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 1c3v_1_A DATA FIRST_RESID 501 DATA SEQUENCE MRVGVLGAKG KVGTTMVRAV AAADDLTLSA ELDAGDPLSL LTDGNTEVVI DATA SEQUENCE DFTHPDVVMG NLEFLIDNGI HAVVGTTGFT AERFQQVESW LVAKPNTSVL DATA SEQUENCE IAPNFAIGAV LSMHFAKQAA RFFDSAEVIE LHHPHKADAP SGTAARTAKL DATA SEQUENCE IAEARKGLPP NPDATSTSLP GARGADVDGI PVHAVRLAGL VAHQEVLFGT DATA SEQUENCE EGETLTIRHD SLDRTSFVPG VLLAVRRIAE RPGLTVGLEP LLDLH 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 501 M HA 0.000 nan 4.480 nan 0.000 0.227 501 M C 0.000 176.319 176.300 0.031 0.000 1.140 501 M CA 0.000 55.318 55.300 0.030 0.000 0.988 501 M CB 0.000 32.617 32.600 0.029 0.000 1.302 502 R N 3.046 123.567 120.500 0.036 0.000 2.267 502 R HA 0.583 4.923 4.340 0.000 0.000 0.319 502 R C -1.072 175.254 176.300 0.043 0.000 1.067 502 R CA -0.412 55.709 56.100 0.035 0.000 0.936 502 R CB 0.855 31.175 30.300 0.034 0.000 1.006 502 R HN 0.392 nan 8.270 nan 0.000 0.452 503 V N 1.920 121.857 119.914 0.039 0.000 2.588 503 V HA 0.539 4.659 4.120 0.000 0.000 0.304 503 V C 0.465 176.585 176.094 0.043 0.000 1.042 503 V CA -0.917 61.409 62.300 0.044 0.000 0.877 503 V CB 2.042 33.886 31.823 0.036 0.000 0.996 503 V HN 0.938 nan 8.190 nan 0.000 0.425 504 G N 2.451 111.282 108.800 0.052 0.000 2.420 504 G HA2 0.652 4.612 3.960 0.000 0.000 0.331 504 G HA3 0.652 4.612 3.960 0.000 0.000 0.331 504 G C -1.263 173.671 174.900 0.057 0.000 1.168 504 G CA -0.621 44.510 45.100 0.051 0.000 0.936 504 G HN 0.551 nan 8.290 nan 0.000 0.479 505 V N 2.313 122.259 119.914 0.053 0.000 2.384 505 V HA 0.334 4.454 4.120 0.000 0.000 0.287 505 V C 0.053 176.187 176.094 0.066 0.000 1.020 505 V CA -0.586 61.754 62.300 0.068 0.000 0.850 505 V CB 1.396 33.255 31.823 0.061 0.000 0.987 505 V HN 0.579 nan 8.190 nan 0.000 0.436 506 L N 4.913 126.186 121.223 0.083 0.000 2.261 506 L HA 0.605 4.945 4.340 0.000 0.000 0.289 506 L C 1.083 178.010 176.870 0.096 0.000 1.059 506 L CA 0.364 55.247 54.840 0.072 0.000 0.816 506 L CB 0.894 42.993 42.059 0.068 0.000 1.191 506 L HN 1.005 nan 8.230 nan 0.000 0.431 507 G N 2.554 111.397 108.800 0.071 0.000 2.167 507 G HA2 -0.221 3.740 3.960 0.000 0.000 0.194 507 G HA3 -0.221 3.740 3.960 0.000 0.000 0.194 507 G C 0.830 175.770 174.900 0.066 0.000 1.027 507 G CA 0.014 45.161 45.100 0.078 0.000 0.717 507 G HN 0.814 nan 8.290 nan 0.000 0.501 508 A N -0.849 121.998 122.820 0.046 0.000 2.194 508 A HA 0.106 4.426 4.320 0.000 0.000 0.220 508 A C 2.149 179.740 177.584 0.012 0.000 1.162 508 A CA 2.231 54.285 52.037 0.028 0.000 0.674 508 A CB -0.163 18.849 19.000 0.020 0.000 0.789 508 A HN 0.404 nan 8.150 nan 0.000 0.470 509 K N -0.484 119.924 120.400 0.013 0.000 2.361 509 K HA 0.205 4.525 4.320 0.000 0.000 0.194 509 K C 1.185 177.783 176.600 -0.003 0.000 1.032 509 K CA 0.519 56.806 56.287 0.001 0.000 1.048 509 K CB -0.054 32.446 32.500 -0.000 0.000 0.842 509 K HN 0.376 nan 8.250 nan 0.000 0.526 510 G N 0.412 109.219 108.800 0.011 0.000 2.667 510 G HA2 -0.018 3.942 3.960 0.000 0.000 0.250 510 G HA3 -0.018 3.942 3.960 0.000 0.000 0.250 510 G C 0.377 175.261 174.900 -0.026 0.000 1.212 510 G CA -0.373 44.731 45.100 0.007 0.000 0.874 510 G HN 0.098 nan 8.290 nan 0.000 0.561 511 K N -0.683 119.691 120.400 -0.042 0.000 2.044 511 K HA -0.134 4.186 4.320 0.000 0.000 0.210 511 K C 2.528 179.085 176.600 -0.073 0.000 1.049 511 K CA 1.478 57.724 56.287 -0.069 0.000 0.927 511 K CB -0.259 32.181 32.500 -0.099 0.000 0.713 511 K HN 0.255 nan 8.250 nan 0.000 0.443 512 V N 0.054 119.908 119.914 -0.099 0.000 2.446 512 V HA -0.075 4.045 4.120 0.000 0.000 0.244 512 V C 2.298 178.234 176.094 -0.264 0.000 1.039 512 V CA 1.877 64.032 62.300 -0.241 0.000 1.045 512 V CB -0.707 30.810 31.823 -0.510 0.000 0.681 512 V HN 0.476 nan 8.190 nan 0.000 0.459 513 G N 0.656 109.379 108.800 -0.129 0.000 2.476 513 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 513 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 513 G C 1.660 176.534 174.900 -0.043 0.000 1.164 513 G CA 1.783 46.859 45.100 -0.040 0.000 0.768 513 G HN 0.477 nan 8.290 nan 0.000 0.560 514 T N 0.930 115.460 114.554 -0.042 0.000 2.803 514 T HA -0.114 4.236 4.350 0.000 0.000 0.269 514 T C 2.537 177.212 174.700 -0.042 0.000 1.052 514 T CA 1.745 63.825 62.100 -0.033 0.000 1.136 514 T CB -0.432 68.417 68.868 -0.032 0.000 0.864 514 T HN 0.332 nan 8.240 nan 0.000 0.467 515 T N 2.317 116.832 114.554 -0.065 0.000 2.770 515 T HA 0.037 4.387 4.350 0.000 0.000 0.263 515 T C 2.047 176.710 174.700 -0.062 0.000 1.039 515 T CA 0.781 62.843 62.100 -0.063 0.000 1.142 515 T CB -0.213 68.611 68.868 -0.074 0.000 0.868 515 T HN 0.179 nan 8.240 nan 0.000 0.435 516 M N 1.096 120.644 119.600 -0.086 0.000 2.117 516 M HA -0.022 4.458 4.480 0.000 0.000 0.262 516 M C 2.488 178.776 176.300 -0.020 0.000 1.065 516 M CA 0.983 56.250 55.300 -0.056 0.000 1.114 516 M CB -1.483 31.090 32.600 -0.045 0.000 1.361 516 M HN 0.123 nan 8.290 nan 0.000 0.408 517 V N -0.040 119.866 119.914 -0.014 0.000 2.287 517 V HA -0.287 3.833 4.120 0.000 0.000 0.248 517 V C 2.545 178.634 176.094 -0.007 0.000 1.053 517 V CA 1.870 64.168 62.300 -0.003 0.000 1.027 517 V CB -0.643 31.180 31.823 -0.001 0.000 0.646 517 V HN 0.366 nan 8.190 nan 0.000 0.447 518 R N -0.119 120.372 120.500 -0.015 0.000 2.091 518 R HA -0.120 4.220 4.340 0.000 0.000 0.238 518 R C 2.328 178.621 176.300 -0.012 0.000 1.136 518 R CA 1.630 57.721 56.100 -0.014 0.000 0.959 518 R CB -0.745 29.544 30.300 -0.019 0.000 0.856 518 R HN 0.566 nan 8.270 nan 0.000 0.437 519 A N -0.189 122.622 122.820 -0.016 0.000 1.877 519 A HA -0.113 4.207 4.320 0.000 0.000 0.216 519 A C 2.262 179.842 177.584 -0.007 0.000 1.186 519 A CA 1.582 53.610 52.037 -0.014 0.000 0.620 519 A CB -0.637 18.351 19.000 -0.020 0.000 0.822 519 A HN 0.146 nan 8.150 nan 0.000 0.443 520 V N -0.092 119.820 119.914 -0.004 0.000 2.407 520 V HA -0.225 3.895 4.120 0.000 0.000 0.248 520 V C 2.999 179.095 176.094 0.003 0.000 1.055 520 V CA 1.821 64.123 62.300 0.002 0.000 1.049 520 V CB -1.130 30.698 31.823 0.008 0.000 0.662 520 V HN 0.610 nan 8.190 nan 0.000 0.455 521 A N -0.238 122.583 122.820 0.002 0.000 2.015 521 A HA -0.006 4.314 4.320 0.000 0.000 0.219 521 A C 2.298 179.883 177.584 0.001 0.000 1.163 521 A CA 1.823 53.861 52.037 0.002 0.000 0.646 521 A CB -0.455 18.546 19.000 0.000 0.000 0.806 521 A HN 0.564 nan 8.150 nan 0.000 0.448 522 A N -0.512 122.307 122.820 -0.001 0.000 2.081 522 A HA 0.560 4.880 4.320 0.000 0.000 0.214 522 A C 1.451 179.036 177.584 0.001 0.000 1.158 522 A CA 0.706 52.743 52.037 -0.001 0.000 0.724 522 A CB -0.649 18.349 19.000 -0.003 0.000 0.826 522 A HN 0.996 nan 8.150 nan 0.000 0.463 523 A N 1.680 124.501 122.820 0.002 0.000 2.476 523 A HA 0.332 4.652 4.320 0.000 0.000 0.275 523 A C 0.904 178.492 177.584 0.006 0.000 1.133 523 A CA 0.270 52.309 52.037 0.004 0.000 0.797 523 A CB -0.064 18.939 19.000 0.004 0.000 1.081 523 A HN 0.504 nan 8.150 nan 0.000 0.510 524 D N 2.654 123.058 120.400 0.006 0.000 2.263 524 D HA -0.189 4.451 4.640 0.000 0.000 0.208 524 D C 0.580 176.885 176.300 0.008 0.000 0.971 524 D CA 1.409 55.413 54.000 0.007 0.000 0.867 524 D CB -0.056 40.748 40.800 0.006 0.000 0.929 524 D HN 0.628 nan 8.370 nan 0.000 0.492 525 D N -0.027 120.379 120.400 0.009 0.000 2.369 525 D HA 0.053 4.693 4.640 0.000 0.000 0.211 525 D C 0.443 176.750 176.300 0.012 0.000 1.077 525 D CA -0.247 53.759 54.000 0.010 0.000 0.842 525 D CB 0.096 40.902 40.800 0.011 0.000 0.947 525 D HN 0.247 nan 8.370 nan 0.000 0.509 526 L N -0.016 121.214 121.223 0.011 0.000 2.370 526 L HA 0.468 4.808 4.340 0.000 0.000 0.266 526 L C -0.556 176.322 176.870 0.014 0.000 1.002 526 L CA -0.675 54.173 54.840 0.014 0.000 0.818 526 L CB 2.495 44.561 42.059 0.012 0.000 1.325 526 L HN -0.291 nan 8.230 nan 0.000 0.418 527 T N 2.915 117.479 114.554 0.017 0.000 2.786 527 T HA 0.340 4.690 4.350 0.000 0.000 0.283 527 T C -0.262 174.450 174.700 0.019 0.000 0.992 527 T CA -0.349 61.761 62.100 0.016 0.000 0.954 527 T CB 1.440 70.318 68.868 0.017 0.000 0.934 527 T HN 0.376 nan 8.240 nan 0.000 0.440 528 L N 4.263 125.495 121.223 0.017 0.000 2.515 528 L HA 0.178 4.518 4.340 0.000 0.000 0.281 528 L C 1.534 178.416 176.870 0.020 0.000 1.131 528 L CA -0.016 54.835 54.840 0.018 0.000 0.905 528 L CB 0.318 42.386 42.059 0.014 0.000 1.246 528 L HN 0.852 nan 8.230 nan 0.000 0.463 529 S N 3.204 118.919 115.700 0.025 0.000 2.458 529 S HA 0.290 4.760 4.470 0.000 0.000 0.223 529 S C 0.588 175.204 174.600 0.026 0.000 1.019 529 S CA 0.241 58.456 58.200 0.026 0.000 0.937 529 S CB 0.344 63.563 63.200 0.031 0.000 0.788 529 S HN 