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_A 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 XXXXXXNGRL DATA SEQUENCE PVKWMAPEAL FDRIYTHQSD VWSFGVLLWE IFTLGGSPYP GVPVEELFKL DATA SEQUENCE LKEGHRMDKP SNCTNELYMM MRDCWHAVPS QRPTFKQLVE DLDRIVALTS DATA SEQUENCE NQEYLDLSMP LD 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 0.000 175.886 175.900 -0.023 0.000 1.272 463 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 463 Y CB 0.000 38.445 38.460 -0.024 0.000 1.050 464 E N -0.501 119.686 120.200 -0.022 0.000 3.029 464 E HA 0.345 4.696 4.350 0.001 0.000 0.196 464 E C -0.474 176.117 176.600 -0.016 0.000 0.973 464 E CA -0.199 56.191 56.400 -0.017 0.000 1.242 464 E CB 0.258 29.950 29.700 -0.014 0.000 1.056 464 E HN 0.474 nan 8.360 nan 0.000 0.469 465 L N 2.292 123.503 121.223 -0.019 0.000 2.367 465 L HA 0.402 4.743 4.340 0.001 0.000 0.275 465 L C -2.083 174.783 176.870 -0.007 0.000 1.129 465 L CA -1.922 52.909 54.840 -0.015 0.000 0.839 465 L CB 0.239 42.285 42.059 -0.022 0.000 1.133 465 L HN 0.057 nan 8.230 nan 0.000 0.453 466 P HA 0.178 nan 4.420 nan 0.000 0.282 466 P C -0.912 176.400 177.300 0.021 0.000 1.249 466 P CA -0.598 62.508 63.100 0.010 0.000 0.806 466 P CB 0.835 32.543 31.700 0.014 0.000 0.984 467 E N 1.503 121.719 120.200 0.026 0.000 2.259 467 E HA 0.122 4.473 4.350 0.001 0.000 0.281 467 E C -0.825 175.812 176.600 0.061 0.000 1.027 467 E CA -0.395 56.029 56.400 0.041 0.000 0.838 467 E CB 0.467 30.186 29.700 0.031 0.000 1.066 467 E HN 0.268 nan 8.360 nan 0.000 0.401 468 D N 6.583 127.042 120.400 0.098 0.000 2.462 468 D HA 0.157 4.798 4.640 0.001 0.000 0.249 468 D C -1.719 174.662 176.300 0.135 0.000 1.117 468 D CA -2.270 51.813 54.000 0.139 0.000 0.900 468 D CB 1.407 42.348 40.800 0.235 0.000 1.039 468 D HN 0.329 nan 8.370 nan 0.000 0.516 469 P HA -0.161 nan 4.420 nan 0.000 0.224 469 P C 0.957 178.242 177.300 -0.026 0.000 1.142 469 P CA 0.602 63.718 63.100 0.026 0.000 0.778 469 P CB 0.385 32.089 31.700 0.008 0.000 0.764 470 R N -1.774 118.690 120.500 -0.059 0.000 2.153 470 R HA -0.034 4.307 4.340 0.001 0.000 0.218 470 R C 1.631 177.640 176.300 -0.484 0.000 1.072 470 R CA 1.407 57.322 56.100 -0.308 0.000 0.990 470 R CB -0.340 29.726 30.300 -0.390 0.000 0.889 470 R HN 0.367 nan 8.270 nan 0.000 0.452 471 W N 0.067 121.379 121.300 0.019 0.000 2.835 471 W HA 0.210 4.871 4.660 0.002 0.000 0.278 471 W C 0.305 176.838 176.519 0.023 0.000 1.075 471 W CA -0.745 56.614 57.345 0.023 0.000 1.439 471 W CB 0.186 29.661 29.460 0.026 0.000 0.927 471 W HN -0.162 nan 8.180 nan 0.000 0.604 472 E N 2.089 122.423 120.200 0.222 0.000 2.481 472 E HA 0.186 4.537 4.350 0.001 0.000 0.263 472 E C -0.962 175.701 176.600 0.105 0.000 0.992 472 E CA 0.416 56.900 56.400 0.139 0.000 0.938 472 E CB 0.395 30.149 29.700 0.090 0.000 0.933 472 E HN 0.027 nan 8.360 nan 0.000 0.453 473 L N 6.056 127.337 121.223 0.097 0.000 2.438 473 L HA 0.508 4.849 4.340 0.001 0.000 0.270 473 L C -2.563 174.347 176.870 0.067 0.000 0.972 473 L CA -2.118 52.770 54.840 0.081 0.000 0.831 473 L CB 2.140 44.258 42.059 0.097 0.000 1.273 473 L HN 0.482 nan 8.230 nan 0.000 0.405 474 P HA 0.108 nan 4.420 nan 0.000 0.258 474 P C 0.274 177.607 177.300 0.055 0.000 1.187 474 P CA 0.206 63.331 63.100 0.041 0.000 0.767 474 P CB 0.419 32.138 31.700 0.031 0.000 0.770 475 R N 3.654 124.185 120.500 0.052 0.000 2.185 475 R HA -0.247 4.094 4.340 0.001 0.000 0.247 475 R C 1.083 177.432 176.300 0.082 0.000 1.159 475 R CA 2.322 58.467 56.100 0.075 0.000 0.988 475 R CB -0.234 30.079 30.300 0.021 0.000 0.871 475 R HN 0.561 nan 8.270 nan 0.000 0.458 476 D N -1.572 118.859 120.400 0.051 0.000 2.347 476 D HA -0.080 4.561 4.640 0.001 0.000 0.213 476 D C 1.388 177.711 176.300 0.039 0.000 0.985 476 D CA 0.343 54.368 54.000 0.042 0.000 0.879 476 D CB 0.070 40.886 40.800 0.027 0.000 0.919 476 D HN 0.009 nan 8.370 nan 0.000 0.526 477 R N -0.757 119.769 120.500 0.043 0.000 2.310 477 R HA 0.367 4.708 4.340 0.001 0.000 0.202 477 R C -0.567 175.753 176.300 0.034 0.000 0.933 477 R CA -0.106 56.014 56.100 0.034 0.000 1.054 477 R CB -0.042 30.279 30.300 0.034 0.000 0.985 477 R HN 0.190 nan 8.270 nan 0.000 0.489 478 L N 0.514 121.765 121.223 0.047 0.000 2.298 478 L HA 0.382 4.723 4.340 0.001 0.000 0.284 478 L C -1.074 175.801 176.870 0.008 0.000 1.013 478 L CA -0.622 54.235 54.840 0.028 0.000 0.824 478 L CB 1.880 43.975 42.059 0.059 0.000 1.221 478 L HN -0.237 nan 8.230 nan 0.000 0.418 479 V N 6.626 126.529 119.914 -0.019 0.000 2.288 479 V HA 0.298 4.419 4.120 0.001 0.000 0.266 479 V C 0.440 176.497 176.094 -0.063 0.000 1.048 479 V CA -0.660 61.623 62.300 -0.028 0.000 0.842 479 V CB 0.646 32.456 31.823 -0.023 0.000 1.064 479 V HN 0.573 nan 8.190 nan 0.000 0.472 480 L N 4.136 125.313 121.223 -0.075 0.000 2.483 480 L HA 0.539 4.880 4.340 0.001 0.000 0.276 480 L C 1.121 177.938 176.870 -0.088 0.000 1.213 480 L CA 0.669 55.440 54.840 -0.115 0.000 0.843 480 L CB 0.209 42.192 42.059 -0.126 0.000 1.107 480 L HN 0.734 nan 8.230 nan 0.000 0.487 481 G N 1.439 110.176 108.800 -0.104 0.000 3.107 481 G HA2 0.314 4.275 3.960 0.001 0.000 0.233 481 G HA3 0.314 4.275 3.960 0.001 0.000 0.233 481 G C -1.092 173.760 174.900 -0.080 0.000 1.168 481 G CA -0.819 44.231 45.100 -0.085 0.000 0.801 481 G HN 0.445 nan 8.290 nan 0.000 0.605 482 K N 2.057 122.414 120.400 -0.073 0.000 2.524 482 K HA 0.140 4.461 4.320 0.001 0.000 0.279 482 K C -2.190 174.372 176.600 -0.063 0.000 0.993 482 K CA -0.467 55.787 56.287 -0.055 0.000 1.030 482 K CB 0.559 33.035 32.500 -0.041 0.000 0.891 482 K HN 0.191 nan 8.250 nan 0.000 0.488 483 P HA 0.040 nan 4.420 nan 0.000 0.282 483 P C -0.097 177.188 177.300 -0.024 0.000 1.262 483 P CA 0.044 63.120 63.100 -0.040 0.000 0.773 483 P CB 0.649 32.333 31.700 -0.028 0.000 0.879 484 L N 2.248 123.456 121.223 -0.024 0.000 2.612 484 L HA 0.265 4.605 4.340 0.001 0.000 0.230 484 L C 1.422 178.299 176.870 0.012 0.000 1.140 484 L CA 0.624 55.469 54.840 0.009 0.000 0.896 484 L CB -0.601 41.474 42.059 0.026 0.000 1.065 484 L HN 0.727 nan 8.230 nan 0.000 0.447 485 G N 1.147 109.946 108.800 -0.002 0.000 2.297 485 G HA2 -0.034 3.927 3.960 0.001 0.000 0.209 485 G HA3 -0.034 3.927 3.960 0.001 0.000 0.209 485 G C -1.305 173.589 174.900 -0.010 0.000 1.267 485 G CA -0.293 44.806 45.100 -0.001 0.000 1.127 485 G HN 0.290 nan 8.290 nan 0.000 0.498 486 E N -1.057 119.137 120.200 -0.009 0.000 2.321 486 E HA 0.620 4.971 4.350 0.001 0.000 0.281 486 E C 0.375 176.965 176.600 -0.018 0.000 0.910 486 E CA -0.135 56.257 56.400 -0.015 0.000 0.770 486 E CB 0.986 30.679 29.700 -0.012 0.000 1.225 486 E HN 1.380 nan 8.360 nan 0.000 0.417 487 G N 1.220 110.005 108.800 -0.025 0.000 2.486 487 G HA2 0.360 4.321 3.960 0.001 0.000 0.272 487 G HA3 0.360 4.321 3.960 0.001 0.000 0.272 487 G C 0.628 175.511 174.900 -0.029 0.000 1.426 487 G CA -0.262 44.819 45.100 -0.032 0.000 1.058 487 G HN 0.762 nan 8.290 nan 0.000 0.531 488 A N -2.295 120.504 122.820 -0.035 0.000 1.997 488 A HA 0.459 4.780 4.320 0.001 0.000 0.212 488 A C 1.715 179.280 177.584 -0.031 0.000 1.178 488 A CA 1.473 53.492 52.037 -0.031 0.000 0.698 488 A CB -0.215 18.765 19.000 -0.034 0.000 0.842 488 A HN 1.428 nan 8.150 nan 0.000 0.458 489 F N 0.188 120.115 119.950 -0.039 0.000 2.819 489 F HA 0.532 5.060 4.527 0.001 0.000 0.294 489 F C 0.907 176.687 175.800 -0.032 0.000 1.166 489 F CA 0.345 58.322 58.000 -0.038 0.000 1.374 489 F CB -0.721 38.249 39.000 -0.050 0.000 0.956 489 F HN 0.781 nan 8.300 nan 0.000 0.509 490 G N -0.344 108.440 108.800 -0.026 0.000 2.398 490 G HA2 0.463 4.423 3.960 0.001 0.000 0.251 490 G HA3 0.463 4.423 3.960 0.001 0.000 0.251 490 G C -1.270 173.619 174.900 -0.018 0.000 1.277 490 G CA 0.056 45.145 45.100 -0.019 0.000 0.927 490 G HN 1.175 nan 8.290 nan 0.000 0.477 491 Q N -1.226 118.564 119.800 -0.017 0.000 2.418 491 Q HA 0.731 5.072 4.340 0.001 0.000 0.282 491 Q C -1.809 174.172 176.000 -0.032 0.000 1.044 491 Q CA -1.003 54.788 55.803 -0.021 0.000 0.813 491 Q CB 2.660 31.389 28.738 -0.016 0.000 1.428 491 Q HN 0.835 nan 8.270 nan 0.000 0.402 492 V N 1.882 121.774 119.914 -0.037 0.000 2.540 492 V HA 0.688 4.809 4.120 0.001 0.000 0.302 492 V C -0.265 175.793 176.094 -0.060 0.000 1.035 492 V CA -0.656 61.614 62.300 -0.050 0.000 0.873 492 V CB 1.472 33.274 31.823 -0.035 0.000 0.992 492 V HN 0.709 nan 8.190 nan 0.000 0.428 493 V N 3.629 123.485 119.914 -0.096 0.000 2.823 493 V HA 0.786 4.907 4.120 0.001 0.000 0.312 493 V C -0.739 175.264 176.094 -0.152 0.000 1.072 493 V CA -0.993 61.241 62.300 -0.111 0.000 0.937 493 V CB 1.915 33.665 31.823 -0.123 0.000 1.013 493 V HN 0.769 nan 8.190 nan 0.000 0.430 494 L N 4.076 125.194 121.223 -0.175 0.000 2.417 494 L HA 0.874 5.215 4.340 0.001 0.000 0.268 494 L C 0.226 176.954 176.870 -0.237 0.000 1.158 494 L CA 1.179 55.846 54.840 -0.288 0.000 0.819 494 L CB 0.634 42.479 42.059 -0.356 0.000 1.112 494 L HN 1.415 nan 8.230 nan 0.000 0.458 495 A N 3.866 126.537 122.820 -0.248 0.000 2.602 495 A HA 0.715 5.036 4.320 0.001 0.000 0.290 495 A C -1.446 176.052 177.584 -0.142 0.000 1.114 495 A CA -0.733 51.200 52.037 -0.173 0.000 0.683 495 A CB 1.119 20.020 19.000 -0.164 0.000 1.281 495 A HN 0.683 nan 8.150 nan 0.000 0.416 496 E N 0.476 120.621 120.200 -0.091 0.000 2.155 496 E HA 0.533 4.884 4.350 0.001 0.000 0.264 496 E C -0.610 175.971 176.600 -0.031 0.000 0.886 496 E CA -0.671 55.695 56.400 -0.056 0.000 0.752 496 E CB 2.044 31.719 29.700 -0.042 0.000 1.133 496 E HN 0.804 nan 8.360 nan 0.000 0.414 497 A N 4.824 127.635 122.820 -0.015 0.000 2.276 497 A HA 0.426 4.747 4.320 0.001 0.000 0.300 497 A C 0.036 177.627 177.584 0.011 0.000 1.235 497 A CA -0.516 51.524 52.037 0.004 0.000 0.867 497 A CB 0.106 19.116 19.000 0.017 0.000 1.137 497 A HN 0.627 nan 8.150 nan 0.000 0.527 498 I N 1.923 122.500 120.570 0.013 0.000 2.474 498 I HA 0.362 4.533 4.170 0.001 0.000 0.287 498 I C 1.401 