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 3gql_1_C DATA FIRST_RESID 463 DATA SEQUENCE YELPEDPRWE LPRDRLVLGK PLGEGAFGQV VLAEAIGLDK DKPNRVTKVA DATA SEQUENCE VKMLKSDATE KDLSDLISEM EMMKMIGKHK NIINLLGACT QDGPLYVIVE DATA SEQUENCE YASKGNLREY LQARRPPXXX XXXXXXXXXX EQLSSKDLVS CAYQVARGME DATA SEQUENCE YLASKKCIHR DLAARNVLVT EDNVMKIADF GLARXXXXXX XXXXXXXXXX DATA SEQUENCE PVKWMAPEAL FDRIYTHQSD VWSFGVLLWE IFTLGGSPYP GVPVEELFKL DATA SEQUENCE LKEGHRMDKP SNCTNELYMM MRDCWHAVPS QRPTFKQLVE DLDRIVALTS DATA SEQUENCE NQEY 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 463 Y HA 0.000 nan 4.550 nan 0.000 0.201 463 Y C 0.000 175.892 175.900 -0.014 0.000 1.272 463 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 463 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 464 E N 0.131 120.323 120.200 -0.013 0.000 2.388 464 E HA 0.596 4.946 4.350 0.000 0.000 0.280 464 E C -1.600 174.992 176.600 -0.012 0.000 1.019 464 E CA -0.607 55.784 56.400 -0.016 0.000 0.806 464 E CB 1.814 31.505 29.700 -0.015 0.000 1.246 464 E HN 0.398 nan 8.360 nan 0.000 0.443 465 L N 2.704 123.918 121.223 -0.015 0.000 2.436 465 L HA 0.358 4.699 4.340 0.000 0.000 0.265 465 L C -2.060 174.810 176.870 -0.000 0.000 1.168 465 L CA -1.816 53.018 54.840 -0.010 0.000 0.815 465 L CB 0.354 42.404 42.059 -0.015 0.000 1.109 465 L HN 0.414 nan 8.230 nan 0.000 0.462 466 P HA 0.024 nan 4.420 nan 0.000 0.269 466 P C -0.696 176.621 177.300 0.029 0.000 1.263 466 P CA -0.035 63.075 63.100 0.017 0.000 0.813 466 P CB 0.288 32.000 31.700 0.020 0.000 0.868 467 E N 3.104 123.321 120.200 0.028 0.000 2.324 467 E HA 0.025 4.375 4.350 0.000 0.000 0.271 467 E C -0.503 176.133 176.600 0.060 0.000 1.028 467 E CA -0.236 56.188 56.400 0.041 0.000 0.890 467 E CB 0.388 30.105 29.700 0.029 0.000 1.004 467 E HN 0.259 nan 8.360 nan 0.000 0.431 468 D N 6.602 127.060 120.400 0.097 0.000 2.472 468 D HA 0.147 4.787 4.640 0.000 0.000 0.234 468 D C -1.706 174.659 176.300 0.109 0.000 1.088 468 D CA -2.284 51.795 54.000 0.130 0.000 0.882 468 D CB 1.428 42.379 40.800 0.251 0.000 1.037 468 D HN 0.322 nan 8.370 nan 0.000 0.520 469 P HA -0.145 nan 4.420 nan 0.000 0.224 469 P C 0.926 178.202 177.300 -0.039 0.000 1.142 469 P CA 0.602 63.709 63.100 0.011 0.000 0.778 469 P CB 0.445 32.142 31.700 -0.004 0.000 0.764 470 R N -1.650 118.797 120.500 -0.088 0.000 2.119 470 R HA -0.026 4.314 4.340 0.000 0.000 0.222 470 R C 1.731 177.758 176.300 -0.455 0.000 1.088 470 R CA 1.429 57.328 56.100 -0.334 0.000 0.984 470 R CB -0.385 29.628 30.300 -0.479 0.000 0.884 470 R HN 0.359 nan 8.270 nan 0.000 0.447 471 W N 0.249 121.560 121.300 0.018 0.000 2.873 471 W HA 0.202 4.862 4.660 -0.001 0.000 0.282 471 W C 0.286 176.818 176.519 0.022 0.000 1.118 471 W CA -0.801 56.557 57.345 0.022 0.000 1.480 471 W CB 0.203 29.678 29.460 0.025 0.000 0.954 471 W HN -0.158 nan 8.180 nan 0.000 0.591 472 E N 2.199 122.536 120.200 0.228 0.000 2.608 472 E HA 0.128 4.478 4.350 0.000 0.000 0.259 472 E C -0.910 175.754 176.600 0.107 0.000 0.951 472 E CA 0.416 56.899 56.400 0.138 0.000 0.945 472 E CB 0.318 30.071 29.700 0.088 0.000 0.916 472 E HN 0.028 nan 8.360 nan 0.000 0.477 473 L N 6.341 127.623 121.223 0.098 0.000 2.409 473 L HA 0.531 4.871 4.340 0.000 0.000 0.272 473 L C -2.566 174.342 176.870 0.065 0.000 0.980 473 L CA -2.181 52.708 54.840 0.081 0.000 0.826 473 L CB 1.967 44.085 42.059 0.098 0.000 1.268 473 L HN 0.459 nan 8.230 nan 0.000 0.407 474 P HA 0.075 nan 4.420 nan 0.000 0.256 474 P C 0.341 177.672 177.300 0.052 0.000 1.173 474 P CA 0.317 63.440 63.100 0.039 0.000 0.768 474 P CB 0.378 32.096 31.700 0.030 0.000 0.758 475 R N 3.660 124.189 120.500 0.048 0.000 2.133 475 R HA -0.249 4.092 4.340 0.000 0.000 0.247 475 R C 1.235 177.582 176.300 0.079 0.000 1.151 475 R CA 2.378 58.523 56.100 0.075 0.000 0.971 475 R CB -0.288 30.029 30.300 0.028 0.000 0.866 475 R HN 0.569 nan 8.270 nan 0.000 0.447 476 D N -1.073 119.357 120.400 0.049 0.000 2.269 476 D HA -0.138 4.502 4.640 0.000 0.000 0.208 476 D C 1.130 177.452 176.300 0.037 0.000 0.963 476 D CA 0.678 54.703 54.000 0.040 0.000 0.864 476 D CB -0.116 40.699 40.800 0.026 0.000 0.936 476 D HN -0.001 nan 8.370 nan 0.000 0.505 477 R N -0.630 119.894 120.500 0.040 0.000 2.547 477 R HA 0.393 4.733 4.340 0.000 0.000 0.258 477 R C -0.958 175.364 176.300 0.036 0.000 1.115 477 R CA -0.168 55.952 56.100 0.034 0.000 1.152 477 R CB -0.383 29.937 30.300 0.033 0.000 1.221 477 R HN 0.195 nan 8.270 nan 0.000 0.539 478 L N -0.486 120.762 121.223 0.041 0.000 2.439 478 L HA 0.430 4.770 4.340 0.000 0.000 0.270 478 L C -1.363 175.511 176.870 0.008 0.000 0.972 478 L CA -0.769 54.088 54.840 0.028 0.000 0.836 478 L CB 2.235 44.330 42.059 0.060 0.000 1.255 478 L HN -0.207 nan 8.230 nan 0.000 0.404 479 V N 6.200 126.102 119.914 -0.020 0.000 2.328 479 V HA 0.407 4.528 4.120 0.000 0.000 0.278 479 V C 0.197 176.252 176.094 -0.065 0.000 1.021 479 V CA -0.586 61.696 62.300 -0.031 0.000 0.838 479 V CB 1.155 32.961 31.823 -0.028 0.000 0.999 479 V HN 0.583 nan 8.190 nan 0.000 0.447 480 L N 4.564 125.742 121.223 -0.075 0.000 2.380 480 L HA 0.686 5.027 4.340 0.000 0.000 0.273 480 L C 1.063 177.880 176.870 -0.090 0.000 1.138 480 L CA 0.418 55.191 54.840 -0.113 0.000 0.832 480 L CB 0.707 42.685 42.059 -0.134 0.000 1.124 480 L HN 0.770 nan 8.230 nan 0.000 0.454 481 G N 0.759 109.496 108.800 -0.104 0.000 3.291 481 G HA2 0.541 4.501 3.960 0.000 0.000 0.173 481 G HA3 0.541 4.501 3.960 0.000 0.000 0.173 481 G C -0.587 174.266 174.900 -0.078 0.000 1.099 481 G CA -0.183 44.866 45.100 -0.085 0.000 0.794 481 G HN 0.544 nan 8.290 nan 0.000 0.651 482 K N 1.825 122.181 120.400 -0.072 0.000 2.401 482 K HA 0.524 4.845 4.320 0.000 0.000 0.278 482 K C -2.200 174.366 176.600 -0.057 0.000 1.018 482 K CA -1.147 55.108 56.287 -0.053 0.000 0.981 482 K CB -0.477 32.000 32.500 -0.039 0.000 0.933 482 K HN 0.476 nan 8.250 nan 0.000 0.477 483 P HA 0.179 nan 4.420 nan 0.000 0.271 483 P C -0.045 177.245 177.300 -0.016 0.000 1.216 483 P CA -0.198 62.880 63.100 -0.037 0.000 0.776 483 P CB 0.809 32.492 31.700 -0.029 0.000 0.881 484 L N 1.190 122.408 121.223 -0.009 0.000 2.463 484 L HA 0.360 4.700 4.340 0.000 0.000 0.219 484 L C 1.234 178.115 176.870 0.017 0.000 1.088 484 L CA 0.596 55.451 54.840 0.025 0.000 0.849 484 L CB -0.026 42.068 42.059 0.058 0.000 1.012 484 L HN 0.579 nan 8.230 nan 0.000 0.468 485 G N 0.140 108.941 108.800 0.001 0.000 2.658 485 G HA2 0.421 4.381 3.960 0.000 0.000 0.301 485 G HA3 0.421 4.381 3.960 0.000 0.000 0.301 485 G C -1.563 173.330 174.900 -0.012 0.000 1.481 485 G CA -0.543 44.555 45.100 -0.003 0.000 0.931 485 G HN -0.044 nan 8.290 nan 0.000 0.573 486 E N 0.522 120.716 120.200 -0.011 0.000 2.272 486 E HA 0.688 5.038 4.350 0.000 0.000 0.269 486 E C 0.217 176.810 176.600 -0.012 0.000 0.877 486 E CA -0.899 55.493 56.400 -0.013 0.000 0.755 486 E CB 2.743 32.437 29.700 -0.011 0.000 1.192 486 E HN 0.704 nan 8.360 nan 0.000 0.422 487 G N 0.540 109.332 108.800 -0.014 0.000 3.214 487 G HA2 0.556 4.516 3.960 0.000 0.000 0.188 487 G HA3 0.556 4.516 3.960 0.000 0.000 0.188 487 G C 0.015 174.907 174.900 -0.012 0.000 1.126 487 G CA 0.217 45.309 45.100 -0.013 0.000 0.796 487 G HN 0.464 nan 8.290 nan 0.000 0.631 488 A N -1.847 120.964 122.820 -0.014 0.000 1.999 488 A HA 0.534 4.855 4.320 0.000 0.000 0.200 488 A C 1.457 179.031 177.584 -0.016 0.000 1.363 488 A CA 1.305 53.335 52.037 -0.012 0.000 0.844 488 A CB -0.356 18.638 19.000 -0.011 0.000 0.954 488 A HN 1.559 nan 8.150 nan 0.000 0.481 489 F N 1.156 121.093 119.950 -0.021 0.000 2.759 489 F HA 0.528 5.056 4.527 0.000 0.000 0.322 489 F C 0.935 176.716 175.800 -0.030 0.000 1.199 489 F CA 0.166 58.150 58.000 -0.027 0.000 1.272 489 F CB -1.074 37.905 39.000 -0.034 0.000 1.467 489 F HN 1.075 nan 8.300 nan 0.000 0.561 490 G N -0.194 108.592 108.800 -0.023 0.000 2.354 490 G HA2 0.411 4.371 3.960 0.000 0.000 0.582 490 G HA3 0.411 4.371 3.960 0.000 0.000 0.582 490 G C -1.204 173.684 174.900 -0.020 0.000 1.316 490 G CA -0.299 44.788 45.100 -0.023 0.000 0.995 490 G HN 1.401 nan 8.290 nan 0.000 0.573 491 Q N -0.742 119.045 119.800 -0.022 0.000 2.364 491 Q HA 0.522 4.862 4.340 0.000 0.000 0.251 491 Q C -1.592 174.386 176.000 -0.037 0.000 0.927 491 Q CA -0.734 55.054 55.803 -0.025 0.000 0.924 491 Q CB 2.158 30.885 28.738 -0.018 0.000 1.419 491 Q HN 0.932 nan 8.270 nan 0.000 0.427 492 V N 3.691 123.582 119.914 -0.038 0.000 2.547 492 V HA 0.742 4.862 4.120 0.000 0.000 0.299 492 V C 0.071 176.134 176.094 -0.052 0.000 1.040 492 V CA -0.523 61.749 62.300 -0.047 0.000 0.913 492 V CB 1.476 33.280 31.823 -0.031 0.000 0.992 492 V HN 0.604 nan 8.190 nan 0.000 0.449 493 V N 2.816 122.682 119.914 -0.081 0.000 3.040 493 V HA 0.753 4.873 4.120 0.000 0.000 0.312 493 V C -0.967 175.056 176.094 -0.118 0.000 1.115 493 V CA -1.130 61.113 62.300 -0.093 0.000 0.998 493 V CB 2.031 33.783 31.823 -0.119 0.000 1.042 493 V HN 0.674 nan 8.190 nan 0.000 0.433 494 L N 3.180 124.318 121.223 -0.142 0.000 2.290 494 L HA 0.913 5.253 4.340 0.000 0.000 0.284 494 L C 0.202 176.940 176.870 -0.219 0.000 1.078 494 L CA 0.628 55.322 54.840 -0.244 0.000 0.815 494 L CB 0.329 42.202 42.059 -0.310 0.000 1.162 494 L HN 1.336 nan 8.230 nan 0.000 0.435 495 A N 4.406 127.091 122.820 -0.225 0.000 2.532 495 A HA 0.796 5.117 4.320 0.000 0.000 0.290 495 A C -1.214 176.282 177.584 -0.146 0.000 1.143 495 A CA -0.686 51.252 52.037 -0.165 0.000 0.728 495 A CB 1.217 20.128 19.000 -0.148 0.000 1.317 495 A HN 0.674 nan 8.150 nan 0.000 0.414 496 E N 0.378 120.521 120.200 -0.096 0.000 2.185 496 E HA 0.521 4.871 4.350 0.000 0.000 0.261 496 E C -0.728 175.854 176.600 -0.031 0.000 0.879 496 E CA -0.673 55.689 56.400 -0.063 0.000 0.756 496 E CB 2.007 31.675 29.700 -0.054 0.000 1.152 496 E HN 0.773 nan 8.360 nan 0.000 0.416 497 A N 4.845 127.657 122.820 -0.013 0.000 2.269 497 A HA 0.347 4.667 4.320 0.000 0.000 0.302 497 A C 0.112 177.703 177.584 0.012 0.000 1.266 497 A CA -0.501 51.541 52.037 0.008 0.000 0.894 497 A CB -0.044 18.970 19.000 0.024 0.000 1.147 497 A HN 0.667 nan 8.150 nan 0.000 0.537 498 I N 2.803 123.381 120.570 0.013 0.000 2.421 498 I HA 0.295 4.465 4.170 0.000 0.000 0.291 498 I C 1.219 177.346 176.117 0.017 0.000 1.089 498 I CA 0.661 61.968 61.300 0.013 0.000 1.354 498 I CB -0.015 37.991 38.000 0.011 0.000 1.413 498 I HN 0.977 nan 8.210 nan 0.000 0.513 499 G N 6.039 114.848 108.800 0.016 0.000 2.547 499 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 499 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 499 G C 0.167 175.080 174.900 0.022 0.000 0.871 499 G CA -0.469 44.641 45.100 0.017 0.000 1.142 499 G HN 0.695 nan 8.290 nan 0.000 0.362 500 L N 0.607 121.845 121.223 0.025 0.000 2.470 500 L HA 0.221 4.561 4.340 0.000 0.000 0.219 500 L C 0.628 177.511 176.870 0.022 0.000 1.071 500 L CA 0.088 54.948 54.840 0.033 0.000 0.850 500 L CB 0.212 42.298 42.059 0.045 0.000 1.040 500 L HN 0.389 nan 8.230 nan 0.000 0.475 501 D N 0.089 120.498 120.400 0.015 0.000 2.316 501 D HA 0.057 4.697 4.640 0.000 0.000 0.245 501 D C 0.655 176.955 176.300 -0.000 0.000 1.171 501 D CA -0.001 54.001 54.000 0.005 0.000 0.856 501 D CB 1.671 42.473 40.800 0.005 0.000 1.090 501 D HN -0.261 nan 8.370 nan 0.000 0.476 502 K N 1.396 121.791 120.400 -0.008 0.000 2.585 502 K HA -0.078 4.242 4.320 0.000 0.000 0.194 502 K C 0.072 176.667 176.600 -0.008 0.000 1.037 502 K CA 1.027 57.308 56.287 -0.010 0.000 0.964 502 K CB 0.185 32.673 32.500 -0.020 0.000 0.787 502 K HN 0.323 nan 8.250 nan 0.000 0.488 503 D N -0.552 119.844 120.400 -0.007 0.000 2.398 503 D HA 0.052 4.693 4.640 0.000 0.000 0.210 503 D C -0.297 176.002 176.300 -0.002 0.000 1.094 503 D CA 0.168 54.164 54.000 -0.006 0.000 0.839 503 D CB 0.568 41.363 40.800 -0.007 0.000 0.963 503 D HN 0.098 nan 8.370 nan 0.000 0.506 504 K N 1.555 121.956 120.400 0.001 0.000 3.098 504 K HA 0.171 4.492 4.320 0.000 0.000 0.170 504 K C -2.210 174.394 176.600 0.006 0.000 1.106 504 K CA -0.920 55.369 56.287 0.004 0.000 0.864 504 K CB 2.234 34.737 32.500 0.005 0.000 1.047 504 K HN -0.145 nan 8.250 nan 0.000 0.609 505 P HA -0.081 nan 4.420 nan 0.000 0.242 505 P C -0.244 177.060 177.300 0.007 0.000 1.197 505 P CA 0.693 63.797 63.100 0.006 0.000 0.765 505 P CB 0.311 32.014 31.700 0.005 0.000 0.936 506 N N -0.336 118.368 118.700 0.006 0.000 2.275 506 N HA 0.081 4.821 4.740 0.000 0.000 0.236 506 N C 0.688 176.203 175.510 0.007 0.000 1.154 506 N CA 0.104 53.158 53.050 0.006 0.000 0.866 506 N CB 0.403 38.893 38.487 0.005 0.000 1.093 506 N HN 0.187 nan 8.380 nan 0.000 0.515 507 R N 0.263 120.768 120.500 0.009 0.000 2.562 507 R HA 0.649 4.990 4.340 0.000 0.000 0.298 507 R C -0.535 175.772 176.300 0.011 0.000 0.961 507 R CA -0.560 55.546 56.100 0.010 0.000 0.881 507 R CB 0.630 30.937 30.300 0.012 0.000 1.159 507 R HN -0.017 nan 8.270 nan 0.000 0.450 508 V N 2.277 122.197 119.914 0.010 0.000 2.509 508 V HA 0.586 4.706 4.120 0.000 0.000 0.284 508 V C 0.229 176.331 176.094 0.012 0.000 1.047 508 V CA -0.360 61.945 62.300 0.007 0.000 0.952 508 V CB 1.782 33.606 31.823 0.001 0.000 0.988 508 V HN 0.971 nan 8.190 nan 0.000 0.469 509 T N 4.271 118.832 114.554 0.012 0.000 2.841 509 T HA 0.422 4.772 4.350 0.000 0.000 0.283 509 T C -0.374 174.331 174.700 0.008 0.000 1.000 509 T CA -0.758 61.355 62.100 0.022 0.000 0.977 509 T CB 1.605 70.493 68.868 0.034 0.000 0.979 509 T HN 0.477 nan 8.240 nan 0.000 0.446 510 K N 2.798 123.212 120.400 0.023 0.000 2.312 510 K HA 0.523 4.843 4.320 0.000 0.000 0.287 510 K C -0.352 176.254 176.600 0.010 0.000 1.062 510 K CA -0.354 55.915 56.287 -0.029 0.000 0.934 510 K CB 0.050 32.571 32.500 0.035 0.000 1.027 510 K HN 0.518 nan 8.250 nan 0.000 0.478 511 V N 0.005 119.873 119.914 -0.077 0.000 3.141 511 V HA 0.909 5.030 4.120 0.000 0.000 0.312 511 V C -0.844 175.212 176.094 -0.062 0.000 1.157 511 V CA -1.403 60.898 62.300 0.000 0.000 1.041 511 V CB 1.919 33.749 31.823 0.011 0.000 1.071 511 V HN 0.624 nan 8.190 nan 0.000 0.441 512 A N 1.535 124.375 122.820 0.033 0.000 2.271 512 A HA 0.822 5.142 4.320 0.000 0.000 0.317 512 A C -0.571 176.995 177.584 -0.030 0.000 1.245 512 A CA -0.605 51.439 52.037 0.012 0.000 0.857 512 A CB 1.022 20.085 19.000 0.105 0.000 1.175 512 A HN 1.305 nan 8.150 nan 0.000 0.512 513 V N 3.042 122.907 119.914 -0.081 0.000 2.398 513 V HA 0.386 4.506 4.120 0.000 0.000 0.286 513 V C 0.231 176.265 176.094 -0.101 0.000 1.026 513 V CA -0.649 61.586 62.300 -0.108 0.000 0.868 513 V CB 1.373 33.067 31.823 -0.215 0.000 0.982 513 V HN 0.904 nan 8.190 nan 0.000 0.443 514 K N 6.638 127.001 120.400 -0.061 0.000 2.213 514 K HA 0.798 5.118 4.320 0.000 0.000 0.270 514 K C -0.523 176.077 176.600 -0.000 0.000 1.002 514 K CA -0.518 55.743 56.287 -0.043 0.000 0.868 514 K CB 1.004 33.477 32.500 -0.045 0.000 1.093 514 K HN 0.860 nan 8.250 nan 0.000 0.454 515 M N 2.512 122.116 119.600 0.006 0.000 2.716 515 M HA 0.436 4.917 4.480 0.000 0.000 0.278 515 M C -1.305 175.023 176.300 0.047 0.000 1.281 515 M CA -1.202 54.148 55.300 0.083 0.000 0.814 515 M CB 1.191 33.870 32.600 0.131 0.000 1.719 515 M HN 0.318 nan 8.290 nan 0.000 0.457 516 L N 1.453 122.713 121.223 0.063 0.000 2.439 516 L HA 0.507 4.847 4.340 0.000 0.000 0.259 516 L C 0.378 177.266 176.870 0.030 0.000 1.129 516 L CA -1.013 53.845 54.840 0.030 0.000 0.803 516 L CB 0.716 42.788 42.059 0.020 0.000 1.161 516 L HN 0.597 nan 8.230 nan 0.000 0.462 517 K N 0.229 120.638 120.400 0.014 0.000 2.154 517 K HA 0.112 4.433 4.320 0.000 0.000 0.264 517 K C 1.132 177.740 176.600 0.014 0.000 1.008 517 K CA 0.028 56.322 56.287 0.012 0.000 0.937 517 K CB 1.341 33.843 32.500 0.003 0.000 1.002 517 K HN 0.718 nan 8.250 nan 0.000 0.469 518 S N 0.090 115.799 115.700 0.015 0.000 2.440 518 S HA -0.180 4.290 4.470 0.000 0.000 0.238 518 S C 0.739 175.343 174.600 0.006 0.000 1.010 518 S CA 1.448 59.656 58.200 0.013 0.000 0.972 518 S CB -0.312 62.895 63.200 0.012 0.000 0.774 518 S HN 0.665 nan 8.310 nan 0.000 0.501 519 D N 1.451 121.854 120.400 0.004 0.000 2.491 519 D HA 0.492 5.132 4.640 0.000 0.000 0.228 519 D C 0.192 176.492 176.300 -0.001 0.000 1.183 519 D CA -0.277 53.723 54.000 0.001 0.000 0.827 519 D CB -0.207 40.593 40.800 0.000 0.000 0.989 519 D HN 0.462 nan 8.370 nan 0.000 0.494 520 A N 0.059 122.879 122.820 0.000 0.000 2.450 520 A HA 0.436 4.757 4.320 0.000 0.000 0.255 520 A C 0.750 178.331 177.584 -0.005 0.000 1.096 520 A CA -0.339 51.697 52.037 -0.002 0.000 0.778 520 A CB 0.338 19.338 19.000 -0.000 0.000 1.031 520 A HN 0.237 nan 8.150 nan 0.000 0.494 521 T N 0.558 115.108 114.554 -0.007 0.000 2.732 521 T HA 0.157 4.507 4.350 0.000 0.000 0.287 521 T C 1.166 175.860 174.700 -0.010 0.000 0.993 521 T CA 0.203 62.298 62.100 -0.008 0.000 0.966 521 T CB 0.247 69.109 68.868 -0.009 0.000 1.047 521 T HN 0.702 nan 8.240 nan 0.000 0.527 522 E N 0.064 120.258 120.200 -0.011 0.000 2.347 522 E HA -0.046 4.304 4.350 0.000 0.000 0.196 522 E C 2.178 178.769 176.600 -0.014 0.000 1.008 522 E CA 0.309 56.702 56.400 -0.012 0.000 0.852 522 E CB 0.071 29.765 29.700 -0.011 0.000 0.783 522 E HN 0.366 nan 8.360 nan 0.000 0.505 523 K N 1.117 121.509 120.400 -0.014 0.000 2.044 523 K HA -0.117 4.203 4.320 0.000 0.000 0.204 523 K C 1.511 178.099 176.600 -0.020 0.000 1.049 523 K CA 1.342 57.619 56.287 -0.017 0.000 0.945 523 K CB -0.476 32.014 32.500 -0.016 0.000 0.724 523 K HN 0.152 nan 8.250 nan 0.000 0.440 524 D N 0.666 121.055 120.400 -0.018 0.000 2.149 524 D HA -0.170 4.470 4.640 0.000 0.000 0.194 524 D C 1.929 178.216 176.300 -0.022 0.000 1.001 524 D CA 1.732 55.719 54.000 -0.021 0.000 0.849 524 D CB -0.294 40.496 40.800 -0.016 0.000 0.939 524 D HN 0.267 nan 8.370 nan 0.000 0.449 525 L N 0.718 121.930 121.223 -0.019 0.000 2.046 525 L HA -0.134 4.206 4.340 0.000 0.000 0.208 525 L C 2.360 179.215 176.870 -0.024 0.000 1.077 525 L CA 1.636 56.465 54.840 -0.020 0.000 0.747 525 L CB -0.840 41.208 42.059 -0.018 0.000 0.896 525 L HN -0.131 nan 8.230 nan 0.000 0.432 526 S N -0.898 114.788 115.700 -0.023 0.000 2.382 526 S HA -0.193 4.277 4.470 0.000 0.000 0.228 526 S C 1.668 176.249 174.600 -0.031 0.000 1.027 526 S CA 1.566 59.751 58.200 -0.025 0.000 0.991 526 S CB -0.406 62.781 63.200 -0.022 0.000 0.823 526 S HN 0.603 nan 8.310 nan 0.000 0.469 527 D N 0.893 121.274 120.400 -0.033 0.000 2.123 527 D HA -0.037 4.604 4.640 0.000 0.000 0.200 527 D C 1.884 178.155 176.300 -0.049 0.000 0.976 527 D CA 0.667 54.642 54.000 -0.042 0.000 0.831 527 D CB -0.571 40.204 40.800 -0.043 0.000 0.974 527 D HN 0.332 nan 8.370 nan 0.000 0.469 528 L N 0.983 122.180 121.223 -0.043 0.000 2.046 528 L HA -0.088 4.252 4.340 0.000 0.000 0.208 528 L C 2.099 178.938 176.870 -0.052 0.000 1.077 528 L CA 1.317 56.128 54.840 -0.047 0.000 0.747 528 L CB -0.449 41.591 42.059 -0.031 0.000 0.896 528 L HN -0.006 nan 8.230 nan 0.000 0.432 529 I N -1.650 118.894 120.570 -0.044 0.000 2.252 529 I HA -0.278 3.893 4.170 0.000 0.000 0.245 529 I C 2.627 178.712 176.117 -0.054 0.000 1.102 529 I CA 1.360 62.632 61.300 -0.046 0.000 1.385 529 I CB -0.562 37.418 38.000 -0.034 0.000 1.064 529 I HN 0.278 nan 8.210 nan 0.000 