0.667 nan 8.310 nan 0.000 0.511 530 A N 0.280 123.117 122.820 0.028 0.000 2.549 530 A HA 0.751 5.071 4.320 0.000 0.000 0.297 530 A C -0.788 176.810 177.584 0.023 0.000 1.061 530 A CA -0.654 51.398 52.037 0.026 0.000 0.690 530 A CB 1.282 20.302 19.000 0.033 0.000 1.287 530 A HN 0.244 nan 8.150 nan 0.000 0.402 531 E N 1.608 121.818 120.200 0.016 0.000 4.052 531 E HA 0.277 4.627 4.350 0.000 0.000 0.219 531 E C -1.152 175.454 176.600 0.009 0.000 1.166 531 E CA -0.302 56.106 56.400 0.015 0.000 1.338 531 E CB 0.578 30.284 29.700 0.010 0.000 1.212 531 E HN 0.584 nan 8.360 nan 0.000 0.432 532 L N 1.172 122.400 121.223 0.008 0.000 2.467 532 L HA 0.143 4.483 4.340 0.000 0.000 0.270 532 L C 0.441 177.313 176.870 0.003 0.000 1.205 532 L CA 0.999 55.837 54.840 -0.004 0.000 0.828 532 L CB 0.227 42.275 42.059 -0.018 0.000 1.101 532 L HN 0.253 nan 8.230 nan 0.000 0.479 533 D N 0.056 120.452 120.400 -0.006 0.000 2.744 533 D HA 0.610 5.250 4.640 0.000 0.000 0.304 533 D C -1.090 175.203 176.300 -0.010 0.000 1.179 533 D CA -0.427 53.573 54.000 -0.001 0.000 1.024 533 D CB 1.419 42.217 40.800 -0.002 0.000 1.453 533 D HN 0.628 nan 8.370 nan 0.000 0.529 534 A N -0.508 122.307 122.820 -0.008 0.000 2.522 534 A HA 0.501 4.821 4.320 0.000 0.000 0.256 534 A C 1.256 178.826 177.584 -0.024 0.000 1.086 534 A CA 1.222 53.249 52.037 -0.016 0.000 0.763 534 A CB -0.901 18.089 19.000 -0.016 0.000 1.024 534 A HN 1.187 nan 8.150 nan 0.000 0.502 535 G N 2.531 111.311 108.800 -0.033 0.000 2.399 535 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 535 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 535 G C 0.036 174.910 174.900 -0.043 0.000 1.096 535 G CA 0.194 45.273 45.100 -0.036 0.000 0.650 535 G HN 0.829 nan 8.290 nan 0.000 0.512 536 D N 4.224 124.599 120.400 -0.041 0.000 2.533 536 D HA 0.392 5.032 4.640 0.000 0.000 0.236 536 D C -1.446 174.810 176.300 -0.074 0.000 1.137 536 D CA -0.050 53.921 54.000 -0.047 0.000 0.867 536 D CB 0.611 41.388 40.800 -0.037 0.000 1.170 536 D HN 0.417 nan 8.370 nan 0.000 0.474 537 P HA -0.002 nan 4.420 nan 0.000 0.267 537 P C 0.823 178.015 177.300 -0.179 0.000 1.205 537 P CA -0.189 62.844 63.100 -0.112 0.000 0.765 537 P CB 0.856 32.514 31.700 -0.072 0.000 0.828 538 L N 2.013 123.035 121.223 -0.334 0.000 2.450 538 L HA -0.133 4.207 4.340 0.000 0.000 0.224 538 L C 2.256 178.831 176.870 -0.492 0.000 1.149 538 L CA 1.065 55.522 54.840 -0.639 0.000 0.816 538 L CB -0.566 40.694 42.059 -1.332 0.000 0.932 538 L HN 0.415 nan 8.230 nan 0.000 0.449 539 S N -0.175 115.411 115.700 -0.190 0.000 2.453 539 S HA -0.041 4.429 4.470 0.000 0.000 0.231 539 S C 1.914 176.542 174.600 0.047 0.000 1.005 539 S CA 0.553 58.778 58.200 0.042 0.000 0.949 539 S CB -0.037 63.190 63.200 0.045 0.000 0.774 539 S HN 0.361 nan 8.310 nan 0.000 0.510 540 L N 0.869 122.087 121.223 -0.009 0.000 2.127 540 L HA -0.124 4.216 4.340 0.000 0.000 0.211 540 L C 2.014 178.907 176.870 0.038 0.000 1.089 540 L CA 0.959 55.803 54.840 0.008 0.000 0.757 540 L CB -0.389 41.663 42.059 -0.013 0.000 0.899 540 L HN 0.354 nan 8.230 nan 0.000 0.434 541 L N -0.769 120.491 121.223 0.062 0.000 2.005 541 L HA -0.205 4.135 4.340 0.000 0.000 0.207 541 L C 2.678 179.623 176.870 0.126 0.000 1.072 541 L CA 1.985 56.893 54.840 0.112 0.000 0.744 541 L CB -0.920 41.256 42.059 0.195 0.000 0.895 541 L HN 0.397 nan 8.230 nan 0.000 0.433 542 T N -3.960 110.701 114.554 0.178 0.000 2.977 542 T HA -0.214 4.136 4.350 0.000 0.000 0.271 542 T C 1.526 176.267 174.700 0.069 0.000 1.105 542 T CA 1.185 63.355 62.100 0.117 0.000 1.116 542 T CB -0.322 68.628 68.868 0.137 0.000 0.878 542 T HN 0.364 nan 8.240 nan 0.000 0.509 543 D N 2.040 122.479 120.400 0.065 0.000 2.103 543 D HA -0.027 4.613 4.640 0.000 0.000 0.199 543 D C 2.229 178.548 176.300 0.032 0.000 0.978 543 D CA 1.193 55.217 54.000 0.040 0.000 0.829 543 D CB -0.486 40.334 40.800 0.033 0.000 0.981 543 D HN 0.532 nan 8.370 nan 0.000 0.464 544 G N 0.033 108.854 108.800 0.036 0.000 3.026 544 G HA2 -0.120 3.840 3.960 0.000 0.000 0.208 544 G HA3 -0.120 3.840 3.960 0.000 0.000 0.208 544 G C 0.618 175.536 174.900 0.030 0.000 1.169 544 G CA -0.082 45.036 45.100 0.030 0.000 0.788 544 G HN 0.444 nan 8.290 nan 0.000 0.533 545 N N 0.252 118.971 118.700 0.032 0.000 2.738 545 N HA -0.155 4.585 4.740 0.000 0.000 0.249 545 N C -0.273 175.254 175.510 0.029 0.000 1.047 545 N CA 0.658 53.722 53.050 0.025 0.000 0.707 545 N CB -0.991 37.506 38.487 0.017 0.000 0.937 545 N HN 0.270 nan 8.380 nan 0.000 0.545 546 T N 0.616 115.195 114.554 0.041 0.000 2.940 546 T HA 0.037 4.387 4.350 0.000 0.000 0.309 546 T C 1.589 176.312 174.700 0.038 0.000 1.056 546 T CA 0.200 62.328 62.100 0.047 0.000 1.137 546 T CB 1.004 69.912 68.868 0.065 0.000 0.976 546 T HN 0.319 nan 8.240 nan 0.000 0.547 547 E N 0.675 120.905 120.200 0.050 0.000 2.399 547 E HA 0.242 4.592 4.350 0.000 0.000 0.205 547 E C -0.093 176.573 176.600 0.110 0.000 0.906 547 E CA 0.033 56.468 56.400 0.057 0.000 0.998 547 E CB 0.476 30.227 29.700 0.087 0.000 1.002 547 E HN 0.369 nan 8.360 nan 0.000 0.501 548 V N 1.532 121.513 119.914 0.112 0.000 2.808 548 V HA 0.454 4.574 4.120 0.000 0.000 0.308 548 V C -0.927 175.224 176.094 0.095 0.000 1.099 548 V CA -1.129 61.251 62.300 0.133 0.000 0.920 548 V CB 2.176 34.070 31.823 0.119 0.000 1.014 548 V HN 0.077 nan 8.190 nan 0.000 0.425 549 V N 5.355 125.328 119.914 0.097 0.000 2.789 549 V HA 0.648 4.768 4.120 0.000 0.000 0.311 549 V C -0.851 175.286 176.094 0.072 0.000 1.073 549 V CA -0.542 61.809 62.300 0.084 0.000 0.921 549 V CB 2.016 33.897 31.823 0.098 0.000 1.009 549 V HN 0.784 nan 8.190 nan 0.000 0.426 550 I N 5.744 126.357 120.570 0.071 0.000 2.304 550 I HA 0.411 4.581 4.170 0.000 0.000 0.291 550 I C -0.420 175.750 176.117 0.089 0.000 1.018 550 I CA -0.183 61.160 61.300 0.072 0.000 1.260 550 I CB 1.236 39.307 38.000 0.118 0.000 1.390 550 I HN 0.551 nan 8.210 nan 0.000 0.475 551 D N 7.145 127.539 120.400 -0.009 0.000 2.349 551 D HA 0.293 4.933 4.640 0.000 0.000 0.232 551 D C -1.044 175.134 176.300 -0.203 0.000 1.071 551 D CA -0.227 53.761 54.000 -0.020 0.000 0.832 551 D CB 0.969 41.774 40.800 0.007 0.000 1.086 551 D HN 0.313 nan 8.370 nan 0.000 0.504 552 F N 2.502 122.485 119.950 0.055 0.000 2.593 552 F HA 0.092 4.619 4.527 0.000 0.000 0.336 552 F C 1.296 177.128 175.800 0.053 0.000 1.491 552 F CA -0.422 57.607 58.000 0.048 0.000 1.114 552 F CB 1.014 40.028 39.000 0.022 0.000 1.468 552 F HN 0.234 nan 8.300 nan 0.000 0.579 553 T N -2.842 111.808 114.554 0.161 0.000 2.507 553 T HA 0.350 4.701 4.350 0.000 0.000 0.180 553 T C -0.445 174.358 174.700 0.172 0.000 0.681 553 T CA 0.090 62.280 62.100 0.151 0.000 1.959 553 T CB 0.443 69.380 68.868 0.115 0.000 2.896 553 T HN 0.259 nan 8.240 nan 0.000 0.391 554 H N 1.255 120.349 119.070 0.040 0.000 2.974 554 H HA 0.420 4.976 4.556 0.000 0.000 0.366 554 H C -2.269 173.050 175.328 -0.015 0.000 1.155 554 H CA -1.801 54.259 56.048 0.020 0.000 1.186 554 H CB 2.424 32.195 29.762 0.014 0.000 1.799 554 H HN 0.125 nan 8.280 nan 0.000 0.541 555 P HA -0.169 nan 4.420 nan 0.000 0.220 555 P C 0.245 177.514 177.300 -0.052 0.000 1.144 555 P CA 1.181 64.161 63.100 -0.200 0.000 0.800 555 P CB 0.496 32.022 31.700 -0.289 0.000 0.772 556 D N -0.490 120.036 120.400 0.209 0.000 2.347 556 D HA -0.047 4.593 4.640 0.000 0.000 0.215 556 D C 1.768 178.108 176.300 0.066 0.000 0.976 556 D CA 0.799 54.885 54.000 0.144 0.000 0.884 556 D CB 0.173 41.082 40.800 0.182 0.000 0.915 556 D HN 0.245 nan 8.370 nan 0.000 0.526 557 V N -3.163 116.795 119.914 0.073 0.000 3.562 557 V HA 0.070 4.190 4.120 0.000 0.000 0.270 557 V C 2.031 178.148 176.094 0.038 0.000 1.418 557 V CA -0.068 62.258 62.300 0.044 0.000 1.033 557 V CB 0.057 31.908 31.823 0.047 0.000 0.820 557 V HN -0.091 nan 8.190 nan 0.000 0.441 558 V N 0.892 120.816 119.914 0.017 0.000 2.231 558 V HA -0.310 3.810 4.120 0.000 0.000 0.250 558 V C 2.846 178.979 176.094 0.064 0.000 1.058 558 V CA 2.914 65.233 62.300 0.031 0.000 1.022 558 V CB -1.083 30.712 31.823 -0.046 0.000 0.640 558 V HN 0.461 nan 8.190 nan 0.000 0.445 559 M N 0.666 120.264 119.600 -0.003 0.000 2.144 559 M HA -0.152 4.328 4.480 0.000 0.000 0.260 559 M C 2.271 178.697 176.300 0.211 0.000 1.067 559 M CA 2.213 57.580 55.300 0.112 0.000 1.095 559 M CB -2.049 30.576 32.600 0.041 0.000 1.365 559 M HN 0.518 nan 8.290 nan 0.000 0.406 560 G N 0.533 109.402 108.800 0.115 0.000 2.453 560 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 560 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 560 G C 1.312 176.274 174.900 0.104 0.000 1.201 560 G CA 1.203 46.356 45.100 