300 -1.036 0.000 1.462 557 I CB -0.365 36.798 38.000 -1.395 0.000 1.092 557 I HN 0.553 nan 8.210 nan 0.000 0.442 558 W N 3.034 124.226 121.300 -0.181 0.000 3.391 558 W HA 0.459 5.118 4.660 -0.000 0.000 0.372 558 W C 1.099 177.592 176.519 -0.044 0.000 1.171 558 W CA -0.088 57.192 57.345 -0.107 0.000 1.862 558 W CB -0.807 28.593 29.460 -0.101 0.000 1.048 558 W HN 0.378 nan 8.180 nan 0.000 0.726 559 G N 2.007 110.866 108.800 0.099 0.000 2.381 559 G HA2 0.070 4.030 3.960 -0.000 0.000 0.281 559 G HA3 0.070 4.030 3.960 -0.000 0.000 0.281 559 G C 0.440 175.426 174.900 0.142 0.000 0.984 559 G CA 0.429 45.588 45.100 0.098 0.000 1.339 559 G HN 0.690 nan 8.290 nan 0.000 0.485 560 G N 0.077 108.983 108.800 0.176 0.000 2.384 560 G HA2 0.431 4.391 3.960 -0.000 0.000 0.113 560 G HA3 0.431 4.391 3.960 -0.000 0.000 0.113 560 G C -0.744 174.297 174.900 0.234 0.000 1.224 560 G CA 0.157 45.362 45.100 0.176 0.000 1.126 560 G HN 0.882 nan 8.290 nan 0.000 0.461 561 E N -0.482 119.854 120.200 0.226 0.000 2.317 561 E HA 0.648 4.998 4.350 -0.000 0.000 0.270 561 E C -1.173 175.585 176.600 0.263 0.000 0.885 561 E CA -0.749 55.783 56.400 0.220 0.000 0.760 561 E CB 2.572 32.331 29.700 0.098 0.000 1.227 561 E HN 0.652 nan 8.360 nan 0.000 0.434 562 F N -1.186 118.805 119.950 0.069 0.000 2.675 562 F HA 0.565 5.092 4.527 -0.000 0.000 0.324 562 F C -0.141 175.643 175.800 -0.028 0.000 1.106 562 F CA -1.183 56.810 58.000 -0.011 0.000 0.970 562 F CB 0.861 39.836 39.000 -0.042 0.000 1.385 562 F HN 0.308 nan 8.300 nan 0.000 0.489 563 E N 0.703 120.942 120.200 0.065 0.000 2.374 563 E HA 0.101 4.451 4.350 -0.000 0.000 0.260 563 E C -0.980 175.529 176.600 -0.151 0.000 1.101 563 E CA -0.618 55.747 56.400 -0.057 0.000 0.907 563 E CB 0.575 30.267 29.700 -0.013 0.000 1.014 563 E HN 0.552 nan 8.360 nan 0.000 0.427 564 D N 2.199 122.455 120.400 -0.239 0.000 2.339 564 D HA 0.118 4.758 4.640 -0.000 0.000 0.245 564 D C -0.567 175.483 176.300 -0.416 0.000 1.115 564 D CA 0.388 54.118 54.000 -0.450 0.000 0.917 564 D CB 0.985 41.310 40.800 -0.792 0.000 1.192 564 D HN 0.385 nan 8.370 nan 0.000 0.428 565 E N 1.065 120.999 120.200 -0.443 0.000 3.651 565 E HA 0.145 4.495 4.350 -0.000 0.000 0.220 565 E C -0.537 175.993 176.600 -0.116 0.000 1.222 565 E CA -0.475 55.810 56.400 -0.192 0.000 1.114 565 E CB 0.304 29.996 29.700 -0.014 0.000 1.278 565 E HN 0.215 nan 8.360 nan 0.000 0.412 566 F N 1.038 121.054 119.950 0.109 0.000 2.485 566 F HA 0.259 4.786 4.527 -0.000 0.000 0.327 566 F C 0.959 176.844 175.800 0.140 0.000 1.203 566 F CA 0.091 58.160 58.000 0.115 0.000 1.295 566 F CB 0.394 39.443 39.000 0.081 0.000 1.191 566 F HN 0.264 nan 8.300 nan 0.000 0.588 567 H N -0.795 118.413 119.070 0.231 0.000 3.085 567 H HA 0.149 4.705 4.556 -0.000 0.000 0.356 567 H C 0.285 175.648 175.328 0.058 0.000 1.178 567 H CA 0.003 56.111 56.048 0.101 0.000 1.214 567 H CB 2.272 32.058 29.762 0.041 0.000 1.881 567 H HN 0.553 nan 8.280 nan 0.000 0.538 568 S N 1.483 117.108 115.700 -0.124 0.000 2.419 568 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 568 S C 1.569 176.219 174.600 0.084 0.000 1.016 568 S CA 1.586 59.771 