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 2vww_1_A DATA FIRST_RESID 609 DATA SEQUENCE EIDVSYVKIE EVIGAGEFGE VCRGRLKAPG KKESCVAIKT LXXXXTERQR DATA SEQUENCE REFLSEASIM GQFEHPNIIR LEGVVTNSMP VMILTEFMEN GALDSFLRLN DATA SEQUENCE DGQFTVIQLV GMLRGIASGM RYLAEMSYVH RDLAARNILV NSNLVCKVSD DATA SEQUENCE FXXXXXXXXX XXXXXXXXXX XXXIPIRWTA PEAIAFRKFT SASDAWSYGI DATA SEQUENCE VMWEVMSFGE RPYWDMSNQD VINAIEQDYR LPPPPDCPTS LHQLMLDCWQ DATA SEQUENCE KDRNARPRFP QVVSALDKMI RNPASLKIV 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 609 E HA 0.000 nan 4.350 nan 0.000 0.291 609 E C 0.000 176.587 176.600 -0.021 0.000 1.382 609 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 609 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 610 I N 3.001 123.551 120.570 -0.033 0.000 2.355 610 I HA 0.295 4.452 4.170 -0.021 0.000 0.288 610 I C -0.412 175.599 176.117 -0.176 0.000 0.999 610 I CA -0.892 60.379 61.300 -0.049 0.000 1.163 610 I CB 1.409 39.419 38.000 0.017 0.000 1.316 610 I HN 0.282 nan 8.210 nan 0.000 0.454 611 D N 5.324 125.471 120.400 -0.422 0.000 2.531 611 D HA -0.039 4.588 4.640 -0.021 0.000 0.239 611 D C 1.082 177.097 176.300 -0.475 0.000 1.144 611 D CA 0.325 53.937 54.000 -0.646 0.000 0.869 611 D CB 1.611 41.563 40.800 -1.413 0.000 1.160 611 D HN 0.271 nan 8.370 nan 0.000 0.484 612 V N 3.672 123.437 119.914 -0.248 0.000 2.626 612 V HA -0.251 3.857 4.120 -0.021 0.000 0.252 612 V C 2.455 178.511 176.094 -0.062 0.000 1.067 612 V CA 1.963 64.196 62.300 -0.112 0.000 1.081 612 V CB -0.533 31.248 31.823 -0.070 0.000 0.686 612 V HN 0.693 nan 8.190 nan 0.000 0.468 613 S N -0.659 114.988 115.700 -0.089 0.000 2.469 613 S HA -0.187 4.270 4.470 -0.021 0.000 0.238 613 S C 1.730 176.454 174.600 0.207 0.000 0.998 613 S CA 1.174 59.398 58.200 0.040 0.000 0.957 613 S CB -0.540 62.694 63.200 0.057 0.000 0.764 613 S HN 0.600 nan 8.310 nan 0.000 0.514 614 Y N 1.496 121.795 120.300 -0.002 0.000 2.511 614 Y HA 0.424 4.961 4.550 -0.022 0.000 0.279 614 Y C 0.659 176.557 175.900 -0.005 0.000 1.157 614 Y CA -1.364 56.734 58.100 -0.003 0.000 1.300 614 Y CB -0.607 37.851 38.460 -0.003 0.000 1.052 614 Y HN 0.131 nan 8.280 nan 0.000 0.529 615 V N 1.283 121.280 119.914 0.138 0.000 2.417 615 V HA 0.334 4.441 4.120 -0.021 0.000 0.291 615 V C -0.224 175.896 176.094 0.043 0.000 1.024 615 V CA -1.445 60.899 62.300 0.073 0.000 0.861 615 V CB 2.013 33.865 31.823 0.050 0.000 0.985 615 V HN -0.053 nan 8.190 nan 0.000 0.436 616 K N 5.176 125.591 120.400 0.024 0.000 2.367 616 K HA 0.589 4.896 4.320 -0.021 0.000 0.263 616 K C -0.894 175.701 176.600 -0.009 0.000 1.000 616 K CA -0.520 55.771 56.287 0.007 0.000 0.891 616 K CB 1.044 33.545 32.500 0.001 0.000 1.117 616 K HN 0.664 nan 8.250 nan 0.000 0.443 617 I N 5.278 125.845 120.570 -0.005 0.000 2.436 617 I HA 0.041 4.199 4.170 -0.021 0.000 0.289 617 I C 0.731 176.835 176.117 -0.023 0.000 1.083 617 I CA -0.096 61.196 61.300 -0.014 0.000 1.372 617 I CB 0.554 38.555 38.000 0.001 0.000 1.408 617 I HN 0.655 nan 8.210 nan 0.000 0.516 618 E N 5.028 125.201 120.200 -0.046 0.000 3.552 618 E HA 0.221 4.558 4.350 -0.021 0.000 0.264 618 E C -0.098 176.479 176.600 -0.039 0.000 1.170 618 E CA -0.917 55.455 56.400 -0.046 0.000 1.313 618 E CB 0.158 29.816 29.700 -0.071 0.000 1.522 618 E HN 0.432 nan 8.360 nan 0.000 0.653 619 E N 0.430 120.609 120.200 -0.035 0.000 3.225 619 E HA -0.129 4.208 4.350 -0.021 0.000 0.289 619 E C -0.744 175.857 176.600 0.002 0.000 0.885 619 E CA 0.075 56.468 56.400 -0.012 0.000 0.986 619 E CB 0.341 30.035 29.700 -0.009 0.000 0.971 619 E HN 0.058 nan 8.360 nan 0.000 0.508 620 V N 6.951 126.877 119.914 0.019 0.000 2.455 620 V HA 0.028 4.136 4.120 -0.021 0.000 0.273 620 V C 1.137 177.262 176.094 0.051 0.000 1.045 620 V CA 0.459 62.781 62.300 0.036 0.000 0.976 620 V CB 0.705 32.549 31.823 0.035 0.000 0.993 620 V HN 0.640 nan 8.190 nan 0.000 0.475 621 I N 1.860 122.474 120.570 0.073 0.000 4.139 621 I HA 0.666 4.823 4.170 -0.021 0.000 0.320 621 I C 0.794 176.966 176.117 0.092 0.000 1.290 621 I CA 0.360 61.717 61.300 0.095 0.000 1.253 621 I CB 0.709 38.797 38.000 0.148 0.000 1.122 621 I HN 0.616 nan 8.210 nan 0.000 0.421 622 G N 1.022 109.874 108.800 0.087 0.000 2.663 622 G HA2 0.755 4.703 3.960 -0.021 0.000 0.299 622 G HA3 0.755 4.703 3.960 -0.021 0.000 0.299 622 G C -1.997 172.946 174.900 0.072 0.000 1.372 622 G CA -0.275 44.872 45.100 0.079 0.000 0.781 622 G HN 0.329 nan 8.290 nan 0.000 0.491 623 A N -1.007 121.852 122.820 0.064 0.000 2.356 623 A HA 0.934 5.241 4.320 -0.021 0.000 0.310 623 A C 0.286 177.907 177.584 0.063 0.000 1.075 623 A CA 0.185 