0.414 530 S N 0.379 116.050 115.700 -0.049 0.000 2.359 530 S HA -0.273 4.197 4.470 0.000 0.000 0.224 530 S C 2.042 176.605 174.600 -0.062 0.000 1.035 530 S CA 1.876 60.047 58.200 -0.049 0.000 1.018 530 S CB -0.240 62.934 63.200 -0.044 0.000 0.876 530 S HN 0.448 nan 8.310 nan 0.000 0.448 531 E N 0.200 120.354 120.200 -0.076 0.000 2.058 531 E HA -0.220 4.131 4.350 0.000 0.000 0.194 531 E C 2.157 178.692 176.600 -0.109 0.000 0.997 531 E CA 1.454 57.796 56.400 -0.097 0.000 0.801 531 E CB -0.286 29.345 29.700 -0.114 0.000 0.746 531 E HN 0.637 nan 8.360 nan 0.000 0.450 532 M N 0.547 120.077 119.600 -0.116 0.000 2.108 532 M HA -0.204 4.276 4.480 0.000 0.000 0.261 532 M C 1.747 177.940 176.300 -0.179 0.000 1.066 532 M CA 1.620 56.823 55.300 -0.161 0.000 1.107 532 M CB 0.053 32.564 32.600 -0.148 0.000 1.356 532 M HN 0.009 nan 8.290 nan 0.000 0.406 533 E N 0.167 120.297 120.200 -0.116 0.000 2.072 533 E HA -0.175 4.175 4.350 0.000 0.000 0.191 533 E C 2.067 178.631 176.600 -0.061 0.000 0.985 533 E CA 1.233 57.582 56.400 -0.085 0.000 0.801 533 E CB -0.432 29.241 29.700 -0.046 0.000 0.750 533 E HN 0.557 nan 8.360 nan 0.000 0.452 534 M N 0.111 119.683 119.600 -0.047 0.000 2.082 534 M HA -0.142 4.338 4.480 0.000 0.000 0.258 534 M C 2.352 178.663 176.300 0.018 0.000 1.069 534 M CA 1.449 56.743 55.300 -0.011 0.000 1.102 534 M CB -0.768 31.828 32.600 -0.006 0.000 1.336 534 M HN 0.147 nan 8.290 nan 0.000 0.404 535 M N -0.887 118.713 119.600 0.000 0.000 2.296 535 M HA -0.213 4.268 4.480 0.000 0.000 0.265 535 M C 1.981 178.271 176.300 -0.017 0.000 1.064 535 M CA 1.375 56.704 55.300 0.048 0.000 1.109 535 M CB -0.478 32.115 32.600 -0.012 0.000 1.396 535 M HN 0.219 nan 8.290 nan 0.000 0.430 536 K N 0.369 120.703 120.400 -0.109 0.000 2.025 536 K HA -0.104 4.216 4.320 0.000 0.000 0.207 536 K C 2.479 179.138 176.600 0.098 0.000 1.049 536 K CA 1.886 58.149 56.287 -0.040 0.000 0.933 536 K CB -0.421 32.037 32.500 -0.070 0.000 0.714 536 K HN 0.380 nan 8.250 nan 0.000 0.438 537 M N 1.224 120.856 119.600 0.053 0.000 2.065 537 M HA -0.106 4.374 4.480 0.000 0.000 0.259 537 M C 2.351 178.679 176.300 0.047 0.000 1.071 537 M CA 1.812 57.143 55.300 0.052 0.000 1.109 537 M CB -1.594 31.019 32.600 0.022 0.000 1.313 537 M HN 0.172 nan 8.290 nan 0.000 0.408 538 I N 0.197 120.785 120.570 0.031 0.000 2.315 538 I HA 0.116 4.286 4.170 0.000 0.000 0.251 538 I C 1.491 177.658 176.117 0.083 0.000 1.125 538 I CA 0.984 62.275 61.300 -0.015 0.000 1.392 538 I CB -1.256 36.733 38.000 -0.018 0.000 1.065 538 I HN 0.817 nan 8.210 nan 0.000 0.424 539 G N 1.088 109.994 108.800 0.177 0.000 2.781 539 G HA2 -0.211 3.750 3.960 0.000 0.000 0.683 539 G HA3 -0.211 3.750 3.960 0.000 0.000 0.683 539 G C -0.435 174.648 174.900 0.305 0.000 1.390 539 G CA -0.757 44.505 45.100 0.270 0.000 0.850 539 G HN 0.204 nan 8.290 nan 0.000 0.557 540 K N 0.539 121.070 120.400 0.219 0.000 2.218 540 K HA 0.490 4.811 4.320 0.000 0.000 0.276 540 K C -0.174 176.373 176.600 -0.088 0.000 1.022 540 K CA -0.501 55.850 56.287 0.108 0.000 0.946 540 K CB 1.017 33.571 32.500 0.089 0.000 1.000 540 K HN 0.690 nan 8.250 nan 0.000 0.468 541 H N 2.073 121.006 119.070 -0.228 0.000 3.087 541 H HA 0.046 4.602 4.556 0.000 0.000 0.348 541 H C -0.045 175.159 175.328 -0.207 0.000 1.092 541 H CA -0.409 55.398 56.048 -0.402 0.000 1.285 541 H CB 1.546 30.875 29.762 -0.722 0.000 1.875 541 H HN 0.617 nan 8.280 nan 0.000 0.512 542 K N 2.965 123.234 120.400 -0.217 0.000 2.218 542 K HA -0.085 4.235 4.320 0.000 0.000 0.205 542 K C 0.233 176.894 176.600 0.101 0.000 1.046 542 K CA 1.528 57.782 56.287 -0.056 0.000 0.933 542 K CB 0.128 32.536 32.500 -0.152 0.000 0.728 542 K HN 0.533 nan 8.250 nan 0.000 0.454 543 N N 0.617 119.538 118.700 0.368 0.000 2.295 543 N HA 0.157 4.897 4.740 0.000 0.000 0.221 543 N C -0.578 174.931 175.510 -0.001 0.000 1.129 543 N CA -0.187 52.931 53.050 0.113 0.000 0.836 543 N CB 0.255 38.760 38.487 0.030 0.000 1.040 543 N HN 0.240 nan 8.380 nan 0.000 0.494 544 I N -3.893 116.710 120.570 0.055 0.000 3.006 544 I HA 0.456 4.626 4.170 0.000 0.000 0.306 544 I C -0.968 175.275 176.117 0.209 0.000 1.250 544 I CA -1.179 60.177 61.300 0.093 0.000 0.996 544 I CB 1.532 39.447 38.000 -0.141 0.000 1.261 544 I HN -0.282 nan 8.210 nan 0.000 0.442 545 I N 4.002 124.792 120.570 0.367 0.000 2.505 545 I HA 0.179 4.350 4.170 0.000 0.000 0.287 545 I C -0.070 176.222 176.117 0.292 0.000 1.104 545 I CA 0.333 61.776 61.300 0.239 0.000 1.387 545 I CB -0.621 37.453 38.000 0.123 0.000 1.404 545 I HN 0.603 nan 8.210 nan 0.000 0.528 546 N N 5.583 124.396 118.700 0.188 0.000 2.492 546 N HA 0.271 5.011 4.740 0.000 0.000 0.289 546 N C -0.446 175.134 175.510 0.117 0.000 1.133 546 N CA -0.764 52.394 53.050 0.180 0.000 0.961 546 N CB 2.300 40.880 38.487 0.154 0.000 1.186 546 N HN 0.331 nan 8.380 nan 0.000 0.493 547 L N 2.051 123.317 121.223 0.073 0.000 2.361 547 L HA 0.167 4.507 4.340 0.000 0.000 0.278 547 L C 0.609 177.551 176.870 0.119 0.000 1.113 547 L CA 0.451 55.267 54.840 -0.039 0.000 0.849 547 L CB -0.007 41.853 42.059 -0.332 0.000 1.155 547 L HN 0.560 nan 8.230 nan 0.000 0.452 548 L N 4.712 126.022 121.223 0.145 0.000 2.470 548 L HA 0.508 4.849 4.340 0.000 0.000 0.219 548 L C 1.039 178.102 176.870 0.321 0.000 1.071 548 L CA 0.423 55.408 54.840 0.241 0.000 0.850 548 L CB -0.140 42.008 42.059 0.148 0.000 1.040 548 L HN 0.832 nan 8.230 nan 0.000 0.475 549 G N -0.681 108.264 108.800 0.242 0.000 2.427 549 G HA2 0.672 4.633 3.960 0.000 0.000 0.306 549 G HA3 0.672 4.633 3.960 0.000 0.000 0.306 549 G C -2.167 172.824 174.900 0.151 0.000 1.280 549 G CA 0.124 45.391 45.100 0.277 0.000 0.837 549 G HN 0.118 nan 8.290 nan 0.000 0.482 550 A N -1.958 120.957 122.820 0.159 0.000 2.583 550 A HA 0.600 4.921 4.320 0.000 0.000 0.292 550 A C -1.344 176.307 177.584 0.113 0.000 1.045 550 A CA -0.131 51.972 52.037 0.110 0.000 0.672 550 A CB 0.899 19.930 19.000 0.051 0.000 1.283 550 A HN 1.734 nan 8.150 nan 0.000 0.419 551 C N 2.108 121.466 119.300 0.096 0.000 2.362 551 C HA 0.593 5.053 4.460 0.000 0.000 0.309 551 C C 1.423 176.385 174.990 -0.048 0.000 1.110 551 C CA 0.289 59.324 59.018 0.028 0.000 1.485 551 C CB -0.375 27.377 27.740 0.021 0.000 1.949 551 C HN 0.986 nan 8.230 nan 0.000 0.419 552 T N -1.614 112.926 114.554 -0.022 0.000 3.044 552 T HA 0.167 4.517 4.350 0.000 0.000 0.260 552 T C 0.232 174.906 174.700 -0.044 0.000 1.019 552 T CA 0.156 62.234 62.100 -0.037 0.000 0.921 552 T CB 0.185 69.050 68.868 -0.005 0.000 1.053 552 T HN 0.562 nan 8.240 nan 0.000 0.533 553 Q N 1.693 121.466 119.800 -0.045 0.000 2.342 553 Q HA 0.339 4.680 4.340 0.000 0.000 0.267 553 Q C -0.718 175.246 176.000 -0.059 0.000 1.038 553 Q CA -0.364 55.415 55.803 -0.039 0.000 0.832 553 Q CB 1.441 30.169 28.738 -0.016 0.000 1.323 553 Q HN 0.343 nan 8.270 nan 0.000 0.448 554 D N 1.231 121.600 120.400 -0.053 0.000 2.812 554 D HA -0.144 4.496 4.640 0.000 0.000 0.237 554 D C 0.358 176.607 176.300 -0.084 0.000 1.162 554 D CA 1.670 55.637 54.000 -0.055 0.000 0.740 554 D CB -1.033 39.745 40.800 -0.038 0.000 1.000 554 D HN 0.900 nan 8.370 nan 0.000 0.416 555 G N -0.294 108.442 108.800 -0.107 0.000 2.357 555 G HA2 0.241 4.201 3.960 0.000 0.000 0.289 555 G HA3 0.241 4.201 3.960 0.000 0.000 0.289 555 G C -2.847 171.928 174.900 -0.208 0.000 1.302 555 G CA -0.622 44.388 45.100 -0.150 0.000 0.936 555 G HN 0.130 nan 8.290 nan 0.000 0.513 556 P HA 0.406 nan 4.420 nan 0.000 0.270 556 P C -0.327 176.720 177.300 -0.422 0.000 1.223 556 P CA -0.343 62.596 63.100 -0.270 0.000 0.785 556 P CB 0.959 32.550 31.700 -0.183 0.000 0.923 557 L N 2.870 123.977 121.223 -0.194 0.000 2.360 557 L HA 0.218 4.559 4.340 0.000 0.000 0.276 557 L C -0.965 175.958 176.870 0.089 0.000 1.121 557 L CA -0.035 54.741 54.840 -0.106 0.000 0.845 557 L CB -0.701 41.341 42.059 -0.029 0.000 1.143 557 L HN 0.160 nan 8.230 nan 0.000 0.452 558 Y N 5.023 125.313 120.300 -0.017 0.000 2.376 558 Y HA 0.407 4.958 4.550 0.001 0.000 0.326 558 Y C -0.288 175.597 175.900 -0.024 0.000 0.970 558 Y CA -1.310 56.779 58.100 -0.018 0.000 1.248 558 Y CB 1.515 39.969 38.460 -0.009 0.000 1.117 558 Y HN 0.236 nan 8.280 nan 0.000 0.476 559 V N 6.138 126.121 119.914 0.114 0.000 2.334 559 V HA 0.303 4.423 4.120 0.000 0.000 0.267 559 V C 0.305 176.404 176.094 0.008 0.000 1.040 559 V CA -0.572 61.742 62.300 0.022 0.000 0.866 559 V CB 0.248 32.053 31.823 -0.031 0.000 1.019 559 V HN 0.508 nan 8.190 nan 0.000 0.468 560 I N 6.530 127.114 120.570 0.023 0.000 2.342 560 I HA 0.508 4.678 4.170 0.000 0.000 0.291 560 I C 0.115 176.243 176.117 0.020 0.000 1.010 560 I CA -0.312 61.001 61.300 0.023 0.000 1.308 560 I CB 1.269 39.302 38.000 0.055 0.000 1.400 560 I HN 0.518 nan 8.210 nan 0.000 0.488 561 V N 1.658 121.583 119.914 0.019 0.000 3.141 561 V HA 0.523 4.643 4.120 0.000 0.000 0.312 561 V C -0.222 175.914 176.094 0.071 0.000 1.157 561 V CA -1.124 61.197 62.300 0.034 0.000 1.041 561 V CB 1.622 33.445 31.823 0.000 0.000 1.071 561 V HN 0.681 nan 8.190 nan 0.000 0.441 562 E N 0.914 121.166 120.200 0.086 0.000 2.452 562 E HA 0.107 4.458 4.350 0.000 0.000 0.261 562 E C -1.408 175.274 176.600 0.137 0.000 0.987 562 E CA 0.227 56.690 56.400 0.105 0.000 0.926 562 E CB 0.473 30.224 29.700 0.085 0.000 0.934 562 E HN 0.692 nan 8.360 nan 0.000 0.452 563 Y N 1.640 121.946 120.300 0.010 0.000 2.320 563 Y HA 0.409 4.959 4.550 0.000 0.000 0.334 563 Y C -0.677 175.225 175.900 0.004 0.000 1.055 563 Y CA -1.267 56.834 58.100 0.002 0.000 1.143 563 Y CB 0.988 39.447 38.460 -0.001 0.000 1.193 563 Y HN 