177.529 176.117 0.017 0.000 1.048 498 I CA 0.258 61.566 61.300 0.013 0.000 1.383 498 I CB 0.982 38.990 38.000 0.012 0.000 1.412 498 I HN 0.957 nan 8.210 nan 0.000 0.531 499 G N 5.628 114.436 108.800 0.014 0.000 2.395 499 G HA2 -0.264 3.697 3.960 0.001 0.000 0.292 499 G HA3 -0.264 3.697 3.960 0.001 0.000 0.292 499 G C 0.536 175.446 174.900 0.016 0.000 0.953 499 G CA 0.323 45.431 45.100 0.013 0.000 1.207 499 G HN 0.725 nan 8.290 nan 0.000 0.503 500 L N -0.695 120.540 121.223 0.019 0.000 2.375 500 L HA 0.109 4.450 4.340 0.001 0.000 0.215 500 L C 2.366 179.246 176.870 0.016 0.000 1.108 500 L CA 1.092 55.947 54.840 0.025 0.000 0.830 500 L CB 0.009 42.089 42.059 0.034 0.000 0.959 500 L HN 0.466 nan 8.230 nan 0.000 0.457 501 D N 0.655 121.062 120.400 0.011 0.000 2.178 501 D HA -0.224 4.417 4.640 0.001 0.000 0.202 501 D C 1.120 177.418 176.300 -0.004 0.000 0.974 501 D CA 1.053 55.055 54.000 0.004 0.000 0.841 501 D CB 0.355 41.157 40.800 0.004 0.000 0.953 501 D HN 0.285 nan 8.370 nan 0.000 0.478 502 K N -1.241 119.157 120.400 -0.002 0.000 3.575 502 K HA -0.166 4.155 4.320 0.001 0.000 0.272 502 K C 0.493 177.088 176.600 -0.008 0.000 1.019 502 K CA 1.678 57.961 56.287 -0.007 0.000 1.123 502 K CB -1.118 31.372 32.500 -0.017 0.000 1.364 502 K HN 0.204 nan 8.250 nan 0.000 0.482 503 D N 0.145 120.540 120.400 -0.007 0.000 2.441 503 D HA 0.083 4.724 4.640 0.001 0.000 0.210 503 D C -0.103 176.195 176.300 -0.003 0.000 1.102 503 D CA 0.341 54.336 54.000 -0.007 0.000 0.840 503 D CB 0.516 41.310 40.800 -0.009 0.000 0.990 503 D HN 0.226 nan 8.370 nan 0.000 0.505 504 K N 1.540 121.939 120.400 -0.001 0.000 3.098 504 K HA 0.170 4.490 4.320 0.001 0.000 0.170 504 K C -2.177 174.426 176.600 0.004 0.000 1.106 504 K CA -1.000 55.288 56.287 0.002 0.000 0.864 504 K CB 2.425 34.927 32.500 0.003 0.000 1.047 504 K HN -0.139 nan 8.250 nan 0.000 0.609 505 P HA -0.107 nan 4.420 nan 0.000 0.230 505 P C -0.145 177.158 177.300 0.007 0.000 1.158 505 P CA 0.806 63.910 63.100 0.005 0.000 0.769 505 P CB 0.314 32.017 31.700 0.004 0.000 0.807 506 N N 0.111 118.814 118.700 0.006 0.000 2.251 506 N HA 0.093 4.834 4.740 0.001 0.000 0.217 506 N C 0.144 175.658 175.510 0.007 0.000 1.124 506 N CA 0.050 53.104 53.050 0.006 0.000 0.843 506 N CB 0.226 38.717 38.487 0.005 0.000 1.024 506 N HN 0.125 nan 8.380 nan 0.000 0.501 507 R N -0.257 120.248 120.500 0.008 0.000 2.711 507 R HA 0.529 4.870 4.340 0.001 0.000 0.284 507 R C -0.392 175.915 176.300 0.012 0.000 0.968 507 R CA -0.651 55.455 56.100 0.010 0.000 0.924 507 R CB 1.688 31.995 30.300 0.011 0.000 1.162 507 R HN -0.221 nan 8.270 nan 0.000 0.465 508 V N 1.404 121.326 119.914 0.012 0.000 2.612 508 V HA 0.562 4.683 4.120 0.001 0.000 0.301 508 V C -0.323 175.781 176.094 0.017 0.000 1.046 508 V CA -0.407 61.899 62.300 0.011 0.000 0.946 508 V CB 2.092 33.919 31.823 0.007 0.000 1.003 508 V HN 0.788 nan 8.190 nan 0.000 0.459 509 T N 3.809 118.374 114.554 0.018 0.000 2.949 509 T HA 0.335 4.686 4.350 0.001 0.000 0.300 509 T C -0.420 174.295 174.700 0.026 0.000 0.988 509 T CA -0.747 61.372 62.100 0.031 0.000 0.993 509 T CB 1.202 70.091 68.868 0.036 0.000 0.984 509 T HN 0.503 nan 8.240 nan 0.000 0.442 510 K N 2.799 123.226 120.400 0.045 0.000 2.451 510 K HA 0.391 4.712 4.320 0.001 0.000 0.280 510 K C 0.066 176.687 176.600 0.036 0.000 1.020 510 K CA 0.052 56.347 56.287 0.015 0.000 1.008 510 K CB 0.077 32.652 32.500 0.125 0.000 0.917 510 K HN 0.533 nan 8.250 nan 0.000 0.478 511 V N -0.570 119.298 119.914 -0.077 0.000 3.182 511 V HA 0.895 5.016 4.120 0.001 0.000 0.308 511 V C -1.164 174.863 176.094 -0.110 0.000 1.240 511 V CA -1.283 61.007 62.300 -0.015 0.000 1.063 511 V CB 1.937 33.761 31.823 0.001 0.000 1.076 511 V HN 0.642 nan 8.190 nan 0.000 0.446 512 A N 0.857 123.667 122.820 -0.017 0.000 2.304 512 A HA 0.846 5.166 4.320 0.001 0.000 0.314 512 A C -0.748 176.804 177.584 -0.054 0.000 1.187 512 A CA -0.631 51.384 52.037 -0.037 0.000 0.810 512 A CB 1.307 20.343 19.000 0.061 0.000 1.183 512 A HN 1.427 nan 8.150 nan 0.000 0.487 513 V N 3.255 123.105 119.914 -0.107 0.000 2.334 513 V HA 0.340 4.461 4.120 0.001 0.000 0.281 513 V C 0.231 176.254 176.094 -0.118 0.000 1.016 513 V CA -0.634 61.586 62.300 -0.132 0.000 0.832 513 V CB 1.119 32.784 31.823 -0.262 0.000 0.999 513 V HN 0.926 nan 8.190 nan 0.000 0.439 514 K N 6.405 126.765 120.400 -0.067 0.000 2.174 514 K HA 0.828 5.149 4.320 0.001 0.000 0.275 514 K C -0.391 176.207 176.600 -0.004 0.000 1.015 514 K CA -0.451 55.809 56.287 -0.046 0.000 0.933 514 K CB 0.989 33.461 32.500 -0.046 0.000 1.025 514 K HN 0.856 nan 8.250 nan 0.000 0.463 515 M N 2.001 121.606 119.600 0.009 0.000 2.813 515 M HA 0.381 4.862 4.480 0.001 0.000 0.270 515 M C -1.601 174.725 176.300 0.043 0.000 1.267 515 M CA -1.145 54.203 55.300 0.079 0.000 0.822 515 M CB 1.078 33.769 32.600 0.152 0.000 1.671 515 M HN 0.304 nan 8.290 nan 0.000 0.468 516 L N 1.454 122.710 121.223 0.055 0.000 2.379 516 L HA 0.550 4.890 4.340 0.001 0.000 0.269 516 L C 0.051 176.937 176.870 0.026 0.000 1.084 516 L CA -0.857 53.998 54.840 0.025 0.000 0.802 516 L CB 1.139 43.206 42.059 0.015 0.000 1.175 516 L HN 0.677 nan 8.230 nan 0.000 0.448 517 K N 0.033 120.440 120.400 0.012 0.000 2.107 517 K HA 0.143 4.464 4.320 0.001 0.000 0.251 517 K C 1.185 177.791 176.600 0.010 0.000 1.012 517 K CA -0.066 56.227 56.287 0.010 0.000 0.920 517 K CB 1.118 33.620 32.500 0.003 0.000 1.033 517 K HN 0.726 nan 8.250 nan 0.000 0.478 518 S N 0.659 116.365 115.700 0.010 0.000 2.387 518 S HA -0.189 4.281 4.470 0.001 0.000 0.230 518 S C 0.963 175.564 174.600 0.002 0.000 1.035 518 S CA 1.704 59.908 58.200 0.007 0.000 1.014 518 S CB -0.385 62.819 63.200 0.006 0.000 0.836 518 S HN 0.798 nan 8.310 nan 0.000 0.466 519 D N 1.986 122.386 120.400 0.000 0.000 2.706 519 D HA 0.435 5.076 4.640 0.001 0.000 0.236 519 D C 0.067 176.364 176.300 -0.004 0.000 1.231 519 D CA -0.129 53.869 54.000 -0.002 0.000 0.828 519 D CB -0.140 40.658 40.800 -0.002 0.000 1.015 519 D HN 0.483 nan 8.370 nan 0.000 0.484 520 A N 0.477 123.294 122.820 -0.004 0.000 2.409 520 A HA 0.344 4.665 4.320 0.001 0.000 0.267 520 A C 0.664 178.242 177.584 -0.010 0.000 1.127 520 A CA -0.307 51.726 52.037 -0.007 0.000 0.795 520 A CB 0.487 19.484 19.000 -0.005 0.000 1.061 520 A HN 0.235 nan 8.150 nan 0.000 0.502 521 T N 0.375 114.922 114.554 -0.011 0.000 2.813 521 T HA 0.073 4.424 4.350 0.001 0.000 0.297 521 T C 1.344 176.035 174.700 -0.015 0.000 1.036 521 T CA 0.370 62.462 62.100 -0.013 0.000 1.044 521 T CB 0.518 69.378 68.868 -0.013 0.000 0.993 521 T HN 0.808 nan 8.240 nan 0.000 0.535 522 E N 1.078 121.269 120.200 -0.015 0.000 2.153 522 E HA -0.127 4.224 4.350 0.001 0.000 0.194 522 E C 1.999 178.587 176.600 -0.019 0.000 0.988 522 E CA 1.067 57.457 56.400 -0.017 0.000 0.811 522 E CB -0.020 29.671 29.700 -0.015 0.000 0.746 522 E HN 0.580 nan 8.360 nan 0.000 0.466 523 K N 0.327 120.716 120.400 -0.020 0.000 2.097 523 K HA -0.156 4.165 4.320 0.001 0.000 0.205 523 K C 1.477 178.061 176.600 -0.027 0.000 1.050 523 K CA 1.474 57.748 56.287 -0.023 0.000 0.938 523 K CB 0.088 32.575 32.500 -0.022 0.000 0.718 523 K HN 0.102 nan 8.250 nan 0.000 0.442 524 D N 1.191 121.576 120.400 -0.025 0.000 2.104 524 D HA -0.199 4.442 4.640 0.001 0.000 0.194 524 D C 1.880 178.163 176.300 -0.029 0.000 0.994 524 D CA 0.930 54.913 54.000 -0.027 0.000 0.830 524 D CB -0.220 40.568 40.800 -0.022 0.000 0.959 524 D HN 0.163 nan 8.370 nan 0.000 0.452 525 L N 0.676 121.884 121.223 -0.025 0.000 2.131 525 L HA -0.129 4.212 4.340 0.001 0.000 0.210 525 L C 2.258 179.110 176.870 -0.031 0.000 1.092 525 L CA 1.513 56.338 54.840 -0.026 0.000 0.759 525 L CB -0.758 41.287 42.059 -0.024 0.000 0.903 525 L HN -0.112 nan 8.230 nan 0.000 0.435 526 S N -0.674 115.007 115.700 -0.031 0.000 2.356 526 S HA -0.210 4.261 4.470 0.001 0.000 0.223 526 S C 1.709 176.285 174.600 -0.041 0.000 1.032 526 S CA 1.668 59.849 58.200 -0.033 0.000 1.005 526 S CB -0.415 62.767 63.200 -0.030 0.000 0.867 526 S HN 0.616 nan 8.310 nan 0.000 0.449 527 D N 0.871 121.245 120.400 -0.044 0.000 2.144 527 D HA -0.052 4.589 4.640 0.001 0.000 0.199 527 D C 1.856 178.118 176.300 -0.063 0.000 0.984 527 D CA 0.717 54.685 54.000 -0.054 0.000 0.834 527 D CB -0.512 40.256 40.800 -0.054 0.000 0.955 527 D HN 0.345 nan 8.370 nan 0.000 0.465 528 L N 0.705 121.895 121.223 -0.055 0.000 2.027 528 L HA -0.060 4.281 4.340 0.001 0.000 0.206 528 L C 2.048 178.879 176.870 -0.066 0.000 1.074 528 L CA 1.349 56.154 54.840 -0.058 0.000 0.745 528 L CB -0.460 41.576 42.059 -0.039 0.000 0.898 528 L HN -0.007 nan 8.230 nan 0.000 0.433 529 I N -1.413 119.123 120.570 -0.056 0.000 2.252 529 I HA -0.271 3.900 4.170 0.001 0.000 0.245 529 I C 2.648 178.723 176.117 -0.070 0.000 1.102 529 I CA 1.406 62.670 61.300 -0.060 0.000 1.385 529 I CB -0.637 37.336 38.000 -0.046 0.000 1.064 529 I HN 0.306 nan 8.210 nan 0.000 0.414 530 S N 0.346 116.007 115.700 -0.064 0.000 2.383 530 S HA -0.268 4.203 4.470 0.001 0.000 0.229 530 S C 2.054 176.604 174.600 -0.083 0.000 1.030 530 S CA 1.821 59.981 58.200 -0.066 0.000 1.002 530 S CB -0.268 62.897 63.200 -0.059 0.000 0.829 530 S HN 0.474 nan 8.310 nan 0.000 0.467 531 E N 0.071 120.212 120.200 -0.098 0.000 2.072 531 E HA -0.161 4.190 4.350 0.001 0.000 0.191 531 E C 2.142 178.657 176.600 -0.141 0.000 0.985 531 E CA 1.180 57.503 56.400 -0.127 0.000 0.801 531 E CB -0.250 29.364 29.700 -0.143 0.000 0.750 531 E HN 0.678 nan 8.360 nan 0.000 0.452 532 M N 0.633 120.149 119.600 -0.140 0.000 2.086 532 M HA -0.168 4.313 4.480 0.001 0.000 0.261 532 M C 1.714 177.891 176.300 -0.204 0.000 1.067 532 M CA 1.536 56.725 55.300 -0.185 0.000 1.116 532 M CB 0.066 32.560 32.600 -0.175 0.000 1.348 532 M HN -0.045 nan 8.290 nan 0.000 0.407 533 E N 0.303 120.416 120.200 -0.145 0.000 2.110 533 E HA -0.186 4.165 4.350 0.001 0.000 0.193 533 E C 2.020 178.572 176.600 -0.080 0.000 0.988 533 