52.258 52.037 0.059 0.000 0.746 623 A CB 1.561 20.585 19.000 0.041 0.000 1.221 623 A HN 1.771 nan 8.150 nan 0.000 0.443 624 G N -0.404 108.444 108.800 0.081 0.000 3.075 624 G HA2 0.476 4.423 3.960 -0.021 0.000 0.253 624 G HA3 0.476 4.423 3.960 -0.021 0.000 0.253 624 G C 0.480 175.406 174.900 0.044 0.000 1.353 624 G CA 0.147 45.301 45.100 0.091 0.000 1.051 624 G HN 0.761 nan 8.290 nan 0.000 0.553 625 E N -1.241 118.970 120.200 0.018 0.000 2.072 625 E HA -0.042 4.295 4.350 -0.021 0.000 0.191 625 E C 1.364 177.746 176.600 -0.364 0.000 0.985 625 E CA 1.150 57.419 56.400 -0.218 0.000 0.801 625 E CB -0.071 29.421 29.700 -0.347 0.000 0.750 625 E HN 0.420 nan 8.360 nan 0.000 0.452 626 F N -1.095 118.914 119.950 0.098 0.000 2.704 626 F HA 0.374 4.886 4.527 -0.025 0.000 0.304 626 F C 0.909 176.680 175.800 -0.049 0.000 1.094 626 F CA 0.213 58.225 58.000 0.020 0.000 1.275 626 F CB 1.690 40.705 39.000 0.025 0.000 1.073 626 F HN 0.112 nan 8.300 nan 0.000 0.586 627 G N -0.306 108.585 108.800 0.151 0.000 2.399 627 G HA2 0.147 4.094 3.960 -0.021 0.000 0.256 627 G HA3 0.147 4.094 3.960 -0.021 0.000 0.256 627 G C -1.395 173.567 174.900 0.103 0.000 1.236 627 G CA -0.999 44.150 45.100 0.081 0.000 0.914 627 G HN -0.042 nan 8.290 nan 0.000 0.482 628 E N -0.952 119.299 120.200 0.085 0.000 2.374 628 E HA 0.488 4.825 4.350 -0.021 0.000 0.260 628 E C -0.544 176.130 176.600 0.124 0.000 1.101 628 E CA -0.374 56.078 56.400 0.087 0.000 0.907 628 E CB 1.938 31.675 29.700 0.062 0.000 1.014 628 E HN 0.304 nan 8.360 nan 0.000 0.427 629 V N 2.001 121.983 119.914 0.113 0.000 2.448 629 V HA 0.319 4.426 4.120 -0.021 0.000 0.295 629 V C -0.354 175.805 176.094 0.108 0.000 1.025 629 V CA -0.793 61.582 62.300 0.126 0.000 0.859 629 V CB 1.152 33.053 31.823 0.129 0.000 0.988 629 V HN 0.800 nan 8.190 nan 0.000 0.431 630 C N 3.876 123.236 119.300 0.100 0.000 2.779 630 C HA 0.685 5.132 4.460 -0.021 0.000 0.314 630 C C 0.170 175.172 174.990 0.021 0.000 1.231 630 C CA -1.026 58.026 59.018 0.057 0.000 1.652 630 C CB 1.828 29.587 27.740 0.032 0.000 2.198 630 C HN 0.974 nan 8.230 nan 0.000 0.483 631 R N 0.699 121.150 120.500 -0.082 0.000 2.349 631 R HA 0.636 4.964 4.340 -0.021 0.000 0.299 631 R C 0.029 176.190 176.300 -0.232 0.000 1.027 631 R CA 0.253 56.146 56.100 -0.345 0.000 0.958 631 R CB 0.916 30.881 30.300 -0.559 0.000 1.047 631 R HN 1.076 nan 8.270 nan 0.000 0.468 632 G N 2.425 111.077 108.800 -0.246 0.000 2.721 632 G HA2 0.459 4.406 3.960 -0.021 0.000 0.296 632 G HA3 0.459 4.406 3.960 -0.021 0.000 0.296 632 G C -1.505 173.322 174.900 -0.121 0.000 1.383 632 G CA -0.852 44.168 45.100 -0.133 0.000 0.788 632 G HN 0.513 nan 8.290 nan 0.000 0.500 633 R N -0.770 119.694 120.500 -0.060 0.000 2.561 633 R HA 0.563 4.890 4.340 -0.021 0.000 0.297 633 R C -1.615 174.684 176.300 -0.002 0.000 0.969 633 R CA -0.731 55.347 56.100 -0.036 0.000 0.879 633 R CB 2.399 32.679 30.300 -0.033 0.000 1.178 633 R HN 0.353 nan 8.270 nan 0.000 0.445 634 L N 2.878 124.106 121.223 0.008 0.000 2.313 634 L HA 0.497 4.824 4.340 -0.021 0.000 0.283 634 L C -1.215 175.658 176.870 0.006 0.000 1.013 634 L CA -0.473 54.386 54.840 0.031 0.000 0.816 634 L CB 1.222 43.305 42.059 0.041 0.000 1.236 634 L HN 0.433 nan 8.230 nan 0.000 0.419 635 K N 4.498 124.896 120.400 -0.003 0.000 2.640 635 K HA 0.833 5.141 4.320 -0.021 0.000 0.245 635 K C -1.573 174.883 176.600 -0.241 0.000 0.962 635 K CA -0.078 56.160 56.287 -0.082 0.000 0.896 635 K CB 1.448 33.910 32.500 -0.065 0.000 1.147 635 K HN 0.678 nan 8.250 nan 0.000 0.445 636 A N 4.677 127.317 122.820 -0.299 0.000 2.325 636 A HA 0.738 5.045 4.320 -0.021 0.000 0.333 636 A C -2.503 174.842 177.584 -0.398 0.000 1.155 636 A CA -1.995 49.686 52.037 -0.594 0.000 0.814 636 A CB 0.406 19.228 19.000 -0.297 0.000 1.206 636 A HN 0.612 nan 8.150 nan 0.000 0.482 637 P HA 0.194 nan 4.420 nan 0.000 0.261 637 P C 1.084 178.307 177.300 -0.128 0.000 1.173 637 P CA 2.269 65.239 63.100 -0.217 0.000 0.760 637 P CB 0.503 32.106 31.700 -0.162 0.000 0.783 638 G N 2.119 110.864 108.800 -0.091 0.000 2.241 638 G HA2 -0.226 3.721 3.960 -0.021 0.000 0.244 638 G HA3 -0.226 3.721 3.960 -0.021 0.000 0.244 638 G C -0.059 174.808 174.900 -0.055 0.000 0.998 638 G CA -0.093 44.972 45.100 -0.059 0.000 0.621 638 G HN 0.562 nan 8.290 nan 0.000 0.519 639 K N 0.597 120.954 120.400 -0.071 0.000 2.318 639 K HA 0.572 4.879 4.320 -0.021 0.000 0.249 639 K C -0.275 176.290 176.600 -0.058 0.000 0.942 639 K CA -0.886 55.367 56.287 -0.057 0.000 0.808 639 K CB 2.213 34.681 32.500 -0.054 0.000 1.189 639 K HN 0.063 nan 8.250 nan 0.000 0.428 640 K N 1.139 