0.453 nan 8.280 nan 0.000 0.477 564 A N 4.621 127.113 122.820 -0.546 0.000 2.412 564 A HA 0.379 4.700 4.320 0.000 0.000 0.334 564 A C 0.931 178.012 177.584 -0.839 0.000 1.419 564 A CA 0.024 51.738 52.037 -0.538 0.000 0.930 564 A CB -0.431 18.423 19.000 -0.243 0.000 1.149 564 A HN 0.983 nan 8.150 nan 0.000 0.515 565 S N 2.189 117.340 115.700 -0.915 0.000 2.419 565 S HA -0.126 4.344 4.470 0.000 0.000 0.233 565 S C 0.881 175.369 174.600 -0.186 0.000 1.016 565 S CA 1.265 59.135 58.200 -0.550 0.000 0.974 565 S CB -0.289 62.788 63.200 -0.205 0.000 0.786 565 S HN 0.633 nan 8.310 nan 0.000 0.492 566 K N 2.247 122.561 120.400 -0.142 0.000 3.101 566 K HA 0.425 4.746 4.320 0.000 0.000 0.229 566 K C 1.084 177.691 176.600 0.011 0.000 1.232 566 K CA 0.094 56.375 56.287 -0.011 0.000 1.210 566 K CB -0.042 32.499 32.500 0.070 0.000 1.284 566 K HN 0.466 nan 8.250 nan 0.000 0.448 567 G N 2.345 111.130 108.800 -0.024 0.000 2.622 567 G HA2 -0.383 3.577 3.960 0.000 0.000 0.272 567 G HA3 -0.383 3.577 3.960 0.000 0.000 0.272 567 G C -0.160 174.734 174.900 -0.011 0.000 1.308 567 G CA 0.140 45.240 45.100 0.000 0.000 0.919 567 G HN 0.648 nan 8.290 nan 0.000 0.565 568 N N -1.456 117.251 118.700 0.012 0.000 2.448 568 N HA 0.536 5.276 4.740 0.000 0.000 0.274 568 N C 1.321 176.851 175.510 0.034 0.000 1.239 568 N CA -0.063 52.988 53.050 0.001 0.000 0.982 568 N CB 0.643 39.130 38.487 -0.001 0.000 1.199 568 N HN 0.804 nan 8.380 nan 0.000 0.576 569 L N 0.018 121.250 121.223 0.015 0.000 2.012 569 L HA -0.047 4.293 4.340 0.000 0.000 0.210 569 L C 2.577 179.517 176.870 0.117 0.000 1.073 569 L CA 1.802 56.673 54.840 0.052 0.000 0.748 569 L CB -0.948 41.120 42.059 0.016 0.000 0.891 569 L HN 0.822 nan 8.230 nan 0.000 0.431 570 R N -0.367 120.184 120.500 0.084 0.000 2.094 570 R HA -0.213 4.127 4.340 0.000 0.000 0.239 570 R C 2.096 178.449 176.300 0.088 0.000 1.137 570 R CA 2.171 58.325 56.100 0.090 0.000 0.943 570 R CB -0.404 29.950 30.300 0.089 0.000 0.850 570 R HN 0.550 nan 8.270 nan 0.000 0.433 571 E N -0.628 119.623 120.200 0.085 0.000 2.077 571 E HA -0.255 4.095 4.350 0.000 0.000 0.193 571 E C 1.883 178.539 176.600 0.093 0.000 0.989 571 E CA 1.466 57.910 56.400 0.074 0.000 0.800 571 E CB -0.378 29.361 29.700 0.065 0.000 0.746 571 E HN 0.436 nan 8.360 nan 0.000 0.452 572 Y N 1.780 122.076 120.300 -0.006 0.000 2.128 572 Y HA -0.246 4.305 4.550 0.001 0.000 0.284 572 Y C 2.013 177.908 175.900 -0.009 0.000 1.154 572 Y CA 1.557 59.651 58.100 -0.010 0.000 1.149 572 Y CB -0.224 38.227 38.460 -0.014 0.000 0.976 572 Y HN -0.059 nan 8.280 nan 0.000 0.505 573 L N -0.204 121.077 121.223 0.095 0.000 2.093 573 L HA -0.238 4.102 4.340 0.000 0.000 0.208 573 L C 2.533 179.363 176.870 -0.068 0.000 1.085 573 L CA 1.478 56.308 54.840 -0.017 0.000 0.755 573 L CB -0.669 41.419 42.059 0.049 0.000 0.904 573 L HN 0.347 nan 8.230 nan 0.000 0.435 574 Q N 0.059 119.842 119.800 -0.027 0.000 1.993 574 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 574 Q C 2.378 178.343 176.000 -0.059 0.000 0.984 574 Q CA 1.659 57.445 55.803 -0.029 0.000 0.837 574 Q CB -0.353 28.386 28.738 0.001 0.000 0.902 574 Q HN 0.532 nan 8.270 nan 0.000 0.423 575 A N 1.106 123.883 122.820 -0.072 0.000 2.194 575 A HA -0.165 4.155 4.320 0.000 0.000 0.220 575 A C 1.295 178.802 177.584 -0.128 0.000 1.162 575 A CA 1.060 53.046 52.037 -0.086 0.000 0.674 575 A CB -0.246 18.706 19.000 -0.081 0.000 0.789 575 A HN 0.180 nan 8.150 nan 0.000 0.470 576 R N -0.298 120.096 120.500 -0.176 0.000 2.935 576 R HA 0.223 4.564 4.340 0.000 0.000 0.354 576 R C -0.588 175.644 176.300 -0.113 0.000 1.206 576 R CA -0.189 55.801 56.100 -0.183 0.000 1.082 576 R CB 0.369 30.479 30.300 -0.317 0.000 1.431 576 R HN 0.305 nan 8.270 nan 0.000 0.582 577 R N 1.813 122.265 120.500 -0.079 0.000 2.346 577 R HA 0.292 4.632 4.340 0.000 0.000 0.311 577 R C -1.865 174.409 176.300 -0.044 0.000 0.983 577 R CA -1.640 54.428 56.100 -0.055 0.000 0.880 577 R CB 0.976 31.250 30.300 -0.044 0.000 1.100 577 R HN 0.088 nan 8.270 nan 0.000 0.453 578 P HA 0.124 nan 4.420 nan 0.000 0.272 578 P C -2.115 175.169 177.300 -0.026 0.000 1.254 578 P CA -0.788 62.294 63.100 -0.030 0.000 0.795 578 P CB -0.384 31.300 31.700 -0.026 0.000 1.022 594 Q N 0.432 120.200 119.800 -0.053 0.000 2.377 594 Q HA 0.775 5.116 4.340 0.000 0.000 0.279 594 Q C -1.414 174.568 176.000 -0.030 0.000 1.049 594 Q CA -0.600 55.179 55.803 -0.040 0.000 0.825 594 Q CB 1.782 30.508 28.738 -0.020 0.000 1.401 594 Q HN 0.223 nan 8.270 nan 0.000 0.404 595 L N 2.648 123.859 121.223 -0.020 0.000 2.442 595 L HA 0.497 4.837 4.340 0.000 0.000 0.261 595 L C 0.598 177.484 176.870 0.027 0.000 1.000 595 L CA -0.982 53.864 54.840 0.010 0.000 0.882 595 L CB 1.878 43.940 42.059 0.005 0.000 1.207 595 L HN 0.908 nan 8.230 nan 0.000 0.443 596 S N 0.293 116.013 115.700 0.033 0.000 2.572 596 S HA -0.021 4.449 4.470 0.000 0.000 0.267 596 S C 1.337 175.968 174.600 0.053 0.000 1.361 596 S CA 0.130 58.349 58.200 0.033 0.000 1.009 596 S CB 1.450 64.668 63.200 0.029 0.000 0.888 596 S HN 0.568 nan 8.310 nan 0.000 0.553 597 S N 0.283 116.009 115.700 0.043 0.000 2.469 597 S HA -0.107 4.363 4.470 0.000 0.000 0.238 597 S C 1.932 176.581 174.600 0.082 0.000 0.998 597 S CA 1.291 59.526 58.200 0.059 0.000 0.957 597 S CB -0.511 62.697 63.200 0.013 0.000 0.764 597 S HN 0.721 nan 8.310 nan 0.000 0.514 598 K N 1.124 121.561 120.400 0.062 0.000 2.044 598 K HA -0.028 4.293 4.320 0.000 0.000 0.204 598 K C 1.580 178.236 176.600 0.093 0.000 1.049 598 K CA 1.575 57.900 56.287 0.064 0.000 0.945 598 K CB -1.043 31.480 32.500 0.038 0.000 0.724 598 K HN 0.601 nan 8.250 nan 0.000 0.440 599 D N 0.941 121.396 120.400 0.092 0.000 2.116 599 D HA -0.155 4.486 4.640 0.000 0.000 0.193 599 D C 2.063 178.443 176.300 0.134 0.000 0.998 599 D CA 1.802 55.867 54.000 0.108 0.000 0.836 599 D CB -0.269 40.593 40.800 0.103 0.000 0.951 599 D HN 0.313 nan 8.370 nan 0.000 0.449 600 L N 0.701 122.017 121.223 0.156 0.000 2.042 600 L HA -0.176 4.164 4.340 0.000 0.000 0.210 600 L C 2.661 179.657 176.870 0.210 0.000 1.076 600 L CA 0.756 55.699 54.840 0.171 0.000 0.749 600 L CB -0.478 41.770 42.059 0.314 0.000 0.893 600 L HN -0.042 nan 8.230 nan 0.000 0.432 601 V N -0.209 119.875 119.914 0.284 0.000 2.270 601 V HA -0.276 3.844 4.120 0.000 0.000 0.245 601 V C 2.708 178.941 176.094 0.231 0.000 1.043 601 V CA 2.008 64.481 62.300 0.288 0.000 1.014 601 V CB -0.862 31.074 31.823 0.188 0.000 0.645 601 V HN 0.638 nan 8.190 nan 0.000 0.447 602 S N -0.249 115.558 115.700 0.178 0.000 2.383 602 S HA -0.317 4.153 4.470 0.000 0.000 0.229 602 S C 2.096 176.844 174.600 0.247 0.000 1.030 602 S CA 1.770 60.100 58.200 0.216 0.000 1.002 602 S CB -1.367 61.920 63.200 0.146 0.000 0.829 602 S HN 0.638 nan 8.310 nan 0.000 0.467 603 C N 2.189 121.586 119.300 0.162 0.000 2.413 603 C HA 0.136 4.596 4.460 0.000 0.000 0.276 603 C C 3.111 178.169 174.990 0.112 0.000 1.236 603 C CA 1.040 60.119 59.018 0.102 0.000 1.735 603 C CB -1.814 25.965 27.740 0.065 0.000 2.031 603 C HN 0.712 nan 8.230 nan 0.000 0.474 604 A N -1.567 121.332 122.820 0.133 0.000 2.014 604 A HA -0.053 4.268 4.320 0.000 0.000 0.218 604 A C 1.976 179.766 177.584 0.344 0.000 1.163 604 A CA 1.457 53.608 52.037 0.189 0.000 0.652 604 A CB -0.993 18.084 19.000 0.128 0.000 0.808 604 A HN 0.812 nan 8.150 nan 0.000 0.449 605 Y N 0.786 121.188 120.300 0.170 0.000 2.145 605 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 605 Y C 2.411 178.375 175.900 0.108 0.000 1.145 605 Y CA 2.177 60.361 58.100 0.141 0.000 1.148 605 Y CB -0.668 37.854 38.460 0.103 0.000 0.981 605 Y HN 0.450 nan 8.280 nan 0.000 0.507 606 Q N -0.642 119.147 119.800 -0.020 0.000 2.030 606 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 606 Q C 2.274 178.216 176.000 -0.097 0.000 0.986 606 Q CA 2.342 58.070 55.803 -0.124 0.000 0.843 606 Q CB -0.500 28.233 28.738 -0.008 0.000 0.904 606 Q HN 0.387 nan 8.270 nan 0.000 0.420 607 V N 0.911 120.839 119.914 0.023 0.000 2.568 607 V HA -0.275 3.846 4.120 0.000 0.000 0.253 607 V C 2.122 178.201 176.094 -0.025 0.000 1.072 607 V CA 1.683 64.019 62.300 0.060 0.000 1.084 607 V CB -0.917 31.040 31.823 0.223 0.000 0.676 607 V HN 0.397 nan 8.190 nan 0.000 0.469 608 A N -0.094 122.692 122.820 -0.057 0.000 1.930 608 A HA -0.109 4.212 4.320 0.000 0.000 0.215 608 A C 2.394 179.819 177.584 -0.264 0.000 1.176 608 A CA 1.124 53.008 52.037 -0.255 0.000 0.632 608 A CB -0.313 18.588 19.000 -0.164 0.000 0.819 608 A HN 0.496 nan 8.150 nan 0.000 0.445 609 R N -0.701 119.621 120.500 -0.296 0.000 2.075 609 R HA -0.082 4.258 4.340 0.000 0.000 0.230 609 R C 2.475 178.564 176.300 -0.352 0.000 1.140 609 R CA 1.242 57.182 56.100 -0.265 0.000 0.928 609 R CB -1.006 29.142 30.300 -0.253 0.000 0.834 609 R HN 0.479 nan 8.270 nan 0.000 0.429 610 G N 1.482 110.012 108.800 -0.449 0.000 2.547 610 G HA2 -0.302 3.659 3.960 0.000 0.000 0.221 610 G HA3 -0.302 3.659 3.960 0.000 0.000 0.221 610 G C 1.436 176.039 174.900 -0.494 0.000 1.140 610 G CA 1.001 45.703 45.100 -0.663 0.000 0.760 610 G HN 0.115 nan 8.290 nan 0.000 0.583 611 M N 1.130 120.446 119.600 -0.473 0.000 2.229 611 M HA -0.020 4.460 4.480 0.000 0.000 0.264 611 M C 2.645 178.517 176.300 -0.712 0.000 1.063 611 M CA 1.621 56.500 55.300 -0.700 0.000 1.114 611 M CB -0.723 31.195 32.600 -1.138 0.000 1.387 611 M HN 0.708 nan 8.290 nan 0.000 0.420 612 E N -1.190 118.747 120.200 -0.438 0.000 2.152 612 E HA -0.217 4.133 4.350 0.000 0.000 0.192 612 E C 2.016 178.525 176.600 -0.153 0.000 0.983 612 E CA 0.943 57.218 56.400 -0.208 