0.089 0.000 0.784 560 G HN 0.577 nan 8.290 nan 0.000 0.545 561 N N 0.494 119.255 118.700 0.102 0.000 2.120 561 N HA -0.031 4.709 4.740 0.000 0.000 0.188 561 N C 2.179 177.814 175.510 0.208 0.000 1.024 561 N CA 0.709 53.833 53.050 0.123 0.000 0.852 561 N CB -0.275 38.267 38.487 0.091 0.000 1.003 561 N HN 0.222 nan 8.380 nan 0.000 0.424 562 L N 0.848 122.210 121.223 0.231 0.000 2.129 562 L HA -0.261 4.079 4.340 0.000 0.000 0.212 562 L C 3.027 180.065 176.870 0.280 0.000 1.087 562 L CA 1.783 56.802 54.840 0.299 0.000 0.757 562 L CB -0.748 41.547 42.059 0.393 0.000 0.896 562 L HN 0.478 nan 8.230 nan 0.000 0.434 563 E N -0.034 120.262 120.200 0.160 0.000 2.028 563 E HA -0.305 4.045 4.350 0.000 0.000 0.191 563 E C 1.853 178.412 176.600 -0.069 0.000 0.988 563 E CA 1.401 57.686 56.400 -0.193 0.000 0.799 563 E CB -1.053 28.407 29.700 -0.400 0.000 0.755 563 E HN 0.489 nan 8.360 nan 0.000 0.447 564 F N 1.126 121.024 119.950 -0.086 0.000 2.069 564 F HA -0.128 4.399 4.527 0.000 0.000 0.298 564 F C 2.319 178.097 175.800 -0.037 0.000 1.113 564 F CA 2.097 60.059 58.000 -0.062 0.000 1.214 564 F CB -0.275 38.705 39.000 -0.033 0.000 0.978 564 F HN 0.164 nan 8.300 nan 0.000 0.474 565 L N 0.316 121.649 121.223 0.183 0.000 1.990 565 L HA -0.279 4.061 4.340 0.000 0.000 0.213 565 L C 2.505 179.338 176.870 -0.061 0.000 1.072 565 L CA 1.836 56.718 54.840 0.069 0.000 0.755 565 L CB -0.912 41.250 42.059 0.172 0.000 0.889 565 L HN 0.206 nan 8.230 nan 0.000 0.432 566 I N -0.348 120.225 120.570 0.004 0.000 2.530 566 I HA -0.276 3.894 4.170 0.000 0.000 0.257 566 I C 1.904 177.966 176.117 -0.092 0.000 1.179 566 I CA 0.952 62.253 61.300 0.001 0.000 1.440 566 I CB -0.373 37.697 38.000 0.116 0.000 1.087 566 I HN 0.297 nan 8.210 nan 0.000 0.440 567 D N 1.022 121.312 120.400 -0.182 0.000 2.110 567 D HA -0.102 4.538 4.640 0.000 0.000 0.202 567 D C 1.527 177.678 176.300 -0.248 0.000 0.975 567 D CA 1.142 55.006 54.000 -0.226 0.000 0.839 567 D CB -0.282 40.347 40.800 -0.285 0.000 0.996 567 D HN 0.232 nan 8.370 nan 0.000 0.464 568 N N -0.144 118.338 118.700 -0.362 0.000 2.501 568 N HA 0.168 4.908 4.740 0.000 0.000 0.195 568 N C 0.986 176.366 175.510 -0.217 0.000 1.213 568 N CA 0.809 53.667 53.050 -0.320 0.000 0.864 568 N CB 0.278 38.485 38.487 -0.467 0.000 0.999 568 N HN 0.197 nan 8.380 nan 0.000 0.454 569 G N 0.268 108.953 108.800 -0.191 0.000 2.168 569 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 569 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 569 G C -0.016 174.718 174.900 -0.277 0.000 0.997 569 G CA -0.099 44.887 45.100 -0.190 0.000 0.708 569 G HN 0.392 nan 8.290 nan 0.000 0.520 570 I N 1.805 122.248 120.570 -0.211 0.000 2.441 570 I HA 0.242 4.412 4.170 0.000 0.000 0.287 570 I C 0.966 176.996 176.117 -0.145 0.000 1.049 570 I CA -0.975 60.219 61.300 -0.176 0.000 1.381 570 I CB 0.505 38.481 38.000 -0.041 0.000 1.409 570 I HN 0.065 nan 8.210 nan 0.000 0.523 571 H N 4.709 123.799 119.070 0.034 0.000 2.690 571 H HA 0.506 5.062 4.556 0.000 0.000 0.365 571 H C -0.138 175.221 175.328 0.052 0.000 1.142 571 H CA -0.357 55.715 56.048 0.040 0.000 1.417 571 H CB 1.237 31.017 29.762 0.030 0.000 1.446 571 H HN 0.687 nan 8.280 nan 0.000 0.599 572 A N 2.369 125.302 122.820 0.189 0.000 2.398 572 A HA 0.468 4.788 4.320 0.000 0.000 0.301 572 A C -0.872 176.767 177.584 0.092 0.000 1.041 572 A CA -0.641 51.472 52.037 0.127 0.000 0.711 572 A CB 1.192 20.268 19.000 0.127 0.000 1.240 572 A HN 0.402 nan 8.150 nan 0.000 0.420 573 V N 3.535 123.486 119.914 0.062 0.000 2.304 573 V HA 0.347 4.467 4.120 0.000 0.000 0.278 573 V C -0.314 175.778 176.094 -0.002 0.000 1.018 573 V CA -0.453 61.877 62.300 0.050 0.000 0.814 573 V CB 1.020 32.846 31.823 0.006 0.000 1.021 573 V HN 0.642 nan 8.190 nan 0.000 0.440 574 V N 3.740 123.654 119.914 0.000 0.000 2.394 574 V HA 0.566 4.686 4.120 0.000 0.000 0.282 574 V C 1.199 177.198 176.094 -0.158 0.000 1.031 574 V CA 0.271 62.507 62.300 -0.107 0.000 0.881 574 V CB 1.332 33.119 31.823 -0.060 0.000 0.982 574 V HN 0.826 nan 8.190 nan 0.000 0.451 575 G N 2.360 110.843 108.800 -0.528 0.000 2.850 575 G HA2 0.041 4.001 3.960 0.000 0.000 0.211 575 G HA3 0.041 4.001 3.960 0.000 0.000 0.211 575 G C 0.603 175.296 174.900 -0.344 0.000 1.124 575 G CA 0.051 44.806 45.100 -0.574 0.000 0.769 575 G HN 0.615 nan 8.290 nan 0.000 0.535 576 T N 2.878 117.283 114.554 -0.249 0.000 2.831 576 T HA 0.323 4.673 4.350 0.000 0.000 0.291 576 T C 1.081 175.836 174.700 0.091 0.000 0.981 576 T CA 0.468 62.556 62.100 -0.020 0.000 1.174 576 T CB 0.798 69.693 68.868 0.045 0.000 0.929 576 T HN 0.356 nan 8.240 nan 0.000 0.532 577 T N 0.375 114.950 114.554 0.034 0.000 2.753 577 T HA 0.504 4.854 4.350 0.000 0.000 0.309 577 T C 1.369 176.073 174.700 0.007 0.000 1.043 577 T CA -0.260 61.867 62.100 0.044 0.000 0.964 577 T CB 0.184 69.039 68.868 -0.022 0.000 1.206 577 T HN 1.206 nan 8.240 nan 0.000 0.528 578 G N -0.379 108.403 108.800 -0.031 0.000 2.171 578 G HA2 -0.183 3.777 3.960 0.000 0.000 0.238 578 G HA3 -0.183 3.777 3.960 0.000 0.000 0.238 578 G C -0.255 174.504 174.900 -0.236 0.000 1.039 578 G CA -0.477 44.544 45.100 -0.131 0.000 0.759 578 G HN 0.625 nan 8.290 nan 0.000 0.501 579 F N 2.556 122.328 119.950 -0.296 0.000 2.375 579 F HA 0.494 5.021 4.527 0.000 0.000 0.362 579 F C 1.409 176.883 175.800 -0.543 0.000 1.129 579 F CA 0.444 58.108 58.000 -0.561 0.000 1.154 579 F CB 1.064 39.544 39.000 -0.866 0.000 1.205 579 F HN 0.229 nan 8.300 nan 0.000 0.513 580 T N 0.157 114.498 114.554 -0.354 0.000 2.927 580 T HA 0.559 4.909 4.350 0.000 0.000 0.281 580 T C 1.271 175.909 174.700 -0.103 0.000 0.998 580 T CA -0.378 61.618 62.100 -0.173 0.000 1.019 580 T CB 1.700 70.485 68.868 -0.138 0.000 1.061 580 T HN 0.538 nan 8.240 nan 0.000 0.518 581 A N 1.483 124.338 122.820 0.058 0.000 1.884 581 A HA -0.201 4.119 4.320 0.000 0.000 0.219 581 A C 2.329 179.955 177.584 0.070 0.000 1.197 581 A CA 1.942 54.065 52.037 0.144 0.000 0.637 581 A CB -0.991 18.061 19.000 0.086 0.000 0.827 581 A HN 0.985 nan 8.150 nan 0.000 0.450 582 E N 0.339 120.530 120.200 -0.015 0.000 2.070 582 E HA -0.269 4.081 4.350 0.000 0.000 0.197 582 E C 2.080 178.617 176.600 -0.106 0.000 1.004 582 E CA 1.497 57.865 56.400 -0.054 0.000 0.805 582 E CB -0.627 29.034 29.700 -0.066 0.000 0.744 582 E HN 0.692 nan 8.360 nan 0.000 0.451 583 R N -0.103 120.296 120.500 -0.168 0.000 2.083 583 R HA -0.044 4.296 4.340 0.000 0.000 0.237 583 R C 2.582 178.793 176.300 -0.148 0.000 1.137 583 R CA 1.696 57.637 56.100 -0.265 0.000 0.951 583 R CB -0.492 29.526 30.300 -0.469 0.000 0.851 583 R HN 0.201 nan 8.270 nan 0.000 0.434 584 F N 0.979 120.932 119.950 0.005 0.000 2.126 584 F HA -0.268 4.259 4.527 0.000 0.000 0.299 584 F C 2.954 178.693 175.800 -0.101 0.000 1.096 584 F CA 0.831 58.841 58.000 0.018 0.000 1.255 584 F CB -0.068 38.947 39.000 0.025 0.000 0.997 584 F HN 0.068 nan 8.300 nan 0.000 0.479 585 Q N 0.275 120.121 119.800 0.078 0.000 2.135 585 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 585 Q C 2.080 177.960 176.000 -0.202 0.000 0.981 585 Q CA 1.537 57.314 55.803 -0.042 0.000 0.856 585 Q CB -0.385 28.333 28.738 -0.034 0.000 0.902 585 Q HN 0.519 nan 8.270 nan 0.000 0.425 586 Q N -0.548 119.052 119.800 -0.333 0.000 1.993 586 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 586 Q C 2.161 177.423 176.000 -1.231 0.000 0.984 586 Q CA 1.723 57.072 55.803 -0.757 0.000 0.837 586 Q CB -0.007 28.286 28.738 -0.741 0.000 0.902 586 Q HN 0.170 nan 8.270 nan 0.000 0.423 587 V N 1.262 120.735 119.914 -0.735 0.000 2.469 587 V HA -0.261 3.859 4.120 0.000 0.000 0.251 587 V C 2.122 178.125 176.094 -0.151 0.000 1.064 587 V CA 1.722 63.809 62.300 -0.356 0.000 1.066 587 V CB -0.566 31.286 31.823 0.049 0.000 0.667 587 V HN 0.364 nan 8.190 nan 0.000 0.461 588 E N 0.600 120.712 120.200 -0.146 0.000 2.015 588 E HA -0.137 4.213 4.350 0.000 0.000 0.191 588 E C 2.269 178.849 176.600 -0.033 0.000 0.991 588 E CA 1.627 57.995 56.400 -0.053 0.000 0.802 588 E CB -0.448 29.226 29.700 -0.044 0.000 0.759 588 E HN 0.586 nan 8.360 nan 0.000 0.447 589 S N 0.395 116.031 115.700 -0.107 0.000 2.641 589 S HA -0.098 4.372 4.470 0.000 0.000 0.239 589 S C 0.885 175.644 174.600 0.265 0.000 0.972 589 S CA 0.358 58.569 58.200 0.018 0.000 0.954 589 S CB -0.207 62.986 63.200 -0.012 0.000 0.767 589 S HN 0.299 nan 8.310 nan 0.000 0.539 590 W N 0.215 121.538 121.300 0.039 0.000 3.227 590 W HA 0.430 5.090 4.660 0.000 0.000 0.246 590 W C 1.612 178.146 176.519 0.025 0.000 1.007 590 W CA -0.911 56.453 57.345 0.032 0.000 1.925 590 W CB -1.332 28.153 29.460 0.041 0.000 1.062 590 W