121.515 120.400 -0.040 0.000 2.276 640 K HA 0.024 4.331 4.320 -0.021 0.000 0.259 640 K C 0.098 176.677 176.600 -0.035 0.000 1.001 640 K CA -0.322 55.944 56.287 -0.035 0.000 0.927 640 K CB 0.685 33.171 32.500 -0.023 0.000 0.969 640 K HN 0.704 nan 8.250 nan 0.000 0.490 641 E N 0.754 120.935 120.200 -0.032 0.000 2.413 641 E HA 0.076 4.414 4.350 -0.021 0.000 0.263 641 E C -0.303 176.289 176.600 -0.013 0.000 1.015 641 E CA -0.027 56.357 56.400 -0.026 0.000 0.916 641 E CB 0.494 30.180 29.700 -0.023 0.000 0.947 641 E HN 0.647 nan 8.360 nan 0.000 0.440 642 S N 3.055 118.751 115.700 -0.006 0.000 2.599 642 S HA 0.347 4.804 4.470 -0.021 0.000 0.287 642 S C -0.679 173.926 174.600 0.008 0.000 1.105 642 S CA -1.131 57.074 58.200 0.007 0.000 0.899 642 S CB 1.421 64.630 63.200 0.014 0.000 1.100 642 S HN 0.619 nan 8.310 nan 0.000 0.482 643 C N 3.113 122.427 119.300 0.024 0.000 2.514 643 C HA 0.787 5.234 4.460 -0.021 0.000 0.392 643 C C 0.149 175.174 174.990 0.059 0.000 1.294 643 C CA 0.247 59.270 59.018 0.008 0.000 1.957 643 C CB -0.966 26.802 27.740 0.045 0.000 2.541 643 C HN 0.970 nan 8.230 nan 0.000 0.569 644 V N 3.861 123.774 119.914 -0.001 0.000 2.962 644 V HA 0.918 5.025 4.120 -0.021 0.000 0.313 644 V C -0.031 176.103 176.094 0.067 0.000 1.099 644 V CA -0.656 61.689 62.300 0.075 0.000 0.971 644 V CB 1.254 33.107 31.823 0.049 0.000 1.028 644 V HN 1.203 nan 8.190 nan 0.000 0.430 645 A N 4.099 127.061 122.820 0.236 0.000 2.327 645 A HA 0.885 5.193 4.320 -0.021 0.000 0.283 645 A C -0.375 177.285 177.584 0.128 0.000 1.127 645 A CA -0.542 51.642 52.037 0.245 0.000 0.810 645 A CB 0.187 19.381 19.000 0.324 0.000 1.066 645 A HN 0.952 nan 8.150 nan 0.000 0.492 646 I N 1.974 122.608 120.570 0.107 0.000 2.447 646 I HA 0.296 4.453 4.170 -0.021 0.000 0.287 646 I C -0.160 176.036 176.117 0.132 0.000 1.023 646 I CA -0.376 60.983 61.300 0.098 0.000 1.083 646 I CB 2.069 40.110 38.000 0.068 0.000 1.245 646 I HN 0.586 nan 8.210 nan 0.000 0.434 647 K N 4.347 124.848 120.400 0.169 0.000 2.183 647 K HA 0.562 4.869 4.320 -0.021 0.000 0.274 647 K C -0.248 176.578 176.600 0.377 0.000 1.009 647 K CA -0.472 55.982 56.287 0.278 0.000 0.888 647 K CB 1.856 34.539 32.500 0.306 0.000 1.078 647 K HN 0.708 nan 8.250 nan 0.000 0.459 648 T N 0.402 115.114 114.554 0.262 0.000 2.912 648 T HA 0.630 4.967 4.350 -0.021 0.000 0.288 648 T C -0.683 173.940 174.700 -0.128 0.000 1.030 648 T CA -0.952 61.209 62.100 0.102 0.000 1.020 648 T CB 1.358 70.256 68.868 0.051 0.000 1.056 648 T HN 0.375 nan 8.240 nan 0.000 0.480 655 E N 0.356 120.553 120.200 -0.005 0.000 4.361 655 E HA -0.450 3.888 4.350 -0.021 0.000 0.195 655 E C 1.731 178.328 176.600 -0.005 0.000 1.320 655 E CA 3.326 59.721 56.400 -0.007 0.000 2.239 655 E CB -1.490 28.209 29.700 -0.001 0.000 1.897 655 E HN 0.928 nan 8.360 nan 0.000 0.308 656 R N 0.970 121.476 120.500 0.010 0.000 2.091 656 R HA -0.193 4.135 4.340 -0.021 0.000 0.238 656 R C 2.841 179.151 176.300 0.016 0.000 1.136 656 R CA 3.057 59.168 56.100 0.018 0.000 0.959 656 R CB -0.755 29.566 30.300 0.035 0.000 0.856 656 R HN 0.651 nan 8.270 nan 0.000 0.437 657 Q N 1.088 120.907 119.800 0.033 0.000 2.224 657 Q HA -0.124 4.203 4.340 -0.021 0.000 0.203 657 Q C 2.010 177.891 176.000 -0.198 0.000 0.970 657 Q CA 1.493 57.311 55.803 0.024 0.000 0.865 657 Q CB -0.640 28.215 28.738 0.195 0.000 0.922 657 Q HN 0.493 nan 8.270 nan 0.000 0.445 658 R N -0.428 120.004 120.500 -0.114 0.000 2.066 658 R HA -0.138 4.190 4.340 -0.021 0.000 0.232 658 R C 2.843 179.109 176.300 -0.056 0.000 1.131 658 R CA 1.858 57.896 56.100 -0.104 0.000 0.955 658 R CB -0.290 29.975 30.300 -0.059 0.000 0.851 658 R HN 0.561 nan 8.270 nan 0.000 0.432 659 R N 0.415 120.887 120.500 -0.047 0.000 2.115 659 R HA -0.092 4.236 4.340 -0.021 0.000 0.230 659 R C 2.204 178.471 176.300 -0.055 0.000 1.111 659 R CA 1.995 58.074 56.100 -0.036 0.000 0.976 659 R CB -1.703 28.585 30.300 -0.020 0.000 0.870 659 R HN 0.667 nan 8.270 nan 0.000 0.445 660 E N -0.027 120.123 120.200 -0.083 0.000 2.051 660 E HA -0.123 4.214 4.350 -0.021 0.000 0.192 660 E C 1.847 178.324 176.600 -0.205 0.000 0.991 660 E CA 1.266 57.614 56.400 -0.086 0.000 0.799 660 E CB -0.749 28.952 29.700 0.001 0.000 0.748 660 E HN 0.704 nan 8.360 nan 0.000 0.449 661 F N 0.736 120.284 119.950 -0.671 0.000 2.065 661 F HA -0.095 4.418 4.527 -0.023 0.000 0.298 661 F C 2.286 177.948 175.800 -0.230 0.000 1.112 661 F CA 1.975 59.624 58.000 -0.586 0.000 1.212 661 F CB -0.224 38.411 39.000 -0.608 0.000 0.975 661 F HN 0.153 nan 8.300 nan 0.000 0.476 662 L N -0.324 120.832 121.223 -0.113 0.000 2.313 662 L HA -0.128 4.199 4.340 -0.021 0.000 0.214 662 L C 2.514 179.301 176.870 -0.138 0.000 1.119 662 L CA 0.967 55.722 54.840 -0.141 0.000 0.809 662 L CB -0.762 41.279 42.059 -0.030 0.000 0.933 662 L HN 0.234 nan 8.230 nan 0.000 0.449 663 S N -0.347 115.292 115.700 -0.101 0.000 2.402 663 S HA -0.306 4.151 4.470 -0.021 0.000 0.233 663 S C 1.758 176.312 174.600 -0.076 0.000 1.030 663 S CA 1.617 59.775 58.200 -0.070 0.000 1.003 663 S CB -0.407 62.774 63.200 -0.031 0.000 0.813 663 S HN 0.542 nan 8.310 nan 0.000 0.477 664 E N 1.958 122.098 120.200 -0.100 0.000 2.110 664 E HA -0.131 4.206 4.350 -0.021 0.000 0.193 664 E C 2.109 178.654 176.600 -0.092 0.000 0.988 664 E CA 1.040 57.404 56.400 -0.060 0.000 0.804 664 E CB -0.506 29.140 29.700 -0.089 0.000 0.745 664 E HN 0.648 nan 8.360 nan 0.000 0.458 665 A N 0.794 123.520 122.820 -0.156 0.000 1.898 665 A HA -0.187 4.121 4.320 -0.021 0.000 0.216 665 A C 2.363 179.856 177.584 -0.153 0.000 1.181 665 A CA 1.943 53.892 52.037 -0.147 0.000 0.620 665 A CB -0.798 18.111 19.000 -0.152 0.000 0.819 665 A HN 0.466 nan 8.150 nan 0.000 0.442 666 S N 0.275 115.891 115.700 -0.141 0.000 2.368 666 S HA -0.143 4.314 4.470 -0.021 0.000 0.225 666 S C 1.867 176.327 174.600 -0.234 0.000 1.030 666 S CA 1.505 59.613 58.200 -0.152 0.000 0.999 666 S CB -0.789 62.345 63.200 -0.109 0.000 0.844 666 S HN 0.463 nan 8.310 nan 0.000 0.459 667 I N 1.258 121.690 120.570 -0.230 0.000 2.163 667 I HA -0.126 4.031 4.170 -0.021 0.000 0.240 667 I C 2.851 178.526 176.117 -0.736 0.000 1.081 667 I CA 1.686 62.750 61.300 -0.393 0.000 1.353 667 I CB -0.404 37.499 38.000 -0.162 0.000 1.054 667 I HN 0.285 nan 8.210 nan 0.000 0.407 668 M N 0.842 120.161 119.600 -0.469 0.000 2.144 668 M HA -0.190 4.277 4.480 -0.021 0.000 0.260 668 M C 2.035 178.081 176.300 -0.424 0.000 1.067 668 M CA 2.215 57.242 55.300 -0.455 0.000 1.095 668 M CB -0.447 32.061 32.600 -0.153 0.000 1.365 668 M HN 0.330 nan 8.290 nan 0.000 0.406 669 G N -0.990 107.601 108.800 -0.347 0.000 2.598 669 G HA2 -0.168 3.780 3.960 -0.021 0.000 0.215 669 G HA3 -0.168 3.780 3.960 -0.021 0.000 0.215 669 G C 1.159 175.874 174.900 -0.309 0.000 1.131 669 G CA 0.259 45.206 45.100 -0.255 0.000 0.785 669 G HN 0.573 nan 8.290 nan 0.000 0.539 670 Q N -0.769 118.688 119.800 -0.572 0.000 2.435 670 Q HA 0.181 4.509 4.340 -0.021 0.000 0.207 670 Q C -0.163 175.661 176.000 -0.294 0.000 0.956 670 Q CA 0.201 55.677 55.803 -0.544 0.000 0.917 670 Q CB 0.158 28.411 28.738 -0.808 0.000 0.997 670 Q HN 0.561 nan 8.270 nan 0.000 0.497 671 F N 0.045 119.926 119.950 -0.114 0.000 2.480 671 F HA 0.402 4.912 4.527 -0.028 0.000 0.329 671 F C 0.030 175.804 175.800 -0.045 0.000 1.091 671 F CA -1.184 56.811 58.000 -0.009 0.000 0.972 671 F CB 1.647 40.559 39.000 -0.146 0.000 1.150 671 F HN -0.176 nan 8.300 nan 0.000 0.467 672 E N 3.181 123.491 120.200 0.183 0.000 2.409 672 E HA 0.214 4.551 4.350 -0.021 0.000 0.259 672 E C -1.771 174.695 176.600 -0.224 0.000 0.932 672 E CA -0.468 55.925 56.400 -0.012 0.000 0.809 672 E CB 0.902 30.621 29.700 0.031 0.000 1.341 672 E HN 0.708 nan 8.360 nan 0.000 0.405 673 H N 4.496 123.314 119.070 -0.419 0.000 3.085 673 H HA 0.211 4.756 4.556 -0.018 0.000 0.356 673 H C -2.367 172.790 175.328 -0.286 0.000 1.178 673 H CA -1.560 54.175 56.048 -0.521 0.000 1.214 673 H CB 2.316 31.434 29.762 -1.072 0.000 1.881 673 H HN 0.334 nan 8.280 nan 0.000 0.538 674 P HA -0.058 nan 4.420 nan 0.000 0.225 674 P C 0.276 177.550 177.300 -0.043 0.000 1.148 674 P CA 0.866 63.841 63.100 -0.210 0.000 0.779 674 P CB 0.511 32.050 31.700 -0.268 0.000 0.780 675 N N -0.340 118.475 118.700 0.192 0.000 2.275 675 N HA 0.161 4.888 4.740 -0.021 0.000 0.236 675 N C -0.167 175.386 175.510 0.071 0.000 1.154 675 N CA -0.028 53.105 53.050 0.139 0.000 0.866 675 N CB 1.029 39.608 38.487 0.153 0.000 1.093 675 N HN 0.145 nan 8.380 nan 0.000 0.515 676 I N 1.398 121.999 120.570 0.053 0.000 2.498 676 I HA 0.331 4.489 4.170 -0.021 0.000 0.290 676 I C 0.434 176.585 176.117 0.057 0.000 1.032 676 I CA -1.126 60.198 61.300 0.040 0.000 1.073 676 I CB 2.259 40.202 38.000 -0.094 0.000 1.251 676 I HN -0.066 nan 8.210 nan 0.000 0.426 677 I N 5.814 126.462 120.570 0.131 0.000 2.826 677 I HA -0.055 4.103 4.170 -0.021 0.000 0.295 677 I C 0.791 176.939 176.117 0.052 0.000 1.213 677 I CA 0.214 61.569 61.300 0.092 0.000 1.436 677 I CB 0.272 38.357 38.000 0.142 0.000 1.348 677 I HN 0.631 nan 8.210 nan 0.000 0.570 678 R N 7.020 127.533 120.500 0.022 0.000 2.265 678 R HA 0.317 4.645 4.340 -0.021 0.000 0.314 678 R C -0.965 175.339 176.300 0.006 0.000 1.053 678 R CA -0.793 55.309 56.100 0.003 