0.000 0.818 612 E CB -0.827 28.840 29.700 -0.054 0.000 0.758 612 E HN 0.419 nan 8.360 nan 0.000 0.467 613 Y N 2.392 122.510 120.300 -0.304 0.000 2.089 613 Y HA -0.161 4.389 4.550 0.001 0.000 0.282 613 Y C 2.089 177.843 175.900 -0.242 0.000 1.139 613 Y CA 1.742 59.697 58.100 -0.241 0.000 1.123 613 Y CB -0.396 37.860 38.460 -0.340 0.000 0.980 613 Y HN -0.041 nan 8.280 nan 0.000 0.493 614 L N -0.208 120.817 121.223 -0.330 0.000 2.129 614 L HA -0.278 4.062 4.340 0.000 0.000 0.212 614 L C 2.664 179.395 176.870 -0.231 0.000 1.087 614 L CA 1.254 55.886 54.840 -0.348 0.000 0.757 614 L CB -1.125 40.762 42.059 -0.286 0.000 0.896 614 L HN 0.359 nan 8.230 nan 0.000 0.434 615 A N 0.163 122.844 122.820 -0.233 0.000 1.968 615 A HA -0.159 4.161 4.320 0.000 0.000 0.217 615 A C 2.544 179.963 177.584 -0.276 0.000 1.169 615 A CA 1.612 53.504 52.037 -0.243 0.000 0.638 615 A CB -0.479 18.338 19.000 -0.305 0.000 0.812 615 A HN 0.519 nan 8.150 nan 0.000 0.446 616 S N -0.524 115.027 115.700 -0.249 0.000 2.387 616 S HA -0.053 4.418 4.470 0.000 0.000 0.226 616 S C 1.334 175.811 174.600 -0.204 0.000 1.026 616 S CA 1.308 59.386 58.200 -0.203 0.000 0.972 616 S CB -0.240 62.858 63.200 -0.169 0.000 0.814 616 S HN 0.261 nan 8.310 nan 0.000 0.477 617 K N 1.593 121.814 120.400 -0.297 0.000 2.790 617 K HA 0.247 4.567 4.320 0.000 0.000 0.229 617 K C 0.295 176.833 176.600 -0.103 0.000 1.040 617 K CA -0.013 56.130 56.287 -0.240 0.000 1.211 617 K CB -0.826 31.453 32.500 -0.369 0.000 1.002 617 K HN 0.262 nan 8.250 nan 0.000 0.479 618 K N -1.777 118.606 120.400 -0.029 0.000 2.975 618 K HA -0.217 4.104 4.320 0.000 0.000 0.257 618 K C 0.307 176.966 176.600 0.099 0.000 1.005 618 K CA 1.068 57.410 56.287 0.091 0.000 0.738 618 K CB -3.134 29.394 32.500 0.047 0.000 1.236 618 K HN 0.605 nan 8.250 nan 0.000 0.483 619 C N 0.238 119.593 119.300 0.092 0.000 2.350 619 C HA 0.746 5.207 4.460 0.000 0.000 0.348 619 C C 0.339 175.402 174.990 0.122 0.000 1.260 619 C CA -0.989 58.062 59.018 0.056 0.000 1.966 619 C CB -0.131 27.595 27.740 -0.024 0.000 2.380 619 C HN 0.565 nan 8.230 nan 0.000 0.535 620 I N 6.924 127.512 120.570 0.030 0.000 2.420 620 I HA 0.225 4.395 4.170 0.000 0.000 0.282 620 I C 1.189 177.355 176.117 0.081 0.000 1.019 620 I CA -0.424 60.892 61.300 0.025 0.000 1.130 620 I CB 0.939 38.896 38.000 -0.073 0.000 1.262 620 I HN 0.834 nan 8.210 nan 0.000 0.454 621 H N 6.570 125.691 119.070 0.084 0.000 2.352 621 H HA -0.158 4.398 4.556 0.001 0.000 0.299 621 H C 1.901 177.276 175.328 0.078 0.000 1.097 621 H CA 2.354 58.459 56.048 0.095 0.000 1.311 621 H CB 0.350 30.178 29.762 0.110 0.000 1.377 621 H HN 0.736 nan 8.280 nan 0.000 0.504 622 R N -0.174 120.534 120.500 0.348 0.000 3.902 622 R HA -0.236 4.104 4.340 0.000 0.000 0.445 622 R C -0.637 175.884 176.300 0.369 0.000 0.709 622 R CA 1.995 58.274 56.100 0.299 0.000 1.607 622 R CB -1.562 28.680 30.300 -0.095 0.000 2.233 622 R HN 0.439 nan 8.270 nan 0.000 0.430 623 D N -0.062 120.622 120.400 0.474 0.000 3.100 623 D HA 0.189 4.829 4.640 0.000 0.000 0.350 623 D C -1.264 175.000 176.300 -0.061 0.000 1.310 623 D CA -0.491 53.660 54.000 0.251 0.000 0.741 623 D CB 0.497 41.406 40.800 0.181 0.000 1.248 623 D HN 0.183 nan 8.370 nan 0.000 0.527 624 L N 1.748 122.870 121.223 -0.169 0.000 2.410 624 L HA 0.686 5.027 4.340 0.000 0.000 0.273 624 L C -0.524 176.273 176.870 -0.121 0.000 1.144 624 L CA 0.278 54.923 54.840 -0.324 0.000 0.863 624 L CB 0.334 42.367 42.059 -0.044 0.000 1.140 624 L HN 0.302 nan 8.230 nan 0.000 0.463 625 A N 3.927 126.620 122.820 -0.212 0.000 2.599 625 A HA 0.666 4.986 4.320 0.000 0.000 0.294 625 A C 0.523 178.026 177.584 -0.135 0.000 1.055 625 A CA -0.169 51.694 52.037 -0.291 0.000 0.683 625 A CB 0.392 18.838 19.000 -0.925 0.000 1.278 625 A HN 1.084 nan 8.150 nan 0.000 0.412 626 A N 0.837 123.655 122.820 -0.003 0.000 2.032 626 A HA -0.187 4.133 4.320 0.000 0.000 0.221 626 A C 1.872 179.444 177.584 -0.021 0.000 1.165 626 A CA 2.133 54.187 52.037 0.028 0.000 0.645 626 A CB -0.586 18.479 19.000 0.108 0.000 0.807 626 A HN 1.106 nan 8.150 nan 0.000 0.453 627 R N -1.116 119.332 120.500 -0.087 0.000 2.307 627 R HA 0.081 4.421 4.340 0.000 0.000 0.199 627 R C 0.156 176.411 176.300 -0.076 0.000 1.000 627 R CA 1.167 57.219 56.100 -0.081 0.000 1.023 627 R CB -0.241 29.983 30.300 -0.128 0.000 0.908 627 R HN 0.343 nan 8.270 nan 0.000 0.473 628 N N 0.739 119.387 118.700 -0.086 0.000 2.275 628 N HA 0.146 4.886 4.740 0.000 0.000 0.236 628 N C -1.137 174.373 175.510 0.001 0.000 1.154 628 N CA -0.003 53.026 53.050 -0.035 0.000 0.866 628 N CB 1.705 40.176 38.487 -0.027 0.000 1.093 628 N HN -0.050 nan 8.380 nan 0.000 0.515 629 V N 1.826 121.731 119.914 -0.014 0.000 2.540 629 V HA 0.496 4.616 4.120 0.000 0.000 0.302 629 V C 0.020 176.098 176.094 -0.026 0.000 1.035 629 V CA -0.705 61.592 62.300 -0.004 0.000 0.873 629 V CB 2.467 34.284 31.823 -0.010 0.000 0.992 629 V HN -0.012 nan 8.190 nan 0.000 0.428 630 L N 4.286 125.488 121.223 -0.035 0.000 2.322 630 L HA 0.778 5.118 4.340 0.000 0.000 0.269 630 L C -0.870 175.925 176.870 -0.125 0.000 1.012 630 L CA -1.072 53.727 54.840 -0.069 0.000 0.815 630 L CB 2.175 44.199 42.059 -0.059 0.000 1.295 630 L HN 0.317 nan 8.230 nan 0.000 0.438 631 V N -0.409 119.402 119.914 -0.172 0.000 2.444 631 V HA 0.361 4.481 4.120 0.000 0.000 0.294 631 V C 0.372 176.345 176.094 -0.202 0.000 1.022 631 V CA -0.661 61.487 62.300 -0.253 0.000 0.850 631 V CB 1.589 33.120 31.823 -0.486 0.000 0.992 631 V HN 0.958 nan 8.190 nan 0.000 0.426 632 T N 0.611 115.062 114.554 -0.172 0.000 2.771 632 T HA 0.238 4.589 4.350 0.000 0.000 0.290 632 T C 1.045 175.685 174.700 -0.101 0.000 1.005 632 T CA 0.083 62.093 62.100 -0.149 0.000 0.944 632 T CB 1.010 69.819 68.868 -0.098 0.000 1.147 632 T HN 0.593 nan 8.240 nan 0.000 0.534 633 E N 0.267 120.425 120.200 -0.071 0.000 2.153 633 E HA -0.110 4.240 4.350 0.000 0.000 0.194 633 E C 0.835 177.436 176.600 0.002 0.000 0.988 633 E CA 1.244 57.633 56.400 -0.018 0.000 0.811 633 E CB -0.553 29.150 29.700 0.004 0.000 0.746 633 E HN 0.638 nan 8.360 nan 0.000 0.466 634 D N 0.823 121.217 120.400 -0.010 0.000 2.434 634 D HA 0.058 4.698 4.640 0.000 0.000 0.232 634 D C -0.513 175.783 176.300 -0.007 0.000 1.166 634 D CA -0.011 53.989 54.000 0.001 0.000 0.830 634 D CB -0.488 40.312 40.800 0.000 0.000 0.960 634 D HN 0.129 nan 8.370 nan 0.000 0.497 635 N N 0.269 118.956 118.700 -0.023 0.000 2.688 635 N HA -0.161 4.579 4.740 0.000 0.000 0.258 635 N C -0.822 174.633 175.510 -0.092 0.000 1.016 635 N CA 0.410 53.420 53.050 -0.067 0.000 0.747 635 N CB -1.033 37.480 38.487 0.043 0.000 0.895 635 N HN 0.092 nan 8.380 nan 0.000 0.543 636 V N 1.439 121.290 119.914 -0.105 0.000 2.417 636 V HA 0.362 4.482 4.120 0.000 0.000 0.291 636 V C 0.685 176.714 176.094 -0.109 0.000 1.024 636 V CA -0.738 61.516 62.300 -0.077 0.000 0.861 636 V CB 1.915 33.712 31.823 -0.043 0.000 0.985 636 V HN 0.142 nan 8.190 nan 0.000 0.436 637 M N 4.902 124.448 119.600 -0.090 0.000 2.143 637 M HA 0.406 4.886 4.480 0.000 0.000 0.348 637 M C -0.273 176.004 176.300 -0.038 0.000 1.375 637 M CA 0.218 55.467 55.300 -0.085 0.000 1.124 637 M CB -0.081 32.483 32.600 -0.059 0.000 1.669 637 M HN 0.524 nan 8.290 nan 0.000 0.469 638 K N 4.118 124.501 120.400 -0.028 0.000 2.502 638 K HA 0.585 4.906 4.320 0.000 0.000 0.254 638 K C -0.618 176.018 176.600 0.060 0.000 0.947 638 K CA -0.511 55.790 56.287 0.023 0.000 0.834 638 K CB 2.114 34.632 32.500 0.030 0.000 1.112 638 K HN 0.603 nan 8.250 nan 0.000 0.427 639 I N 2.640 123.268 120.570 0.096 0.000 2.588 639 I HA 0.133 4.303 4.170 0.000 0.000 0.283 639 I C 0.451 176.773 176.117 0.343 0.000 1.119 639 I CA 0.113 61.520 61.300 0.178 0.000 1.419 639 I CB 0.989 39.088 38.000 0.165 0.000 1.394 639 I HN 0.660 nan 8.210 nan 0.000 0.562 640 A N 3.724 126.704 122.820 0.266 0.000 2.387 640 A HA 0.508 4.828 4.320 0.000 0.000 0.298 640 A C -0.061 177.546 177.584 0.039 0.000 1.165 640 A CA -0.488 51.608 52.037 0.098 0.000 0.814 640 A CB 0.925 19.930 19.000 0.008 0.000 1.357 640 A HN 0.831 nan 8.150 nan 0.000 0.443 641 D N -1.112 119.116 120.400 -0.287 0.000 2.811 641 D HA -0.205 4.436 4.640 0.000 0.000 0.231 641 D C 0.283 176.285 176.300 -0.497 0.000 1.157 641 D CA 1.680 55.484 54.000 -0.327 0.000 0.716 641 D CB -1.560 39.168 40.800 -0.121 0.000 1.077 641 D HN 0.671 nan 8.370 nan 0.000 0.428 642 F N -1.306 118.456 119.950 -0.313 0.000 2.743 642 F HA 0.358 4.885 4.527 0.000 0.000 0.297 642 F C 1.890 177.528 175.800 -0.270 0.000 1.131 642 F CA 0.280 58.013 58.000 -0.444 0.000 1.426 642 F CB -0.189 38.709 39.000 -0.170 0.000 1.116 642 F HN -0.022 nan 8.300 nan 0.000 0.583 643 G N 2.216 110.828 108.800 -0.313 0.000 3.959 643 G HA2 0.461 4.421 3.960 0.000 0.000 0.298 643 G HA3 0.461 4.421 3.960 0.000 0.000 0.298 643 G C -0.245 174.555 174.900 -0.167 0.000 1.211 643 G CA -0.308 44.717 45.100 -0.125 0.000 1.001 643 G HN 0.196 nan 8.290 nan 0.000 0.561 644 L N 0.380 121.494 121.223 -0.182 0.000 2.352 644 L HA 0.811 5.151 4.340 0.000 0.000 0.269 644 L C 0.136 176.935 176.870 -0.118 0.000 1.034 644 L CA -0.987 53.762 54.840 -0.151 0.000 0.806 644 L CB 2.093 44.055 42.059 -0.162 0.000 1.244 644 L HN 0.121 nan 8.230 nan 0.000 0.447 645 A N 2.724 125.485 122.820 -0.099 0.000 2.476 645 A HA 0.816 5.137 4.320 0.000 0.000 0.280 645 A C -0.671 176.867 177.584 -0.078 0.000 1.081 645 A CA -0.512 51.474 52.037 -0.086 0.000 0.753 645 A CB 1.117 20.077 19.000 -0.067 0.000 1.248 645 A HN 0.859 nan 8.150 nan 0.000 0.424 664 V N 1.489 121.575 119.914 