HN 0.199 nan 8.180 nan 0.000 0.649 591 L N 1.059 122.448 121.223 0.276 0.000 2.129 591 L HA -0.260 4.080 4.340 0.000 0.000 0.212 591 L C 2.366 179.303 176.870 0.112 0.000 1.087 591 L CA 1.823 56.760 54.840 0.161 0.000 0.757 591 L CB -1.202 40.931 42.059 0.123 0.000 0.896 591 L HN -0.166 nan 8.230 nan 0.000 0.434 592 V N -2.275 117.705 119.914 0.109 0.000 2.255 592 V HA -0.262 3.859 4.120 0.000 0.000 0.247 592 V C 2.251 178.386 176.094 0.068 0.000 1.051 592 V CA 1.688 64.033 62.300 0.076 0.000 1.018 592 V CB -1.592 30.273 31.823 0.071 0.000 0.641 592 V HN 0.398 nan 8.190 nan 0.000 0.445 593 A N 0.113 122.985 122.820 0.085 0.000 2.265 593 A HA 0.529 4.849 4.320 0.000 0.000 0.213 593 A C 1.197 178.800 177.584 0.033 0.000 1.255 593 A CA 1.095 53.165 52.037 0.055 0.000 0.862 593 A CB -1.047 17.988 19.000 0.059 0.000 0.852 593 A HN 1.153 nan 8.150 nan 0.000 0.484 594 K N 0.445 120.869 120.400 0.040 0.000 3.118 594 K HA 0.370 4.690 4.320 0.000 0.000 0.199 594 K C -3.067 173.551 176.600 0.030 0.000 1.379 594 K CA -0.367 55.931 56.287 0.019 0.000 0.742 594 K CB -0.851 31.648 32.500 -0.001 0.000 1.201 594 K HN 0.309 nan 8.250 nan 0.000 0.499 595 P HA 0.128 nan 4.420 nan 0.000 0.285 595 P C 0.275 177.599 177.300 0.040 0.000 1.282 595 P CA 0.346 63.471 63.100 0.041 0.000 0.778 595 P CB 0.538 32.259 31.700 0.034 0.000 1.222 596 N N -3.631 115.102 118.700 0.054 0.000 2.955 596 N HA -0.113 4.627 4.740 0.000 0.000 0.230 596 N C -0.681 174.907 175.510 0.129 0.000 0.891 596 N CA 1.121 54.213 53.050 0.071 0.000 1.002 596 N CB -1.031 37.480 38.487 0.040 0.000 1.063 596 N HN 0.445 nan 8.380 nan 0.000 0.601 597 T N 0.669 115.289 114.554 0.110 0.000 2.824 597 T HA 0.508 4.858 4.350 0.000 0.000 0.280 597 T C -0.315 174.530 174.700 0.241 0.000 0.995 597 T CA -0.233 61.946 62.100 0.131 0.000 1.009 597 T CB 2.003 70.871 68.868 -0.000 0.000 0.955 597 T HN 0.039 nan 8.240 nan 0.000 0.452 598 S N 1.732 117.727 115.700 0.492 0.000 2.501 598 S HA 0.743 5.213 4.470 0.000 0.000 0.301 598 S C -0.743 173.987 174.600 0.217 0.000 1.096 598 S CA -0.719 57.626 58.200 0.241 0.000 1.063 598 S CB 1.554 64.764 63.200 0.017 0.000 1.042 598 S HN 0.487 nan 8.310 nan 0.000 0.494 599 V N 3.313 123.296 119.914 0.115 0.000 2.612 599 V HA 0.479 4.599 4.120 0.000 0.000 0.301 599 V C -0.974 175.144 176.094 0.040 0.000 1.059 599 V CA -0.565 61.793 62.300 0.096 0.000 0.886 599 V CB 1.702 33.594 31.823 0.115 0.000 1.007 599 V HN 0.795 nan 8.190 nan 0.000 0.426 600 L N 6.463 127.706 121.223 0.033 0.000 2.333 600 L HA 0.729 5.069 4.340 0.000 0.000 0.280 600 L C -1.124 175.732 176.870 -0.023 0.000 1.004 600 L CA -0.268 54.573 54.840 0.002 0.000 0.820 600 L CB 1.426 43.507 42.059 0.038 0.000 1.247 600 L HN 0.588 nan 8.230 nan 0.000 0.416 601 I N 4.977 125.476 120.570 -0.119 0.000 2.465 601 I HA 0.724 4.895 4.170 0.000 0.000 0.291 601 I C -0.432 175.524 176.117 -0.269 0.000 1.014 601 I CA -0.457 60.700 61.300 -0.238 0.000 1.093 601 I CB 1.993 39.752 38.000 -0.400 0.000 1.267 601 I HN 0.689 nan 8.210 nan 0.000 0.431 602 A N 7.753 130.346 122.820 -0.378 0.000 2.427 602 A HA 0.687 5.007 4.320 0.000 0.000 0.298 602 A C -2.207 175.104 177.584 -0.455 0.000 1.036 602 A CA -1.195 50.523 52.037 -0.532 0.000 0.701 602 A CB 1.377 19.767 19.000 -1.016 0.000 1.250 602 A HN 0.542 nan 8.150 nan 0.000 0.412 603 P HA -0.042 nan 4.420 nan 0.000 0.226 603 P C -0.121 177.081 177.300 -0.163 0.000 1.153 603 P CA 0.892 63.896 63.100 -0.160 0.000 0.777 603 P CB 0.308 31.959 31.700 -0.083 0.000 0.794 604 N N -1.216 117.328 118.700 -0.260 0.000 2.493 604 N HA 0.129 4.869 4.740 0.000 0.000 0.279 604 N C -0.785 174.604 175.510 -0.201 0.000 1.082 604 N CA -0.438 52.534 53.050 -0.130 0.000 0.963 604 N CB 0.653 39.135 38.487 -0.008 0.000 1.627 604 N HN -0.268 nan 8.380 nan 0.000 0.499 605 F N 0.780 120.833 119.950 0.172 0.000 2.727 605 F HA 0.375 4.902 4.527 0.000 0.000 0.302 605 F C 1.521 177.472 175.800 0.252 0.000 1.097 605 F CA -0.154 57.971 58.000 0.210 0.000 1.330 605 F CB 0.525 39.683 39.000 0.265 0.000 1.084 605 F HN 0.440 nan 8.300 nan 0.000 0.578 606 A N 0.762 123.856 122.820 0.457 0.000 2.409 606 A HA 0.197 4.517 4.320 0.000 0.000 0.262 606 A C 1.306 178.910 177.584 0.035 0.000 1.113 606 A CA -0.287 51.889 52.037 0.231 0.000 0.790 606 A CB 0.048 19.181 19.000 0.222 0.000 1.046 606 A HN 0.360 nan 8.150 nan 0.000 0.496 607 I N 3.459 124.050 120.570 0.035 0.000 2.226 607 I HA -0.107 4.063 4.170 0.000 0.000 0.245 607 I C 2.152 178.216 176.117 -0.090 0.000 1.100 607 I CA 2.457 63.745 61.300 -0.021 0.000 1.374 607 I CB -0.530 37.476 38.000 0.011 0.000 1.057 607 I HN 0.645 nan 8.210 nan 0.000 0.413 608 G N -0.118 108.643 108.800 -0.066 0.000 2.442 608 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 608 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 608 G C 1.725 176.413 174.900 -0.354 0.000 1.141 608 G CA 0.819 45.886 45.100 -0.054 0.000 0.763 608 G HN 0.624 nan 8.290 nan 0.000 0.554 609 A N 0.180 122.531 122.820 -0.782 0.000 1.873 609 A HA 0.095 4.415 4.320 0.000 0.000 0.215 609 A C 2.607 180.037 177.584 -0.257 0.000 1.186 609 A CA 1.792 53.478 52.037 -0.585 0.000 0.616 609 A CB -0.657 18.055 19.000 -0.479 0.000 0.823 609 A HN 0.261 nan 8.150 nan 0.000 0.442 610 V N 0.247 120.033 119.914 -0.214 0.000 2.332 610 V HA -0.272 3.848 4.120 0.000 0.000 0.248 610 V C 2.550 178.519 176.094 -0.208 0.000 1.055 610 V CA 1.958 64.154 62.300 -0.173 0.000 1.038 610 V CB -0.831 30.899 31.823 -0.155 0.000 0.651 610 V HN 0.554 nan 8.190 nan 0.000 0.450 611 L N -0.327 120.733 121.223 -0.272 0.000 2.093 611 L HA -0.143 4.197 4.340 0.000 0.000 0.208 611 L C 2.651 179.156 176.870 -0.609 0.000 1.085 611 L CA 1.491 56.031 54.840 -0.500 0.000 0.755 611 L CB -0.567 41.234 42.059 -0.430 0.000 0.904 611 L HN 0.312 nan 8.230 nan 0.000 0.435 612 S N -0.185 115.362 115.700 -0.254 0.000 2.359 612 S HA -0.179 4.291 4.470 0.000 0.000 0.224 612 S C 1.972 176.571 174.600 -0.002 0.000 1.035 612 S CA 1.480 59.654 58.200 -0.043 0.000 1.018 612 S CB -0.184 63.038 63.200 0.036 0.000 0.876 612 S HN 0.356 nan 8.310 nan 0.000 0.448 613 M N 0.240 119.818 119.600 -0.037 0.000 2.229 613 M HA -0.113 4.367 4.480 0.000 0.000 0.264 613 M C 2.154 178.479 176.300 0.041 0.000 1.063 613 M CA 1.518 56.827 55.300 0.016 0.000 1.114 613 M CB -0.799 31.795 32.600 -0.011 0.000 1.387 613 M HN 0.354 nan 8.290 nan 0.000 0.420 614 H N 0.680 119.655 119.070 -0.159 0.000 2.321 614 H HA -0.067 4.489 4.556 0.000 0.000 0.300 614 H C 1.694 177.046 175.328 0.040 0.000 1.087 614 H CA 1.999 57.963 56.048 -0.139 0.000 1.319 614 H CB -0.329 29.243 29.762 -0.317 0.000 1.379 614 H HN 0.323 nan 8.280 nan 0.000 0.501 615 F N -0.269 119.713 119.950 0.053 0.000 2.186 615 F HA -0.078 4.449 4.527 0.000 0.000 0.299 615 F C 2.818 178.643 175.800 0.042 0.000 1.090 615 F CA 0.172 58.176 58.000 0.006 0.000 1.307 615 F CB -0.326 38.718 39.000 0.074 0.000 1.019 615 F HN 0.306 nan 8.300 nan 0.000 0.489 616 A N 0.422 123.429 122.820 0.311 0.000 1.883 616 A HA -0.223 4.097 4.320 0.000 0.000 0.217 616 A C 2.255 179.991 177.584 0.254 0.000 1.186 616 A CA 1.571 53.839 52.037 0.384 0.000 0.624 616 A CB -0.626 18.572 19.000 0.331 0.000 0.822 616 A HN 0.172 nan 8.150 nan 0.000 0.444 617 K N -0.502 119.983 120.400 0.143 0.000 2.063 617 K HA -0.191 4.129 4.320 0.000 0.000 0.208 617 K C 2.254 178.885 176.600 0.052 0.000 1.048 617 K CA 1.928 58.264 56.287 0.081 0.000 0.928 617 K CB -0.257 32.261 32.500 0.030 0.000 0.713 617 K HN 0.725 nan 8.250 nan 0.000 0.442 618 Q N -0.843 118.976 119.800 0.032 0.000 2.172 618 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 618 Q C 1.845 177.922 176.000 0.129 0.000 0.964 618 Q CA 1.205 57.040 55.803 0.055 0.000 0.855 618 Q CB 0.047 28.799 28.738 0.023 0.000 0.918 618 Q HN 0.265 nan 8.270 nan 0.000 0.444 619 A N 0.757 123.589 122.820 0.020 0.000 2.081 619 A HA 0.239 4.559 4.320 0.000 0.000 0.214 619 A C 2.236 179.748 177.584 -0.119 0.000 1.158 619 A CA 0.782 52.789 52.037 -0.050 0.000 0.724 619 A CB -0.325 18.433 19.000 -0.403 0.000 0.826 619 A HN 0.318 nan 8.150 nan 0.000 0.463 620 A N 0.918 123.656 122.820 -0.136 0.000 1.884 620 A HA -0.265 4.055 4.320 0.000 0.000 0.219 620 A C 2.200 179.851 177.584 0.113 0.000 1.197 620 A CA 1.804 53.897 52.037 0.092 0.000 0.637 620 A CB -0.590 18.532 19.000 0.203 0.000 0.827 620 A HN 0.511 nan 8.150 nan 0.000 0.450 621 R N -1.715 118.769 120.500 -0.026 0.000 2.152 621 R HA -0.108 4.232 4.340 0.000 0.000 0.232 621 R C 1.425 177.546 176.300 -0.299 0.000 1.117 621 R CA 1.401 57.382 56.100 -0.199 0.000 0.981 621 R CB -0.465 29.605 30.300 -0.384 0.000 0.870 621 R HN 0.644 nan 8.270 nan 0.000 0.451 622 F N -0.735 119.132 119.950 -0.138 0.000 2.811 622 F HA 0.118 4.645 4.527 0.000 0.000 0.301 622 F C 0.371 175.775 175.800 -0.660 0.000 1.151 622 F CA 0.300 58.061 58.000 -0.399 0.000 1.412 622 F CB 0.141 38.803 39.000 -0.564 0.000 1.113 622 F HN -0.186 nan 8.300 nan 0.000 0.579 623 F N -0.831 119.184 119.950 0.108 0.000 2.593 623 F HA 0.307 4.834 4.527 0.000 0.000 0.320 623 F C 0.697 176.569 175.800 0.119 0.000 1.060 623 F CA -1.246 56.835 58.000 0.134 0.000 0.940 623 F CB 1.148 40.277 39.000 0.214 0.000 1.268 623 F HN -0.298 nan 8.300 nan 0.000 0.475 624 D N -0.322 120.261 120.400 0.305 0.000 2.162 624 D HA 0.028 4.668 4.640 0.000 0.000 0.205 624 D C -0.033 176.382 176.300 0.192 0.000 0.964 624 D CA 1.111 55.224 54.000 0.188 0.000 0.847 624 D CB 0.102 40.986 40.800 0.139 0.000 0.988 624 D HN 0.221 nan 8.370 nan 0.000 0.480 625 S N -0.553 115.282 115.700 0.226 0.000 2.537 625 S HA 0.813 5.283 4.470 0.000 0.000 0.301 625 S C -0.644 174.051 174.600 0.160 0.000 1.092 625 S CA -0.875 57.419 58.200 0.156 0.000 1.048 625 S CB 2.123 65.385 63.200 0.105 0.000 1.053 625 S HN 0.253 nan 8.310 nan 0.000 0.501 626 A N 2.125 124.982 122.820 0.061 0.000 2.465 626 A HA 0.733 5.053 4.320 0.000 0.000 0.292 626 A C -1.018 176.497 177.584 -0.115 0.000 1.041 626 A CA -0.679 51.302 52.037 -0.094 0.000 0.718 626 A CB 1.218 20.224 19.000 0.010 0.000 1.266 626 A HN 0.723 nan 8.150 nan 0.000 0.403 627 E N 0.559 120.644 120.200 -0.191 0.000 2.408 627 E HA 0.602 4.952 4.350 0.000 0.000 0.275 627 E C -1.518 175.011 176.600 -0.118 0.000 0.935 627 E CA -0.882 55.463 56.400 -0.092 0.000 0.775 627 E CB 2.752 32.459 29.700 0.012 0.000 1.277 627 E HN 0.410 nan 8.360 nan 0.000 0.455 628 V N 2.741 122.630 119.914 -0.042 0.000 2.487 628 V HA 0.478 4.598 4.120 0.000 0.000 0.298 628 V C -0.378 175.758 176.094 0.069 0.000 1.028 628 V CA -0.621 61.665 62.300 -0.022 0.000 0.860 628 V CB 1.436 33.242 31.823 -0.030 0.000 0.991 628 V HN 0.523 nan 8.190 nan 0.000 0.427 629 I N 4.357 124.968 120.570 0.069 0.000 2.389 629 I HA 0.519 4.689 4.170 0.000 0.000 0.288 629 I C -0.243 175.932 176.117 0.095 0.000 0.999 629 I CA -0.338 61.025 61.300 0.105 0.000 1.129 629 I CB 1.775 39.809 38.000 0.056 0.000 1.288 629 I HN 0.648 nan 8.210 nan 0.000 0.444 630 E N 8.126 128.400 120.200 0.123 0.000 2.222 630 E HA 0.574 4.924 4.350 0.000 0.000 0.267 630 E C -2.062 174.647 176.600 0.181 0.000 0.884 630 E CA -0.703 55.798 56.400 0.168 0.000 0.764 630 E CB 2.197 32.015 29.700 0.197 0.000 1.169 630 E HN 0.444 nan 8.360 nan 0.000 0.413 631 L N 4.064 125.382 121.223 0.160 0.000 2.409 631 L HA 0.492 4.832 4.340 0.000 0.000 0.272 631 L C -0.768 176.122 176.870 0.033 0.000 0.980 631 L CA -0.516 54.394 54.840 0.117 0.000 0.826 631 L CB 1.763 43.836 42.059 0.024 0.000 1.268 631 L HN 0.569 nan 8.230 nan 0.000 0.407 632 H N -1.335 117.779 119.070 0.073 0.000 2.949 632 H HA 0.560 5.116 4.556 0.000 0.000 0.356 632 H C -0.731 174.581 175.328 -0.025 0.000 1.212 632 H CA -0.937 55.124 56.048 0.021 0.000 1.136 632 H CB 1.171 30.841 29.762 -0.153 0.000 1.869 632 H HN 0.727 nan 8.280 nan 0.000 0.556 633 H N -0.111 119.111 119.070 0.253 0.000 2.852 633 H HA 0.083 4.639 4.556 0.000 0.000 0.362 633 H C -2.025 173.339 175.328 0.060 0.000 1.122 633 H CA -1.693 54.448 56.048 0.154 0.000 1.419 633 H CB 0.143 30.045 29.762 0.234 0.000 1.401 633 H HN 0.364 nan 8.280 nan 0.000 0.609 634 P HA -0.065 nan 4.420 nan 0.000 0.258 634 P C -0.113 177.079 177.300 -0.179 0.000 1.319 634 P CA 0.812 63.828 63.100 -0.139 0.000 0.785 634 P CB 0.069 31.658 31.700 -0.185 0.000 1.252 635 H N -1.625 117.679 119.070 0.390 0.000 2.652 635 H HA 0.228 4.784 4.556 0.000 0.000 0.274 635 H C 0.778 176.279 175.328 0.290 0.000 1.021 635 H CA -0.288 55.967 56.048 0.346 0.000 1.187 635 H CB 0.694 30.648 29.762 0.320 0.000 1.505 635 H HN 0.171 nan 8.280 nan 0.000 0.530 636 K N 1.396 121.884 120.400 0.145 0.000 2.368 636 K HA 0.243 4.563 4.320 0.000 0.000 0.282 636 K C 0.792 177.408 176.600 0.026 0.000 1.035 636 K CA 0.054 56.344 56.287 0.006 0.000 0.973 636 K CB 1.192 33.529 32.500 -0.271 0.000 0.957 636 K HN 0.132 nan 8.250 nan 0.000 0.474 637 A N 3.834 126.681 122.820 0.044 0.000 1.975 637 A HA -0.045 4.275 4.320 0.000 0.000 0.215 637 A C 0.246 177.823 177.584 -0.011 0.000 1.170 637 A CA 0.856 52.916 52.037 0.040 0.000 0.656 637 A CB -0.007 19.045 19.000 0.088 0.000 0.821 637 A HN 0.829 nan 8.150 nan 0.000 0.449 638 D N -0.533 119.834 120.400 -0.055 0.000 2.185 638 D HA 0.580 5.220 4.640 0.000 0.000 0.247 638 D C -0.641 175.604 176.300 -0.092 0.000 1.027 638 D CA -0.091 53.865 54.000 -0.073 0.000 0.861 638 D CB 1.740 42.485 40.800 -0.091 0.000 1.202 638 D HN 0.178 nan 8.370 nan 0.000 0.453 639 A N 2.781 125.560 122.820 -0.068 0.000 2.408 639 A HA 0.608 4.928 4.320 0.000 0.000 0.295 639 A C -2.474 175.081 177.584 -0.048 0.000 1.040 639 A CA -1.002 50.998 52.037 -0.061 0.000 0.707 639 A CB 1.277 20.253 19.000 -0.039 0.000 1.235 639 A HN 0.602 nan 8.150 nan 0.000 0.418 640 P HA 0.458 nan 4.420 nan 0.000 0.279 640 P C 0.335 177.586 177.300 -0.082 0.000 1.276 640 P CA -0.221 62.849 63.100 -0.050 0.000 0.801 640 P CB 0.783 32.465 31.700 -0.029 0.000 1.127 641 S N -1.322 114.313 115.700 -0.108 0.000 2.576 641 S HA 0.144 4.614 4.470 0.000 0.000 0.272 641 S C 1.614 176.175 174.600 -0.065 0.000 1.352 641 S CA 0.062 58.167 58.200 -0.159 0.000 1.021 641 S CB -0.003 63.089 63.200 -0.181 0.000 0.887 641 S HN 0.678 nan 8.310 nan 0.000 0.542 642 G N 0.887 109.652 108.800 -0.060 0.000 2.422 642 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 642 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 642 G C 1.266 176.165 174.900 -0.002 0.000 1.146 642 G CA 1.106 46.191 45.100 -0.025 0.000 0.769 642 G HN 0.759 nan 8.290 nan 0.000 0.547 643 T N 1.676 116.237 114.554 0.013 0.000 2.746 643 T HA 0.018 4.368 4.350 0.000 0.000 0.267 643 T C 2.830 177.552 174.700 0.037 0.000 1.039 643 T CA 1.495 63.613 62.100 0.029 0.000 1.142 643 T CB -0.380 68.529 68.868 0.070 0.000 0.866 643 T HN 0.371 nan 8.240 nan 0.000 0.444 644 A N 1.607 124.457 122.820 0.048 0.000 1.883 644 A HA 0.101 4.421 4.320 0.000 0.000 0.217 644 A C 2.669 180.262 177.584 0.015 0.000 1.186 644 A CA 1.952 54.013 52.037 0.041 0.000 0.624 644 A CB -1.203 17.826 19.000 0.048 0.000 0.822 644 A HN 0.512 nan 8.150 nan 0.000 0.444 645 A N -0.894 121.928 122.820 0.004 0.000 1.933 645 A HA -0.164 4.156 4.320 0.000 0.000 0.218 645 A C 2.300 179.890 177.584 0.009 0.000 1.175 645 A CA 1.599 53.636 52.037 -0.001 0.000 0.628 645 A CB -0.480 18.516 19.000 -0.007 0.000 0.814 645 A HN 0.474 nan 8.150 nan 0.000 0.444 646 R N -0.909 119.600 120.500 0.014 0.000 2.090 646 R HA -0.085 4.255 4.340 0.000 0.000 0.228 646 R C 2.151 178.462 176.300 0.019 0.000 1.110 646 R CA 1.804 57.914 56.100 0.017 0.000 0.973 646 R CB -0.528 29.778 30.300 0.011 0.000 0.869 646 R HN 0.557 nan 8.270 nan 0.000 0.440 647 T N 0.697 115.264 114.554 0.022 0.000 2.746 647 T HA -0.101 4.249 4.350 0.000 0.000 0.267 647 T C 1.826 176.546 174.700 0.033 0.000 1.039 647 T CA 1.348 63.468 62.100 0.033 0.000 1.142 647 T CB -0.215 68.674 68.868 0.035 0.000 0.866 647 T HN 0.362 nan 8.240 nan 0.000 0.444 648 A N 1.562 124.392 122.820 0.016 0.000 1.902 648 A HA -0.124 4.196 4.320 0.000 0.000 0.217 648 A C 2.273 179.870 177.584 0.021 0.000 1.181 648 A CA 1.734 53.776 52.037 0.009 0.000 0.623 648 A CB -0.478 18.517 19.000 -0.010 0.000 0.818 648 A HN 0.422 nan 8.150 nan 0.000 0.443 649 K N -0.526 119.886 120.400 0.020 0.000 2.057 649 K HA -0.015 4.305 4.320 0.000 0.000 0.207 649 K C 1.882 178.501 176.600 0.031 0.000 1.049 649 K CA 1.283 57.584 56.287 0.022 0.000 0.931 649 K CB -0.313 32.198 32.500 0.020 0.000 0.714 649 K HN 0.483 nan 8.250 nan 0.000 0.440 650 L N 0.601 121.847 121.223 0.038 0.000 2.017 650 L HA -0.210 4.130 4.340 0.000 0.000 0.208 650 L C 2.304 179.216 176.870 0.071 0.000 1.073 650 L CA 1.225 56.094 54.840 0.048 0.000 0.745 650 L CB -0.398 41.692 42.059 0.053 0.000 0.894 650 L HN 0.223 nan 8.230 nan 0.000 0.432 651 I N -0.075 120.551 120.570 0.094 0.000 2.142 651 I HA -0.301 3.869 4.170 0.000 0.000 0.240 651 I C 2.778 178.956 176.117 0.102 0.000 1.078 651 I CA 1.307 62.691 61.300 0.138 0.000 1.343 651 I CB -0.440 37.654 38.000 0.156 0.000 1.046 651 I HN 0.208 nan 8.210 nan 0.000 0.405 652 A N -0.207 122.654 122.820 0.067 0.000 2.019 652 A HA -0.242 4.078 4.320 0.000 0.000 0.219 652 A C 2.329 179.936 177.584 0.039 0.000 1.164 652 A CA 1.666 53.732 52.037 0.049 0.000 