E CA 1.237 57.568 56.400 -0.114 0.000 0.804 533 E CB -0.434 29.225 29.700 -0.068 0.000 0.745 533 E HN 0.548 nan 8.360 nan 0.000 0.458 534 M N -0.138 119.424 119.600 -0.064 0.000 2.117 534 M HA -0.041 4.440 4.480 0.001 0.000 0.262 534 M C 2.258 178.573 176.300 0.024 0.000 1.065 534 M CA 1.170 56.460 55.300 -0.017 0.000 1.114 534 M CB -0.666 31.925 32.600 -0.016 0.000 1.361 534 M HN 0.137 nan 8.290 nan 0.000 0.408 535 M N -0.675 118.920 119.600 -0.009 0.000 2.213 535 M HA -0.230 4.251 4.480 0.001 0.000 0.263 535 M C 1.960 178.256 176.300 -0.007 0.000 1.062 535 M CA 1.445 56.781 55.300 0.060 0.000 1.105 535 M CB -0.528 32.045 32.600 -0.044 0.000 1.385 535 M HN 0.222 nan 8.290 nan 0.000 0.417 536 K N -0.140 120.179 120.400 -0.133 0.000 2.025 536 K HA -0.078 4.243 4.320 0.001 0.000 0.207 536 K C 2.070 178.728 176.600 0.096 0.000 1.049 536 K CA 1.109 57.345 56.287 -0.085 0.000 0.933 536 K CB -0.057 32.348 32.500 -0.158 0.000 0.714 536 K HN 0.233 nan 8.250 nan 0.000 0.438 537 M N 0.815 120.449 119.600 0.056 0.000 2.065 537 M HA -0.166 4.315 4.480 0.001 0.000 0.259 537 M C 2.344 178.689 176.300 0.075 0.000 1.071 537 M CA 1.689 57.028 55.300 0.066 0.000 1.109 537 M CB -0.912 31.707 32.600 0.033 0.000 1.313 537 M HN 0.146 nan 8.290 nan 0.000 0.408 538 I N -0.164 120.449 120.570 0.072 0.000 2.248 538 I HA -0.191 3.979 4.170 0.001 0.000 0.248 538 I C 1.272 177.475 176.117 0.144 0.000 1.107 538 I CA 0.983 62.311 61.300 0.047 0.000 1.373 538 I CB -1.080 36.955 38.000 0.059 0.000 1.055 538 I HN 0.522 nan 8.210 nan 0.000 0.418 539 G N 1.136 110.065 108.800 0.214 0.000 2.758 539 G HA2 -0.208 3.753 3.960 0.001 0.000 0.686 539 G HA3 -0.208 3.753 3.960 0.001 0.000 0.686 539 G C -0.389 174.691 174.900 0.300 0.000 1.389 539 G CA -0.736 44.533 45.100 0.281 0.000 0.845 539 G HN 0.242 nan 8.290 nan 0.000 0.572 540 K N 0.461 120.978 120.400 0.195 0.000 2.219 540 K HA 0.520 4.841 4.320 0.001 0.000 0.258 540 K C 0.148 176.642 176.600 -0.178 0.000 1.008 540 K CA -0.271 56.053 56.287 0.062 0.000 0.928 540 K CB 0.762 33.290 32.500 0.047 0.000 0.983 540 K HN 0.766 nan 8.250 nan 0.000 0.484 541 H N 0.983 119.852 119.070 -0.334 0.000 3.136 541 H HA -0.005 4.552 4.556 0.002 0.000 0.313 541 H C 0.036 175.201 175.328 -0.271 0.000 1.103 541 H CA -0.419 55.318 56.048 -0.518 0.000 1.437 541 H CB 1.369 30.484 29.762 -1.077 0.000 2.063 541 H HN 0.509 nan 8.280 nan 0.000 0.495 542 K N 3.022 123.187 120.400 -0.391 0.000 2.077 542 K HA -0.144 4.176 4.320 0.001 0.000 0.213 542 K C 0.443 177.065 176.600 0.037 0.000 1.051 542 K CA 2.352 58.546 56.287 -0.154 0.000 0.929 542 K CB -0.137 32.221 32.500 -0.238 0.000 0.715 542 K HN 0.611 nan 8.250 nan 0.000 0.451 543 N N 0.215 119.061 118.700 0.244 0.000 2.346 543 N HA 0.188 4.929 4.740 0.001 0.000 0.225 543 N C -0.495 175.024 175.510 0.015 0.000 1.144 543 N CA 0.056 53.161 53.050 0.092 0.000 0.837 543 N CB -0.042 38.464 38.487 0.031 0.000 1.069 543 N HN 0.347 nan 8.380 nan 0.000 0.487 544 I N -4.307 116.286 120.570 0.038 0.000 3.095 544 I HA 0.484 4.655 4.170 0.001 0.000 0.310 544 I C -0.991 175.220 176.117 0.158 0.000 1.196 544 I CA -1.241 60.087 61.300 0.048 0.000 0.985 544 I CB 1.509 39.413 38.000 -0.160 0.000 1.250 544 I HN -0.280 nan 8.210 nan 0.000 0.446 545 I N 3.712 124.479 120.570 0.328 0.000 2.396 545 I HA 0.240 4.411 4.170 0.001 0.000 0.289 545 I C -0.207 176.101 176.117 0.318 0.000 1.056 545 I CA 0.181 61.636 61.300 0.259 0.000 1.365 545 I CB -0.181 37.936 38.000 0.195 0.000 1.407 545 I HN 0.596 nan 8.210 nan 0.000 0.509 546 N N 5.489 124.310 118.700 0.202 0.000 2.456 546 N HA 0.309 5.050 4.740 0.001 0.000 0.296 546 N C -0.449 175.157 175.510 0.161 0.000 1.102 546 N CA -0.717 52.453 53.050 0.201 0.000 0.924 546 N CB 2.327 40.908 38.487 0.156 0.000 1.186 546 N HN 0.362 nan 8.380 nan 0.000 0.492 547 L N 1.743 123.051 121.223 0.142 0.000 2.416 547 L HA 0.185 4.526 4.340 0.001 0.000 0.272 547 L C 0.576 177.587 176.870 0.236 0.000 1.161 547 L CA 0.471 55.346 54.840 0.058 0.000 0.845 547 L CB 0.244 42.177 42.059 -0.210 0.000 1.119 547 L HN 0.566 nan 8.230 nan 0.000 0.464 548 L N 4.266 125.621 121.223 0.221 0.000 2.642 548 L HA 0.551 4.892 4.340 0.001 0.000 0.233 548 L C 0.860 177.948 176.870 0.364 0.000 1.077 548 L CA 0.324 55.336 54.840 0.286 0.000 0.879 548 L CB 0.160 42.318 42.059 0.164 0.000 1.151 548 L HN 0.841 nan 8.230 nan 0.000 0.495 549 G N -0.183 108.813 108.800 0.328 0.000 2.321 549 G HA2 0.625 4.586 3.960 0.001 0.000 0.296 549 G HA3 0.625 4.586 3.960 0.001 0.000 0.296 549 G C -2.205 172.810 174.900 0.192 0.000 1.287 549 G CA 0.110 45.414 45.100 0.341 0.000 0.846 549 G HN 0.091 nan 8.290 nan 0.000 0.508 550 A N -1.732 121.198 122.820 0.184 0.000 2.605 550 A HA 0.638 4.959 4.320 0.001 0.000 0.294 550 A C -1.160 176.498 177.584 0.123 0.000 1.062 550 A CA -0.222 51.889 52.037 0.123 0.000 0.682 550 A CB 1.112 20.148 19.000 0.061 0.000 1.278 550 A HN 1.701 nan 8.150 nan 0.000 0.410 551 C N 2.178 121.550 119.300 0.119 0.000 2.291 551 C HA 0.601 5.062 4.460 0.001 0.000 0.322 551 C C 1.501 176.477 174.990 -0.025 0.000 1.205 551 C CA 0.312 59.365 59.018 0.058 0.000 1.495 551 C CB -0.243 27.547 27.740 0.083 0.000 2.127 551 C HN 0.959 nan 8.230 nan 0.000 0.452 552 T N -1.398 113.147 114.554 -0.016 0.000 3.010 552 T HA 0.150 4.501 4.350 0.001 0.000 0.257 552 T C 0.244 174.915 174.700 -0.049 0.000 1.020 552 T CA 0.172 62.250 62.100 -0.037 0.000 0.938 552 T CB 0.208 69.073 68.868 -0.006 0.000 1.049 552 T HN 0.564 nan 8.240 nan 0.000 0.522 553 Q N 1.983 121.756 119.800 -0.046 0.000 2.316 553 Q HA 0.355 4.696 4.340 0.001 0.000 0.264 553 Q C -0.746 175.219 176.000 -0.059 0.000 0.987 553 Q CA -0.206 55.572 55.803 -0.041 0.000 0.852 553 Q CB 1.376 30.104 28.738 -0.017 0.000 1.287 553 Q HN 0.327 nan 8.270 nan 0.000 0.448 554 D N 1.318 121.684 120.400 -0.057 0.000 2.737 554 D HA -0.128 4.513 4.640 0.001 0.000 0.243 554 D C 0.259 176.508 176.300 -0.087 0.000 1.109 554 D CA 1.549 55.514 54.000 -0.057 0.000 0.702 554 D CB -1.134 39.642 40.800 -0.040 0.000 1.068 554 D HN 0.915 nan 8.370 nan 0.000 0.432 555 G N -0.496 108.236 108.800 -0.113 0.000 2.368 555 G HA2 0.302 4.263 3.960 0.001 0.000 0.302 555 G HA3 0.302 4.263 3.960 0.001 0.000 0.302 555 G C -2.908 171.857 174.900 -0.225 0.000 1.329 555 G CA -0.611 44.393 45.100 -0.159 0.000 0.935 555 G HN 0.068 nan 8.290 nan 0.000 0.590 556 P HA 0.326 nan 4.420 nan 0.000 0.266 556 P C -0.071 176.974 177.300 -0.424 0.000 1.193 556 P CA -0.255 62.679 63.100 -0.277 0.000 0.770 556 P CB 0.961 32.545 31.700 -0.194 0.000 0.836 557 L N 3.891 124.997 121.223 -0.195 0.000 2.410 557 L HA 0.163 4.504 4.340 0.001 0.000 0.273 557 L C -0.970 175.940 176.870 0.066 0.000 1.144 557 L CA 0.101 54.877 54.840 -0.107 0.000 0.863 557 L CB -0.916 41.122 42.059 -0.035 0.000 1.140 557 L HN 0.169 nan 8.230 nan 0.000 0.463 558 Y N 4.981 125.270 120.300 -0.017 0.000 2.345 558 Y HA 0.419 4.970 4.550 0.001 0.000 0.331 558 Y C -0.220 175.667 175.900 -0.022 0.000 0.959 558 Y CA -1.310 56.779 58.100 -0.018 0.000 1.204 558 Y CB 1.530 39.985 38.460 -0.009 0.000 1.135 558 Y HN 0.285 nan 8.280 nan 0.000 0.477 559 V N 6.123 126.105 119.914 0.113 0.000 2.353 559 V HA 0.292 4.413 4.120 0.001 0.000 0.264 559 V C 0.303 176.403 176.094 0.011 0.000 1.049 559 V CA -0.571 61.744 62.300 0.024 0.000 0.896 559 V CB 0.201 32.005 31.823 -0.031 0.000 1.025 559 V HN 0.521 nan 8.190 nan 0.000 0.475 560 I N 6.606 127.194 120.570 0.030 0.000 2.325 560 I HA 0.493 4.664 4.170 0.001 0.000 0.291 560 I C 0.270 176.409 176.117 0.037 0.000 1.019 560 I CA -0.191 61.127 61.300 0.030 0.000 1.302 560 I CB 1.238 39.275 38.000 0.061 0.000 1.401 560 I HN 0.558 nan 8.210 nan 0.000 0.485 561 V N 2.276 122.209 119.914 0.031 0.000 3.139 561 V HA 0.567 4.688 4.120 0.001 0.000 0.310 561 V C -0.263 175.880 176.094 0.082 0.000 1.260 561 V CA -0.955 61.377 62.300 0.053 0.000 1.064 561 V CB 1.515 33.354 31.823 0.027 0.000 1.160 561 V HN 0.652 nan 8.190 nan 0.000 0.470 562 E N 0.370 120.629 120.200 0.099 0.000 2.366 562 E HA 0.290 4.640 4.350 0.001 0.000 0.266 562 E C -1.612 175.084 176.600 0.161 0.000 1.051 562 E CA -0.285 56.185 56.400 0.117 0.000 0.884 562 E CB 1.027 30.785 29.700 0.096 0.000 1.006 562 E HN 0.647 nan 8.360 nan 0.000 0.417 563 Y N 1.284 121.593 120.300 0.015 0.000 2.320 563 Y HA 0.429 4.980 4.550 0.001 0.000 0.334 563 Y C -0.792 175.114 175.900 0.010 0.000 1.055 563 Y CA -1.556 56.549 58.100 0.008 0.000 1.143 563 Y CB 1.015 39.478 38.460 0.005 0.000 1.193 563 Y HN 0.457 nan 8.280 nan 0.000 0.477 564 A N 4.419 127.053 122.820 -0.309 0.000 2.511 564 A HA 0.388 4.709 4.320 0.001 0.000 0.340 564 A C 0.788 177.974 177.584 -0.665 0.000 1.396 564 A CA 0.009 51.812 52.037 -0.390 0.000 0.887 564 A CB -0.422 18.493 19.000 -0.142 0.000 1.145 564 A HN 0.939 nan 8.150 nan 0.000 0.497 565 S N 1.709 116.864 115.700 -0.909 0.000 2.507 565 S HA -0.076 4.395 4.470 0.001 0.000 0.235 565 S C 0.846 175.330 174.600 -0.192 0.000 0.988 565 S CA 1.104 58.916 58.200 -0.647 0.000 0.944 565 S CB -0.270 62.678 63.200 -0.419 0.000 0.762 565 S HN 0.636 nan 8.310 nan 0.000 0.526 566 K N 1.506 121.829 120.400 -0.129 0.000 2.593 566 K HA 0.412 4.733 4.320 0.001 0.000 0.208 566 K C 0.970 177.607 176.600 0.061 0.000 1.051 566 K CA 0.093 56.393 56.287 0.022 0.000 1.111 566 K CB 0.409 32.980 32.500 0.118 0.000 0.849 566 K HN 0.445 nan 8.250 nan 0.000 0.479 567 G N 2.643 111.452 108.800 0.014 0.000 2.697 567 G HA2 -0.336 3.625 3.960 0.001 0.000 0.240 567 G HA3 -0.336 3.625 3.960 0.001 0.000 0.240 567 G C -0.375 174.541 174.900 0.027 0.000 1.346 567 G CA -0.177 44.947 45.100 0.039 0.000 0.887 567 G HN 0.577 nan 8.290 nan 0.000 0.569 568 N N -0.929 117.795 118.700 0.040 0.000 2.408 568 N HA 0.481 5.222 4.740 0.001 0.000 0.260 568 N C 1.404 176.948 175.510 0.057 0.000 1.242 568 N CA 0.004 53.070 53.050 0.027 0.000 0.959 568 N CB 