58.200 -0.025 0.000 0.974 568 S CB -0.473 62.662 63.200 -0.108 0.000 0.786 568 S HN 0.699 nan 8.310 nan 0.000 0.492 569 T N -0.433 114.284 114.554 0.271 0.000 3.100 569 T HA 0.363 4.713 4.350 -0.000 0.000 0.253 569 T C 0.405 175.082 174.700 -0.038 0.000 1.118 569 T CA -0.222 61.941 62.100 0.105 0.000 1.058 569 T CB -0.487 68.429 68.868 0.079 0.000 0.953 569 T HN 0.331 nan 8.240 nan 0.000 0.515 570 L N 2.438 123.654 121.223 -0.012 0.000 2.277 570 L HA 0.618 4.958 4.340 -0.000 0.000 0.284 570 L C -0.171 176.656 176.870 -0.073 0.000 1.028 570 L CA -0.877 53.882 54.840 -0.134 0.000 0.835 570 L CB 0.794 42.759 42.059 -0.156 0.000 1.215 570 L HN -0.019 nan 8.230 nan 0.000 0.425 571 R N 0.703 121.137 120.500 -0.110 0.000 2.795 571 R HA 0.333 4.673 4.340 -0.000 0.000 0.275 571 R C -0.404 175.820 176.300 -0.127 0.000 0.981 571 R CA -1.041 55.023 56.100 -0.061 0.000 0.917 571 R CB 1.288 31.587 30.300 -0.002 0.000 1.202 571 R HN 0.429 nan 8.270 nan 0.000 0.469 572 H N 0.712 119.759 119.070 -0.039 0.000 2.930 572 H HA 0.017 4.573 4.556 -0.000 0.000 0.307 572 H C 0.522 175.797 175.328 -0.089 0.000 1.247 572 H CA 0.098 56.100 56.048 -0.077 0.000 1.181 572 H CB -0.239 29.453 29.762 -0.118 0.000 1.390 572 H HN 0.471 nan 8.280 nan 0.000 0.549 573 D N 0.284 120.692 120.400 0.014 0.000 2.340 573 D HA -0.045 4.595 4.640 -0.000 0.000 0.220 573 D C 0.475 176.769 176.300 -0.011 0.000 1.039 573 D CA -0.205 53.798 54.000 0.004 0.000 0.866 573 D CB 0.296 41.097 40.800 0.002 0.000 0.913 573 D HN 0.554 nan 8.370 nan 0.000 0.523 574 R N -1.400 119.083 120.500 -0.029 0.000 2.663 574 R HA 0.523 4.863 4.340 -0.000 0.000 0.267 574 R C -3.253 172.982 176.300 -0.109 0.000 1.038 574 R CA -1.603 54.468 56.100 -0.047 0.000 0.886 574 R CB 0.786 31.076 30.300 -0.017 0.000 1.249 574 R HN -0.259 nan 8.270 nan 0.000 0.463 575 P HA 0.011 nan 4.420 nan 0.000 0.271 575 P C -0.842 176.185 177.300 -0.454 0.000 1.244 575 P CA 0.155 62.935 63.100 -0.532 0.000 0.793 575 P CB 0.037 31.145 31.700 -0.987 0.000 0.984 576 Y N -3.447 116.843 120.300 -0.017 0.000 3.790 576 Y HA -0.165 4.385 4.550 -0.000 0.000 0.226 576 Y C 0.358 176.210 175.900 -0.080 0.000 1.257 576 Y CA 0.422 58.496 58.100 -0.043 0.000 1.765 576 Y CB -3.272 35.165 38.460 -0.039 0.000 1.552 576 Y HN 0.174 nan 8.280 nan 0.000 0.650 577 T N 1.566 116.100 114.554 -0.034 0.000 2.845 577 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 577 T C 0.059 174.618 174.700 -0.236 0.000 0.980 577 T CA -0.618 61.408 62.100 -0.123 0.000 1.071 577 T CB 1.464 70.246 68.868 -0.143 0.000 0.941 577 T HN 0.241 nan 8.240 nan 0.000 0.487 578 L N 3.442 124.427 121.223 -0.396 0.000 2.272 578 L HA 0.673 5.013 4.340 -0.000 0.000 0.289 578 L C -0.470 175.918 176.870 -0.803 0.000 1.032 578 L CA 0.366 54.821 54.840 -0.642 0.000 0.810 578 L CB 0.908 42.425 42.059 -0.904 0.000 1.205 578 L HN 0.599 nan 8.230 nan 0.000 0.422 579 S N 4.830 120.079 115.700 -0.751 0.000 2.588 579 S HA 0.642 5.112 4.470 -0.000 0.000 0.275 579 S C -0.847 173.722 174.600 -0.052 0.000 1.130 579 S CA -0.852 57.084 58.200 -0.440 0.000 0.855 579 S CB 1.761 64.597 63.200 -0.607 0.000 1.116 