0.000 0.931 678 R CB 0.925 31.222 30.300 -0.006 0.000 1.024 678 R HN 0.670 nan 8.270 nan 0.000 0.457 679 L N 4.431 125.646 121.223 -0.014 0.000 2.319 679 L HA 0.146 4.473 4.340 -0.021 0.000 0.280 679 L C 0.684 177.547 176.870 -0.011 0.000 1.099 679 L CA 0.449 55.277 54.840 -0.019 0.000 0.828 679 L CB 1.216 43.242 42.059 -0.054 0.000 1.150 679 L HN 0.736 nan 8.230 nan 0.000 0.442 680 E N 3.656 123.858 120.200 0.003 0.000 2.075 680 E HA 0.320 4.657 4.350 -0.021 0.000 0.190 680 E C 0.671 177.276 176.600 0.008 0.000 0.969 680 E CA 0.807 57.214 56.400 0.012 0.000 0.815 680 E CB 0.308 30.024 29.700 0.028 0.000 0.776 680 E HN 0.861 nan 8.360 nan 0.000 0.457 681 G N -0.077 108.725 108.800 0.003 0.000 2.323 681 G HA2 0.358 4.305 3.960 -0.021 0.000 0.291 681 G HA3 0.358 4.305 3.960 -0.021 0.000 0.291 681 G C -1.344 173.552 174.900 -0.007 0.000 1.278 681 G CA -0.237 44.861 45.100 -0.004 0.000 0.860 681 G HN 0.195 nan 8.290 nan 0.000 0.504 682 V N -2.921 116.989 119.914 -0.007 0.000 3.130 682 V HA 0.918 5.025 4.120 -0.021 0.000 0.310 682 V C -0.781 175.317 176.094 0.006 0.000 1.158 682 V CA -1.116 61.184 62.300 0.001 0.000 1.029 682 V CB 1.697 33.514 31.823 -0.011 0.000 1.057 682 V HN 1.108 nan 8.190 nan 0.000 0.436 683 V N 2.428 122.357 119.914 0.024 0.000 2.350 683 V HA 0.603 4.710 4.120 -0.021 0.000 0.285 683 V C 0.883 176.989 176.094 0.020 0.000 1.014 683 V CA 0.622 62.927 62.300 0.009 0.000 0.831 683 V CB 0.893 32.722 31.823 0.011 0.000 1.000 683 V HN 1.261 nan 8.190 nan 0.000 0.433 684 T N -0.207 114.347 114.554 0.001 0.000 3.048 684 T HA 0.038 4.375 4.350 -0.021 0.000 0.254 684 T C 1.030 175.724 174.700 -0.011 0.000 0.942 684 T CA 0.324 62.426 62.100 0.003 0.000 0.931 684 T CB -0.189 68.680 68.868 0.002 0.000 1.220 684 T HN 0.425 nan 8.240 nan 0.000 0.503 685 N N 1.518 120.205 118.700 -0.021 0.000 2.512 685 N HA 0.156 4.884 4.740 -0.021 0.000 0.183 685 N C 0.574 176.068 175.510 -0.027 0.000 1.073 685 N CA 0.383 53.418 53.050 -0.026 0.000 0.911 685 N CB 0.219 38.686 38.487 -0.033 0.000 0.964 685 N HN 0.355 nan 8.380 nan 0.000 0.447 686 S N -0.663 115.021 115.700 -0.026 0.000 2.715 686 S HA 0.810 5.267 4.470 -0.021 0.000 0.307 686 S C -0.805 173.783 174.600 -0.020 0.000 1.119 686 S CA -0.695 57.490 58.200 -0.026 0.000 0.937 686 S CB 1.150 64.330 63.200 -0.033 0.000 1.150 686 S HN 0.051 nan 8.310 nan 0.000 0.521 687 M N 2.749 122.336 119.600 -0.022 0.000 2.395 687 M HA 0.773 5.240 4.480 -0.021 0.000 0.307 687 M C -2.736 173.551 176.300 -0.021 0.000 1.091 687 M CA -1.842 53.443 55.300 -0.024 0.000 0.919 687 M CB 0.568 33.152 32.600 -0.027 0.000 1.662 687 M HN 0.715 nan 8.290 nan 0.000 0.440 688 P HA 0.602 nan 4.420 nan 0.000 0.274 688 P C -0.649 176.639 177.300 -0.020 0.000 1.231 688 P CA -0.363 62.715 63.100 -0.037 0.000 0.790 688 P CB 0.773 32.450 31.700 -0.038 0.000 0.951 689 V N 2.902 122.793 119.914 -0.038 0.000 2.637 689 V HA 0.155 4.262 4.120 -0.021 0.000 0.296 689 V C 0.783 176.964 176.094 0.145 0.000 1.046 689 V CA 0.376 62.697 62.300 0.034 0.000 1.066 689 V CB -0.013 31.823 31.823 0.020 0.000 0.968 689 V HN 0.536 nan 8.190 nan 0.000 0.483 690 M N 5.431 125.150 119.600 0.200 0.000 2.591 690 M HA 0.623 5.090 4.480 -0.021 0.000 0.306 690 M C -1.112 175.297 176.300 0.182 0.000 1.190 690 M CA -0.442 54.999 55.300 0.235 0.000 0.889 690 M CB 2.699 35.369 32.600 0.117 0.000 1.728 690 M HN 0.376 nan 8.290 nan 0.000 0.458 691 I N 2.938 123.584 120.570 0.126 0.000 2.436 691 I HA 0.436 4.593 4.170 -0.021 0.000 0.289 691 I C -1.449 174.684 176.117 0.027 0.000 1.010 691 I CA -0.827 60.463 61.300 -0.017 0.000 1.098 691 I CB 1.750 39.628 38.000 -0.203 0.000 1.266 691 I HN 0.409 nan 8.210 nan 0.000 0.434 692 L N 6.045 127.281 121.223 0.022 0.000 2.341 692 L HA 0.663 4.991 4.340 -0.021 0.000 0.278 692 L C 0.313 177.204 176.870 0.035 0.000 1.005 692 L CA -0.140 54.724 54.840 0.041 0.000 0.818 692 L CB 1.963 44.049 42.059 0.044 0.000 1.259 692 L HN 0.687 nan 8.230 nan 0.000 0.418 693 T N -1.905 112.684 114.554 0.058 0.000 2.864 693 T HA 0.593 4.931 4.350 -0.021 0.000 0.289 693 T C -0.401 174.349 174.700 0.084 0.000 1.082 693 T CA -1.035 61.099 62.100 0.057 0.000 1.009 693 T CB 1.365 70.269 68.868 0.059 0.000 1.234 693 T HN 0.626 nan 8.240 nan 0.000 0.526 694 E N 0.371 120.613 120.200 0.070 0.000 2.459 694 E HA 0.150 4.487 4.350 -0.021 0.000 0.264 694 E C -1.167 175.522 176.600 0.148 0.000 1.055 694 E CA -0.683 55.770 56.400 0.088 0.000 0.957 694 E CB 0.215 29.941 29.700 0.043 0.000 0.952 694 E HN 0.479 nan 8.360 nan 0.000 0.448 695 F N 3.061 123.010 119.950 -0.001 0.000 2.411 