0.724 39.225 38.487 0.023 0.000 1.201 568 N HN 1.011 nan 8.380 nan 0.000 0.511 569 L N 0.078 121.317 121.223 0.028 0.000 2.043 569 L HA -0.111 4.230 4.340 0.001 0.000 0.212 569 L C 2.488 179.436 176.870 0.130 0.000 1.075 569 L CA 1.821 56.694 54.840 0.054 0.000 0.752 569 L CB -0.804 41.262 42.059 0.012 0.000 0.891 569 L HN 0.805 nan 8.230 nan 0.000 0.432 570 R N -0.436 120.125 120.500 0.103 0.000 2.080 570 R HA -0.192 4.149 4.340 0.001 0.000 0.236 570 R C 2.181 178.543 176.300 0.104 0.000 1.137 570 R CA 2.056 58.222 56.100 0.110 0.000 0.943 570 R CB -0.289 30.079 30.300 0.114 0.000 0.846 570 R HN 0.564 nan 8.270 nan 0.000 0.431 571 E N -0.687 119.573 120.200 0.101 0.000 2.038 571 E HA -0.288 4.063 4.350 0.001 0.000 0.195 571 E C 1.890 178.545 176.600 0.091 0.000 1.000 571 E CA 1.661 58.112 56.400 0.085 0.000 0.803 571 E CB -0.445 29.303 29.700 0.079 0.000 0.750 571 E HN 0.419 nan 8.360 nan 0.000 0.448 572 Y N 1.735 122.036 120.300 0.001 0.000 2.102 572 Y HA -0.280 4.271 4.550 0.002 0.000 0.280 572 Y C 2.041 177.935 175.900 -0.010 0.000 1.178 572 Y CA 1.594 59.690 58.100 -0.007 0.000 1.146 572 Y CB -0.226 38.226 38.460 -0.014 0.000 0.968 572 Y HN -0.037 nan 8.280 nan 0.000 0.504 573 L N -0.328 120.946 121.223 0.085 0.000 1.988 573 L HA -0.278 4.063 4.340 0.001 0.000 0.207 573 L C 2.571 179.406 176.870 -0.058 0.000 1.071 573 L CA 1.846 56.685 54.840 -0.002 0.000 0.744 573 L CB -0.783 41.304 42.059 0.048 0.000 0.893 573 L HN 0.286 nan 8.230 nan 0.000 0.433 574 Q N -0.236 119.554 119.800 -0.016 0.000 2.152 574 Q HA -0.220 4.121 4.340 0.001 0.000 0.206 574 Q C 2.178 178.152 176.000 -0.044 0.000 0.985 574 Q CA 1.633 57.425 55.803 -0.018 0.000 0.863 574 Q CB -0.303 28.442 28.738 0.012 0.000 0.904 574 Q HN 0.558 nan 8.270 nan 0.000 0.422 575 A N 0.816 123.594 122.820 -0.070 0.000 2.209 575 A HA -0.079 4.241 4.320 0.001 0.000 0.212 575 A C 1.333 178.844 177.584 -0.123 0.000 1.158 575 A CA 0.635 52.621 52.037 -0.086 0.000 0.742 575 A CB 0.015 18.958 19.000 -0.095 0.000 0.790 575 A HN 0.160 nan 8.150 nan 0.000 0.472 576 R N -0.477 119.929 120.500 -0.156 0.000 2.652 576 R HA 0.217 4.558 4.340 0.001 0.000 0.372 576 R C -0.354 175.895 176.300 -0.087 0.000 1.104 576 R CA -0.250 55.756 56.100 -0.155 0.000 1.072 576 R CB 0.475 30.611 30.300 -0.274 0.000 1.367 576 R HN 0.297 nan 8.270 nan 0.000 0.577 577 R N 1.792 122.258 120.500 -0.057 0.000 2.459 577 R HA 0.270 4.611 4.340 0.001 0.000 0.281 577 R C -2.051 174.241 176.300 -0.013 0.000 1.050 577 R CA -1.469 54.613 56.100 -0.030 0.000 1.055 577 R CB 0.602 30.887 30.300 -0.025 0.000 1.045 577 R HN 0.005 nan 8.270 nan 0.000 0.495 578 P HA 0.245 nan 4.420 nan 0.000 0.278 578 P C -2.343 174.959 177.300 0.004 0.000 1.258 578 P CA -1.117 61.991 63.100 0.013 0.000 0.811 578 P CB 0.243 31.962 31.700 0.031 0.000 1.063 594 Q N -0.927 118.885 119.800 0.020 0.000 2.873 594 Q HA 0.857 5.198 4.340 0.001 0.000 0.297 594 Q C -0.746 175.189 176.000 -0.109 0.000 1.064 594 Q CA -1.076 54.725 55.803 -0.003 0.000 0.816 594 Q CB 2.434 31.268 28.738 0.160 0.000 1.481 594 Q HN 0.552 nan 8.270 nan 0.000 0.488 595 L N 1.232 122.348 121.223 -0.179 0.000 2.372 595 L HA 0.385 4.726 4.340 0.001 0.000 0.274 595 L C -0.117 176.532 176.870 -0.368 0.000 0.988 595 L CA -0.712 54.001 54.840 -0.212 0.000 0.833 595 L CB 1.932 43.934 42.059 -0.095 0.000 1.236 595 L HN 0.694 nan 8.230 nan 0.000 0.410 596 S N 0.699 116.117 115.700 -0.469 0.000 2.596 596 S HA 0.028 4.498 4.470 0.001 0.000 0.260 596 S C 1.291 175.783 174.600 -0.180 0.000 1.336 596 S CA 0.102 58.011 58.200 -0.486 0.000 0.993 596 S CB 1.478 64.469 63.200 -0.349 0.000 0.923 596 S HN 0.636 nan 8.310 nan 0.000 0.567 597 S N 0.332 115.975 115.700 -0.095 0.000 2.399 597 S HA -0.139 4.332 4.470 0.001 0.000 0.231 597 S C 1.788 176.411 174.600 0.037 0.000 1.022 597 S CA 1.510 59.711 58.200 0.001 0.000 0.983 597 S CB -0.605 62.597 63.200 0.004 0.000 0.803 597 S HN 0.779 nan 8.310 nan 0.000 0.480 598 K N 0.397 120.797 120.400 0.001 0.000 2.062 598 K HA -0.102 4.219 4.320 0.001 0.000 0.205 598 K C 1.467 178.087 176.600 0.033 0.000 1.051 598 K CA 1.559 57.857 56.287 0.020 0.000 0.941 598 K CB -0.276 32.222 32.500 -0.003 0.000 0.719 598 K HN 0.285 nan 8.250 nan 0.000 0.440 599 D N 1.200 121.601 120.400 0.002 0.000 2.158 599 D HA -0.200 4.441 4.640 0.001 0.000 0.197 599 D C 1.923 178.252 176.300 0.048 0.000 0.995 599 D CA 1.087 55.098 54.000 0.018 0.000 0.846 599 D CB -0.108 40.686 40.800 -0.011 0.000 0.941 599 D HN 0.270 nan 8.370 nan 0.000 0.456 600 L N 0.103 121.364 121.223 0.063 0.000 2.072 600 L HA -0.103 4.238 4.340 0.001 0.000 0.205 600 L C 2.545 179.458 176.870 0.071 0.000 1.079 600 L CA 0.567 55.433 54.840 0.044 0.000 0.752 600 L CB -0.448 41.682 42.059 0.119 0.000 0.906 600 L HN -0.050 nan 8.230 nan 0.000 0.436 601 V N -0.110 119.926 119.914 0.202 0.000 2.358 601 V HA -0.233 3.888 4.120 0.001 0.000 0.246 601 V C 2.761 178.966 176.094 0.185 0.000 1.047 601 V CA 1.932 64.378 62.300 0.244 0.000 1.035 601 V CB -0.559 31.391 31.823 0.211 0.000 0.658 601 V HN 0.605 nan 8.190 nan 0.000 0.452 602 S N -0.789 114.991 115.700 0.133 0.000 2.423 602 S HA -0.243 4.228 4.470 0.001 0.000 0.231 602 S C 2.042 176.763 174.600 0.201 0.000 1.014 602 S CA 1.511 59.806 58.200 0.157 0.000 0.965 602 S CB -0.964 62.286 63.200 0.082 0.000 0.785 602 S HN 0.616 nan 8.310 nan 0.000 0.495 603 C N 1.737 121.106 119.300 0.115 0.000 2.446 603 C HA 0.285 4.746 4.460 0.001 0.000 0.277 603 C C 3.077 178.117 174.990 0.083 0.000 1.275 603 C CA 0.839 59.895 59.018 0.063 0.000 1.727 603 C CB -1.723 26.022 27.740 0.007 0.000 2.010 603 C HN 0.716 nan 8.230 nan 0.000 0.486 604 A N -1.522 121.357 122.820 0.098 0.000 2.066 604 A HA -0.052 4.268 4.320 0.001 0.000 0.218 604 A C 1.924 179.705 177.584 0.329 0.000 1.157 604 A CA 1.401 53.533 52.037 0.158 0.000 0.670 604 A CB -0.930 18.128 19.000 0.097 0.000 0.804 604 A HN 0.810 nan 8.150 nan 0.000 0.453 605 Y N 0.746 121.142 120.300 0.161 0.000 2.133 605 Y HA -0.223 4.328 4.550 0.002 0.000 0.287 605 Y C 2.421 178.390 175.900 0.115 0.000 1.134 605 Y CA 2.220 60.404 58.100 0.141 0.000 1.133 605 Y CB -0.536 37.981 38.460 0.095 0.000 0.987 605 Y HN 0.438 nan 8.280 nan 0.000 0.502 606 Q N -0.647 119.139 119.800 -0.022 0.000 2.061 606 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 606 Q C 2.349 178.295 176.000 -0.090 0.000 0.984 606 Q CA 2.108 57.841 55.803 -0.118 0.000 0.846 606 Q CB -0.516 28.226 28.738 0.007 0.000 0.902 606 Q HN 0.389 nan 8.270 nan 0.000 0.421 607 V N 1.065 120.998 119.914 0.031 0.000 2.392 607 V HA -0.299 3.821 4.120 0.001 0.000 0.249 607 V C 2.221 178.330 176.094 0.026 0.000 1.059 607 V CA 1.879 64.227 62.300 0.080 0.000 1.051 607 V CB -0.863 31.092 31.823 0.220 0.000 0.658 607 V HN 0.427 nan 8.190 nan 0.000 0.455 608 A N -0.546 122.293 122.820 0.031 0.000 1.968 608 A HA -0.159 4.162 4.320 0.001 0.000 0.217 608 A C 2.349 179.782 177.584 -0.252 0.000 1.169 608 A CA 1.358 53.289 52.037 -0.176 0.000 0.638 608 A CB -0.382 18.506 19.000 -0.186 0.000 0.812 608 A HN 0.513 nan 8.150 nan 0.000 0.446 609 R N -0.804 119.512 120.500 -0.307 0.000 2.061 609 R HA -0.089 4.252 4.340 0.001 0.000 0.230 609 R C 2.473 178.552 176.300 -0.369 0.000 1.140 609 R CA 1.246 57.166 56.100 -0.301 0.000 0.940 609 R CB -0.842 29.292 30.300 -0.276 0.000 0.839 609 R HN 0.498 nan 8.270 nan 0.000 0.429 610 G N 1.005 109.589 108.800 -0.360 0.000 2.503 610 G HA2 -0.276 3.685 3.960 0.001 0.000 0.221 610 G HA3 -0.276 3.685 3.960 0.001 0.000 0.221 610 G C 1.404 176.066 174.900 -0.397 0.000 1.131 610 G CA 0.783 45.626 45.100 -0.429 0.000 0.756 610 G HN 0.109 nan 8.290 nan 0.000 0.572 611 M N 0.919 120.254 119.600 -0.440 0.000 2.319 611 M HA 0.014 4.495 4.480 0.001 0.000 0.265 611 M C 2.585 178.429 176.300 -0.760 0.000 1.068 611 M CA 1.511 56.386 55.300 -0.709 0.000 1.118 611 M CB -0.544 31.350 32.600 -1.177 0.000 1.395 611 M HN 0.690 nan 8.290 nan 0.000 0.435 612 E N -1.132 118.778 120.200 -0.484 0.000 2.170 612 E HA -0.191 4.160 4.350 0.001 0.000 0.191 612 E C 2.013 178.488 176.600 -0.208 0.000 0.981 612 E CA 0.709 56.959 56.400 -0.250 0.000 0.830 612 E CB -0.819 28.834 29.700 -0.078 0.000 0.775 612 E HN 0.414 nan 8.360 nan 0.000 0.470 613 Y N 2.170 122.246 120.300 -0.375 0.000 2.097 613 Y HA -0.179 4.372 4.550 0.002 0.000 0.282 613 Y C 1.958 177.689 175.900 -0.283 0.000 1.152 613 Y CA 1.804 59.700 58.100 -0.340 0.000 1.136 613 Y CB -0.321 37.770 38.460 -0.615 0.000 0.975 613 Y HN -0.010 nan 8.280 nan 0.000 0.498 614 L N -0.176 120.822 121.223 -0.375 0.000 2.012 614 L HA -0.263 4.078 4.340 0.001 0.000 0.210 614 L C 2.809 179.520 176.870 -0.264 0.000 1.073 614 L CA 1.311 55.925 54.840 -0.377 0.000 0.748 614 L CB -1.145 40.750 42.059 -0.273 0.000 0.891 614 L HN 0.369 nan 8.230 nan 0.000 0.431 615 A N 0.196 122.872 122.820 -0.239 0.000 1.908 615 A HA -0.253 4.068 4.320 0.001 0.000 0.218 615 A C 2.536 179.950 177.584 -0.284 0.000 1.181 615 A CA 2.179 54.084 52.037 -0.220 0.000 0.627 615 A CB -0.758 18.059 19.000 -0.305 0.000 0.818 615 A HN 0.549 nan 8.150 nan 0.000 0.445 616 S N -0.859 114.673 115.700 -0.281 0.000 2.402 616 S HA -0.085 4.386 4.470 0.001 0.000 0.229 616 S C 1.467 175.928 174.600 -0.230 0.000 1.021 616 S CA 1.552 59.611 58.200 -0.235 0.000 0.974 616 S CB -0.222 62.856 63.200 -0.204 0.000 0.800 616 S HN 0.308 nan 8.310 nan 0.000 0.484 617 K N 1.248 121.452 120.400 -0.326 0.000 2.551 617 K HA 0.278 4.599 4.320 0.001 0.000 0.204 617 K C 0.373 176.901 176.600 -0.119 0.000 1.033 617 K CA -0.068 56.057 56.287 -0.270 0.000 1.187 617 K CB -0.200 32.046 32.500 -0.424 0.000 0.900 617 K HN 0.236 nan 8.250 nan 0.000 0.499 618 K N -2.298 118.080 120.400 -0.037 0.000 3.547 618 K HA -0.235 4.086 4.320 0.001 0.000 0.309 618 K C 0.070 176.729 176.600 0.099 0.000 1.324 618 K CA 0.955 57.288 56.287 0.077 0.000 0.988 618 K CB -2.849 29.667 