0.287 0.000 2.788 664 V HA -0.039 4.081 4.120 0.000 0.000 0.251 664 V C 2.238 178.409 176.094 0.128 0.000 1.068 664 V CA 1.572 63.966 62.300 0.156 0.000 1.090 664 V CB -0.520 31.309 31.823 0.011 0.000 0.710 664 V HN 0.206 nan 8.190 nan 0.000 0.467 665 K N -0.556 119.907 120.400 0.105 0.000 2.360 665 K HA -0.145 4.176 4.320 0.000 0.000 0.201 665 K C 1.767 178.328 176.600 -0.066 0.000 1.046 665 K CA 1.340 57.558 56.287 -0.115 0.000 0.945 665 K CB -0.110 32.138 32.500 -0.420 0.000 0.750 665 K HN 0.563 nan 8.250 nan 0.000 0.464 666 W N 0.372 121.810 121.300 0.230 0.000 3.114 666 W HA 0.208 4.868 4.660 0.001 0.000 0.279 666 W C 0.372 177.107 176.519 0.360 0.000 1.277 666 W CA -0.334 57.203 57.345 0.321 0.000 1.630 666 W CB 0.136 29.741 29.460 0.241 0.000 1.087 666 W HN -0.000 nan 8.180 nan 0.000 0.637 667 M N 0.988 120.808 119.600 0.367 0.000 2.188 667 M HA 0.282 4.763 4.480 0.000 0.000 0.354 667 M C 0.666 176.785 176.300 -0.301 0.000 1.342 667 M CA -0.083 55.270 55.300 0.087 0.000 1.117 667 M CB 0.905 33.519 32.600 0.024 0.000 1.670 667 M HN -0.264 nan 8.290 nan 0.000 0.466 668 A N 5.595 128.010 122.820 -0.676 0.000 2.406 668 A HA 0.281 4.601 4.320 0.000 0.000 0.243 668 A C -1.790 175.271 177.584 -0.871 0.000 1.082 668 A CA -1.230 49.889 52.037 -1.530 0.000 0.786 668 A CB -0.338 18.116 19.000 -0.910 0.000 1.029 668 A HN 0.619 nan 8.150 nan 0.000 0.495 669 P HA -0.254 nan 4.420 nan 0.000 0.214 669 P C 1.428 178.574 177.300 -0.255 0.000 1.163 669 P CA 1.894 64.752 63.100 -0.403 0.000 0.889 669 P CB -0.005 31.507 31.700 -0.314 0.000 0.790 670 E N 0.448 120.495 120.200 -0.255 0.000 2.049 670 E HA -0.206 4.144 4.350 0.000 0.000 0.198 670 E C 1.749 178.226 176.600 -0.205 0.000 1.007 670 E CA 2.037 58.335 56.400 -0.170 0.000 0.809 670 E CB -1.520 28.098 29.700 -0.137 0.000 0.749 670 E HN 0.171 nan 8.360 nan 0.000 0.450 671 A N 1.220 123.843 122.820 -0.327 0.000 2.261 671 A HA 0.364 4.685 4.320 0.000 0.000 0.208 671 A C 2.298 179.643 177.584 -0.399 0.000 1.223 671 A CA 1.047 52.783 52.037 -0.502 0.000 0.833 671 A CB -0.782 17.715 19.000 -0.838 0.000 0.830 671 A HN 0.326 nan 8.150 nan 0.000 0.483 672 L N -2.536 118.535 121.223 -0.253 0.000 2.117 672 L HA 0.342 4.683 4.340 0.000 0.000 0.200 672 L C 2.289 179.057 176.870 -0.170 0.000 1.110 672 L CA 1.658 56.385 54.840 -0.188 0.000 0.774 672 L CB -1.792 40.169 42.059 -0.164 0.000 0.934 672 L HN 0.389 nan 8.230 nan 0.000 0.456 673 F N -0.111 119.765 119.950 -0.123 0.000 2.456 673 F HA 0.184 4.711 4.527 0.000 0.000 0.298 673 F C 1.109 176.846 175.800 -0.105 0.000 1.104 673 F CA 0.552 58.459 58.000 -0.154 0.000 1.435 673 F CB 0.116 38.979 39.000 -0.227 0.000 1.078 673 F HN 0.424 nan 8.300 nan 0.000 0.546 674 D N -1.803 118.644 120.400 0.077 0.000 2.654 674 D HA 0.386 5.026 4.640 0.000 0.000 0.255 674 D C -0.616 175.682 176.300 -0.002 0.000 1.101 674 D CA -0.564 53.461 54.000 0.041 0.000 1.116 674 D CB 1.105 41.916 40.800 0.018 0.000 1.348 674 D HN -0.309 nan 8.370 nan 0.000 0.609 675 R N 1.323 121.845 120.500 0.037 0.000 2.505 675 R HA 0.402 4.742 4.340 0.000 0.000 0.284 675 R C -0.678 175.661 176.300 0.064 0.000 1.324 675 R CA -0.200 55.956 56.100 0.093 0.000 1.432 675 R CB -0.389 30.069 30.300 0.263 0.000 1.107 675 R HN 0.406 nan 8.270 nan 0.000 0.587 676 I N 2.973 123.481 120.570 -0.103 0.000 2.779 676 I HA 0.208 4.378 4.170 0.000 0.000 0.294 676 I C -0.527 175.537 176.117 -0.089 0.000 1.241 676 I CA -0.729 60.541 61.300 -0.049 0.000 1.069 676 I CB 0.161 38.124 38.000 -0.062 0.000 1.772 676 I HN 0.261 nan 8.210 nan 0.000 0.582 677 Y N 2.768 123.070 120.300 0.003 0.000 2.624 677 Y HA 0.172 4.722 4.550 0.001 0.000 0.354 677 Y C 1.367 177.258 175.900 -0.016 0.000 1.051 677 Y CA -0.263 57.844 58.100 0.011 0.000 1.377 677 Y CB 0.162 38.632 38.460 0.017 0.000 1.168 677 Y HN 0.375 nan 8.280 nan 0.000 0.525 678 T N -2.463 112.146 114.554 0.093 0.000 2.841 678 T HA 0.263 4.613 4.350 0.000 0.000 0.276 678 T C 0.923 175.657 174.700 0.056 0.000 1.003 678 T CA -0.775 61.339 62.100 0.023 0.000 0.995 678 T CB 1.017 69.915 68.868 0.050 0.000 1.260 678 T HN 0.562 nan 8.240 nan 0.000 0.581 679 H N 0.608 119.779 119.070 0.168 0.000 2.457 679 H HA -0.050 4.506 4.556 0.000 0.000 0.294 679 H C 2.406 177.870 175.328 0.226 0.000 1.064 679 H CA 1.874 58.060 56.048 0.230 0.000 1.330 679 H CB 0.155 30.034 29.762 0.196 0.000 1.395 679 H HN 0.695 nan 8.280 nan 0.000 0.541 680 Q N 0.501 120.447 119.800 0.245 0.000 2.269 680 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 680 Q C 1.990 178.119 176.000 0.214 0.000 0.946 680 Q CA 1.251 57.156 55.803 0.170 0.000 0.877 680 Q CB -0.386 28.426 28.738 0.124 0.000 0.963 680 Q HN 0.334 nan 8.270 nan 0.000 0.472 681 S N -0.053 115.760 115.700 0.188 0.000 2.603 681 S HA -0.040 4.430 4.470 0.000 0.000 0.229 681 S C 0.595 175.377 174.600 0.303 0.000 0.972 681 S CA 0.875 59.174 58.200 0.164 0.000 0.935 681 S CB 0.135 63.334 63.200 -0.002 0.000 0.769 681 S HN 0.191 nan 8.310 nan 0.000 0.536 682 D N 0.856 121.479 120.400 0.372 0.000 2.379 682 D HA 0.175 4.815 4.640 0.000 0.000 0.218 682 D C 1.861 178.493 176.300 0.553 0.000 1.006 682 D CA 0.325 54.626 54.000 0.501 0.000 0.893 682 D CB 0.042 41.192 40.800 0.583 0.000 1.019 682 D HN 0.250 nan 8.370 nan 0.000 0.503 683 V N 1.092 121.173 119.914 0.279 0.000 2.407 683 V HA -0.182 3.938 4.120 0.000 0.000 0.248 683 V C 2.078 178.333 176.094 0.269 0.000 1.055 683 V CA 1.143 63.420 62.300 -0.039 0.000 1.049 683 V CB -0.479 31.168 31.823 -0.293 0.000 0.662 683 V HN 0.444 nan 8.190 nan 0.000 0.455 684 W N 1.404 122.817 121.300 0.188 0.000 2.332 684 W HA -0.240 4.420 4.660 0.001 0.000 0.321 684 W C 2.472 179.224 176.519 0.387 0.000 1.219 684 W CA 2.307 59.828 57.345 0.293 0.000 1.277 684 W CB -0.663 28.970 29.460 0.288 0.000 1.161 684 W HN 0.332 nan 8.180 nan 0.000 0.476 685 S N 0.689 116.846 115.700 0.761 0.000 2.419 685 S HA -0.219 4.252 4.470 0.000 0.000 0.233 685 S C 1.491 176.407 174.600 0.526 0.000 1.016 685 S CA 1.487 60.095 58.200 0.681 0.000 0.974 685 S CB -0.931 62.638 63.200 0.615 0.000 0.786 685 S HN 0.345 nan 8.310 nan 0.000 0.492 686 F N 2.681 122.831 119.950 0.334 0.000 2.186 686 F HA 0.046 4.573 4.527 0.001 0.000 0.299 686 F C 2.222 178.098 175.800 0.126 0.000 1.090 686 F CA 1.072 59.226 58.000 0.256 0.000 1.307 686 F CB -1.007 38.169 39.000 0.294 0.000 1.019 686 F HN 0.193 nan 8.300 nan 0.000 0.489 687 G N 0.101 108.857 108.800 -0.072 0.000 2.446 687 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 687 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 687 G C 1.658 176.475 174.900 -0.139 0.000 1.168 687 G CA 1.260 46.079 45.100 -0.468 0.000 0.771 687 G HN 0.318 nan 8.290 nan 0.000 0.551 688 V N 0.682 120.777 119.914 0.302 0.000 2.913 688 V HA -0.013 4.108 4.120 0.000 0.000 0.260 688 V C 2.501 178.777 176.094 0.304 0.000 1.098 688 V CA 1.241 63.760 62.300 0.365 0.000 1.121 688 V CB -0.149 31.749 31.823 0.124 0.000 0.714 688 V HN 0.382 nan 8.190 nan 0.000 0.487 689 L N -1.116 120.222 121.223 0.193 0.000 2.162 689 L HA 0.031 4.372 4.340 0.000 0.000 0.205 689 L C 2.243 179.060 176.870 -0.089 0.000 1.086 689 L CA 1.084 55.999 54.840 0.125 0.000 0.778 689 L CB 0.009 42.097 42.059 0.050 0.000 0.928 689 L HN 0.197 nan 8.230 nan 0.000 0.446 690 L N -1.245 119.794 121.223 -0.306 0.000 2.012 690 L HA -0.275 4.065 4.340 0.000 0.000 0.210 690 L C 2.322 179.140 176.870 -0.087 0.000 1.073 690 L CA 1.919 56.558 54.840 -0.336 0.000 0.748 690 L CB -0.661 41.224 42.059 -0.291 0.000 0.891 690 L HN 0.481 nan 8.230 nan 0.000 0.431 691 W N 1.268 122.544 121.300 -0.040 0.000 2.342 691 W HA -0.233 4.427 4.660 0.000 0.000 0.297 691 W C 2.417 178.950 176.519 0.024 0.000 1.213 691 W CA 1.838 59.236 57.345 0.088 0.000 1.251 691 W CB 0.030 29.591 29.460 0.168 0.000 1.136 691 W HN 0.128 nan 8.180 nan 0.000 0.526 692 E N -0.262 120.096 120.200 0.264 0.000 2.152 692 E HA -0.201 4.149 4.350 0.000 0.000 0.192 692 E C 2.115 178.662 176.600 -0.088 0.000 0.983 692 E CA 1.421 57.909 56.400 0.146 0.000 0.818 692 E CB -0.344 29.518 29.700 0.270 0.000 0.758 692 E HN 0.372 nan 8.360 nan 0.000 0.467 693 I N 0.261 120.695 120.570 -0.225 0.000 2.202 693 I HA -0.212 3.959 4.170 0.000 0.000 0.242 693 I C 1.033 176.892 176.117 -0.429 0.000 1.091 693 I CA 0.901 61.957 61.300 -0.406 0.000 1.368 693 I CB -0.021 37.541 38.000 -0.729 0.000 1.058 693 I HN 0.035 nan 8.210 nan 0.000 0.410 694 F N 0.885 120.752 119.950 -0.139 0.000 2.740 694 F HA 0.065 4.592 4.527 0.001 0.000 0.294 694 F C 1.330 176.945 175.800 -0.309 0.000 1.225 694 F CA 0.182 58.073 58.000 -0.183 0.000 1.426 694 F CB -0.972 37.936 39.000 -0.154 0.000 1.021 694 F HN 0.084 nan 8.300 nan 0.000 0.508 695 T N -4.347 110.071 114.554 -0.227 0.000 3.488 695 T HA 0.210 4.560 4.350 0.000 0.000 0.312 695 T C 0.401 174.995 174.700 -0.176 0.000 0.931 695 T CA -0.246 61.662 62.100 -0.321 0.000 0.982 695 T CB -0.935 67.523 68.868 -0.684 0.000 1.198 695 T HN 0.112 nan 8.240 nan 0.000 0.545 696 L N 1.265 122.422 121.223 -0.110 0.000 3.833 696 L HA -0.212 4.128 4.340 0.000 0.000 0.447 696 L C 1.286 178.133 176.870 -0.038 0.000 1.213 696 L CA 0.870 55.673 54.840 -0.062 0.000 0.801 696 L CB -2.169 39.860 42.059 -0.051 0.000 1.676 696 L HN 0.905 nan 8.230 nan 0.000 0.883 697 G N -1.404 107.380 108.800 -0.026 0.000 2.131 697 G HA2 -0.086 3.875 3.960 0.000 0.000 0.201 697 G HA3 -0.086 3.875 3.960 0.000 0.000 0.201 697 G C 0.469 175.410 174.900 0.068 0.000 1.000 697 G CA -0.107 45.017 45.100 0.040 0.000 0.680 697 G HN 1.023 nan 