695 F HA 0.260 4.775 4.527 -0.020 0.000 0.350 695 F C -0.476 175.315 175.800 -0.014 0.000 1.114 695 F CA -1.212 56.788 58.000 -0.001 0.000 1.135 695 F CB 1.082 40.084 39.000 0.003 0.000 1.120 695 F HN 0.377 nan 8.300 nan 0.000 0.495 696 M N 6.002 125.176 119.600 -0.709 0.000 2.055 696 M HA 0.190 4.657 4.480 -0.021 0.000 0.347 696 M C 0.782 176.527 176.300 -0.925 0.000 1.123 696 M CA -0.179 54.761 55.300 -0.600 0.000 1.035 696 M CB 0.895 33.287 32.600 -0.346 0.000 1.484 696 M HN 0.607 nan 8.290 nan 0.000 0.428 697 E N 1.234 121.024 120.200 -0.682 0.000 2.204 697 E HA -0.111 4.226 4.350 -0.021 0.000 0.195 697 E C 0.935 177.360 176.600 -0.292 0.000 0.990 697 E CA 1.096 57.219 56.400 -0.462 0.000 0.821 697 E CB 0.172 29.799 29.700 -0.120 0.000 0.750 697 E HN 0.523 nan 8.360 nan 0.000 0.477 698 N N -0.193 118.294 118.700 -0.355 0.000 2.280 698 N HA 0.121 4.848 4.740 -0.021 0.000 0.192 698 N C 0.542 175.888 175.510 -0.272 0.000 1.109 698 N CA 0.792 53.621 53.050 -0.368 0.000 0.855 698 N CB 0.896 38.845 38.487 -0.896 0.000 0.974 698 N HN 0.180 nan 8.380 nan 0.000 0.482 699 G N 1.074 109.725 108.800 -0.248 0.000 2.569 699 G HA2 -0.249 3.698 3.960 -0.021 0.000 0.259 699 G HA3 -0.249 3.698 3.960 -0.021 0.000 0.259 699 G C -0.139 174.707 174.900 -0.089 0.000 1.263 699 G CA -0.177 44.847 45.100 -0.126 0.000 0.928 699 G HN 0.471 nan 8.290 nan 0.000 0.572 700 A N -0.875 121.942 122.820 -0.004 0.000 2.425 700 A HA 0.590 4.898 4.320 -0.021 0.000 0.249 700 A C 1.520 179.153 177.584 0.082 0.000 1.084 700 A CA 0.732 52.780 52.037 0.019 0.000 0.781 700 A CB 0.878 19.898 19.000 0.034 0.000 1.019 700 A HN 2.049 nan 8.150 nan 0.000 0.490 701 L N 1.703 122.966 121.223 0.066 0.000 2.093 701 L HA -0.110 4.217 4.340 -0.021 0.000 0.208 701 L C 2.059 179.043 176.870 0.190 0.000 1.085 701 L CA 2.797 57.718 54.840 0.135 0.000 0.755 701 L CB -0.652 41.446 42.059 0.065 0.000 0.904 701 L HN 0.886 nan 8.230 nan 0.000 0.435 702 D N -1.106 119.377 120.400 0.139 0.000 2.097 702 D HA -0.192 4.435 4.640 -0.021 0.000 0.197 702 D C 1.905 178.304 176.300 0.164 0.000 0.984 702 D CA 1.694 55.783 54.000 0.149 0.000 0.826 702 D CB -0.744 40.142 40.800 0.145 0.000 0.973 702 D HN 0.528 nan 8.370 nan 0.000 0.460 703 S N -0.124 115.673 115.700 0.161 0.000 2.387 703 S HA -0.117 4.340 4.470 -0.021 0.000 0.226 703 S C 2.030 176.751 174.600 0.201 0.000 1.026 703 S CA 0.462 58.757 58.200 0.157 0.000 0.972 703 S CB -1.108 62.173 63.200 0.135 0.000 0.814 703 S HN 0.272 nan 8.310 nan 0.000 0.477 704 F N 2.632 122.641 119.950 0.098 0.000 2.134 704 F HA 0.099 4.612 4.527 -0.024 0.000 0.299 704 F C 1.884 177.809 175.800 0.208 0.000 1.097 704 F CA 1.018 59.097 58.000 0.131 0.000 1.264 704 F CB -0.399 38.666 39.000 0.108 0.000 1.001 704 F HN 0.127 nan 8.300 nan 0.000 0.479 705 L N -0.251 121.080 121.223 0.180 0.000 2.056 705 L HA -0.160 4.168 4.340 -0.021 0.000 0.207 705 L C 2.689 179.660 176.870 0.170 0.000 1.078 705 L CA 1.194 56.160 54.840 0.211 0.000 0.749 705 L CB -0.649 41.559 42.059 0.248 0.000 0.901 705 L HN 0.032 nan 8.230 nan 0.000 0.433 706 R N -0.206 120.370 120.500 0.127 0.000 2.091 706 R HA -0.202 4.126 4.340 -0.021 0.000 0.238 706 R C 2.185 178.481 176.300 -0.007 0.000 1.136 706 R CA 1.282 57.429 56.100 0.078 0.000 0.959 706 R CB -0.554 29.800 30.300 0.090 0.000 0.856 706 R HN 0.169 nan 8.270 nan 0.000 0.437 707 L N 1.309 122.518 121.223 -0.024 0.000 2.191 707 L HA -0.103 4.225 4.340 -0.021 0.000 0.212 707 L C 0.578 177.334 176.870 -0.189 0.000 1.103 707 L CA 1.709 56.502 54.840 -0.078 0.000 0.769 707 L CB -0.152 41.884 42.059 -0.038 0.000 0.908 707 L HN 0.133 nan 8.230 nan 0.000 0.438 708 N N -0.099 118.440 118.700 -0.268 0.000 2.467 708 N HA 0.026 4.753 4.740 -0.021 0.000 0.278 708 N C -0.526 174.683 175.510 -0.502 0.000 1.306 708 N CA -0.153 52.625 53.050 -0.453 0.000 0.905 708 N CB 0.058 38.117 38.487 -0.714 0.000 1.236 708 N HN 0.230 nan 8.380 nan 0.000 0.509 709 D N 0.412 120.555 120.400 -0.427 0.000 2.472 709 D HA 0.074 4.701 4.640 -0.021 0.000 0.248 709 D C 1.382 177.117 176.300 -0.943 0.000 1.174 709 D CA 1.271 54.871 54.000 -0.667 0.000 0.883 709 D CB 0.316 40.923 40.800 -0.321 0.000 1.149 709 D HN 0.535 nan 8.370 nan 0.000 0.488 710 G N 3.888 111.623 108.800 -1.775 0.000 2.184 710 G HA2 -0.353 3.595 3.960 -0.021 0.000 0.264 710 G HA3 -0.353 3.595 3.960 -0.021 0.000 0.264 710 G C 0.877 175.395 174.900 -0.636 0.000 0.975 710 G CA 0.680 45.152 45.100 -1.047 0.000 0.642 710 G HN 0.588 nan 8.290 nan 0.000 0.536 711 Q N -1.212 118.167 119.800 -0.703 0.000 2.282 711 Q HA 0.445 4.773 4.340 -0.021 