0.644 652 A CB -0.511 18.508 19.000 0.031 0.000 0.805 652 A HN 0.470 nan 8.150 nan 0.000 0.449 653 E N -0.063 120.158 120.200 0.036 0.000 2.216 653 E HA 0.007 4.357 4.350 0.000 0.000 0.192 653 E C 1.935 178.549 176.600 0.023 0.000 0.988 653 E CA 0.851 57.265 56.400 0.024 0.000 0.834 653 E CB -0.101 29.611 29.700 0.020 0.000 0.772 653 E HN 0.508 nan 8.360 nan 0.000 0.479 654 A N 0.739 123.581 122.820 0.036 0.000 2.072 654 A HA 0.018 4.338 4.320 0.000 0.000 0.216 654 A C 1.792 179.384 177.584 0.014 0.000 1.156 654 A CA 0.327 52.380 52.037 0.026 0.000 0.701 654 A CB -0.079 18.948 19.000 0.045 0.000 0.816 654 A HN 0.048 nan 8.150 nan 0.000 0.458 655 R N -0.763 119.756 120.500 0.031 0.000 2.586 655 R HA 0.197 4.537 4.340 0.000 0.000 0.306 655 R C 1.182 177.489 176.300 0.011 0.000 1.079 655 R CA -0.154 55.960 56.100 0.023 0.000 1.083 655 R CB 0.097 30.432 30.300 0.058 0.000 1.306 655 R HN 0.307 nan 8.270 nan 0.000 0.567 656 K N 0.835 121.237 120.400 0.004 0.000 2.049 656 K HA -0.194 4.126 4.320 0.000 0.000 0.219 656 K C 1.894 178.492 176.600 -0.004 0.000 1.056 656 K CA 2.236 58.523 56.287 0.000 0.000 0.946 656 K CB -0.514 31.984 32.500 -0.005 0.000 0.723 656 K HN 0.373 nan 8.250 nan 0.000 0.453 657 G N -0.284 108.509 108.800 -0.013 0.000 2.511 657 G HA2 0.034 3.994 3.960 0.000 0.000 0.217 657 G HA3 0.034 3.994 3.960 0.000 0.000 0.217 657 G C 0.319 175.211 174.900 -0.013 0.000 1.133 657 G CA 0.138 45.229 45.100 -0.015 0.000 0.792 657 G HN 0.135 nan 8.290 nan 0.000 0.539 658 L N 1.704 122.920 121.223 -0.011 0.000 2.464 658 L HA 0.277 4.617 4.340 0.000 0.000 0.264 658 L C -1.397 175.478 176.870 0.008 0.000 1.199 658 L CA -1.744 53.093 54.840 -0.005 0.000 0.818 658 L CB 0.191 42.249 42.059 -0.002 0.000 1.102 658 L HN 0.029 nan 8.230 nan 0.000 0.473 659 P HA 0.238 nan 4.420 nan 0.000 0.274 659 P C -2.558 174.759 177.300 0.027 0.000 1.256 659 P CA -1.044 62.066 63.100 0.016 0.000 0.795 659 P CB -0.245 31.465 31.700 0.015 0.000 1.038 660 P HA 0.123 nan 4.420 nan 0.000 0.274 660 P C -0.345 176.979 177.300 0.040 0.000 1.256 660 P CA -0.360 62.758 63.100 0.032 0.000 0.795 660 P CB 0.322 32.036 31.700 0.023 0.000 1.038 661 N N 1.432 120.159 118.700 0.045 0.000 2.412 661 N HA 0.094 4.834 4.740 0.000 0.000 0.254 661 N C -1.834 173.702 175.510 0.043 0.000 1.232 661 N CA -0.576 52.506 53.050 0.053 0.000 0.880 661 N CB -0.858 37.658 38.487 0.049 0.000 1.076 661 N HN 0.373 nan 8.380 nan 0.000 0.458 662 P HA 0.215 nan 4.420 nan 0.000 0.281 662 P C -0.989 176.332 177.300 0.035 0.000 1.252 662 P CA -0.048 63.075 63.100 0.038 0.000 0.778 662 P CB 0.882 32.607 31.700 0.042 0.000 0.895 663 D N 2.093 122.510 120.400 0.028 0.000 2.613 663 D HA 0.356 4.996 4.640 0.000 0.000 0.230 663 D C -0.101 176.212 176.300 0.021 0.000 1.365 663 D CA -0.602 53.414 54.000 0.026 0.000 0.976 663 D CB 1.349 42.165 40.800 0.026 0.000 1.415 663 D HN 0.233 nan 8.370 nan 0.000 0.589 664 A N 2.770 125.602 122.820 0.020 0.000 2.370 664 A HA 0.213 4.533 4.320 0.000 0.000 0.238 664 A C 0.750 178.343 177.584 0.015 0.000 1.289 664 A CA -0.078 51.968 52.037 0.016 0.000 0.885 664 A CB -0.271 18.738 19.000 0.016 0.000 0.961 664 A HN 0.431 nan 8.150 nan 0.000 0.499 665 T N 1.657 116.220 114.554 0.016 0.000 2.758 665 T HA 0.157 4.507 4.350 0.000 0.000 0.281 665 T C 1.570 176.277 174.700 0.013 0.000 0.963 665 T CA 0.816 62.926 62.100 0.015 0.000 1.201 665 T CB 0.539 69.418 68.868 0.019 0.000 0.906 665 T HN 0.661 nan 8.240 nan 0.000 0.528 666 S N 2.605 118.311 115.700 0.011 0.000 2.438 666 S HA 0.075 4.545 4.470 0.000 0.000 0.220 666 S C 1.053 175.658 174.600 0.008 0.000 1.045 666 S CA 0.044 58.249 58.200 0.009 0.000 0.940 666 S CB -0.004 63.201 63.200 0.008 0.000 0.863 666 S HN 0.708 nan 8.310 nan 0.000 0.539 667 T N 0.698 115.257 114.554 0.008 0.000 2.855 667 T HA 0.720 5.070 4.350 0.000 0.000 0.281 667 T C -0.506 174.200 174.700 0.009 0.000 1.007 667 T CA -0.294 61.810 62.100 0.008 0.000 1.009 667 T CB 1.554 70.425 68.868 0.006 0.000 0.983 667 T HN 0.683 nan 8.240 nan 0.000 0.455 668 S N 2.383 118.088 115.700 0.009 0.000 2.543 668 S HA 0.493 4.963 4.470 0.000 0.000 0.274 668 S C -1.283 173.323 174.600 0.010 0.000 1.149 668 S CA -1.053 57.154 58.200 0.011 0.000 0.866 668 S CB 0.881 64.090 63.200 0.015 0.000 1.111 668 S HN 0.815 nan 8.310 nan 0.000 0.457 669 L N 2.744 123.974 121.223 0.011 0.000 2.397 669 L HA 0.417 4.757 4.340 0.000 0.000 0.271 669 L C -2.063 174.815 176.870 0.013 0.000 1.148 669 L CA -2.021 52.825 54.840 0.010 0.000 0.825 669 L CB 0.599 42.664 42.059 0.010 0.000 1.117 669 L HN 0.560 nan 8.230 nan 0.000 0.456 670 P HA 0.013 nan 4.420 nan 0.000 0.260 670 P C 0.653 177.962 177.300 0.014 0.000 1.185 670 P CA 0.825 63.931 63.100 0.010 0.000 0.763 670 P CB 0.546 32.250 31.700 0.007 0.000 0.776 671 G N 3.264 112.073 108.800 0.016 0.000 2.176 671 G HA2 -0.338 3.622 3.960 0.000 0.000 0.253 671 G HA3 -0.338 3.622 3.960 0.000 0.000 0.253 671 G C 1.186 176.114 174.900 0.046 0.000 0.979 671 G CA 0.363 45.476 45.100 0.022 0.000 0.641 671 G HN 0.653 nan 8.290 nan 0.000 0.530 672 A N -0.006 122.842 122.820 0.047 0.000 1.972 672 A HA 0.073 4.393 4.320 0.000 0.000 0.219 672 A C 2.101 179.760 177.584 0.125 0.000 1.169 672 A CA 1.854 53.930 52.037 0.064 0.000 0.635 672 A CB -0.243 18.780 19.000 0.038 0.000 0.810 672 A HN 0.349 nan 8.150 nan 0.000 0.446 673 R N -0.157 120.409 120.500 0.109 0.000 2.449 673 R HA 0.251 4.591 4.340 0.000 0.000 0.262 673 R C 1.037 177.366 176.300 0.048 0.000 1.006 673 R CA 0.541 56.731 56.100 0.150 0.000 1.104 673 R CB -1.272 29.069 30.300 0.068 0.000 1.206 673 R HN 0.651 nan 8.270 nan 0.000 0.538 674 G N 0.787 109.598 108.800 0.019 0.000 2.806 674 G HA2 -0.287 3.673 3.960 0.000 0.000 0.236 674 G HA3 -0.287 3.673 3.960 0.000 0.000 0.236 674 G C -0.319 174.480 174.900 -0.169 0.000 1.387 674 G CA -0.302 44.665 45.100 -0.221 0.000 0.884 674 G HN 0.486 nan 8.290 nan 0.000 0.560 675 A N -0.238 122.475 122.820 -0.178 0.000 2.340 675 A HA 0.570 4.890 4.320 0.000 0.000 0.268 675 A C 0.380 177.896 177.584 -0.113 0.000 1.100 675 A CA 0.587 52.558 52.037 -0.110 0.000 0.803 675 A CB 0.759 19.710 19.000 -0.082 0.000 1.043 675 A HN 0.936 nan 8.150 nan 0.000 0.488 676 D N 2.103 122.460 120.400 -0.071 0.000 2.359 676 D HA 0.353 4.993 4.640 0.000 0.000 0.230 676 D C -1.228 175.047 176.300 -0.043 0.000 1.118 676 D CA -0.047 53.919 54.000 -0.056 0.000 0.844 676 D CB 1.112 41.891 40.800 -0.036 0.000 1.059 676 D HN 0.092 nan 8.370 nan 0.000 0.493 677 V N 4.535 124.424 119.914 -0.042 0.000 2.266 677 V HA 0.115 4.235 4.120 0.000 0.000 0.271 677 V C -0.380 175.705 176.094 -0.015 0.000 1.032 677 V CA -0.679 61.605 62.300 -0.027 0.000 0.806 677 V CB 0.856 32.662 31.823 -0.028 0.000 1.052 677 V HN 0.616 nan 8.190 nan 0.000 0.449 678 D N 4.027 124.422 120.400 -0.009 0.000 2.746 678 D HA -0.176 4.464 4.640 0.000 0.000 0.236 678 D C 1.358 177.659 176.300 0.002 0.000 1.129 678 D CA 1.819 55.818 54.000 -0.001 0.000 0.691 678 D CB -1.248 39.555 40.800 0.005 0.000 1.077 678 D HN 1.215 nan 8.370 nan 0.000 0.432 679 G N -1.431 107.366 108.800 -0.004 0.000 2.176 679 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 679 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 679 G C 0.182 175.081 174.900 -0.003 0.000 0.979 679 G CA 0.235 45.335 45.100 -0.001 0.000 0.641 679 G HN 0.472 nan 8.290 nan 0.000 0.530 680 I N 1.635 122.198 120.570 -0.012 0.000 2.330 680 I HA 0.350 4.520 4.170 0.000 0.000 0.289 680 I C -2.288 173.795 176.117 -0.057 0.000 1.001 680 I CA -3.155 58.131 61.300 -0.022 0.000 1.193 680 I CB 1.170 39.160 38.000 -0.015 0.000 1.345 680 I HN -0.174 nan 8.210 nan 0.000 0.461 681 P HA 0.180 nan 4.420 nan 0.000 0.271 681 P C -0.655 176.508 177.300 -0.227 0.000 1.216 681 P CA -0.052 62.951 63.100 -0.162 0.000 0.771 681 P CB 0.828 32.456 31.700 -0.120 0.000 0.864 682 V N 4.548 124.274 119.914 -0.314 0.000 2.531 682 V HA 0.303 4.423 4.120 0.000 0.000 0.301 682 V C -0.231 175.650 176.094 -0.355 0.000 1.034 682 V CA -0.578 61.579 62.300 -0.239 0.000 0.865 682 V CB 1.371 33.129 31.823 -0.109 0.000 0.995 682 V HN 0.581 nan 8.190 nan 0.000 0.424 683 H N 3.211 122.278 119.070 -0.004 0.000 2.466 683 H HA 0.718 5.274 4.556 0.000 0.000 0.338 683 H C -0.121 175.216 175.328 0.015 0.000 1.091 683 H CA -0.375 55.673 56.048 0.000 0.000 1.207 683 H CB 2.256 32.015 29.762 -0.005 0.000 1.466 683 H HN 0.757 nan 8.280 nan 0.000 0.493 684 A N 3.943 126.831 122.820 0.113 0.000 2.273 684 A HA 0.474 4.794 4.320 0.000 0.000 0.315 684 A C -0.310 177.320 177.584 0.077 0.000 1.256 684 A CA -0.629 51.459 52.037 