579 S HN 0.526 nan 8.310 nan 0.000 0.472 580 M N 2.205 122.037 119.600 0.388 0.000 2.185 580 M HA 0.348 4.828 4.480 -0.000 0.000 0.357 580 M C 1.254 177.953 176.300 0.664 0.000 1.260 580 M CA -0.444 55.134 55.300 0.464 0.000 1.124 580 M CB 0.491 33.250 32.600 0.265 0.000 1.600 580 M HN 0.947 nan 8.290 nan 0.000 0.467 581 A N 4.814 128.025 122.820 0.651 0.000 1.825 581 A HA -0.071 4.248 4.320 -0.000 0.000 0.214 581 A C 0.723 178.618 177.584 0.519 0.000 1.206 581 A CA 1.727 54.137 52.037 0.623 0.000 0.609 581 A CB -0.686 18.565 19.000 0.420 0.000 0.851 581 A HN 1.067 nan 8.150 nan 0.000 0.445 582 N N -2.746 116.138 118.700 0.306 0.000 6.481 582 N HA -0.016 4.724 4.740 -0.000 0.000 0.407 582 N C -0.520 175.081 175.510 0.151 0.000 0.969 582 N CA 1.308 54.462 53.050 0.172 0.000 1.867 582 N CB -1.119 37.420 38.487 0.087 0.000 0.742 582 N HN 1.402 nan 8.380 nan 0.000 0.489 583 A N -0.133 122.735 122.820 0.081 0.000 2.956 583 A HA 0.743 5.063 4.320 -0.000 0.000 0.294 583 A C 1.481 179.089 177.584 0.039 0.000 0.993 583 A CA 0.797 52.875 52.037 0.070 0.000 1.032 583 A CB -0.928 18.110 19.000 0.062 0.000 1.129 583 A HN 2.310 nan 8.150 nan 0.000 0.505 584 G N -0.263 108.545 108.800 0.013 0.000 2.729 584 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 584 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 584 G C 0.444 175.357 174.900 0.022 0.000 1.252 584 G CA 0.403 45.507 45.100 0.008 0.000 0.751 584 G HN 1.423 nan 8.290 nan 0.000 0.527 585 S N 1.035 116.745 115.700 0.018 0.000 2.779 585 S HA 0.531 5.001 4.470 -0.000 0.000 0.293 585 S C 0.208 174.800 174.600 -0.013 0.000 1.150 585 S CA 0.347 58.557 58.200 0.016 0.000 1.057 585 S CB 0.677 63.892 63.200 0.025 0.000 1.021 585 S HN 0.957 nan 8.310 nan 0.000 0.485 586 N N 1.585 120.254 118.700 -0.051 0.000 2.721 586 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 586 N C 0.562 176.017 175.510 -0.091 0.000 1.072 586 N CA 1.577 54.568 53.050 -0.098 0.000 0.710 586 N CB -1.823 36.629 38.487 -0.059 0.000 0.993 586 N HN 0.694 nan 8.380 nan 0.000 0.547 587 T N -4.591 109.917 114.554 -0.077 0.000 3.186 587 T HA 0.115 4.465 4.350 -0.000 0.000 0.257 587 T C 0.454 175.111 174.700 -0.070 0.000 1.029 587 T CA -0.573 61.506 62.100 -0.035 0.000 0.916 587 T CB 0.173 69.050 68.868 0.015 0.000 1.041 587 T HN 0.124 nan 8.240 nan 0.000 0.562 588 N N 2.124 120.671 118.700 -0.256 0.000 2.359 588 N HA 0.229 4.969 4.740 -0.000 0.000 0.261 588 N C 0.841 176.217 175.510 -0.223 0.000 1.267 588 N CA 0.702 53.474 53.050 -0.463 0.000 0.864 588 N CB 1.229 38.908 38.487 -1.346 0.000 1.063 588 N HN 0.588 nan 8.380 nan 0.000 0.474 589 G N 0.557 109.414 108.800 0.095 0.000 2.710 589 G HA2 0.053 4.013 3.960 -0.000 0.000 0.198 589 G HA3 0.053 4.013 3.960 -0.000 0.000 0.198 589 G C 0.745 175.900 174.900 0.425 0.000 1.797 589 G CA 0.289 45.572 45.100 0.305 0.000 0.759 589 G HN 0.522 nan 8.290 nan 0.000 0.808 590 S N -0.844 115.070 115.700 0.357 0.000 2.539 590 S HA 0.258 4.728 4.470 -0.000 0.000 0.226 590 S C 0.837 175.815 174.600 0.631 0.000 1.054 590 S CA 0.002 58.460 58.200 0.431 0.000 0.910 590 S CB 0.036 63.375 63.200 0.231 