0.000 0.206 711 Q C 0.238 175.960 176.000 -0.464 0.000 0.878 711 Q CA 0.015 55.490 55.803 -0.547 0.000 0.944 711 Q CB 0.485 28.819 28.738 -0.673 0.000 1.100 711 Q HN 0.587 nan 8.270 nan 0.000 0.509 712 F N 0.305 120.338 119.950 0.139 0.000 2.522 712 F HA 0.328 4.841 4.527 -0.022 0.000 0.324 712 F C 0.840 176.760 175.800 0.201 0.000 1.077 712 F CA -1.357 56.753 58.000 0.184 0.000 0.944 712 F CB 1.477 40.608 39.000 0.219 0.000 1.175 712 F HN -0.191 nan 8.300 nan 0.000 0.468 713 T N -1.495 113.247 114.554 0.313 0.000 2.849 713 T HA 0.195 4.532 4.350 -0.021 0.000 0.284 713 T C 1.019 175.810 174.700 0.152 0.000 1.004 713 T CA -0.797 61.414 62.100 0.185 0.000 1.021 713 T CB 1.370 70.311 68.868 0.122 0.000 1.013 713 T HN 0.367 nan 8.240 nan 0.000 0.527 714 V N 1.434 121.408 119.914 0.100 0.000 2.392 714 V HA -0.142 3.965 4.120 -0.021 0.000 0.249 714 V C 2.554 178.668 176.094 0.034 0.000 1.059 714 V CA 1.444 63.777 62.300 0.054 0.000 1.051 714 V CB -0.820 31.025 31.823 0.036 0.000 0.658 714 V HN 0.784 nan 8.190 nan 0.000 0.455 715 I N -0.375 120.220 120.570 0.042 0.000 2.315 715 I HA -0.219 3.938 4.170 -0.021 0.000 0.248 715 I C 2.548 178.677 176.117 0.020 0.000 1.117 715 I CA 1.539 62.855 61.300 0.027 0.000 1.404 715 I CB -0.924 37.093 38.000 0.028 0.000 1.071 715 I HN 0.463 nan 8.210 nan 0.000 0.419 716 Q N 0.284 120.106 119.800 0.038 0.000 2.079 716 Q HA -0.149 4.178 4.340 -0.021 0.000 0.200 716 Q C 2.416 178.396 176.000 -0.034 0.000 0.974 716 Q CA 1.203 57.010 55.803 0.006 0.000 0.840 716 Q CB -0.024 28.738 28.738 0.041 0.000 0.898 716 Q HN 0.478 nan 8.270 nan 0.000 0.430 717 L N -0.195 121.018 121.223 -0.015 0.000 2.093 717 L HA -0.162 4.166 4.340 -0.021 0.000 0.208 717 L C 2.310 179.148 176.870 -0.054 0.000 1.085 717 L CA 0.689 55.487 54.840 -0.069 0.000 0.755 717 L CB -0.380 41.611 42.059 -0.114 0.000 0.904 717 L HN 0.104 nan 8.230 nan 0.000 0.435 718 V N 0.182 120.080 119.914 -0.027 0.000 2.427 718 V HA -0.186 3.921 4.120 -0.021 0.000 0.248 718 V C 2.629 178.724 176.094 0.001 0.000 1.051 718 V CA 1.902 64.198 62.300 -0.008 0.000 1.048 718 V CB -1.138 30.685 31.823 0.001 0.000 0.666 718 V HN 0.566 nan 8.190 nan 0.000 0.456 719 G N -0.553 108.241 108.800 -0.010 0.000 2.440 719 G HA2 -0.282 3.665 3.960 -0.021 0.000 0.218 719 G HA3 -0.282 3.665 3.960 -0.021 0.000 0.218 719 G C 1.614 176.504 174.900 -0.016 0.000 1.154 719 G CA 1.163 46.255 45.100 -0.013 0.000 0.767 719 G HN 0.434 nan 8.290 nan 0.000 0.552 720 M N -0.149 119.430 119.600 -0.035 0.000 2.086 720 M HA 0.068 4.536 4.480 -0.021 0.000 0.261 720 M C 2.579 178.884 176.300 0.008 0.000 1.067 720 M CA 1.099 56.377 55.300 -0.036 0.000 1.116 720 M CB -0.414 32.148 32.600 -0.064 0.000 1.348 720 M HN 0.125 nan 8.290 nan 0.000 0.407 721 L N -0.669 120.568 121.223 0.022 0.000 2.131 721 L HA -0.195 4.133 4.340 -0.021 0.000 0.210 721 L C 2.822 179.802 176.870 0.183 0.000 1.092 721 L CA 0.925 55.828 54.840 0.104 0.000 0.759 721 L CB -0.680 41.426 42.059 0.079 0.000 0.903 721 L HN 0.325 nan 8.230 nan 0.000 0.435 722 R N 0.586 121.145 120.500 0.098 0.000 2.075 722 R HA -0.112 4.216 4.340 -0.021 0.000 0.232 722 R C 2.143 178.481 176.300 0.064 0.000 1.126 722 R CA 1.573 57.719 56.100 0.076 0.000 0.963 722 R CB -0.664 29.660 30.300 0.040 0.000 0.858 722 R HN 0.378 nan 8.270 nan 0.000 0.435 723 G N 1.302 110.130 108.800 0.047 0.000 2.446 723 G HA2 -0.229 3.719 3.960 -0.021 0.000 0.217 723 G HA3 -0.229 3.719 3.960 -0.021 0.000 0.217 723 G C 1.686 176.616 174.900 0.049 0.000 1.168 723 G CA 0.904 46.027 45.100 0.038 0.000 0.771 723 G HN 0.320 nan 8.290 nan 0.000 0.551 724 I N 1.437 122.054 120.570 0.079 0.000 2.226 724 I HA -0.176 3.981 4.170 -0.021 0.000 0.245 724 I C 3.280 179.441 176.117 0.073 0.000 1.100 724 I CA 1.034 62.397 61.300 0.105 0.000 1.374 724 I CB -0.246 37.870 38.000 0.192 0.000 1.057 724 I HN 0.239 nan 8.210 nan 0.000 0.413 725 A N -0.308 122.568 122.820 0.094 0.000 1.933 725 A HA -0.223 4.084 4.320 -0.021 0.000 0.218 725 A C 2.492 179.995 177.584 -0.136 0.000 1.175 725 A CA 2.142 54.093 52.037 -0.143 0.000 0.628 725 A CB -0.711 18.193 19.000 -0.159 0.000 0.814 725 A HN 0.399 nan 8.150 nan 0.000 0.444 726 S N -0.604 115.073 115.700 -0.039 0.000 2.368 726 S HA -0.008 4.450 4.470 -0.021 0.000 0.224 726 S C 2.075 176.579 174.600 -0.159 0.000 1.029 726 S CA 1.665 59.867 58.200 0.002 0.000 0.988 726 S CB -0.729 62.550 63.200 0.131 0.000 0.838 726 S HN 0.682 nan 8.310 nan 0.000 0.462 727 G N 2.050 110.733 108.800 -0.195 0.000 2.491 727 G HA2 -0.222 3.725 3.960 -0.021 0.000 0.218 727 G HA3 -0.222 3.725 3.960 -0.021 