8.290 nan 0.000 0.514 698 G N -0.279 108.532 108.800 0.019 0.000 2.569 698 G HA2 0.510 4.471 3.960 0.000 0.000 0.249 698 G HA3 0.510 4.471 3.960 0.000 0.000 0.249 698 G C 0.341 175.440 174.900 0.331 0.000 1.216 698 G CA 0.753 45.904 45.100 0.085 0.000 0.845 698 G HN 1.022 nan 8.290 nan 0.000 0.568 699 S N 1.994 117.894 115.700 0.333 0.000 2.452 699 S HA 0.466 4.936 4.470 0.000 0.000 0.284 699 S C -1.807 172.920 174.600 0.211 0.000 1.171 699 S CA -1.446 56.925 58.200 0.286 0.000 1.064 699 S CB 0.907 64.214 63.200 0.178 0.000 0.967 699 S HN 0.476 nan 8.310 nan 0.000 0.484 700 P HA 0.015 nan 4.420 nan 0.000 0.267 700 P C -0.934 175.957 177.300 -0.682 0.000 1.200 700 P CA 0.243 62.765 63.100 -0.963 0.000 0.772 700 P CB -0.095 30.964 31.700 -1.069 0.000 0.855 701 Y N -1.524 118.317 120.300 -0.764 0.000 3.018 701 Y HA -0.143 4.407 4.550 0.000 0.000 0.181 701 Y C -1.876 173.873 175.900 -0.252 0.000 1.542 701 Y CA -0.215 57.608 58.100 -0.461 0.000 0.975 701 Y CB -2.932 35.275 38.460 -0.423 0.000 1.379 701 Y HN 0.405 nan 8.280 nan 0.000 0.423 702 P HA 0.315 nan 4.420 nan 0.000 0.267 702 P C 0.974 178.277 177.300 0.005 0.000 1.209 702 P CA 1.612 64.722 63.100 0.017 0.000 0.763 702 P CB 0.939 32.692 31.700 0.087 0.000 0.816 703 G N 1.981 110.782 108.800 0.002 0.000 2.160 703 G HA2 -0.194 3.767 3.960 0.000 0.000 0.251 703 G HA3 -0.194 3.767 3.960 0.000 0.000 0.251 703 G C -0.072 174.810 174.900 -0.030 0.000 1.008 703 G CA -0.200 44.894 45.100 -0.010 0.000 0.724 703 G HN 0.499 nan 8.290 nan 0.000 0.514 704 V N 1.045 120.935 119.914 -0.040 0.000 2.350 704 V HA 0.429 4.549 4.120 0.000 0.000 0.285 704 V C -1.640 174.389 176.094 -0.108 0.000 1.014 704 V CA -1.733 60.520 62.300 -0.077 0.000 0.831 704 V CB 1.702 33.474 31.823 -0.085 0.000 1.000 704 V HN 0.150 nan 8.190 nan 0.000 0.433 705 P HA 0.111 nan 4.420 nan 0.000 0.267 705 P C 1.143 178.325 177.300 -0.197 0.000 1.205 705 P CA -0.004 63.027 63.100 -0.115 0.000 0.765 705 P CB 0.955 32.606 31.700 -0.082 0.000 0.828 706 V N 2.708 122.495 119.914 -0.212 0.000 2.317 706 V HA -0.342 3.778 4.120 0.000 0.000 0.251 706 V C 2.774 178.552 176.094 -0.528 0.000 1.065 706 V CA 2.675 64.763 62.300 -0.354 0.000 1.049 706 V CB -1.854 29.818 31.823 -0.252 0.000 0.651 706 V HN 0.721 nan 8.190 nan 0.000 0.450 707 E N -0.029 120.004 120.200 -0.279 0.000 2.070 707 E HA -0.348 4.002 4.350 0.000 0.000 0.197 707 E C 1.996 178.516 176.600 -0.132 0.000 1.004 707 E CA 1.936 58.257 56.400 -0.132 0.000 0.805 707 E CB -0.679 29.029 29.700 0.013 0.000 0.744 707 E HN 0.826 nan 8.360 nan 0.000 0.451 708 E N -0.620 119.488 120.200 -0.154 0.000 2.152 708 E HA -0.025 4.326 4.350 0.000 0.000 0.192 708 E C 2.227 178.718 176.600 -0.181 0.000 0.983 708 E CA 0.694 57.035 56.400 -0.098 0.000 0.818 708 E CB -0.141 29.508 29.700 -0.084 0.000 0.758 708 E HN 0.385 nan 8.360 nan 0.000 0.467 709 L N 1.056 122.047 121.223 -0.387 0.000 2.171 709 L HA -0.256 4.084 4.340 0.000 0.000 0.216 709 L C 1.746 178.428 176.870 -0.313 0.000 1.084 709 L CA 1.702 56.252 54.840 -0.484 0.000 0.771 709 L CB -0.556 41.085 42.059 -0.697 0.000 0.890 709 L HN -0.008 nan 8.230 nan 0.000 0.437 710 F N 0.688 120.577 119.950 -0.102 0.000 2.010 710 F HA -0.246 4.281 4.527 0.000 0.000 0.296 710 F C 2.522 178.327 175.800 0.009 0.000 1.146 710 F CA 2.117 60.112 58.000 -0.008 0.000 1.181 710 F CB -1.454 37.647 39.000 0.167 0.000 0.965 710 F HN 0.219 nan 8.300 nan 0.000 0.480 711 K N 0.863 121.403 120.400 0.234 0.000 2.097 711 K HA -0.113 4.208 4.320 0.000 0.000 0.206 711 K C 2.275 178.925 176.600 0.084 0.000 1.049 711 K CA 1.902 58.266 56.287 0.128 0.000 0.933 711 K CB -1.302 31.260 32.500 0.104 0.000 0.717 711 K HN 0.283 nan 8.250 nan 0.000 0.442 712 L N 1.617 122.872 121.223 0.053 0.000 2.042 712 L HA 0.007 4.348 4.340 0.000 0.000 0.210 712 L C 2.656 179.579 176.870 0.088 0.000 1.076 712 L CA 1.804 56.698 54.840 0.089 0.000 0.749 712 L CB -1.570 40.481 42.059 -0.012 0.000 0.893 712 L HN 0.304 nan 8.230 nan 0.000 0.432 713 L N 0.037 121.267 121.223 0.012 0.000 2.141 713 L HA -0.142 4.199 4.340 0.000 0.000 0.209 713 L C 3.360 180.260 176.870 0.051 0.000 1.094 713 L CA 1.439 56.302 54.840 0.037 0.000 0.763 713 L CB -0.744 41.322 42.059 0.011 0.000 0.908 713 L HN 0.616 nan 8.230 nan 0.000 0.437 714 K N 0.338 120.763 120.400 0.041 0.000 2.217 714 K HA -0.125 4.195 4.320 0.000 0.000 0.202 714 K C 1.688 178.281 176.600 -0.012 0.000 1.051 714 K CA 1.240 57.541 56.287 0.023 0.000 0.952 714 K CB -0.601 31.920 32.500 0.034 0.000 0.736 714 K HN 0.481 nan 8.250 nan 0.000 0.453 715 E N -1.182 118.999 120.200 -0.032 0.000 2.482 715 E HA 0.159 4.510 4.350 0.000 0.000 0.196 715 E C 0.963 177.401 176.600 -0.270 0.000 1.047 715 E CA 0.258 56.580 56.400 -0.129 0.000 0.869 715 E CB 0.178 29.812 29.700 -0.111 0.000 0.836 715 E HN 0.668 nan 8.360 nan 0.000 0.520 716 G N 1.490 110.185 108.800 -0.175 0.000 2.159 716 G HA2 -0.195 3.766 3.960 0.000 0.000 0.227 716 G HA3 -0.195 3.766 3.960 0.000 0.000 0.227 716 G C -0.082 174.731 174.900 -0.146 0.000 0.986 716 G CA -0.388 44.621 45.100 -0.151 0.000 0.651 716 G HN 0.286 nan 8.290 nan 0.000 0.523 717 H N 0.904 119.987 119.070 0.022 0.000 2.610 717 H HA 0.602 5.158 4.556 0.000 0.000 0.336 717 H C 0.819 176.148 175.328 0.001 0.000 1.087 717 H CA 0.212 56.268 56.048 0.014 0.000 1.405 717 H CB 0.861 30.622 29.762 -0.002 0.000 1.460 717 H HN 0.239 nan 8.280 nan 0.000 0.538 718 R N 1.797 122.370 120.500 0.122 0.000 2.888 718 R HA 0.391 4.732 4.340 0.000 0.000 0.264 718 R C 0.276 176.528 176.300 -0.079 0.000 1.045 718 R CA -1.081 54.988 56.100 -0.051 0.000 0.962 718 R CB 1.710 32.022 30.300 0.020 0.000 1.210 718 R HN 0.554 nan 8.270 nan 0.000 0.479 719 M N 1.272 120.643 119.600 -0.381 0.000 2.243 719 M HA 0.105 4.586 4.480 0.000 0.000 0.341 719 M C -0.024 176.386 176.300 0.182 0.000 1.130 719 M CA 0.432 55.563 55.300 -0.282 0.000 1.162 719 M CB 0.369 32.464 32.600 -0.843 0.000 1.497 719 M HN 0.203 nan 8.290 nan 0.000 0.456 720 D N 2.014 122.518 120.400 0.174 0.000 2.283 720 D HA 0.105 4.745 4.640 0.000 0.000 0.248 720 D C -0.203 176.126 176.300 0.047 0.000 1.072 720 D CA -0.303 53.776 54.000 0.133 0.000 0.929 720 D CB 0.839 41.661 40.800 0.037 0.000 1.182 720 D HN 0.420 nan 8.370 nan 0.000 0.433 721 K N 2.522 122.547 120.400 -0.626 0.000 2.473 721 K HA 0.004 4.324 4.320 0.000 0.000 0.277 721 K C -2.042 174.422 176.600 -0.225 0.000 1.052 721 K CA -0.824 54.979 56.287 -0.806 0.000 1.114 721 K CB 0.266 32.150 32.500 -1.027 0.000 0.869 721 K HN 0.196 nan 8.250 nan 0.000 0.481 722 P HA -0.035 nan 4.420 nan 0.000 0.273 722 P C -0.622 176.588 177.300 -0.150 0.000 1.250 722 P CA -0.464 62.541 63.100 -0.158 0.000 0.793 722 P CB 0.937 32.415 31.700 -0.370 0.000 1.011 723 S N 0.402 116.023 115.700 -0.132 0.000 2.549 723 S HA 0.043 4.513 4.470 0.000 0.000 0.283 723 S C 0.865 175.403 174.600 -0.103 0.000 1.320 723 S CA 0.461 58.598 58.200 -0.105 0.000 1.058 723 S CB -1.270 61.880 63.200 -0.083 0.000 0.882 723 S HN 0.643 nan 8.310 nan 0.000 0.498 724 N N 0.331 118.972 118.700 -0.099 0.000 2.972 724 N HA -0.205 4.536 4.740 0.000 0.000 0.225 724 N C -0.095 175.326 175.510 -0.150 0.000 0.883 724 N CA 0.792 53.782 53.050 -0.099 0.000 1.010 724 N CB -1.813 36.632 38.487 -0.070 0.000 1.052 724 N HN 0.612 nan 8.380 nan 0.000 0.598 725 C N 3.033 122.225 119.300 -0.179 0.000 2.585 725 C HA 0.338 4.799 4.460 0.000 0.000 0.406 725 C C 1.660 176.519 174.990 -0.219 0.000 1.312 725 C CA 0.226 59.074 59.018 -0.284 0.000 1.924 725 C CB -0.437 27.174 27.740 -0.215 0.000 2.578 725 C HN 0.373 nan 8.230 nan 0.000 0.580 726 T N 4.215 118.614 114.554 -0.258 0.000 2.734 726 T HA 0.048 4.398 4.350 0.000 0.000 0.314 726 T C 1.446 176.100 174.700 -0.076 0.000 1.057 726 T CA 0.423 62.432 62.100 -0.152 0.000 1.047 726 T CB 0.479 69.257 68.868 -0.151 0.000 0.991 726 T HN 0.858 nan 8.240 nan 0.000 0.540 727 N N 0.805 119.485 118.700 -0.035 0.000 2.106 727 N HA -0.191 4.549 4.740 0.000 0.000 0.188 727 N C 1.665 177.200 175.510 0.042 0.000 1.029 727 N CA 1.640 54.706 53.050 0.025 0.000 0.848 727 N CB -0.613 37.882 38.487 0.014 0.000 1.007 727 N HN 0.898 nan 8.380 nan 0.000 0.423 728 E N 0.934 121.132 120.200 -0.005 0.000 2.051 728 E HA -0.098 4.252 4.350 0.000 0.000 0.192 728 E C 2.265 178.853 176.600 -0.020 0.000 0.991 728 E CA 0.846 57.239 56.400 -0.012 0.000 0.799 728 E CB -0.044 29.643 29.700 -0.023 0.000 0.748 728 E HN 0.331 nan 8.360 nan 0.000 0.449 729 L N -0.018 121.175 121.223 -0.050 0.000 1.989 729 L HA -0.214 4.126 4.340 0.000 0.000 0.211 729 L C 2.624 179.488 176.870 -0.011 0.000 1.071 729 L CA 1.539 56.345 54.840 -0.056 0.000 0.749 729 L CB -0.647 41.271 42.059 -0.234 0.000 0.890 729 L HN 0.312 nan 8.230 nan 0.000 0.431 730 Y N -0.124 120.119 120.300 -0.096 0.000 2.256 730 Y HA -0.298 4.252 4.550 0.001 0.000 0.288 730 Y C 2.575 178.441 175.900 -0.057 0.000 1.155 730 Y CA 1.440 59.511 58.100 -0.048 0.000 1.203 730 Y CB -0.074 38.378 38.460 -0.015 0.000 0.980 730 Y HN 0.094 nan 8.280 nan 0.000 0.530 731 M N -0.613 118.906 119.600 -0.135 0.000 2.132 731 M HA -0.243 4.237 4.480 0.000 0.000 0.263 731 M C 2.395 178.559 176.300 -0.226 0.000 1.065 731 M CA 1.747 56.932 55.300 -0.192 0.000 1.122 731 M CB -1.022 31.542 32.600 -0.061 0.000 1.365 731 M HN 0.531 nan 8.290 nan 0.000 0.411 732 M N 0.782 120.284 119.600 -0.163 0.000 2.073 732 M HA -0.271 4.210 4.480 0.000 0.000 0.258 732 M C 2.140 178.270 176.300 -0.284 0.000 1.070 732 M CA 1.921 57.135 55.300 -0.143 0.000 1.103 732 M CB -0.258 