32.500 0.026 0.000 1.261 618 K HN 0.420 nan 8.250 nan 0.000 0.444 619 C N 2.080 121.412 119.300 0.054 0.000 2.585 619 C HA 0.453 4.914 4.460 0.001 0.000 0.406 619 C C 0.861 175.903 174.990 0.087 0.000 1.312 619 C CA -0.574 58.467 59.018 0.038 0.000 1.924 619 C CB -0.646 27.087 27.740 -0.013 0.000 2.578 619 C HN 0.281 nan 8.230 nan 0.000 0.580 620 I N 7.566 128.139 120.570 0.006 0.000 2.354 620 I HA 0.206 4.377 4.170 0.001 0.000 0.286 620 I C 1.343 177.493 176.117 0.056 0.000 1.007 620 I CA -0.442 60.856 61.300 -0.003 0.000 1.167 620 I CB 0.903 38.839 38.000 -0.108 0.000 1.320 620 I HN 0.837 nan 8.210 nan 0.000 0.458 621 H N 7.176 126.289 119.070 0.073 0.000 2.321 621 H HA -0.065 4.492 4.556 0.001 0.000 0.300 621 H C 1.118 176.483 175.328 0.061 0.000 1.087 621 H CA 1.988 58.086 56.048 0.083 0.000 1.319 621 H CB 0.436 30.262 29.762 0.105 0.000 1.379 621 H HN 0.594 nan 8.280 nan 0.000 0.501 622 R N -0.707 119.986 120.500 0.323 0.000 3.922 622 R HA -0.214 4.126 4.340 0.001 0.000 0.447 622 R C -0.536 175.964 176.300 0.333 0.000 1.035 622 R CA 1.268 57.534 56.100 0.277 0.000 1.289 622 R CB -1.531 28.670 30.300 -0.165 0.000 1.906 622 R HN 0.409 nan 8.270 nan 0.000 0.540 623 D N -0.081 120.592 120.400 0.456 0.000 3.250 623 D HA 0.178 4.819 4.640 0.001 0.000 0.252 623 D C -1.533 174.764 176.300 -0.003 0.000 1.342 623 D CA -0.407 53.743 54.000 0.250 0.000 0.807 623 D CB 0.455 41.357 40.800 0.171 0.000 1.449 623 D HN 0.039 nan 8.370 nan 0.000 0.610 624 L N 1.898 123.074 121.223 -0.080 0.000 2.292 624 L HA 0.915 5.256 4.340 0.001 0.000 0.284 624 L C -0.744 176.062 176.870 -0.107 0.000 1.065 624 L CA -0.028 54.663 54.840 -0.248 0.000 0.806 624 L CB 0.984 43.025 42.059 -0.031 0.000 1.175 624 L HN 0.369 nan 8.230 nan 0.000 0.431 625 A N 3.614 126.325 122.820 -0.182 0.000 2.590 625 A HA 0.618 4.939 4.320 0.001 0.000 0.294 625 A C 0.498 178.041 177.584 -0.068 0.000 1.046 625 A CA -0.144 51.779 52.037 -0.189 0.000 0.684 625 A CB 0.093 18.472 19.000 -1.034 0.000 1.279 625 A HN 1.205 nan 8.150 nan 0.000 0.415 626 A N 1.200 124.073 122.820 0.089 0.000 1.971 626 A HA -0.257 4.064 4.320 0.001 0.000 0.222 626 A C 1.977 179.567 177.584 0.010 0.000 1.182 626 A CA 2.498 54.575 52.037 0.067 0.000 0.649 626 A CB -0.719 18.360 19.000 0.131 0.000 0.818 626 A HN 1.270 nan 8.150 nan 0.000 0.458 627 R N -0.884 119.592 120.500 -0.039 0.000 2.148 627 R HA -0.028 4.313 4.340 0.001 0.000 0.227 627 R C 0.399 176.667 176.300 -0.053 0.000 1.103 627 R CA 1.458 57.529 56.100 -0.048 0.000 0.983 627 R CB -0.489 29.753 30.300 -0.096 0.000 0.874 627 R HN 0.390 nan 8.270 nan 0.000 0.451 628 N N 0.936 119.589 118.700 -0.080 0.000 2.327 628 N HA 0.125 4.866 4.740 0.001 0.000 0.231 628 N C -1.134 174.375 175.510 -0.002 0.000 1.130 628 N CA 0.119 53.148 53.050 -0.035 0.000 0.845 628 N CB 1.403 39.861 38.487 -0.048 0.000 1.073 628 N HN -0.013 nan 8.380 nan 0.000 0.496 629 V N 1.858 121.768 119.914 -0.007 0.000 2.482 629 V HA 0.399 4.519 4.120 0.001 0.000 0.295 629 V C -0.134 175.952 176.094 -0.014 0.000 1.026 629 V CA -0.685 61.616 62.300 0.001 0.000 0.856 629 V CB 2.294 34.114 31.823 -0.004 0.000 1.001 629 V HN 0.017 nan 8.190 nan 0.000 0.424 630 L N 4.775 125.989 121.223 -0.015 0.000 2.344 630 L HA 0.747 5.087 4.340 0.001 0.000 0.272 630 L C -0.569 176.242 176.870 -0.098 0.000 1.035 630 L CA -1.016 53.798 54.840 -0.042 0.000 0.807 630 L CB 2.095 44.142 42.059 -0.019 0.000 1.237 630 L HN 0.312 nan 8.230 nan 0.000 0.442 631 V N -0.113 119.711 119.914 -0.150 0.000 2.513 631 V HA 0.447 4.568 4.120 0.001 0.000 0.299 631 V C 0.366 176.346 176.094 -0.190 0.000 1.035 631 V CA -0.610 61.543 62.300 -0.246 0.000 0.889 631 V CB 1.746 33.272 31.823 -0.497 0.000 0.988 631 V HN 0.940 nan 8.190 nan 0.000 0.440 632 T N 0.071 114.522 114.554 -0.171 0.000 2.897 632 T HA 0.348 4.699 4.350 0.001 0.000 0.278 632 T C 0.911 175.538 174.700 -0.122 0.000 0.981 632 T CA -0.243 61.762 62.100 -0.158 0.000 0.973 632 T CB 1.378 70.179 68.868 -0.112 0.000 1.092 632 T HN 0.580 nan 8.240 nan 0.000 0.543 633 E N 0.075 120.203 120.200 -0.119 0.000 2.333 633 E HA -0.135 4.216 4.350 0.001 0.000 0.200 633 E C 0.613 177.198 176.600 -0.024 0.000 1.010 633 E CA 1.331 57.695 56.400 -0.061 0.000 0.841 633 E CB -0.457 29.213 29.700 -0.051 0.000 0.757 633 E HN 0.655 nan 8.360 nan 0.000 0.508 634 D N -0.093 120.285 120.400 -0.036 0.000 2.388 634 D HA 0.095 4.736 4.640 0.001 0.000 0.221 634 D C -0.409 175.875 176.300 -0.026 0.000 1.133 634 D CA -0.038 53.951 54.000 -0.018 0.000 0.831 634 D CB -0.040 40.750 40.800 -0.017 0.000 0.962 634 D HN 0.094 nan 8.370 nan 0.000 0.502 635 N N 0.103 118.771 118.700 -0.053 0.000 2.740 635 N HA -0.144 4.597 4.740 0.001 0.000 0.248 635 N C -0.742 174.695 175.510 -0.121 0.000 1.062 635 N CA 0.329 53.313 53.050 -0.109 0.000 0.704 635 N CB -1.390 37.092 38.487 -0.008 0.000 0.968 635 N HN 0.100 nan 8.380 nan 0.000 0.547 636 V N 1.324 121.172 119.914 -0.110 0.000 2.394 636 V HA 0.322 4.442 4.120 0.001 0.000 0.282 636 V C 0.891 176.923 176.094 -0.104 0.000 1.031 636 V CA -0.608 61.645 62.300 -0.078 0.000 0.881 636 V CB 1.686 33.481 31.823 -0.046 0.000 0.982 636 V HN 0.100 nan 8.190 nan 0.000 0.451 637 M N 5.158 124.708 119.600 -0.083 0.000 2.194 637 M HA 0.329 4.810 4.480 0.001 0.000 0.347 637 M C -0.124 176.154 176.300 -0.037 0.000 1.439 637 M CA 0.381 55.634 55.300 -0.078 0.000 1.131 637 M CB -0.344 32.225 32.600 -0.051 0.000 1.733 637 M HN 0.517 nan 8.290 nan 0.000 0.467 638 K N 4.350 124.734 120.400 -0.027 0.000 2.483 638 K HA 0.561 4.882 4.320 0.001 0.000 0.256 638 K C -0.512 176.123 176.600 0.059 0.000 0.961 638 K CA -0.508 55.791 56.287 0.020 0.000 0.873 638 K CB 1.856 34.374 32.500 0.030 0.000 1.107 638 K HN 0.604 nan 8.250 nan 0.000 0.432 639 I N 2.557 123.176 120.570 0.082 0.000 2.692 639 I HA 0.074 4.245 4.170 0.001 0.000 0.284 639 I C 0.480 176.791 176.117 0.324 0.000 1.159 639 I CA 0.126 61.518 61.300 0.155 0.000 1.423 639 I CB 0.816 38.893 38.000 0.128 0.000 1.380 639 I HN 0.623 nan 8.210 nan 0.000 0.580 640 A N 3.847 126.835 122.820 0.281 0.000 2.386 640 A HA 0.523 4.844 4.320 0.001 0.000 0.308 640 A C -0.208 177.481 177.584 0.175 0.000 1.128 640 A CA -0.516 51.639 52.037 0.197 0.000 0.789 640 A CB 0.952 19.996 19.000 0.073 0.000 1.325 640 A HN 0.830 nan 8.150 nan 0.000 0.437 641 D N -0.537 119.764 120.400 -0.165 0.000 2.708 641 D HA -0.200 4.441 4.640 0.001 0.000 0.236 641 D C 0.197 176.257 176.300 -0.400 0.000 1.146 641 D CA 1.678 55.514 54.000 -0.274 0.000 0.662 641 D CB -1.599 39.136 40.800 -0.109 0.000 1.059 641 D HN 0.700 nan 8.370 nan 0.000 0.428 642 F N -1.477 118.341 119.950 -0.219 0.000 2.743 642 F HA 0.357 4.884 4.527 0.001 0.000 0.297 642 F C 1.769 177.415 175.800 -0.257 0.000 1.131 642 F CA 0.142 57.922 58.000 -0.367 0.000 1.426 642 F CB -0.044 38.910 39.000 -0.077 0.000 1.116 642 F HN 0.009 nan 8.300 nan 0.000 0.583 643 G N 2.635 111.208 108.800 -0.379 0.000 4.420 643 G HA2 0.545 4.506 3.960 0.001 0.000 0.299 643 G HA3 0.545 4.506 3.960 0.001 0.000 0.299 643 G C -0.458 174.321 174.900 -0.202 0.000 1.343 643 G CA -0.308 44.689 45.100 -0.172 0.000 1.272 643 G HN 0.227 nan 8.290 nan 0.000 0.610 644 L N -0.738 120.361 121.223 -0.207 0.000 2.230 644 L HA 0.990 5.330 4.340 0.001 0.000 0.255 644 L C 0.044 176.822 176.870 -0.154 0.000 1.039 644 L CA -1.355 53.379 54.840 -0.177 0.000 0.846 644 L CB 2.005 43.951 42.059 -0.189 0.000 1.419 644 L HN 0.190 nan 8.230 nan 0.000 0.435 645 A N 0.544 123.282 122.820 -0.136 0.000 2.564 645 A HA 0.928 5.248 4.320 0.001 0.000 0.291 645 A C -1.438 176.075 177.584 -0.118 0.000 1.102 645 A CA -0.448 51.509 52.037 -0.134 0.000 0.660 645 A CB 2.366 21.300 19.000 -0.111 0.000 1.283 645 A HN 0.851 nan 8.150 nan 0.000 0.430 660 G N 0.305 109.114 108.800 0.016 0.000 2.509 660 G HA2 -0.145 3.816 3.960 0.001 0.000 0.218 660 G HA3 -0.145 3.816 3.960 0.001 0.000 0.218 660 G C 1.135 176.045 174.900 0.017 0.000 1.124 660 G CA 0.580 45.687 45.100 0.012 0.000 0.776 660 G HN 0.149 nan 8.290 nan 0.000 0.547 661 R N -0.849 119.661 120.500 0.017 0.000 2.563 661 R HA 0.305 4.645 4.340 0.001 0.000 0.443 661 R C -0.211 176.144 176.300 0.093 0.000 0.956 661 R CA -0.377 55.742 56.100 0.030 0.000 1.141 661 R CB 0.337 30.620 30.300 -0.027 0.000 1.553 661 R HN 0.209 nan 8.270 nan 0.000 0.577 662 L N -0.212 121.081 121.223 0.115 0.000 3.472 662 L HA -0.151 4.190 4.340 0.001 0.000 0.485 662 L C -1.831 175.226 176.870 0.311 0.000 1.312 662 L CA -0.517 54.438 54.840 0.191 0.000 0.869 662 L CB -1.062 41.128 42.059 0.219 0.000 1.687 662 L HN 0.016 nan 8.230 nan 0.000 0.853 663 P HA -0.152 nan 4.420 nan 0.000 0.216 663 P C 1.828 179.359 177.300 0.385 0.000 1.150 663 P CA 1.438 64.671 63.100 0.222 0.000 0.837 663 P CB 0.238 31.986 31.700 0.081 0.000 0.786 664 V N 0.381 120.421 119.914 0.210 0.000 2.418 664 V HA -0.328 3.793 4.120 0.001 0.000 0.258 664 V C 1.955 178.074 176.094 0.042 0.000 1.088 664 V CA 1.910 64.253 62.300 0.072 0.000 1.091 664 V CB -1.227 30.593 31.823 -0.005 0.000 0.669 664 V HN 0.280 nan 8.190 nan 0.000 0.461 665 K N -1.591 118.900 120.400 0.151 0.000 2.515 665 K HA -0.107 4.214 4.320 0.001 0.000 0.196 665 K C 1.505 178.051 176.600 -0.090 0.000 1.038 665 K CA 0.913 57.142 56.287 -0.097 0.000 0.967 665 K CB -0.086 32.254 32.500 -0.267 0.000 0.780 665 K HN 0.626 nan 8.250 nan 0.000 0.483 666 W N 0.224 121.583 121.300 0.099 0.000 3.008 666 W HA 0.256 4.916 4.660 0.001 0.000 0.355 666 W C 0.042 176.669 176.519 0.179 0.000 1.095 666 W CA -0.442 57.020 57.345 0.194 0.000 1.738 666 W CB 0.327 29.890 29.460 0.171 0.000 1.091 666 W HN -0.034 nan 8.180 nan 0.000 0.574 667 M N 0.765 120.475 119.600 0.184 0.000 2.216 667 M HA 0.405 4.886 4.480 0.001 0.000 0.356 667 M C 0.640 176.639 176.300 -0.502 0.000 1.205 667 M CA -0.172 55.066 55.300 -0.103 0.000 1.122 667 M CB 1.220 33.700 32.600 -0.198 0.000 