0.000 0.818 590 S HN 0.367 nan 8.310 nan 0.000 0.490 591 Q N 1.282 121.356 119.800 0.457 0.000 2.337 591 Q HA 0.488 4.828 4.340 -0.000 0.000 0.270 591 Q C -0.868 175.438 176.000 0.509 0.000 1.002 591 Q CA -0.025 56.019 55.803 0.400 0.000 0.888 591 Q CB 0.540 29.451 28.738 0.288 0.000 1.222 591 Q HN 0.663 nan 8.270 nan 0.000 0.400 592 F N 0.356 120.510 119.950 0.340 0.000 2.662 592 F HA 0.773 5.300 4.527 -0.000 0.000 0.312 592 F C -1.466 174.516 175.800 0.304 0.000 1.113 592 F CA -1.647 56.549 58.000 0.327 0.000 0.951 592 F CB 1.095 40.300 39.000 0.342 0.000 1.344 592 F HN 0.417 nan 8.300 nan 0.000 0.462 593 F N 0.186 120.302 119.950 0.276 0.000 2.599 593 F HA 0.881 5.408 4.527 -0.000 0.000 0.311 593 F C -1.881 173.993 175.800 0.122 0.000 1.076 593 F CA -1.662 56.385 58.000 0.078 0.000 0.937 593 F CB 1.675 40.629 39.000 -0.076 0.000 1.282 593 F HN 0.501 nan 8.300 nan 0.000 0.460 594 I N 2.093 122.780 120.570 0.195 0.000 2.465 594 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 594 I C -0.128 176.056 176.117 0.112 0.000 1.014 594 I CA -0.896 60.449 61.300 0.074 0.000 1.093 594 I CB 2.597 40.667 38.000 0.117 0.000 1.267 594 I HN 0.886 nan 8.210 nan 0.000 0.431 595 T N 1.782 116.372 114.554 0.060 0.000 2.899 595 T HA 0.361 4.711 4.350 -0.000 0.000 0.284 595 T C 0.709 175.365 174.700 -0.073 0.000 1.004 595 T CA -0.553 61.551 62.100 0.006 0.000 1.043 595 T CB 1.866 70.739 68.868 0.008 0.000 1.013 595 T HN 0.503 nan 8.240 nan 0.000 0.518 596 V N -1.148 118.708 119.914 -0.097 0.000 3.556 596 V HA 0.444 4.564 4.120 -0.000 0.000 0.287 596 V C 0.354 176.295 176.094 -0.255 0.000 1.422 596 V CA 0.167 62.345 62.300 -0.203 0.000 1.038 596 V CB -0.599 31.222 31.823 -0.004 0.000 0.850 596 V HN 0.924 nan 8.190 nan 0.000 0.437 597 V N -4.596 115.241 119.914 -0.128 0.000 3.141 597 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 597 V C -3.080 172.966 176.094 -0.080 0.000 1.157 597 V CA -2.934 59.319 62.300 -0.080 0.000 1.041 597 V CB 1.370 33.230 31.823 0.061 0.000 1.071 597 V HN 0.024 nan 8.190 nan 0.000 0.441 598 P HA 0.206 nan 4.420 nan 0.000 0.264 598 P C 0.083 177.311 177.300 -0.121 0.000 1.193 598 P CA 0.537 63.606 63.100 -0.051 0.000 0.763 598 P CB 0.242 31.939 31.700 -0.004 0.000 0.810 599 T N 0.280 114.656 114.554 -0.296 0.000 3.514 599 T HA 0.342 4.691 4.350 -0.000 0.000 0.259 599 T C -2.199 171.956 174.700 -0.907 0.000 1.466 599 T CA -2.110 59.395 62.100 -0.991 0.000 1.562 599 T CB 0.381 68.757 68.868 -0.821 0.000 0.924 599 T HN 0.063 nan 8.240 nan 0.000 0.678 600 P HA -0.095 nan 4.420 nan 0.000 0.217 600 P C 1.258 178.528 177.300 -0.050 0.000 1.148 600 P CA 1.070 64.116 63.100 -0.091 0.000 0.828 600 P CB -0.282 31.469 31.700 0.084 0.000 0.783 601 W N -0.503 120.806 121.300 0.017 0.000 2.387 601 W HA -0.048 4.612 4.660 -0.000 0.000 0.272 601 W C 1.291 177.817 176.519 0.011 0.000 1.224 601 W CA 0.433 57.780 57.345 0.004 0.000 1.210 601 W CB -1.838 27.613 29.460 -0.014 0.000 1.125 601 W HN -0.133 nan 8.180 nan 0.000 0.572 602 L N 0.910 121.917 121.223 -0.360 0.000 2.418 602 L HA 0.046 4.386 4.340 -0.000 0.000 0.218 602 L C 0.427 177.249 