32.316 32.600 -0.043 0.000 1.321 732 M HN 0.324 nan 8.290 nan 0.000 0.405 733 M N -1.415 117.926 119.600 -0.431 0.000 2.549 733 M HA -0.051 4.429 4.480 0.000 0.000 0.260 733 M C 1.297 176.897 176.300 -1.166 0.000 1.076 733 M CA 1.110 55.894 55.300 -0.861 0.000 1.090 733 M CB -0.492 31.559 32.600 -0.914 0.000 1.418 733 M HN 0.134 nan 8.290 nan 0.000 0.486 734 R N 1.287 121.369 120.500 -0.696 0.000 2.161 734 R HA 0.051 4.392 4.340 0.000 0.000 0.213 734 R C 1.367 177.539 176.300 -0.212 0.000 1.055 734 R CA 0.909 56.758 56.100 -0.418 0.000 0.996 734 R CB -0.589 29.495 30.300 -0.361 0.000 0.901 734 R HN 0.519 nan 8.270 nan 0.000 0.456 735 D N 0.029 120.304 120.400 -0.208 0.000 2.149 735 D HA -0.097 4.543 4.640 0.000 0.000 0.201 735 D C 1.771 178.031 176.300 -0.066 0.000 0.972 735 D CA 0.830 54.791 54.000 -0.065 0.000 0.835 735 D CB -0.104 40.645 40.800 -0.085 0.000 0.966 735 D HN 0.111 nan 8.370 nan 0.000 0.476 736 C N 0.432 119.580 119.300 -0.253 0.000 2.435 736 C HA -0.108 4.352 4.460 0.000 0.000 0.279 736 C C 1.854 176.759 174.990 -0.142 0.000 1.321 736 C CA -0.047 58.829 59.018 -0.237 0.000 1.752 736 C CB -0.920 26.568 27.740 -0.419 0.000 1.959 736 C HN 0.457 nan 8.230 nan 0.000 0.500 737 W N 0.102 121.234 121.300 -0.281 0.000 3.400 737 W HA 0.258 4.918 4.660 0.000 0.000 0.347 737 W C 0.794 177.322 176.519 0.015 0.000 1.218 737 W CA -0.623 56.354 57.345 -0.614 0.000 1.837 737 W CB -1.718 27.216 29.460 -0.877 0.000 1.067 737 W HN 0.499 nan 8.180 nan 0.000 0.701 738 H N 0.646 119.856 119.070 0.233 0.000 3.107 738 H HA 0.212 4.768 4.556 0.000 0.000 0.301 738 H C 1.592 177.123 175.328 0.338 0.000 0.981 738 H CA 0.762 56.943 56.048 0.222 0.000 1.443 738 H CB 1.251 31.088 29.762 0.125 0.000 1.479 738 H HN 0.090 nan 8.280 nan 0.000 0.564 739 A N 4.459 127.365 122.820 0.144 0.000 1.948 739 A HA -0.107 4.214 4.320 0.000 0.000 0.220 739 A C 0.854 178.565 177.584 0.211 0.000 1.177 739 A CA 1.302 53.453 52.037 0.190 0.000 0.636 739 A CB -0.202 18.828 19.000 0.051 0.000 0.815 739 A HN 0.447 nan 8.150 nan 0.000 0.449 740 V N 2.328 122.444 119.914 0.337 0.000 2.372 740 V HA 0.091 4.212 4.120 0.000 0.000 0.261 740 V C -1.036 175.228 176.094 0.284 0.000 1.055 740 V CA -0.820 61.667 62.300 0.312 0.000 0.930 740 V CB 0.779 32.801 31.823 0.331 0.000 1.031 740 V HN 0.366 nan 8.190 nan 0.000 0.479 741 P HA -0.217 nan 4.420 nan 0.000 0.216 741 P C 1.711 179.060 177.300 0.081 0.000 1.157 741 P CA 2.023 65.205 63.100 0.136 0.000 0.880 741 P CB 0.144 31.899 31.700 0.091 0.000 0.791 742 S N -1.032 114.702 115.700 0.056 0.000 2.442 742 S HA -0.156 4.314 4.470 0.000 0.000 0.236 742 S C 2.370 176.949 174.600 -0.035 0.000 1.007 742 S CA 1.542 59.754 58.200 0.019 0.000 0.965 742 S CB -1.649 61.565 63.200 0.022 0.000 0.773 742 S HN 0.334 nan 8.310 nan 0.000 0.504 743 Q N 1.043 120.792 119.800 -0.084 0.000 2.425 743 Q HA 0.276 4.617 4.340 0.000 0.000 0.204 743 Q C 1.140 176.925 176.000 -0.359 0.000 0.933 743 Q CA 0.132 55.754 55.803 -0.303 0.000 0.939 743 Q CB -0.532 27.847 28.738 -0.598 0.000 1.044 743 Q HN 0.763 nan 8.270 nan 0.000 0.513 744 R N 1.596 122.011 120.500 -0.142 0.000 2.582 744 R HA 0.336 4.677 4.340 0.000 0.000 0.271 744 R C -2.169 174.075 176.300 -0.093 0.000 1.078 744 R CA -1.594 54.465 56.100 -0.069 0.000 1.127 744 R CB 0.381 30.714 30.300 0.056 0.000 1.038 744 R HN 0.307 nan 8.270 nan 0.000 0.500 745 P HA 0.024 nan 4.420 nan 0.000 0.274 745 P C -0.625 176.575 177.300 -0.168 0.000 1.246 745 P CA -0.299 62.730 63.100 -0.118 0.000 0.795 745 P CB 0.812 32.445 31.700 -0.111 0.000 1.006 746 T N -2.637 111.827 114.554 -0.149 0.000 2.925 746 T HA 0.350 4.700 4.350 0.000 0.000 0.285 746 T C 1.037 175.616 174.700 -0.202 0.000 1.021 746 T CA -0.505 61.492 62.100 -0.171 0.000 1.042 746 T CB 0.313 69.144 68.868 -0.061 0.000 1.037 746 T HN 0.087 nan 8.240 nan 0.000 0.481 747 F N 0.449 120.336 119.950 -0.105 0.000 2.192 747 F HA -0.033 4.494 4.527 0.001 0.000 0.301 747 F C 2.954 178.675 175.800 -0.131 0.000 1.079 747 F CA 1.322 59.214 58.000 -0.180 0.000 1.303 747 F CB -0.647 38.232 39.000 -0.201 0.000 1.024 747 F HN 0.582 nan 8.300 nan 0.000 0.494 748 K N 0.253 120.697 120.400 0.072 0.000 2.057 748 K HA -0.174 4.146 4.320 0.000 0.000 0.207 748 K C 1.976 178.592 176.600 0.026 0.000 1.049 748 K CA 1.734 58.045 56.287 0.039 0.000 0.931 748 K CB -0.491 32.021 32.500 0.020 0.000 0.714 748 K HN 0.530 nan 8.250 nan 0.000 0.440 749 Q N 0.015 119.814 119.800 -0.003 0.000 2.016 749 Q HA 0.012 4.352 4.340 0.000 0.000 0.200 749 Q C 2.444 178.449 176.000 0.008 0.000 0.978 749 Q CA 1.988 57.788 55.803 -0.006 0.000 0.833 749 Q CB -0.363 28.355 28.738 -0.033 0.000 0.895 749 Q HN 0.353 nan 8.270 nan 0.000 0.427 750 L N 0.371 121.581 121.223 -0.022 0.000 2.089 750 L HA -0.237 4.103 4.340 0.000 0.000 0.213 750 L C 2.380 179.301 176.870 0.084 0.000 1.079 750 L CA 0.866 55.711 54.840 0.008 0.000 0.758 750 L CB -0.614 41.380 42.059 -0.109 0.000 0.891 750 L HN 0.120 nan 8.230 nan 0.000 0.433 751 V N -0.587 119.377 119.914 0.083 0.000 2.307 751 V HA -0.260 3.860 4.120 0.000 0.000 0.245 751 V C 2.593 178.815 176.094 0.213 0.000 1.045 751 V CA 1.913 64.317 62.300 0.173 0.000 1.024 751 V CB -0.393 31.496 31.823 0.110 0.000 0.651 751 V HN 0.398 nan 8.190 nan 0.000 0.449 752 E N -0.302 119.971 120.200 0.121 0.000 2.023 752 E HA -0.258 4.092 4.350 0.000 0.000 0.196 752 E C 2.013 178.656 176.600 0.072 0.000 1.003 752 E CA 1.564 58.017 56.400 0.087 0.000 0.809 752 E CB -0.681 29.049 29.700 0.050 0.000 0.755 752 E HN 0.778 nan 8.360 nan 0.000 0.449 753 D N 0.354 120.793 120.400 0.066 0.000 2.087 753 D HA -0.115 4.526 4.640 0.000 0.000 0.192 753 D C 2.257 178.599 176.300 0.071 0.000 0.993 753 D CA 1.190 55.222 54.000 0.054 0.000 0.828 753 D CB -0.424 40.406 40.800 0.050 0.000 0.968 753 D HN 0.213 nan 8.370 nan 0.000 0.448 754 L N 0.864 122.167 121.223 0.135 0.000 2.043 754 L HA -0.211 4.129 4.340 0.000 0.000 0.212 754 L C 2.318 179.206 176.870 0.029 0.000 1.075 754 L CA 1.102 56.044 54.840 0.170 0.000 0.752 754 L CB -0.402 41.862 42.059 0.342 0.000 0.891 754 L HN -0.025 nan 8.230 nan 0.000 0.432 755 D N 0.211 120.601 120.400 -0.017 0.000 2.117 755 D HA -0.225 4.415 4.640 0.000 0.000 0.197 755 D C 2.277 178.474 176.300 -0.170 0.000 0.987 755 D CA 1.184 55.004 54.000 -0.300 0.000 0.829 755 D CB 0.032 40.756 40.800 -0.127 0.000 0.961 755 D HN 0.129 nan 8.370 nan 0.000 0.460 756 R N 0.091 120.554 120.500 -0.062 0.000 2.096 756 R HA -0.047 4.293 4.340 0.000 0.000 0.235 756 R C 2.345 178.619 176.300 -0.043 0.000 1.127 756 R CA 1.043 57.117 56.100 -0.043 0.000 0.968 756 R CB -0.254 30.038 30.300 -0.014 0.000 0.861 756 R HN 0.248 nan 8.270 nan 0.000 0.440 757 I N 0.610 121.162 120.570 -0.030 0.000 3.111 757 I HA -0.135 4.035 4.170 0.000 0.000 0.272 757 I C 1.724 177.821 176.117 -0.033 0.000 1.268 757 I CA 0.237 61.525 61.300 -0.020 0.000 1.467 757 I CB 0.228 38.234 38.000 0.009 0.000 1.087 757 I HN 0.028 nan 8.210 nan 0.000 0.467 758 V N 1.052 120.920 119.914 -0.078 0.000 2.667 758 V HA -0.157 3.964 4.120 0.000 0.000 0.252 758 V C 2.614 178.664 176.094 -0.072 0.000 1.065 758 V CA 1.754 63.996 62.300 -0.097 0.000 1.083 758 V CB -0.598 31.087 31.823 -0.230 0.000 0.692 758 V HN 0.494 nan 8.190 nan 0.000 0.468 759 A N -0.576 122.201 122.820 -0.072 0.000 2.021 759 A HA 0.029 4.349 4.320 0.000 0.000 0.216 759 A C 2.086 179.650 177.584 -0.034 0.000 1.163 759 A CA 0.686 52.693 52.037 -0.050 0.000 0.676 759 A CB -0.297 18.674 19.000 -0.048 0.000 0.818 759 A HN 0.359 nan 8.150 nan 0.000 0.453 760 L N 0.354 121.558 121.223 -0.032 0.000 2.127 760 L HA -0.098 4.242 4.340 0.000 0.000 0.211 760 L C 0.968 177.825 176.870 -0.023 0.000 1.089 760 L CA 1.682 56.507 54.840 -0.025 0.000 0.757 760 L CB -1.402 40.642 42.059 -0.026 0.000 0.899 760 L HN 0.257 nan 8.230 nan 0.000 0.434 761 T N -0.832 113.709 114.554 -0.022 0.000 3.843 761 T HA 0.012 4.363 4.350 0.000 0.000 0.227 761 T C 1.497 176.187 174.700 -0.016 0.000 1.043 761 T CA 0.158 62.249 62.100 -0.015 0.000 1.012 761 T CB -0.001 68.864 68.868 -0.006 0.000 1.279 761 T HN 0.131 nan 8.240 nan 0.000 0.730 762 S N 1.982 117.671 115.700 -0.017 0.000 2.603 762 S HA 0.050 4.520 4.470 0.000 0.000 0.229 762 S C 0.544 175.137 174.600 -0.011 0.000 0.972 762 S CA -0.045 58.146 58.200 -0.016 0.000 0.935 762 S CB -0.207 62.983 63.200 -0.016 0.000 0.769 762 S HN 0.685 nan 8.310 nan 0.000 0.536 763 N N -1.638 117.056 118.700 -0.010 0.000 3.343 763 N HA 0.444 5.184 4.740 0.000 0.000 0.225 763 N C -0.364 175.142 175.510 -0.007 0.000 1.096 763 N CA 0.543 53.589 53.050 -0.007 0.000 1.040 763 N CB 0.320 38.802 38.487 -0.008 0.000 1.611 763 N HN -0.008 nan 8.380 nan 0.000 0.689 764 Q N 0.586 120.384 119.800 -0.003 0.000 1.885 764 Q HA 0.166 4.506 4.340 0.000 0.000 0.159 764 Q C 1.334 177.335 176.000 0.003 0.000 0.688 764 Q CA 1.416 57.218 55.803 -0.001 0.000 0.776 764 Q CB -1.445 27.292 28.738 -0.001 0.000 1.171 764 Q HN 0.651 nan 8.270 nan 0.000 0.355 765 E N -0.890 119.315 120.200 0.008 0.000 1.987 765 E HA 0.299 4.650 4.350 0.000 0.000 0.214 765 E C 2.062 178.666 176.600 0.007 0.000 1.012 765 E CA 3.482 59.889 56.400 0.011 0.000 0.881 765 E CB -1.657 28.052 29.700 0.015 0.000 0.806 765 E HN 2.416 nan 8.360 nan 0.000 0.516 766 Y N 0.000 120.303 120.300 0.006 0.000 2.660 766 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 766 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 766 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 766 Y HN 0.000 nan 8.280 nan 0.000 0.758