1.571 667 M HN -0.266 nan 8.290 nan 0.000 0.464 668 A N 4.619 126.960 122.820 -0.798 0.000 2.327 668 A HA 0.355 4.676 4.320 0.001 0.000 0.255 668 A C -1.867 175.044 177.584 -1.122 0.000 1.099 668 A CA -1.215 49.864 52.037 -1.597 0.000 0.801 668 A CB -0.402 17.964 19.000 -1.058 0.000 1.062 668 A HN 0.609 nan 8.150 nan 0.000 0.496 669 P HA -0.224 nan 4.420 nan 0.000 0.212 669 P C 1.394 178.409 177.300 -0.475 0.000 1.178 669 P CA 1.771 64.449 63.100 -0.703 0.000 0.915 669 P CB -0.057 31.441 31.700 -0.336 0.000 0.788 670 E N 0.322 120.338 120.200 -0.305 0.000 2.209 670 E HA -0.202 4.149 4.350 0.001 0.000 0.196 670 E C 1.779 178.203 176.600 -0.293 0.000 0.993 670 E CA 2.003 58.294 56.400 -0.182 0.000 0.819 670 E CB -1.208 28.409 29.700 -0.137 0.000 0.745 670 E HN 0.202 nan 8.360 nan 0.000 0.477 671 A N 0.888 123.416 122.820 -0.486 0.000 2.021 671 A HA 0.076 4.396 4.320 0.001 0.000 0.216 671 A C 2.154 179.412 177.584 -0.543 0.000 1.163 671 A CA 0.836 52.472 52.037 -0.668 0.000 0.676 671 A CB -0.327 18.117 19.000 -0.926 0.000 0.818 671 A HN 0.263 nan 8.150 nan 0.000 0.453 672 L N -1.790 119.067 121.223 -0.611 0.000 2.127 672 L HA 0.174 4.514 4.340 0.001 0.000 0.203 672 L C 1.771 178.326 176.870 -0.526 0.000 1.080 672 L CA 1.871 56.303 54.840 -0.680 0.000 0.768 672 L CB -0.607 40.790 42.059 -1.103 0.000 0.924 672 L HN 0.311 nan 8.230 nan 0.000 0.444 673 F N -0.552 119.275 119.950 -0.205 0.000 2.473 673 F HA 0.122 4.649 4.527 0.001 0.000 0.294 673 F C 1.378 177.139 175.800 -0.065 0.000 1.103 673 F CA 0.357 58.296 58.000 -0.102 0.000 1.442 673 F CB -0.188 38.755 39.000 -0.094 0.000 1.097 673 F HN 0.147 nan 8.300 nan 0.000 0.547 674 D N -0.549 119.881 120.400 0.052 0.000 2.582 674 D HA 0.134 4.775 4.640 0.001 0.000 0.246 674 D C -0.046 176.256 176.300 0.004 0.000 1.334 674 D CA -0.047 53.974 54.000 0.035 0.000 0.805 674 D CB 0.350 41.169 40.800 0.032 0.000 1.087 674 D HN -0.057 nan 8.370 nan 0.000 0.499 675 R N 0.669 121.152 120.500 -0.030 0.000 3.405 675 R HA -0.171 4.170 4.340 0.001 0.000 0.258 675 R C -0.254 176.084 176.300 0.063 0.000 1.030 675 R CA 0.515 56.650 56.100 0.059 0.000 0.691 675 R CB -2.393 28.009 30.300 0.170 0.000 1.093 675 R HN 0.365 nan 8.270 nan 0.000 0.448 676 I N 1.515 122.008 120.570 -0.127 0.000 2.310 676 I HA 0.177 4.348 4.170 0.001 0.000 0.287 676 I C -0.147 175.874 176.117 -0.160 0.000 1.073 676 I CA -0.702 60.562 61.300 -0.059 0.000 1.216 676 I CB 0.347 38.310 38.000 -0.061 0.000 1.415 676 I HN 0.022 nan 8.210 nan 0.000 0.480 677 Y N 4.689 124.969 120.300 -0.033 0.000 2.320 677 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 677 Y C 0.904 176.779 175.900 -0.042 0.000 1.055 677 Y CA -0.506 57.577 58.100 -0.027 0.000 1.143 677 Y CB 1.584 40.031 38.460 -0.021 0.000 1.193 677 Y HN 0.530 nan 8.280 nan 0.000 0.477 678 T N -2.798 111.808 114.554 0.086 0.000 2.647 678 T HA 0.269 4.620 4.350 0.001 0.000 0.295 678 T C 0.448 175.173 174.700 0.042 0.000 1.126 678 T CA -0.755 61.347 62.100 0.005 0.000 1.040 678 T CB 1.178 70.066 68.868 0.034 0.000 1.472 678 T HN 0.618 nan 8.240 nan 0.000 0.500 679 H N 0.619 119.780 119.070 0.153 0.000 2.428 679 H HA -0.017 4.540 4.556 0.002 0.000 0.296 679 H C 2.396 177.852 175.328 0.214 0.000 1.062 679 H CA 1.987 58.168 56.048 0.221 0.000 1.350 679 H CB 0.099 29.973 29.762 0.187 0.000 1.403 679 H HN 0.711 nan 8.280 nan 0.000 0.533 680 Q N 0.697 120.639 119.800 0.236 0.000 2.172 680 Q HA -0.079 4.262 4.340 0.001 0.000 0.200 680 Q C 2.259 178.368 176.000 0.181 0.000 0.964 680 Q CA 1.634 57.524 55.803 0.145 0.000 0.855 680 Q CB -0.336 28.464 28.738 0.103 0.000 0.918 680 Q HN 0.345 nan 8.270 nan 0.000 0.444 681 S N 0.853 116.648 115.700 0.159 0.000 2.428 681 S HA -0.120 4.351 4.470 0.001 0.000 0.230 681 S C 1.201 175.961 174.600 0.267 0.000 1.014 681 S CA 1.118 59.391 58.200 0.122 0.000 0.957 681 S CB -0.049 63.131 63.200 -0.034 0.000 0.784 681 S HN 0.196 nan 8.310 nan 0.000 0.499 682 D N 1.166 121.770 120.400 0.340 0.000 2.269 682 D HA 0.085 4.725 4.640 0.001 0.000 0.208 682 D C 1.912 178.559 176.300 0.578 0.000 0.963 682 D CA 0.396 54.684 54.000 0.479 0.000 0.864 682 D CB -0.207 40.916 40.800 0.539 0.000 0.936 682 D HN 0.304 nan 8.370 nan 0.000 0.505 683 V N 0.501 120.613 119.914 0.329 0.000 2.307 683 V HA -0.177 3.944 4.120 0.001 0.000 0.245 683 V C 2.131 178.442 176.094 0.361 0.000 1.045 683 V CA 1.162 63.484 62.300 0.037 0.000 1.024 683 V CB -0.417 31.259 31.823 -0.244 0.000 0.651 683 V HN 0.423 nan 8.190 nan 0.000 0.449 684 W N 1.357 122.787 121.300 0.217 0.000 2.317 684 W HA -0.259 4.403 4.660 0.003 0.000 0.318 684 W C 2.539 179.318 176.519 0.433 0.000 1.227 684 W CA 2.424 59.974 57.345 0.342 0.000 1.269 684 W CB -0.751 28.874 29.460 0.275 0.000 1.155 684 W HN 0.359 nan 8.180 nan 0.000 0.484 685 S N 0.668 116.842 115.700 0.790 0.000 2.402 685 S HA -0.265 4.206 4.470 0.001 0.000 0.233 685 S C 1.525 176.480 174.600 0.593 0.000 1.030 685 S CA 1.691 60.308 58.200 0.695 0.000 1.003 685 S CB -1.073 62.465 63.200 0.563 0.000 0.813 685 S HN 0.357 nan 8.310 nan 0.000 0.477 686 F N 2.656 122.841 119.950 0.392 0.000 2.186 686 F HA 0.071 4.599 4.527 0.001 0.000 0.299 686 F C 2.239 178.153 175.800 0.190 0.000 1.090 686 F CA 0.916 59.094 58.000 0.297 0.000 1.307 686 F CB -0.975 38.211 39.000 0.310 0.000 1.019 686 F HN 0.194 nan 8.300 nan 0.000 0.489 687 G N 0.328 109.212 108.800 0.140 0.000 2.514 687 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 687 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 687 G C 1.734 176.688 174.900 0.090 0.000 1.198 687 G CA 1.500 46.452 45.100 -0.247 0.000 0.780 687 G HN 0.309 nan 8.290 nan 0.000 0.565 688 V N 0.899 121.107 119.914 0.491 0.000 2.469 688 V HA -0.138 3.983 4.120 0.001 0.000 0.251 688 V C 2.681 178.940 176.094 0.274 0.000 1.064 688 V CA 1.621 64.131 62.300 0.349 0.000 1.066 688 V CB -0.428 31.430 31.823 0.059 0.000 0.667 688 V HN 0.377 nan 8.190 nan 0.000 0.461 689 L N -1.114 120.240 121.223 0.218 0.000 2.217 689 L HA -0.061 4.280 4.340 0.001 0.000 0.211 689 L C 2.199 179.017 176.870 -0.086 0.000 1.107 689 L CA 1.120 56.043 54.840 0.137 0.000 0.783 689 L CB -0.027 42.078 42.059 0.078 0.000 0.919 689 L HN 0.262 nan 8.230 nan 0.000 0.442 690 L N -1.804 119.286 121.223 -0.221 0.000 2.072 690 L HA -0.220 4.121 4.340 0.001 0.000 0.205 690 L C 2.251 179.102 176.870 -0.033 0.000 1.079 690 L CA 1.470 56.150 54.840 -0.266 0.000 0.752 690 L CB -0.567 41.349 42.059 -0.239 0.000 0.906 690 L HN 0.436 nan 8.230 nan 0.000 0.436 691 W N 1.481 122.774 121.300 -0.012 0.000 2.335 691 W HA -0.246 4.415 4.660 0.002 0.000 0.311 691 W C 2.451 178.978 176.519 0.013 0.000 1.213 691 W CA 1.933 59.330 57.345 0.086 0.000 1.274 691 W CB -0.046 29.499 29.460 0.143 0.000 1.148 691 W HN 0.102 nan 8.180 nan 0.000 0.498 692 E N -0.226 120.151 120.200 0.295 0.000 2.160 692 E HA -0.259 4.092 4.350 0.001 0.000 0.195 692 E C 2.071 178.622 176.600 -0.083 0.000 0.991 692 E CA 1.687 58.178 56.400 0.152 0.000 0.810 692 E CB -0.447 29.410 29.700 0.262 0.000 0.742 692 E HN 0.415 nan 8.360 nan 0.000 0.466 693 I N -0.073 120.366 120.570 -0.218 0.000 2.286 693 I HA -0.178 3.993 4.170 0.001 0.000 0.245 693 I C 1.103 176.941 176.117 -0.466 0.000 1.104 693 I CA 0.734 61.790 61.300 -0.407 0.000 1.397 693 I CB 0.021 37.617 38.000 -0.674 0.000 1.072 693 I HN 0.024 nan 8.210 nan 0.000 0.417 694 F N 0.742 120.600 119.950 -0.153 0.000 2.676 694 F HA 0.058 4.586 4.527 0.001 0.000 0.300 694 F C 1.561 177.177 175.800 -0.308 0.000 1.160 694 F CA 0.224 58.109 58.000 -0.192 0.000 1.401 694 F CB -0.790 38.113 39.000 -0.162 0.000 1.037 694 F HN 0.068 nan 8.300 nan 0.000 0.522 695 T N -4.476 109.930 114.554 -0.246 0.000 3.262 695 T HA 0.220 4.571 4.350 0.001 0.000 0.300 695 T C 0.641 175.232 174.700 -0.182 0.000 0.959 695 T CA -0.111 61.790 62.100 -0.331 0.000 0.936 695 T CB -0.544 67.901 68.868 -0.705 0.000 1.169 695 T HN 0.115 nan 8.240 nan 0.000 0.532 696 L N 0.983 122.132 121.223 -0.123 0.000 3.839 696 L HA -0.223 4.118 4.340 0.001 0.000 0.416 696 L C 1.175 178.021 176.870 -0.040 0.000 1.195 696 L CA 0.871 55.669 54.840 -0.069 0.000 0.946 696 L CB -2.155 39.873 42.059 -0.052 0.000 1.891 696 L HN 0.883 nan 8.230 nan 0.000 0.963 697 G N -1.556 107.226 108.800 -0.030 0.000 2.145 697 G HA2 -0.013 3.948 3.960 0.001 0.000 0.145 697 G HA3 -0.013 3.948 3.960 0.001 0.000 0.145 697 G C 0.424 175.368 174.900 0.073 0.000 1.017 697 G CA -0.102 45.022 45.100 0.040 0.000 0.682 697 G HN 0.885 nan 8.290 nan 0.000 0.504 698 G N -0.245 108.577 108.800 0.037 0.000 2.621 698 G HA2 0.563 4.524 3.960 0.001 0.000 0.271 698 G HA3 0.563 4.524 3.960 0.001 0.000 0.271 698 G C 0.098 175.203 174.900 0.341 0.000 1.236 698 G CA 0.449 45.623 45.100 0.125 0.000 0.958 698 G HN 0.837 nan 8.290 nan 0.000 0.512 699 S N 1.867 117.801 115.700 0.390 0.000 2.449 699 S HA 0.512 4.983 4.470 0.001 0.000 0.310 699 S C -2.294 172.402 174.600 0.160 0.000 1.096 699 S CA -0.838 57.537 58.200 0.292 0.000 1.095 699 S CB 2.131 65.452 63.200 0.201 0.000 1.007 699 S HN 0.536 nan 8.310 nan 0.000 0.474 700 P HA -0.032 nan 4.420 nan 0.000 0.269 700 P C -0.767 176.212 177.300 -0.536 0.000 1.211 700 P CA 0.127 62.672 63.100 -0.924 0.000 0.781 700 P CB -0.108 31.033 31.700 -0.931 0.000 0.877 701 Y N -2.441 117.448 120.300 -0.686 0.000 2.981 701 Y HA -0.170 4.381 4.550 0.002 0.000 0.204 701 Y C -1.634 174.152 175.900 -0.191 0.000 1.265 701 Y CA -0.266 57.609 58.100 -0.375 0.000 0.941 701 Y CB -2.806 35.462 38.460 -0.319 0.000 1.254 701 Y HN 0.390 nan 8.280 nan 0.000 0.469 702 P HA 0.114 nan 4.420 nan 0.000 0.258 702 P C 1.171 178.502 177.300 0.052 0.000 1.187 702 P CA 2.110 65.245 63.100 0.058 0.000 0.767 702 P CB 0.600 32.373 31.700 0.122 0.000 0.770 703 G N 2.170 111.003 108.800 0.054 0.000 2.328 703 G HA2 -0.288 3.673 3.960 0.001 0.000 0.256 703 G HA3 -0.288 3.673 3.960 0.001 0.000 0.256 703 