0.084 0.000 0.851 684 A CB 0.526 19.548 19.000 0.037 0.000 1.172 684 A HN 0.424 nan 8.150 nan 0.000 0.508 685 V N 4.127 124.092 119.914 0.086 0.000 2.398 685 V HA 0.462 4.582 4.120 0.000 0.000 0.286 685 V C -0.142 175.986 176.094 0.058 0.000 1.026 685 V CA -0.689 61.645 62.300 0.056 0.000 0.868 685 V CB 1.386 33.231 31.823 0.037 0.000 0.982 685 V HN 0.810 nan 8.190 nan 0.000 0.443 686 R N 4.665 125.183 120.500 0.029 0.000 2.310 686 R HA 0.593 4.933 4.340 0.000 0.000 0.316 686 R C -1.238 175.066 176.300 0.007 0.000 1.004 686 R CA -0.468 55.642 56.100 0.016 0.000 0.900 686 R CB 1.436 31.732 30.300 -0.006 0.000 1.152 686 R HN 0.570 nan 8.270 nan 0.000 0.513 687 L N 1.048 122.282 121.223 0.018 0.000 2.381 687 L HA 0.648 4.988 4.340 0.000 0.000 0.268 687 L C -0.368 176.517 176.870 0.024 0.000 0.997 687 L CA -0.572 54.273 54.840 0.008 0.000 0.818 687 L CB 2.047 44.103 42.059 -0.005 0.000 1.310 687 L HN 0.667 nan 8.230 nan 0.000 0.416 688 A N 2.322 125.149 122.820 0.011 0.000 2.425 688 A HA 0.523 4.843 4.320 0.000 0.000 0.249 688 A C 1.113 178.723 177.584 0.043 0.000 1.084 688 A CA 0.588 52.641 52.037 0.027 0.000 0.781 688 A CB -0.061 18.947 19.000 0.014 0.000 1.019 688 A HN 1.622 nan 8.150 nan 0.000 0.490 689 G N 0.670 109.514 108.800 0.074 0.000 2.213 689 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 689 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 689 G C 0.129 175.084 174.900 0.092 0.000 0.991 689 G CA 0.299 45.438 45.100 0.066 0.000 0.629 689 G HN 0.730 nan 8.290 nan 0.000 0.517 690 L N -0.212 121.088 121.223 0.129 0.000 2.400 690 L HA 0.738 5.078 4.340 0.000 0.000 0.264 690 L C 1.485 178.550 176.870 0.324 0.000 1.061 690 L CA -0.900 54.073 54.840 0.222 0.000 0.799 690 L CB 1.579 43.723 42.059 0.142 0.000 1.240 690 L HN -0.019 nan 8.230 nan 0.000 0.461 691 V N -0.538 119.612 119.914 0.392 0.000 4.213 691 V HA 0.468 4.588 4.120 0.000 0.000 0.179 691 V C -0.227 175.922 176.094 0.093 0.000 1.148 691 V CA 0.255 62.694 62.300 0.232 0.000 1.346 691 V CB 0.853 32.717 31.823 0.067 0.000 1.703 691 V HN 0.726 nan 8.190 nan 0.000 0.525 692 A N 0.556 123.133 122.820 -0.406 0.000 2.476 692 A HA 0.760 5.080 4.320 0.000 0.000 0.280 692 A C -1.085 175.993 177.584 -0.843 0.000 1.081 692 A CA -0.335 51.384 52.037 -0.531 0.000 0.753 692 A CB 0.580 19.641 19.000 0.101 0.000 1.248 692 A HN 0.632 nan 8.150 nan 0.000 0.424 693 H N 0.887 119.723 119.070 -0.389 0.000 2.930 693 H HA 0.615 5.171 4.556 0.000 0.000 0.371 693 H C -1.074 174.219 175.328 -0.059 0.000 1.169 693 H CA -0.475 55.475 56.048 -0.164 0.000 1.157 693 H CB 2.245 31.922 29.762 -0.143 0.000 1.789 693 H HN 0.767 nan 8.280 nan 0.000 0.547 694 Q N 1.192 121.084 119.800 0.153 0.000 2.377 694 Q HA 0.349 4.689 4.340 0.000 0.000 0.279 694 Q C -1.598 174.473 176.000 0.119 0.000 1.049 694 Q CA -0.559 55.331 55.803 0.146 0.000 0.825 694 Q CB 3.159 32.001 28.738 0.173 0.000 1.401 694 Q HN 0.711 nan 8.270 nan 0.000 0.404 695 E N 1.760 122.007 120.200 0.078 0.000 2.260 695 E HA 0.426 4.776 4.350 0.000 0.000 0.266 695 E C -1.659 174.939 176.600 -0.003 0.000 0.887 695 E CA -0.584 55.842 56.400 0.043 0.000 0.777 695 E CB 2.246 31.959 29.700 0.022 0.000 1.205 695 E HN 0.372 nan 8.360 nan 0.000 0.414 696 V N 4.994 124.891 119.914 -0.029 0.000 2.370 696 V HA 0.379 4.499 4.120 0.000 0.000 0.283 696 V C -0.666 175.263 176.094 -0.275 0.000 1.023 696 V CA -0.721 61.478 62.300 -0.167 0.000 0.857 696 V CB 0.974 32.726 31.823 -0.118 0.000 0.985 696 V HN 0.506 nan 8.190 nan 0.000 0.443 697 L N 5.968 126.954 121.223 -0.395 0.000 2.313 697 L HA 0.624 4.964 4.340 0.000 0.000 0.283 697 L C -0.660 175.870 176.870 -0.566 0.000 1.013 697 L CA 0.164 54.795 54.840 -0.347 0.000 0.816 697 L CB 1.263 43.219 42.059 -0.172 0.000 1.236 697 L HN 0.418 nan 8.230 nan 0.000 0.419 698 F N 1.020 120.802 119.950 -0.279 0.000 2.482 698 F HA 0.796 5.323 4.527 0.000 0.000 0.331 698 F C 0.745 176.288 175.800 -0.429 0.000 1.115 698 F CA -0.657 57.061 58.000 -0.469 0.000 0.955 698 F CB 2.294 40.641 39.000 -1.087 0.000 1.136 698 F HN 0.477 nan 8.300 nan 0.000 0.452 699 G N 0.755 109.596 108.800 0.068 0.000 2.571 699 G HA2 0.610 4.570 3.960 0.000 0.000 0.304 699 G HA3 0.610 4.570 3.960 0.000 0.000 0.304 699 G C -1.431 173.695 174.900 0.377 0.000 1.314 699 G CA -0.618 44.590 45.100 0.179 0.000 0.975 699 G HN 0.681 nan 8.290 nan 0.000 0.485 700 T N -0.660 114.101 114.554 0.345 0.000 2.665 700 T HA 0.378 4.728 4.350 0.000 0.000 0.303 700 T C -1.250 173.545 174.700 0.159 0.000 1.334 700 T CA -0.545 61.714 62.100 0.265 0.000 1.011 700 T CB 1.545 70.579 68.868 0.277 0.000 1.573 700 T HN 0.317 nan 8.240 nan 0.000 0.492 701 E N 0.967 121.229 120.200 0.104 0.000 2.734 701 E HA 0.238 4.588 4.350 0.000 0.000 0.235 701 E C 1.256 177.897 176.600 0.069 0.000 1.107 701 E CA 1.578 58.020 56.400 0.070 0.000 0.951 701 E CB -0.307 29.419 29.700 0.045 0.000 0.955 701 E HN 1.092 nan 8.360 nan 0.000 0.515 702 G N 3.822 112.661 108.800 0.065 0.000 2.166 702 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 702 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 702 G C 0.059 175.000 174.900 0.069 0.000 0.986 702 G CA 0.978 46.112 45.100 0.056 0.000 0.683 702 G HN 0.575 nan 8.290 nan 0.000 0.527 703 E N -1.482 118.780 120.200 0.103 0.000 2.390 703 E HA 0.700 5.050 4.350 0.000 0.000 0.280 703 E C -0.505 176.192 176.600 0.161 0.000 0.992 703 E CA -0.500 55.974 56.400 0.122 0.000 0.790 703 E CB 1.391 31.174 29.700 0.137 0.000 1.248 703 E HN 0.663 nan 8.360 nan 0.000 0.447 704 T N -0.380 114.240 114.554 0.110 0.000 2.896 704 T HA 0.671 5.021 4.350 0.000 0.000 0.297 704 T C -1.234 173.469 174.700 0.006 0.000 1.108 704 T CA -0.960 61.168 62.100 0.047 0.000 1.004 704 T CB 1.574 70.450 68.868 0.013 0.000 1.159 704 T HN 0.491 nan 8.240 nan 0.000 0.499 705 L N 1.238 122.396 121.223 -0.108 0.000 2.409 705 L HA 0.737 5.077 4.340 0.000 0.000 0.272 705 L C -0.869 176.001 176.870 -0.001 0.000 0.980 705 L CA -0.042 54.760 54.840 -0.063 0.000 0.826 705 L CB 2.226 44.186 42.059 -0.166 0.000 1.268 705 L HN 0.973 nan 8.230 nan 0.000 0.407 706 T N 6.423 120.992 114.554 0.025 0.000 2.786 706 T HA 0.610 4.960 4.350 0.000 0.000 0.283 706 T C -0.296 174.450 174.700 0.077 0.000 0.992 706 T CA -0.050 62.069 62.100 0.031 0.000 0.954 706 T CB 0.839 69.713 68.868 0.010 0.000 0.934 706 T HN 0.421 nan 8.240 nan 0.000 0.440 707 I N 3.474 124.111 120.570 0.111 0.000 2.359 707 I HA 0.455 4.625 4.170 0.000 0.000 0.284 707 I C 0.260 176.461 176.117 0.140 0.000 1.018 707 I CA -0.672 60.727 61.300 0.166 0.000 1.173 707 I CB 1.011 39.169 38.000 0.262 0.000 1.326 707 I HN 0.302 nan 8.210 nan 0.000 0.462 708 R N 5.990 126.570 120.500 0.133 0.000 2.494 708 R HA 0.433 4.773 4.340 0.000 0.000 0.305 708 R C -1.183 175.219 176.300 0.170 0.000 0.959 708 R CA -0.546 55.629 56.100 0.126 0.000 0.864 708 R CB 1.382 31.727 30.300 0.076 0.000 1.159 708 R HN 0.638 nan 8.270 nan 0.000 0.446 709 H N 3.661 122.779 119.070 0.081 0.000 2.495 709 H HA 0.308 4.864 4.556 0.000 0.000 0.348 709 H C -1.446 173.921 175.328 0.065 0.000 1.113 709 H CA -0.578 55.511 56.048 0.068 0.000 1.195 709 H CB 1.786 31.584 29.762 0.059 0.000 1.521 709 H HN 0.666 nan 8.280 nan 0.000 0.509 710 D N 3.659 123.670 120.400 -0.648 0.000 2.549 710 D HA 0.094 4.734 4.640 0.000 0.000 0.251 710 D C -0.781 175.124 176.300 -0.657 0.000 1.153 710 D CA -0.421 53.316 54.000 -0.439 0.000 0.861 710 D CB 2.094 42.865 40.800 -0.048 0.000 1.207 710 D HN 0.335 nan 8.370 nan 0.000 0.543 711 S N 2.412 117.704 115.700 -0.681 0.000 2.543 711 S HA 0.154 4.624 4.470 0.000 0.000 0.299 711 S C 1.445 175.823 174.600 -0.370 0.000 1.125 711 S CA -0.451 57.467 58.200 -0.470 0.000 1.098 711 S CB 0.257 63.258 63.200 -0.331 0.000 1.063 711 S HN 0.314 nan 8.310 nan 0.000 0.493 712 L N 2.051 123.150 121.223 -0.207 0.000 2.313 712 L HA 0.229 4.569 4.340 0.000 0.000 0.214 712 L C 0.757 177.580 176.870 -0.078 0.000 1.119 712 L CA 0.980 55.778 54.840 -0.071 0.000 0.809 712 L CB 0.045 42.086 42.059 -0.030 0.000 0.933 712 L HN 0.411 nan 8.230 nan 0.000 0.449 713 D N -2.152 118.163 120.400 -0.141 0.000 2.819 713 D HA 0.244 4.884 4.640 0.000 0.000 0.232 713 D C 0.584 176.761 176.300 -0.204 0.000 1.160 713 D CA -0.553 53.374 54.000 -0.121 0.000 0.858 713 D CB 1.542 42.284 40.800 -0.095 0.000 1.610 713 D HN -0.207 nan 8.370 nan 0.000 0.481 714 R N 0.271 120.702 120.500 -0.114 0.000 2.285 714 R HA -0.038 4.302 4.340 0.000 0.000 0.213 714 R C 1.514 177.740 176.300 -0.122 0.000 1.068 714 R CA 1.350 57.406 56.100 -0.072 0.000 1.004 714 R CB -0.181 30.165 30.300 0.078 