176.870 -0.080 0.000 1.125 602 L CA 0.153 54.837 54.840 -0.261 0.000 0.835 602 L CB -0.941 40.675 42.059 -0.738 0.000 0.953 602 L HN -0.215 nan 8.230 nan 0.000 0.454 603 D N 1.730 122.134 120.400 0.007 0.000 2.531 603 D HA -0.066 4.574 4.640 -0.000 0.000 0.239 603 D C 0.546 176.828 176.300 -0.030 0.000 1.144 603 D CA 0.730 54.814 54.000 0.140 0.000 0.869 603 D CB 0.281 41.139 40.800 0.097 0.000 1.160 603 D HN 0.137 nan 8.370 nan 0.000 0.484 604 N N 1.057 119.652 118.700 -0.175 0.000 2.828 604 N HA -0.236 4.503 4.740 -0.000 0.000 0.248 604 N C 0.653 175.659 175.510 -0.839 0.000 1.044 604 N CA 0.991 53.581 53.050 -0.765 0.000 0.851 604 N CB -0.299 37.876 38.487 -0.519 0.000 1.136 604 N HN 0.368 nan 8.380 nan 0.000 0.572 605 K N -0.970 119.290 120.400 -0.233 0.000 2.399 605 K HA 0.181 4.501 4.320 -0.000 0.000 0.196 605 K C -0.237 176.403 176.600 0.067 0.000 1.117 605 K CA 0.457 56.713 56.287 -0.052 0.000 0.965 605 K CB 0.500 33.027 32.500 0.045 0.000 0.983 605 K HN 0.303 nan 8.250 nan 0.000 0.531 606 H N -0.106 119.292 119.070 0.547 0.000 2.806 606 H HA 0.164 4.720 4.556 -0.000 0.000 0.367 606 H C -0.865 174.878 175.328 0.692 0.000 1.136 606 H CA -0.629 55.794 56.048 0.625 0.000 1.178 606 H CB 2.086 32.219 29.762 0.618 0.000 1.718 606 H HN -0.156 nan 8.280 nan 0.000 0.540 607 T N 2.978 117.843 114.554 0.520 0.000 2.769 607 T HA 0.087 4.437 4.350 -0.000 0.000 0.293 607 T C 0.737 175.646 174.700 0.348 0.000 0.931 607 T CA -0.379 61.925 62.100 0.339 0.000 1.139 607 T CB -0.045 68.886 68.868 0.104 0.000 0.881 607 T HN 0.186 nan 8.240 nan 0.000 0.532 608 V N 6.469 126.518 119.914 0.224 0.000 2.470 608 V HA 0.171 4.291 4.120 -0.000 0.000 0.276 608 V C 0.656 176.884 176.094 0.222 0.000 1.040 608 V CA 0.154 62.470 62.300 0.027 0.000 1.008 608 V CB -0.407 31.323 31.823 -0.156 0.000 0.990 608 V HN 0.973 nan 8.190 nan 0.000 0.477 609 F N 2.080 122.042 119.950 0.019 0.000 2.798 609 F HA 0.811 5.338 4.527 -0.000 0.000 0.328 609 F C 0.601 176.345 175.800 -0.093 0.000 1.098 609 F CA -0.020 58.016 58.000 0.059 0.000 1.172 609 F CB 0.405 39.380 39.000 -0.041 0.000 1.072 609 F HN 0.531 nan 8.300 nan 0.000 0.555 610 G N 0.569 109.074 108.800 -0.491 0.000 2.576 610 G HA2 0.657 4.617 3.960 -0.000 0.000 0.290 610 G HA3 0.657 4.617 3.960 -0.000 0.000 0.290 610 G C -2.053 172.567 174.900 -0.467 0.000 1.442 610 G CA -1.172 43.428 45.100 -0.832 0.000 0.792 610 G HN 0.179 nan 8.290 nan 0.000 0.491 611 R N -0.514 119.712 120.500 -0.458 0.000 2.626 611 R HA 0.511 4.851 4.340 -0.000 0.000 0.274 611 R C -0.856 175.348 176.300 -0.160 0.000 1.031 611 R CA -0.711 55.280 56.100 -0.181 0.000 0.898 611 R CB 2.657 32.970 30.300 0.021 0.000 1.222 611 R HN 0.440 nan 8.270 nan 0.000 0.455 612 V N 2.524 122.399 119.914 -0.067 0.000 2.572 612 V HA 0.035 4.155 4.120 -0.000 0.000 0.291 612 V C 1.436 177.503 176.094 -0.044 0.000 1.039 612 V CA 0.528 62.794 62.300 -0.055 0.000 1.055 612 V CB 1.203 33.001 31.823 -0.042 0.000 0.969 612 V HN 1.055 nan 8.190 nan 0.000 0.482 613 T N 0.857 115.381 114.554 -0.049 0.000 3.018 613 T HA 0.238 4.588 4.350 -0.000 0.000 0.246 613 T C 0.454 175.097 174.700 -0.095 0.000 1.026 613 T CA 0.019 62.087 62.100 -0.055 0.000 1.081 613 T CB 0.412 69.251 68.868 -0.048 0.000 0.970 613 T HN 0.501 nan 8.240 nan 0.000 0.475 614 K N -0.169 120.171 120.400 -0.100 0.000 2.527 614 K HA 0.492 4.812 4.320 -0.000 0.000 0.260 614 K C -0.173 176.395 176.600 -0.053 0.000 0.937 614 K CA -0.141 56.037 56.287 -0.182 0.000 0.826 614 K CB 1.559 33.753 32.500 -0.510 0.000 1.359 614 K HN 0.339 nan 8.250 nan 0.000 0.434 615 G N 2.664 111.410 108.800 -0.090 0.000 2.130 615 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 615 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 615 G C 0.413 175.194 174.900 -0.198 0.000 0.999 615 G CA 0.399 45.459 45.100 -0.065 0.000 0.686 615 G HN 0.559 nan 8.290 nan 0.000 0.515 616 M N 0.321 119.715 119.600 -0.342 0.000 2.108 616 M HA 0.027 4.507 4.480 -0.000 0.000 0.261 616 M C 2.212 178.187 176.300 -0.540 0.000 1.066 616 M CA 2.472 57.322 55.300 -0.750 0.000 1.107 616 M CB -0.404 31.644 32.600 -0.919 0.000 1.356 616 M HN 0.362 nan 8.290 nan 0.000 0.406 617 E N -0.440 119.596 120.200 -0.273 0.000 2.204 617 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 617 E C 2.058 178.594 176.600 -0.107 0.000 0.990 617 E CA 1.057 57.374 56.400 -0.137 0.000 0.821 617 E CB -0.869 28.782 29.700 -0.081 0.000 0.750 617 E HN 0.311 nan 8.360 nan 0.000 0.477 618 V N 0.429 120.269 119.914 -0.122 0.000 2.323 618 V HA -0.214 3.906 4.120 -0.000 0.000 0.244 618 V C 2.197 178.223 176.094 -0.112 0.000 1.041 618 V CA 1.280 63.527 62.300 -0.089 0.000 1.025 618 V CB -0.409 31.377 31.823 -0.061 0.000 0.656 618 V HN 0.158 nan 8.190 nan 0.000 0.451 619 V N -0.249 119.585 119.914 -0.133 0.000 2.233 619 V HA -0.353 3.766 4.120 -0.000 0.000 0.247 619 V C 2.481 178.567 176.094 -0.015 0.000 1.050 619 V CA 2.434 64.684 62.300 -0.084 0.000 1.010 619 V CB -0.808 31.029 31.823 0.023 0.000 0.637 619 V HN 0.552 nan 8.190 nan 0.000 0.444 620 Q N 0.294 120.129 119.800 0.058 0.000 2.096 620 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 620 Q C 2.315 178.330 176.000 0.024 0.000 0.993 620 Q CA 2.105 57.968 55.803 0.101 0.000 0.862 620 Q CB -0.347 28.460 28.738 0.115 0.000 0.915 620 Q HN 0.508 nan 8.270 nan 0.000 0.416 621 R N -0.567 119.924 120.500 -0.015 0.000 2.096 621 R HA -0.066 4.273 4.340 -0.000 0.000 0.235 621 R C 2.335 178.610 176.300 -0.042 0.000 1.127 621 R CA 1.508 57.595 56.100 -0.022 0.000 0.968 621 R CB -0.346 29.938 30.300 -0.027 0.000 0.861 621 R HN 0.399 nan 8.270 nan 0.000 0.440 622 I N 0.608 121.121 120.570 -0.094 0.000 2.394 622 I HA -0.225 3.944 4.170 -0.000 0.000 0.251 622 I C 2.355 178.404 176.117 -0.113 0.000 1.136 622 I CA 1.277 62.481 61.300 -0.159 0.000 1.425 622 I CB -0.291 37.484 38.000 -0.375 0.000 1.079 622 I HN 0.177 nan 8.210 nan 0.000 0.425 623 S N -0.015 115.645 115.700 -0.067 0.000 2.481 623 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 623 S C 1.383 175.989 174.600 0.010 0.000 0.996 623 S CA 0.970 59.157 58.200 -0.021 0.000 0.942 623 S CB -0.665 62.547 63.200 0.019 0.000 0.768 623 S HN 0.526 nan 8.310 nan 0.000 0.520 624 N N 1.181 119.887 118.700 0.010 0.000 2.299 624 N HA 