G C 0.276 175.199 174.900 0.037 0.000 1.014 703 G CA 0.046 45.172 45.100 0.043 0.000 0.620 703 G HN 0.523 nan 8.290 nan 0.000 0.530 704 V N 3.261 123.201 119.914 0.044 0.000 2.458 704 V HA 0.272 4.393 4.120 0.001 0.000 0.287 704 V C -1.305 174.802 176.094 0.021 0.000 1.009 704 V CA -0.405 61.916 62.300 0.036 0.000 1.091 704 V CB 0.621 32.482 31.823 0.062 0.000 0.960 704 V HN 0.224 nan 8.190 nan 0.000 0.476 705 P HA 0.061 nan 4.420 nan 0.000 0.261 705 P C 1.148 178.464 177.300 0.027 0.000 1.203 705 P CA 0.132 63.243 63.100 0.019 0.000 0.767 705 P CB 0.706 32.413 31.700 0.011 0.000 0.785 706 V N 4.009 123.948 119.914 0.040 0.000 2.236 706 V HA -0.359 3.762 4.120 0.001 0.000 0.255 706 V C 1.955 178.159 176.094 0.183 0.000 1.068 706 V CA 2.319 64.674 62.300 0.093 0.000 1.044 706 V CB -1.114 30.774 31.823 0.108 0.000 0.653 706 V HN 0.574 nan 8.190 nan 0.000 0.448 707 E N 0.041 120.264 120.200 0.038 0.000 2.130 707 E HA -0.247 4.104 4.350 0.001 0.000 0.196 707 E C 2.044 178.631 176.600 -0.021 0.000 0.998 707 E CA 1.543 57.857 56.400 -0.144 0.000 0.806 707 E CB -0.402 29.201 29.700 -0.162 0.000 0.738 707 E HN 0.656 nan 8.360 nan 0.000 0.459 708 E N 0.010 120.236 120.200 0.044 0.000 2.208 708 E HA -0.048 4.303 4.350 0.001 0.000 0.193 708 E C 1.719 178.390 176.600 0.118 0.000 0.988 708 E CA 0.133 56.570 56.400 0.062 0.000 0.828 708 E CB -0.165 29.551 29.700 0.026 0.000 0.763 708 E HN 0.167 nan 8.360 nan 0.000 0.478 709 L N -0.009 121.289 121.223 0.125 0.000 2.043 709 L HA -0.185 4.155 4.340 0.001 0.000 0.212 709 L C 1.442 178.357 176.870 0.074 0.000 1.075 709 L CA 1.589 56.416 54.840 -0.021 0.000 0.752 709 L CB -0.479 41.454 42.059 -0.209 0.000 0.891 709 L HN 0.018 nan 8.230 nan 0.000 0.432 710 F N 0.845 120.780 119.950 -0.025 0.000 2.008 710 F HA -0.291 4.237 4.527 0.001 0.000 0.297 710 F C 2.815 178.745 175.800 0.218 0.000 1.156 710 F CA 2.544 60.635 58.000 0.151 0.000 1.191 710 F CB -1.682 37.442 39.000 0.207 0.000 0.955 710 F HN 0.125 nan 8.300 nan 0.000 0.497 711 K N 0.612 121.213 120.400 0.336 0.000 2.152 711 K HA -0.126 4.195 4.320 0.001 0.000 0.206 711 K C 2.080 178.775 176.600 0.159 0.000 1.048 711 K CA 1.661 58.052 56.287 0.174 0.000 0.933 711 K CB -1.580 30.983 32.500 0.106 0.000 0.721 711 K HN 0.492 nan 8.250 nan 0.000 0.447 712 L N -0.081 121.239 121.223 0.162 0.000 1.971 712 L HA -0.181 4.160 4.340 0.001 0.000 0.215 712 L C 2.590 179.566 176.870 0.178 0.000 1.072 712 L CA 1.820 56.764 54.840 0.173 0.000 0.758 712 L CB -0.172 41.944 42.059 0.096 0.000 0.889 712 L HN 0.441 nan 8.230 nan 0.000 0.433 713 L N 0.053 121.353 121.223 0.128 0.000 2.201 713 L HA -0.194 4.146 4.340 0.001 0.000 0.212 713 L C 3.100 180.057 176.870 0.145 0.000 1.105 713 L CA 1.314 56.237 54.840 0.139 0.000 0.775 713 L CB -0.917 41.191 42.059 0.082 0.000 0.913 713 L HN 0.314 nan 8.230 nan 0.000 0.440 714 K N 0.418 120.907 120.400 0.149 0.000 2.103 714 K HA -0.068 4.253 4.320 0.001 0.000 0.204 714 K C 2.115 178.724 176.600 0.015 0.000 1.052 714 K CA 1.416 57.745 56.287 0.071 0.000 0.945 714 K CB -1.327 31.168 32.500 -0.008 0.000 0.722 714 K HN 0.486 nan 8.250 nan 0.000 0.443 715 E N -0.435 119.774 120.200 0.014 0.000 2.409 715 E HA 0.258 4.609 4.350 0.001 0.000 0.198 715 E C 1.807 178.282 176.600 -0.208 0.000 1.024 715 E CA 1.319 57.676 56.400 -0.072 0.000 0.861 715 E CB -0.881 28.813 29.700 -0.010 0.000 0.788 715 E HN 1.553 nan 8.360 nan 0.000 0.521 716 G N -0.377 108.346 108.800 -0.128 0.000 2.163 716 G HA2 -0.178 3.783 3.960 0.001 0.000 0.213 716 G HA3 -0.178 3.783 3.960 0.001 0.000 0.213 716 G C 0.292 175.108 174.900 -0.140 0.000 0.991 716 G CA 0.127 45.152 45.100 -0.125 0.000 0.653 716 G HN 0.627 nan 8.290 nan 0.000 0.518 717 H N 0.703 119.810 119.070 0.062 0.000 2.629 717 H HA 0.616 5.173 4.556 0.002 0.000 0.357 717 H C 0.824 176.178 175.328 0.042 0.000 1.121 717 H CA 0.286 56.367 56.048 0.055 0.000 1.406 717 H CB 0.795 30.588 29.762 0.052 0.000 1.456 717 H HN 0.237 nan 8.280 nan 0.000 0.579 718 R N 1.294 121.888 120.500 0.155 0.000 2.855 718 R HA 0.350 4.691 4.340 0.001 0.000 0.266 718 R C 0.195 176.455 176.300 -0.067 0.000 1.034 718 R CA -1.002 55.081 56.100 -0.028 0.000 0.944 718 R CB 1.811 32.161 30.300 0.083 0.000 1.219 718 R HN 0.553 nan 8.270 nan 0.000 0.474 719 M N 1.090 120.473 119.600 -0.362 0.000 2.232 719 M HA 0.101 4.582 4.480 0.001 0.000 0.321 719 M C 0.073 176.471 176.300 0.164 0.000 1.101 719 M CA 0.501 55.625 55.300 -0.293 0.000 1.181 719 M CB 0.330 32.438 32.600 -0.821 0.000 1.432 719 M HN 0.220 nan 8.290 nan 0.000 0.457 720 D N 1.760 122.259 120.400 0.164 0.000 2.313 720 D HA 0.101 4.742 4.640 0.001 0.000 0.247 720 D C -0.201 176.169 176.300 0.117 0.000 1.094 720 D CA -0.250 53.836 54.000 0.143 0.000 0.925 720 D CB 0.837 41.672 40.800 0.057 0.000 1.188 720 D HN 0.404 nan 8.370 nan 0.000 0.430 721 K N 1.927 122.063 120.400 -0.440 0.000 2.530 721 K HA 0.019 4.340 4.320 0.001 0.000 0.280 721 K C -2.342 174.152 176.600 -0.177 0.000 1.004 721 K CA -0.782 55.104 56.287 -0.668 0.000 1.071 721 K CB 0.171 32.031 32.500 -1.067 0.000 0.876 721 K HN 0.043 nan 8.250 nan 0.000 0.487 722 P HA -0.056 nan 4.420 nan 0.000 0.269 722 P C -0.901 176.307 177.300 -0.155 0.000 1.215 722 P CA -0.173 62.817 63.100 -0.183 0.000 0.780 722 P CB 0.884 32.403 31.700 -0.301 0.000 0.898 723 S N 2.586 118.205 115.700 -0.135 0.000 2.575 723 S HA -0.067 4.403 4.470 0.001 0.000 0.295 723 S C 0.842 175.381 174.600 -0.102 0.000 1.267 723 S CA 0.878 59.016 58.200 -0.103 0.000 1.074 723 S CB -1.364 61.788 63.200 -0.080 0.000 0.829 723 S HN 0.642 nan 8.310 nan 0.000 0.497 724 N N 0.603 119.243 118.700 -0.100 0.000 2.951 724 N HA -0.239 4.502 4.740 0.001 0.000 0.218 724 N C 0.366 175.791 175.510 -0.142 0.000 0.858 724 N CA 0.927 53.919 53.050 -0.098 0.000 1.050 724 N CB -2.093 36.353 38.487 -0.068 0.000 1.012 724 N HN 0.737 nan 8.380 nan 0.000 0.611 725 C N 2.961 122.152 119.300 -0.181 0.000 2.563 725 C HA 0.170 4.631 4.460 0.001 0.000 0.411 725 C C 1.817 176.655 174.990 -0.253 0.000 1.386 725 C CA 0.625 59.460 59.018 -0.305 0.000 1.703 725 C CB -0.417 27.169 27.740 -0.256 0.000 2.596 725 C HN 0.411 nan 8.230 nan 0.000 0.605 726 T N 3.999 118.370 114.554 -0.304 0.000 2.701 726 T HA 0.108 4.459 4.350 0.001 0.000 0.303 726 T C 1.431 176.070 174.700 -0.101 0.000 1.030 726 T CA 0.400 62.391 62.100 -0.181 0.000 1.010 726 T CB 0.462 69.225 68.868 -0.174 0.000 1.007 726 T HN 0.883 nan 8.240 nan 0.000 0.532 727 N N 0.451 119.121 118.700 -0.050 0.000 2.216 727 N HA -0.149 4.592 4.740 0.001 0.000 0.183 727 N C 1.631 177.156 175.510 0.025 0.000 1.017 727 N CA 1.355 54.415 53.050 0.016 0.000 0.861 727 N CB -0.486 38.005 38.487 0.006 0.000 0.986 727 N HN 0.885 nan 8.380 nan 0.000 0.428 728 E N 1.086 121.272 120.200 -0.023 0.000 2.017 728 E HA -0.059 4.292 4.350 0.001 0.000 0.193 728 E C 2.186 178.763 176.600 -0.037 0.000 0.997 728 E CA 0.843 57.226 56.400 -0.028 0.000 0.804 728 E CB -0.070 29.609 29.700 -0.035 0.000 0.757 728 E HN 0.298 nan 8.360 nan 0.000 0.448 729 L N 0.152 121.331 121.223 -0.073 0.000 2.191 729 L HA -0.185 4.156 4.340 0.001 0.000 0.212 729 L C 2.471 179.322 176.870 -0.031 0.000 1.103 729 L CA 0.960 55.756 54.840 -0.073 0.000 0.769 729 L CB -0.422 41.476 42.059 -0.268 0.000 0.908 729 L HN 0.309 nan 8.230 nan 0.000 0.438 730 Y N -0.320 119.901 120.300 -0.132 0.000 2.314 730 Y HA -0.158 4.393 4.550 0.002 0.000 0.293 730 Y C 2.506 178.335 175.900 -0.118 0.000 1.129 730 Y CA 1.096 59.133 58.100 -0.104 0.000 1.201 730 Y CB 0.062 38.483 38.460 -0.066 0.000 0.999 730 Y HN 0.042 nan 8.280 nan 0.000 0.541 731 M N -0.534 118.957 119.600 -0.181 0.000 2.132 731 M HA -0.224 4.257 4.480 0.001 0.000 0.263 731 M C 2.364 178.509 176.300 -0.258 0.000 1.065 731 M CA 1.575 56.740 55.300 -0.226 0.000 1.122 731 M CB -1.069 31.478 32.600 -0.088 0.000 1.365 731 M HN 0.479 nan 8.290 nan 0.000 0.411 732 M N 0.781 120.268 119.600 -0.188 0.000 2.065 732 M HA -0.264 4.217 4.480 0.001 0.000 0.259 732 M C 2.157 178.266 176.300 -0.318 0.000 1.069 732 M CA 1.848 57.051 55.300 -0.161 0.000 1.110 732 M CB -0.225 32.345 32.600 -0.049 0.000 1.328 732 M HN 0.306 nan 8.290 nan 0.000 0.405 733 M N -1.351 117.965 119.600 -0.474 0.000 2.460 733 M HA -0.080 4.401 4.480 0.001 0.000 0.263 733 M C 1.475 176.984 176.300 -1.318 0.000 1.071 733 M CA 1.148 55.890 55.300 -0.931 0.000 1.096 733 M CB -0.637 31.371 32.600 -0.986 0.000 1.408 733 M HN 0.144 nan 8.290 nan 0.000 0.463 734 R N 1.320 121.313 120.500 -0.845 0.000 2.119 734 R HA 0.024 4.365 4.340 0.001 0.000 0.222 734 R C 1.503 177.621 176.300 -0.304 0.000 1.088 734 R CA 1.027 56.794 56.100 -0.556 0.000 0.984 734 R CB -0.646 29.375 30.300 -0.465 0.000 0.884 734 R HN 0.506 nan 8.270 nan 0.000 0.447 735 D N 0.357 120.598 120.400 -0.264 0.000 2.097 735 D HA -0.120 4.521 4.640 0.001 0.000 0.197 735 D C 1.956 178.214 176.300 -0.071 0.000 0.984 735 D CA 0.979 54.926 54.000 -0.090 0.000 0.826 735 D CB -0.289 40.454 40.800 -0.094 0.000 0.973 735 D HN 0.101 nan 8.370 nan 0.000 0.460 736 C N 0.636 119.796 119.300 -0.233 0.000 2.401 736 C HA -0.163 4.298 4.460 0.001 0.000 0.276 736 C C 1.677 176.642 174.990 -0.042 0.000 1.233 736 C CA 0.175 59.089 59.018 -0.172 0.000 1.753 736 C CB -1.056 26.491 27.740 -0.321 0.000 2.029 736 C HN 0.449 nan 8.230 nan 0.000 0.478 737 W N 0.869 121.974 121.300 -0.324 0.000 3.285 737 W HA 0.289 4.950 4.660 0.001 0.000 0.426 737 W C 0.677 177.150 176.519 -0.077 0.000 0.957 737 W CA -0.739 56.177 57.345 -0.714 0.000 1.932 737 W CB -1.943 26.824 29.460 -1.155 0.000 0.961 737 W HN 0.530 nan 8.180 nan 0.000 0.832 738 H N 0.242 119.466 119.070 0.258 0.000 2.764 738 H HA 0.331 4.887 4.556 0.001 0.000 0.341 738 H C 1.503 177.040 175.328 0.348 0.000 1.072 738 H CA 0.739 56.924 56.048 0.228 0.000 1.444 738 H CB 1.482 31.320 29.762 0.128 0.000 1.458 738 H HN 0.107 nan 8.280 nan 0.000 