0.000 0.873 714 R HN 0.563 nan 8.270 nan 0.000 0.467 715 T N -1.625 112.849 114.554 -0.133 0.000 3.007 715 T HA -0.101 4.250 4.350 0.000 0.000 0.270 715 T C 1.934 176.546 174.700 -0.146 0.000 1.107 715 T CA 1.190 63.229 62.100 -0.100 0.000 1.118 715 T CB -0.123 68.701 68.868 -0.074 0.000 0.889 715 T HN 0.230 nan 8.240 nan 0.000 0.506 716 S N 0.695 116.213 115.700 -0.303 0.000 2.469 716 S HA 0.016 4.486 4.470 0.000 0.000 0.238 716 S C 1.468 175.905 174.600 -0.272 0.000 0.998 716 S CA 0.301 58.304 58.200 -0.328 0.000 0.957 716 S CB -1.093 61.841 63.200 -0.444 0.000 0.764 716 S HN 0.652 nan 8.310 nan 0.000 0.514 717 F N 0.795 120.773 119.950 0.048 0.000 2.698 717 F HA 0.219 4.746 4.527 0.000 0.000 0.295 717 F C 2.315 178.125 175.800 0.018 0.000 1.124 717 F CA -0.182 57.873 58.000 0.092 0.000 1.426 717 F CB -0.248 38.803 39.000 0.085 0.000 1.120 717 F HN 0.050 nan 8.300 nan 0.000 0.583 718 V N 1.438 121.410 119.914 0.096 0.000 2.231 718 V HA -0.254 3.866 4.120 0.000 0.000 0.248 718 V C -0.226 175.879 176.094 0.019 0.000 1.054 718 V CA 2.193 64.506 62.300 0.021 0.000 1.015 718 V CB -1.748 30.070 31.823 -0.008 0.000 0.638 718 V HN 0.177 nan 8.190 nan 0.000 0.444 719 P HA -0.178 nan 4.420 nan 0.000 0.216 719 P C 1.685 179.015 177.300 0.050 0.000 1.157 719 P CA 2.087 65.207 63.100 0.034 0.000 0.880 719 P CB -0.378 31.345 31.700 0.038 0.000 0.791 720 G N -0.756 108.115 108.800 0.118 0.000 2.418 720 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 720 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 720 G C 1.630 176.591 174.900 0.101 0.000 1.158 720 G CA 0.715 45.942 45.100 0.212 0.000 0.771 720 G HN 0.152 nan 8.290 nan 0.000 0.545 721 V N 1.115 120.924 119.914 -0.174 0.000 2.237 721 V HA -0.136 3.984 4.120 0.000 0.000 0.245 721 V C 2.924 178.915 176.094 -0.171 0.000 1.046 721 V CA 1.554 63.577 62.300 -0.462 0.000 1.007 721 V CB -0.527 31.068 31.823 -0.379 0.000 0.638 721 V HN 0.335 nan 8.190 nan 0.000 0.445 722 L N -0.646 120.528 121.223 -0.081 0.000 2.079 722 L HA -0.208 4.132 4.340 0.000 0.000 0.210 722 L C 2.503 179.360 176.870 -0.021 0.000 1.081 722 L CA 1.491 56.308 54.840 -0.037 0.000 0.752 722 L CB -0.687 41.361 42.059 -0.018 0.000 0.896 722 L HN 0.379 nan 8.230 nan 0.000 0.433 723 L N 0.387 121.603 121.223 -0.012 0.000 2.017 723 L HA -0.159 4.181 4.340 0.000 0.000 0.208 723 L C 2.642 179.510 176.870 -0.005 0.000 1.073 723 L CA 2.004 56.837 54.840 -0.010 0.000 0.745 723 L CB -0.502 41.545 42.059 -0.021 0.000 0.894 723 L HN 0.121 nan 8.230 nan 0.000 0.432 724 A N -1.187 121.644 122.820 0.019 0.000 1.930 724 A HA -0.089 4.231 4.320 0.000 0.000 0.217 724 A C 2.250 179.834 177.584 0.001 0.000 1.175 724 A CA 1.667 53.727 52.037 0.038 0.000 0.627 724 A CB -1.009 18.074 19.000 0.139 0.000 0.815 724 A HN 0.320 nan 8.150 nan 0.000 0.443 725 V N -0.033 119.871 119.914 -0.017 0.000 2.295 725 V HA -0.275 3.845 4.120 0.000 0.000 0.246 725 V C 2.686 178.771 176.094 -0.015 0.000 1.049 725 V CA 2.374 64.666 62.300 -0.014 0.000 1.024 725 V CB -0.732 31.083 31.823 -0.014 0.000 0.648 725 V HN 0.546 nan 8.190 nan 0.000 0.447 726 R N -0.035 120.457 120.500 -0.013 0.000 2.075 726 R HA -0.017 4.323 4.340 0.000 0.000 0.232 726 R C 1.958 178.244 176.300 -0.023 0.000 1.126 726 R CA 1.074 57.167 56.100 -0.011 0.000 0.963 726 R CB -0.201 30.098 30.300 -0.001 0.000 0.858 726 R HN 0.444 nan 8.270 nan 0.000 0.435 727 R N 0.444 120.928 120.500 -0.026 0.000 2.480 727 R HA 0.076 4.416 4.340 0.000 0.000 0.277 727 R C 1.328 177.591 176.300 -0.062 0.000 1.008 727 R CA -0.060 56.019 56.100 -0.035 0.000 1.090 727 R CB -0.003 30.284 30.300 -0.022 0.000 1.234 727 R HN 0.148 nan 8.270 nan 0.000 0.549 728 I N 1.984 122.502 120.570 -0.087 0.000 2.127 728 I HA -0.257 3.913 4.170 0.000 0.000 0.241 728 I C 2.135 178.113 176.117 -0.230 0.000 1.075 728 I CA 1.589 62.806 61.300 -0.138 0.000 1.334 728 I CB -0.270 37.641 38.000 -0.149 0.000 1.040 728 I HN 0.211 nan 8.210 nan 0.000 0.405 729 A N -0.682 121.957 122.820 -0.301 0.000 2.125 729 A HA -0.215 4.105 4.320 0.000 0.000 0.219 729 A C 2.215 179.723 177.584 -0.127 0.000 1.156 729 A CA 1.528 53.388 52.037 -0.296 0.000 0.671 729 A CB -0.845 18.024 19.000 -0.219 0.000 0.794 729 A HN 0.611 nan 8.150 nan 0.000 0.459 730 E N -0.416 119.730 120.200 -0.090 0.000 2.160 730 E HA -0.132 4.218 4.350 0.000 0.000 0.195 730 E C 0.311 176.887 176.600 -0.039 0.000 0.991 730 E CA 0.743 57.114 56.400 -0.048 0.000 0.810 730 E CB 0.042 29.721 29.700 -0.036 0.000 0.742 730 E HN 0.521 nan 8.360 nan 0.000 0.466 731 R N 0.808 121.279 120.500 -0.048 0.000 2.451 731 R HA 0.314 4.654 4.340 0.000 0.000 0.307 731 R C -2.661 173.626 176.300 -0.023 0.000 0.965 731 R CA -2.029 54.053 56.100 -0.031 0.000 0.865 731 R CB 1.729 32.010 30.300 -0.033 0.000 1.174 731 R HN -0.066 nan 8.270 nan 0.000 0.455 732 P HA 0.265 nan 4.420 nan 0.000 0.279 732 P C 0.407 177.722 177.300 0.026 0.000 1.239 732 P CA 0.215 63.330 63.100 0.026 0.000 0.789 732 P CB 1.325 33.044 31.700 0.031 0.000 0.933 733 G N 1.197 110.027 108.800 0.049 0.000 2.508 733 G HA2 -0.141 3.819 3.960 0.000 0.000 0.220 733 G HA3 -0.141 3.819 3.960 0.000 0.000 0.220 733 G C -1.341 173.576 174.900 0.029 0.000 1.287 733 G CA -0.409 44.717 45.100 0.042 0.000 0.916 733 G HN 0.701 nan 8.290 nan 0.000 0.574 734 L N 0.323 121.547 121.223 0.002 0.000 2.379 734 L HA 0.815 5.155 4.340 0.000 0.000 0.269 734 L C 1.456 178.280 176.870 -0.076 0.000 1.084 734 L CA 1.254 56.076 54.840 -0.031 0.000 0.802 734 L CB 1.911 43.942 42.059 -0.047 0.000 1.175 734 L HN 0.876 nan 8.230 nan 0.000 0.448 735 T N 0.185 114.675 114.554 -0.107 0.000 3.221 735 T HA 0.276 4.626 4.350 0.000 0.000 0.250 735 T C -0.388 174.196 174.700 -0.193 0.000 0.988 735 T CA 0.543 62.569 62.100 -0.124 0.000 1.163 735 T CB 0.180 68.997 68.868 -0.086 0.000 1.098 735 T HN 0.370 nan 8.240 nan 0.000 0.422 736 V N 1.609 121.388 119.914 -0.223 0.000 3.346 736 V HA 0.243 4.363 4.120 0.000 0.000 0.477 736 V C 0.417 176.380 176.094 -0.218 0.000 0.682 736 V CA 0.064 62.193 62.300 -0.286 0.000 2.016 736 V CB -1.880 29.679 31.823 -0.441 0.000 2.468 736 V HN 1.341 nan 8.190 nan 0.000 0.500 737 G N 3.486 112.148 108.800 -0.230 0.000 2.785 737 G HA2 0.101 4.062 3.960 0.000 0.000 0.685 737 G HA3 0.101 4.062 3.960 0.000 0.000 0.685 737 G C -0.161 174.624 174.900 -0.191 0.000 1.480 737 G CA 0.208 45.169 45.100 -0.232 0.000 0.915 737 G HN 2.550 nan 8.290 nan 0.000 0.576 738 L N -2.348 118.761 121.223 -0.189 0.000 2.791 738 L HA 0.661 5.001 4.340 0.000 0.000 0.239 738 L C 1.505 178.312 176.870 -0.104 0.000 1.203 738 L CA 0.320 55.096 54.840 -0.107 0.000 1.002 738 L CB 0.546 42.585 42.059 -0.033 0.000 1.295 738 L HN 0.460 nan 8.230 nan 0.000 0.504 739 E N 1.223 121.352 120.200 -0.119 0.000 2.077 739 E HA -0.092 4.258 4.350 0.000 0.000 0.193 739 E C -0.594 175.946 176.600 -0.100 0.000 0.989 739 E CA 1.522 57.850 56.400 -0.121 0.000 0.800 739 E CB -1.502 28.131 29.700 -0.112 0.000 0.746 739 E HN 0.495 nan 8.360 nan 0.000 0.452 740 P HA -0.095 nan 4.420 nan 0.000 0.220 740 P C 0.765 178.033 177.300 -0.054 0.000 1.148 740 P CA 0.815 63.879 63.100 -0.060 0.000 0.803 740 P CB 0.128 31.793 31.700 -0.057 0.000 0.782 741 L N -1.632 119.551 121.223 -0.067 0.000 2.551 741 L HA -0.061 4.279 4.340 0.000 0.000 0.228 741 L C 1.082 177.877 176.870 -0.125 0.000 1.153 741 L CA 1.347 56.140 54.840 -0.078 0.000 0.851 741 L CB -0.556 41.459 42.059 -0.074 0.000 0.959 741 L HN 0.029 nan 8.230 nan 0.000 0.451 742 L N -7.318 113.842 121.223 -0.104 0.000 3.826 742 L HA 0.319 4.659 4.340 0.000 0.000 0.362 742 L C 0.938 177.794 176.870 -0.024 0.000 1.235 742 L CA 0.068 54.853 54.840 -0.091 0.000 1.207 742 L CB -0.747 41.201 42.059 -0.185 0.000 1.518 742 L HN -0.228 nan 8.230 nan 0.000 0.628 743 D N 1.561 121.930 120.400 -0.051 0.000 2.351 743 D HA -0.025 4.615 4.640 0.000 0.000 0.216 743 D C 1.553 177.847 176.300 -0.010 0.000 0.968 743 D CA 1.892 55.851 54.000 -0.067 0.000 0.899 743 D CB 0.444 41.206 40.800 -0.063 0.000 0.907 743 D HN 0.642 nan 8.370 nan 0.000 0.514 744 L N -3.653 117.591 121.223 0.035 0.000 2.817 744 L HA 0.326 4.666 4.340 0.000 0.000 0.248 744 L C 1.122 178.043 176.870 0.085 0.000 1.133 744 L CA -0.305 54.566 54.840 0.051 0.000 0.935 744 L CB -0.202 41.883 42.059 0.044 0.000 1.266 744 L HN -0.138 nan 8.230 nan 0.000 0.535 745 H N 0.000 119.059 119.070 -0.018 0.000 2.539 745 H HA 0.000 4.556 4.556 0.000 0.000 0.296 745 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 745 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 745 H HN 0.000 nan 8.280 nan 0.000 0.496