0.179 4.919 4.740 -0.000 0.000 0.187 624 N C 0.253 175.781 175.510 0.030 0.000 1.099 624 N CA 0.187 53.252 53.050 0.025 0.000 0.867 624 N CB 0.755 39.257 38.487 0.025 0.000 0.974 624 N HN 0.465 nan 8.380 nan 0.000 0.477 625 V N 0.046 119.975 119.914 0.025 0.000 2.872 625 V HA 0.060 4.180 4.120 -0.000 0.000 0.307 625 V C 0.232 176.371 176.094 0.076 0.000 1.072 625 V CA -0.812 61.514 62.300 0.044 0.000 1.148 625 V CB 0.496 32.343 31.823 0.040 0.000 0.954 625 V HN 0.059 nan 8.190 nan 0.000 0.490 626 K N 3.553 124.016 120.400 0.104 0.000 2.419 626 K HA 0.370 4.690 4.320 -0.000 0.000 0.282 626 K C -0.124 176.640 176.600 0.275 0.000 1.056 626 K CA 0.078 56.468 56.287 0.171 0.000 1.035 626 K CB 0.577 33.159 32.500 0.136 0.000 0.921 626 K HN 0.890 nan 8.250 nan 0.000 0.472 627 V N 0.124 120.164 119.914 0.210 0.000 2.815 627 V HA 0.328 4.448 4.120 -0.000 0.000 0.314 627 V C -0.057 176.047 176.094 0.017 0.000 1.064 627 V CA -1.326 61.015 62.300 0.069 0.000 0.952 627 V CB 1.843 33.676 31.823 0.017 0.000 1.020 627 V HN 0.624 nan 8.190 nan 0.000 0.439 628 N N 3.739 122.188 118.700 -0.419 0.000 2.427 628 N HA 0.232 4.972 4.740 -0.000 0.000 0.269 628 N C -1.778 173.690 175.510 -0.070 0.000 1.235 628 N CA -1.560 51.284 53.050 -0.343 0.000 0.934 628 N CB 1.377 39.532 38.487 -0.552 0.000 1.121 628 N HN 0.504 nan 8.380 nan 0.000 0.480 629 P HA -0.084 nan 4.420 nan 0.000 0.225 629 P C 0.764 178.076 177.300 0.019 0.000 1.148 629 P CA 1.031 64.155 63.100 0.040 0.000 0.779 629 P CB 0.366 32.104 31.700 0.063 0.000 0.780 630 K N -1.022 119.384 120.400 0.010 0.000 2.366 630 K HA 0.048 4.368 4.320 -0.000 0.000 0.198 630 K C 1.529 178.126 176.600 -0.005 0.000 1.044 630 K CA 1.575 57.865 56.287 0.004 0.000 0.973 630 K CB -0.584 31.919 32.500 0.006 0.000 0.767 630 K HN 0.340 nan 8.250 nan 0.000 0.475 631 T N -3.743 110.798 114.554 -0.021 0.000 3.105 631 T HA 0.087 4.437 4.350 -0.000 0.000 0.257 631 T C 0.148 174.843 174.700 -0.009 0.000 0.949 631 T CA 0.006 62.094 62.100 -0.019 0.000 0.959 631 T CB 0.598 69.439 68.868 -0.046 0.000 1.205 631 T HN -0.050 nan 8.240 nan 0.000 0.496 632 D N 0.576 120.961 120.400 -0.024 0.000 3.044 632 D HA -0.109 4.531 4.640 -0.000 0.000 0.206 632 D C 0.001 176.287 176.300 -0.024 0.000 1.053 632 D CA 0.856 54.851 54.000 -0.008 0.000 0.990 632 D CB -1.148 39.662 40.800 0.018 0.000 1.078 632 D HN 0.593 nan 8.370 nan 0.000 0.433 633 K N 1.386 121.747 120.400 -0.065 0.000 2.211 633 K HA 0.432 4.752 4.320 -0.000 0.000 0.275 633 K C -2.747 173.771 176.600 -0.138 0.000 1.024 633 K CA -1.537 54.711 56.287 -0.066 0.000 0.887 633 K CB 1.496 33.962 32.500 -0.057 0.000 1.084 633 K HN -0.280 nan 8.250 nan 0.000 0.463 634 P HA -0.019 nan 4.420 nan 0.000 0.268 634 P C -0.424 176.859 177.300 -0.028 0.000 1.205 634 P CA 0.109 63.208 63.100 -0.003 0.000 0.771 634 P CB 0.272 32.011 31.700 0.066 0.000 0.858 635 Y N 0.303 120.624 120.300 0.034 0.000 2.242 635 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 635 Y C 0.916 176.834 175.900 0.030 0.000 1.137 635 Y CA 1.296 59.413 58.100 0.029 0.000 1.181 635 Y CB -0.084 38.390 38.460 0.023 0.000 0.989 635 Y HN 