0.572 739 A N 4.289 127.124 122.820 0.025 0.000 1.859 739 A HA -0.122 4.198 4.320 0.001 0.000 0.217 739 A C 0.722 178.457 177.584 0.251 0.000 1.198 739 A CA 1.517 53.644 52.037 0.149 0.000 0.629 739 A CB -0.566 18.434 19.000 -0.001 0.000 0.830 739 A HN 0.450 nan 8.150 nan 0.000 0.446 740 V N 2.267 122.436 119.914 0.424 0.000 2.405 740 V HA 0.097 4.218 4.120 0.001 0.000 0.264 740 V C -1.110 175.137 176.094 0.255 0.000 1.048 740 V CA -0.612 61.869 62.300 0.302 0.000 0.966 740 V CB 0.876 32.854 31.823 0.258 0.000 1.015 740 V HN 0.412 nan 8.190 nan 0.000 0.477 741 P HA -0.150 nan 4.420 nan 0.000 0.219 741 P C 1.584 178.924 177.300 0.068 0.000 1.146 741 P CA 1.556 64.729 63.100 0.122 0.000 0.808 741 P CB 0.215 31.957 31.700 0.070 0.000 0.779 742 S N -0.722 115.000 115.700 0.037 0.000 2.447 742 S HA -0.100 4.371 4.470 0.001 0.000 0.233 742 S C 1.807 176.371 174.600 -0.059 0.000 1.006 742 S CA 0.653 58.853 58.200 -0.001 0.000 0.957 742 S CB -0.881 62.319 63.200 0.001 0.000 0.773 742 S HN 0.094 nan 8.310 nan 0.000 0.507 743 Q N 0.907 120.629 119.800 -0.131 0.000 2.403 743 Q HA 0.267 4.608 4.340 0.001 0.000 0.203 743 Q C 0.299 176.097 176.000 -0.336 0.000 0.932 743 Q CA 0.190 55.787 55.803 -0.344 0.000 0.945 743 Q CB -0.015 28.275 28.738 -0.746 0.000 1.045 743 Q HN 0.636 nan 8.270 nan 0.000 0.511 744 R N 1.572 122.000 120.500 -0.120 0.000 2.577 744 R HA 0.269 4.610 4.340 0.001 0.000 0.269 744 R C -1.908 174.343 176.300 -0.081 0.000 1.084 744 R CA -1.455 54.622 56.100 -0.039 0.000 1.163 744 R CB -0.113 30.231 30.300 0.073 0.000 1.100 744 R HN 0.014 nan 8.270 nan 0.000 0.547 745 P HA 0.034 nan 4.420 nan 0.000 0.282 745 P C -0.513 176.677 177.300 -0.182 0.000 1.286 745 P CA -0.171 62.853 63.100 -0.126 0.000 0.777 745 P CB 0.466 32.091 31.700 -0.126 0.000 1.184 746 T N -4.642 109.794 114.554 -0.197 0.000 2.916 746 T HA 0.413 4.764 4.350 0.001 0.000 0.292 746 T C 0.836 175.349 174.700 -0.312 0.000 1.064 746 T CA -0.503 61.453 62.100 -0.240 0.000 1.011 746 T CB 0.429 69.235 68.868 -0.103 0.000 1.152 746 T HN 0.053 nan 8.240 nan 0.000 0.510 747 F N 0.421 120.285 119.950 -0.143 0.000 2.269 747 F HA 0.152 4.680 4.527 0.001 0.000 0.301 747 F C 2.536 178.239 175.800 -0.163 0.000 1.082 747 F CA 0.959 58.830 58.000 -0.216 0.000 1.360 747 F CB -0.332 38.532 39.000 -0.228 0.000 1.041 747 F HN 0.622 nan 8.300 nan 0.000 0.512 748 K N 0.367 120.783 120.400 0.027 0.000 2.002 748 K HA -0.210 4.111 4.320 0.001 0.000 0.209 748 K C 2.033 178.632 176.600 -0.001 0.000 1.048 748 K CA 1.652 57.945 56.287 0.010 0.000 0.930 748 K CB -0.103 32.395 32.500 -0.004 0.000 0.714 748 K HN 0.321 nan 8.250 nan 0.000 0.438 749 Q N 0.621 120.403 119.800 -0.030 0.000 1.975 749 Q HA -0.187 4.153 4.340 0.001 0.000 0.205 749 Q C 2.336 178.328 176.000 -0.015 0.000 0.990 749 Q CA 1.767 57.554 55.803 -0.027 0.000 0.845 749 Q CB -0.376 28.330 28.738 -0.053 0.000 0.913 749 Q HN 0.276 nan 8.270 nan 0.000 0.420 750 L N 0.497 121.685 121.223 -0.059 0.000 2.021 750 L HA -0.257 4.084 4.340 0.001 0.000 0.215 750 L C 2.468 179.369 176.870 0.051 0.000 1.074 750 L CA 1.041 55.861 54.840 -0.034 0.000 0.760 750 L CB -0.715 41.225 42.059 -0.197 0.000 0.889 750 L HN 0.119 nan 8.230 nan 0.000 0.433 751 V N -0.547 119.390 119.914 0.038 0.000 2.490 751 V HA -0.272 3.849 4.120 0.001 0.000 0.250 751 V C 2.346 178.566 176.094 0.210 0.000 1.061 751 V CA 1.725 64.091 62.300 0.110 0.000 1.064 751 V CB -0.392 31.449 31.823 0.031 0.000 0.670 751 V HN 0.443 nan 8.190 nan 0.000 0.461 752 E N -0.103 120.167 120.200 0.118 0.000 2.001 752 E HA -0.195 4.156 4.350 0.001 0.000 0.193 752 E C 2.099 178.754 176.600 0.093 0.000 0.994 752 E CA 1.408 57.867 56.400 0.100 0.000 0.815 752 E CB -0.210 29.522 29.700 0.052 0.000 0.770 752 E HN 0.545 nan 8.360 nan 0.000 0.453 753 D N 0.716 121.158 120.400 0.070 0.000 2.157 753 D HA -0.220 4.421 4.640 0.001 0.000 0.191 753 D C 2.084 178.437 176.300 0.089 0.000 1.004 753 D CA 1.156 55.193 54.000 0.061 0.000 0.854 753 D CB -0.306 40.523 40.800 0.049 0.000 0.936 753 D HN 0.175 nan 8.370 nan 0.000 0.446 754 L N 0.521 121.838 121.223 0.157 0.000 2.201 754 L HA -0.162 4.179 4.340 0.001 0.000 0.212 754 L C 2.178 179.108 176.870 0.099 0.000 1.105 754 L CA 0.744 55.706 54.840 0.203 0.000 0.775 754 L CB -0.255 42.020 42.059 0.361 0.000 0.913 754 L HN -0.079 nan 8.230 nan 0.000 0.440 755 D N 0.223 120.667 120.400 0.074 0.000 2.117 755 D HA -0.199 4.442 4.640 0.001 0.000 0.198 755 D C 2.270 178.497 176.300 -0.122 0.000 0.982 755 D CA 1.074 54.967 54.000 -0.178 0.000 0.828 755 D CB 0.163 40.955 40.800 -0.013 0.000 0.967 755 D HN 0.140 nan 8.370 nan 0.000 0.464 756 R N 0.155 120.636 120.500 -0.032 0.000 2.061 756 R HA -0.034 4.307 4.340 0.001 0.000 0.230 756 R C 2.586 178.870 176.300 -0.026 0.000 1.140 756 R CA 1.154 57.239 56.100 -0.025 0.000 0.940 756 R CB -0.444 29.855 30.300 -0.002 0.000 0.839 756 R HN 0.161 nan 8.270 nan 0.000 0.429 757 I N 0.928 121.496 120.570 -0.004 0.000 2.248 757 I HA -0.287 3.884 4.170 0.001 0.000 0.248 757 I C 2.251 178.362 176.117 -0.009 0.000 1.107 757 I CA 1.156 62.458 61.300 0.003 0.000 1.373 757 I CB -0.205 37.816 38.000 0.034 0.000 1.055 757 I HN 0.112 nan 8.210 nan 0.000 0.418 758 V N 1.042 120.936 119.914 -0.033 0.000 2.407 758 V HA -0.263 3.857 4.120 0.001 0.000 0.248 758 V C 2.637 178.697 176.094 -0.056 0.000 1.055 758 V CA 1.901 64.171 62.300 -0.050 0.000 1.049 758 V CB -0.938 30.807 31.823 -0.131 0.000 0.662 758 V HN 0.520 nan 8.190 nan 0.000 0.455 759 A N -0.737 122.041 122.820 -0.070 0.000 2.172 759 A HA 0.026 4.346 4.320 0.001 0.000 0.216 759 A C 1.867 179.432 177.584 -0.032 0.000 1.154 759 A CA 1.128 53.132 52.037 -0.054 0.000 0.701 759 A CB -0.339 18.626 19.000 -0.057 0.000 0.789 759 A HN 0.556 nan 8.150 nan 0.000 0.465 760 L N -0.397 120.811 121.223 -0.026 0.000 2.910 760 L HA 0.167 4.508 4.340 0.001 0.000 0.252 760 L C -0.228 176.633 176.870 -0.014 0.000 1.195 760 L CA -0.181 54.648 54.840 -0.018 0.000 1.003 760 L CB 0.435 42.484 42.059 -0.017 0.000 1.328 760 L HN 0.055 nan 8.230 nan 0.000 0.540 761 T N -0.504 114.042 114.554 -0.012 0.000 2.823 761 T HA 0.321 4.671 4.350 0.001 0.000 0.279 761 T C 0.332 175.031 174.700 -0.002 0.000 0.998 761 T CA -0.260 61.836 62.100 -0.007 0.000 0.994 761 T CB 1.971 70.840 68.868 0.002 0.000 0.960 761 T HN -0.057 nan 8.240 nan 0.000 0.448 762 S N 2.170 117.872 115.700 0.004 0.000 2.564 762 S HA 0.097 4.567 4.470 0.001 0.000 0.278 762 S C 1.221 175.831 174.600 0.016 0.000 1.333 762 S CA -0.616 57.593 58.200 0.015 0.000 1.048 762 S CB 0.194 63.410 63.200 0.026 0.000 0.900 762 S HN 0.670 nan 8.310 nan 0.000 0.505 763 N N 1.452 120.166 118.700 0.023 0.000 2.322 763 N HA 0.022 4.763 4.740 0.001 0.000 0.194 763 N C 0.425 175.975 175.510 0.067 0.000 1.126 763 N CA 0.081 53.140 53.050 0.015 0.000 0.845 763 N CB 0.285 38.783 38.487 0.019 0.000 0.976 763 N HN 0.599 nan 8.380 nan 0.000 0.475 764 Q N 0.179 120.052 119.800 0.122 0.000 2.149 764 Q HA 0.149 4.490 4.340 0.001 0.000 0.221 764 Q C -0.628 175.576 176.000 0.341 0.000 0.807 764 Q CA -0.010 55.959 55.803 0.277 0.000 1.000 764 Q CB 0.928 29.762 28.738 0.159 0.000 1.157 764 Q HN 0.170 nan 8.270 nan 0.000 0.487 765 E N 1.219 121.540 120.200 0.203 0.000 1.998 765 E HA 0.116 4.467 4.350 0.001 0.000 0.257 765 E C -1.074 175.638 176.600 0.188 0.000 1.038 765 E CA -0.300 56.206 56.400 0.176 0.000 0.869 765 E CB 0.067 29.808 29.700 0.069 0.000 1.135 765 E HN 0.166 nan 8.360 nan 0.000 0.430 766 Y N 1.145 121.445 120.300 0.001 0.000 2.402 766 Y HA 0.127 4.678 4.550 0.002 0.000 0.333 766 Y C 0.963 176.861 175.900 -0.003 0.000 1.076 766 Y CA -0.478 57.623 58.100 0.001 0.000 1.299 766 Y CB 0.354 38.812 38.460 -0.003 0.000 1.197 766 Y HN 0.388 nan 8.280 nan 0.000 0.517 767 L N 3.868 125.151 121.223 0.100 0.000 2.466 767 L HA 0.272 4.613 4.340 0.001 0.000 0.257 767 L C -0.363 176.539 176.870 0.053 0.000 1.189 767 L CA -0.212 54.661 54.840 0.055 0.000 0.813 767 L CB 0.583 42.660 42.059 0.030 0.000 1.118 767 L HN 0.605 nan 8.230 nan 0.000 0.471 768 D N 3.964 124.378 120.400 0.024 0.000 2.362 768 D HA 0.318 4.958 4.640 0.001 0.000 0.247 768 D C -0.672 175.626 176.300 -0.004 0.000 1.050 768 D CA -0.152 53.856 54.000 0.014 0.000 0.839 768 D CB 2.484 43.288 40.800 0.006 0.000 1.283 768 D HN 0.389 nan 8.370 nan 0.000 0.477 769 L N 2.144 123.364 121.223 -0.004 0.000 2.495 769 L HA 0.095 4.436 4.340 0.001 0.000 0.248 769 L C 1.036 177.899 176.870 -0.012 0.000 1.229 769 L CA -0.137 54.694 54.840 -0.015 0.000 0.942 769 L CB 0.903 42.951 42.059 -0.019 0.000 1.242 769 L HN 0.279 nan 8.230 nan 0.000 0.484 770 S N 1.809 117.502 115.700 -0.012 0.000 2.387 770 S HA -0.006 4.464 4.470 0.001 0.000 0.226 770 S C 0.950 175.546 174.600 -0.008 0.000 1.026 770 S CA 0.936 59.131 58.200 -0.009 0.000 0.972 770 S CB 0.084 63.278 63.200 -0.009 0.000 0.814 770 S HN 0.601 nan 8.310 nan 0.000 0.477 771 M N 3.495 123.089 119.600 -0.011 0.000 2.741 771 M HA 0.256 4.737 4.480 0.001 0.000 0.283 771 M C -2.780 173.514 176.300 -0.010 0.000 1.176 771 M CA -2.104 53.192 55.300 -0.007 0.000 1.139 771 M CB 1.052 33.649 32.600 -0.005 0.000 1.234 771 M HN -0.129 nan 8.290 nan 0.000 0.497 772 P HA 0.141 nan 4.420 nan 0.000 0.273 772 P C -0.959 176.345 177.300 0.006 0.000 1.319 772 P CA 0.025 63.120 63.100 -0.009 0.000 0.885 772 P CB 0.275 31.972 31.700 -0.005 0.000 1.015 773 L N 3.469 124.696 121.223 0.007 0.000 2.360 773 L HA 0.138 4.479 4.340 0.001 0.000 0.276 773 L C 1.012 177.917 176.870 0.058 0.000 1.121 773 L CA 0.480 55.345 54.840 0.041 0.000 0.845 773 L CB -0.259 41.840 42.059 0.067 0.000 1.143 773 L HN 0.522 nan 8.230 nan 0.000 0.452 774 D N 0.000 120.441 120.400 0.068 0.000 6.856 774 D HA 0.000 4.641 4.640 0.001 0.000 0.175 774 D CA 0.000 54.047 54.000 0.079 0.000 0.868 774 D CB 0.000 40.870 40.800 0.117 0.000 0.688 774 D HN 0.000 nan 8.370 nan 0.000 0.683