0.369 nan 8.280 nan 0.000 0.527 636 E N 0.619 120.936 120.200 0.196 0.000 2.145 636 E HA 0.155 4.505 4.350 -0.000 0.000 0.270 636 E C -1.243 175.417 176.600 0.100 0.000 0.906 636 E CA -0.704 55.769 56.400 0.122 0.000 0.761 636 E CB 1.082 30.843 29.700 0.102 0.000 1.116 636 E HN 0.020 nan 8.360 nan 0.000 0.408 637 D N 1.629 122.081 120.400 0.086 0.000 2.372 637 D HA 0.131 4.771 4.640 -0.000 0.000 0.243 637 D C -0.521 175.845 176.300 0.110 0.000 1.121 637 D CA -0.082 53.974 54.000 0.094 0.000 0.898 637 D CB 1.439 42.289 40.800 0.082 0.000 1.202 637 D HN 0.049 nan 8.370 nan 0.000 0.428 638 V N 1.822 121.826 119.914 0.150 0.000 2.384 638 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 638 V C 0.104 176.374 176.094 0.293 0.000 1.020 638 V CA -0.532 61.881 62.300 0.189 0.000 0.850 638 V CB 1.373 33.281 31.823 0.143 0.000 0.987 638 V HN 0.645 nan 8.190 nan 0.000 0.436 639 S N 5.224 121.063 115.700 0.232 0.000 2.513 639 S HA 0.705 5.175 4.470 -0.000 0.000 0.299 639 S C -0.665 174.051 174.600 0.193 0.000 1.087 639 S CA -0.778 57.533 58.200 0.184 0.000 1.012 639 S CB 1.542 64.815 63.200 0.121 0.000 1.044 639 S HN 0.475 nan 8.310 nan 0.000 0.485 640 I N 3.689 124.344 120.570 0.141 0.000 2.421 640 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 640 I C 1.037 177.222 176.117 0.114 0.000 1.089 640 I CA -0.334 61.047 61.300 0.134 0.000 1.354 640 I CB 0.149 38.194 38.000 0.076 0.000 1.413 640 I HN 0.718 nan 8.210 nan 0.000 0.513 641 I N 5.831 126.479 120.570 0.129 0.000 2.090 641 I HA -0.205 3.965 4.170 -0.000 0.000 0.236 641 I C 0.998 177.160 176.117 0.075 0.000 1.064 641 I CA 1.358 62.711 61.300 0.087 0.000 1.324 641 I CB -0.230 37.816 38.000 0.077 0.000 1.044 641 I HN 0.804 nan 8.210 nan 0.000 0.399 642 N N -0.352 118.426 118.700 0.129 0.000 3.116 642 N HA 0.357 5.097 4.740 -0.000 0.000 0.244 642 N C -1.384 174.264 175.510 0.229 0.000 1.485 642 N CA -0.670 52.458 53.050 0.129 0.000 0.884 642 N CB 1.431 39.958 38.487 0.066 0.000 1.415 642 N HN -0.005 nan 8.380 nan 0.000 0.524 643 I N 0.523 121.184 120.570 0.151 0.000 2.418 643 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 643 I C -0.352 175.811 176.117 0.076 0.000 1.008 643 I CA -0.573 60.782 61.300 0.091 0.000 1.104 643 I CB 1.980 39.977 38.000 -0.004 0.000 1.264 643 I HN 0.369 nan 8.210 nan 0.000 0.438 644 T N 5.792 120.393 114.554 0.080 0.000 2.799 644 T HA 0.418 4.768 4.350 -0.000 0.000 0.286 644 T C -0.059 174.648 174.700 0.012 0.000 0.973 644 T CA -0.353 61.790 62.100 0.072 0.000 1.035 644 T CB 1.441 70.404 68.868 0.158 0.000 0.932 644 T HN 0.216 nan 8.240 nan 0.000 0.469 645 V N 4.340 124.259 119.914 0.009 0.000 2.398 645 V HA 0.418 4.538 4.120 -0.000 0.000 0.286 645 V C 0.472 176.571 176.094 0.009 0.000 1.026 645 V CA -1.064 61.242 62.300 0.009 0.000 0.868 645 V CB 1.462 33.285 31.823 0.000 0.000 0.982 645 V HN 0.680 nan 8.190 nan 0.000 0.443 646 K N 0.000 120.405 120.400 0.009 0.000 2.780 646 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 646 K CA 0.000 56.292 56.287 0.008 0.000 0.838 646 K CB 0.000 32.504 32.500 0.007 0.000 1.064 646 K HN 0.000 nan 8.250 nan 0.000 0.543