0.000 0.218 727 G C 1.475 176.150 174.900 -0.374 0.000 1.180 727 G CA 1.303 46.175 45.100 -0.380 0.000 0.774 727 G HN 0.434 nan 8.290 nan 0.000 0.562 728 M N 0.136 119.477 119.600 -0.432 0.000 2.159 728 M HA 0.023 4.490 4.480 -0.021 0.000 0.263 728 M C 2.370 178.253 176.300 -0.694 0.000 1.063 728 M CA 0.974 55.825 55.300 -0.747 0.000 1.110 728 M CB -1.112 30.614 32.600 -1.456 0.000 1.374 728 M HN 0.296 nan 8.290 nan 0.000 0.411 729 R N -0.656 119.588 120.500 -0.426 0.000 2.096 729 R HA -0.244 4.084 4.340 -0.021 0.000 0.240 729 R C 2.338 178.593 176.300 -0.075 0.000 1.139 729 R CA 1.973 58.013 56.100 -0.101 0.000 0.952 729 R CB -0.556 29.744 30.300 -0.001 0.000 0.854 729 R HN 0.373 nan 8.270 nan 0.000 0.436 730 Y N 0.970 121.095 120.300 -0.292 0.000 2.145 730 Y HA -0.204 4.331 4.550 -0.025 0.000 0.286 730 Y C 1.910 177.656 175.900 -0.257 0.000 1.145 730 Y CA 1.814 59.742 58.100 -0.287 0.000 1.148 730 Y CB -0.244 37.877 38.460 -0.566 0.000 0.981 730 Y HN 0.046 nan 8.280 nan 0.000 0.507 731 L N -0.225 120.843 121.223 -0.259 0.000 2.046 731 L HA -0.213 4.114 4.340 -0.021 0.000 0.208 731 L C 2.830 179.640 176.870 -0.101 0.000 1.077 731 L CA 1.164 55.849 54.840 -0.259 0.000 0.747 731 L CB -1.037 40.974 42.059 -0.079 0.000 0.896 731 L HN 0.352 nan 8.230 nan 0.000 0.432 732 A N -0.013 122.771 122.820 -0.061 0.000 1.902 732 A HA -0.264 4.043 4.320 -0.021 0.000 0.217 732 A C 2.192 179.777 177.584 0.002 0.000 1.181 732 A CA 1.944 54.008 52.037 0.044 0.000 0.623 732 A CB -0.494 18.610 19.000 0.172 0.000 0.818 732 A HN 0.400 nan 8.150 nan 0.000 0.443 733 E N -0.146 120.017 120.200 -0.061 0.000 2.153 733 E HA -0.133 4.204 4.350 -0.021 0.000 0.194 733 E C 1.654 178.187 176.600 -0.111 0.000 0.988 733 E CA 1.316 57.671 56.400 -0.075 0.000 0.811 733 E CB -0.266 29.379 29.700 -0.091 0.000 0.746 733 E HN 0.499 nan 8.360 nan 0.000 0.466 734 M N 0.063 119.544 119.600 -0.198 0.000 2.628 734 M HA 0.122 4.590 4.480 -0.021 0.000 0.232 734 M C 0.384 176.696 176.300 0.021 0.000 1.128 734 M CA 0.472 55.695 55.300 -0.128 0.000 1.040 734 M CB -0.423 32.049 32.600 -0.215 0.000 1.608 734 M HN -0.033 nan 8.290 nan 0.000 0.507 735 S N 0.217 115.937 115.700 0.032 0.000 3.587 735 S HA -0.212 4.246 4.470 -0.021 0.000 0.337 735 S C -0.248 174.429 174.600 0.129 0.000 1.119 735 S CA 0.631 58.874 58.200 0.072 0.000 0.976 735 S CB -2.074 61.161 63.200 0.057 0.000 0.922 735 S HN 0.668 nan 8.310 nan 0.000 0.503 736 Y N 1.234 121.560 120.300 0.043 0.000 2.335 736 Y HA 0.537 5.071 4.550 -0.027 0.000 0.339 736 Y C -0.077 175.891 175.900 0.114 0.000 0.987 736 Y CA -0.676 57.488 58.100 0.107 0.000 1.140 736 Y CB 0.899 39.462 38.460 0.172 0.000 1.173 736 Y HN 0.046 nan 8.280 nan 0.000 0.486 737 V N 6.760 126.433 119.914 -0.401 0.000 2.439 737 V HA 0.069 4.177 4.120 -0.021 0.000 0.282 737 V C 0.955 176.832 176.094 -0.362 0.000 1.039 737 V CA -0.402 61.784 62.300 -0.190 0.000 0.913 737 V CB 1.129 32.919 31.823 -0.054 0.000 0.983 737 V HN 0.910 nan 8.190 nan 0.000 0.460 738 H N 4.969 124.005 119.070 -0.058 0.000 2.355 738 H HA 0.054 4.580 4.556 -0.050 0.000 0.303 738 H C 1.485 176.778 175.328 -0.058 0.000 1.061 738 H CA 1.819 57.898 56.048 0.051 0.000 1.368 738 H CB 0.431 30.270 29.762 0.127 0.000 1.412 738 H HN 0.745 nan 8.280 nan 0.000 0.523 739 R N -0.913 119.664 120.500 0.129 0.000 3.603 739 R HA -0.173 4.154 4.340 -0.021 0.000 0.479 739 R C -0.315 176.049 176.300 0.106 0.000 0.745 739 R CA 1.360 57.451 56.100 -0.016 0.000 1.476 739 R CB -1.522 28.484 30.300 -0.490 0.000 2.147 739 R HN 0.333 nan 8.270 nan 0.000 0.447 740 D N 0.359 120.938 120.400 0.297 0.000 2.908 740 D HA 0.159 4.786 4.640 -0.021 0.000 0.361 740 D C -1.086 175.323 176.300 0.182 0.000 1.416 740 D CA -0.428 53.689 54.000 0.195 0.000 0.796 740 D CB 0.424 41.250 40.800 0.043 0.000 1.185 740 D HN 0.047 nan 8.370 nan 0.000 0.451 741 L N 1.685 122.990 121.223 0.137 0.000 2.433 741 L HA 0.636 4.963 4.340 -0.021 0.000 0.275 741 L C -0.556 176.278 176.870 -0.060 0.000 1.128 741 L CA 0.166 54.939 54.840 -0.112 0.000 0.875 741 L CB 0.174 42.235 42.059 0.004 0.000 1.171 741 L HN 0.192 nan 8.230 nan 0.000 0.463 742 A N 4.012 126.703 122.820 -0.215 0.000 2.604 742 A HA 0.715 5.023 4.320 -0.021 0.000 0.295 742 A C 0.567 178.067 177.584 -0.141 0.000 1.067 742 A CA -0.159 51.678 52.037 -0.334 0.000 0.683 742 A CB 0.724 19.038 19.000 -1.143 0.000 1.281 742 A HN 0.986 nan 8.150 nan 0.000 0.407 743 A N 0.939 123.774 122.820 0.025 0.000 1.978 743 A HA -0.170 4.137 4.320 -0.021 0.000 0.220 743 A C 1.965 179.540 177.584 -0.014 0.000 1.170 743 A CA 2.069 54.127 52.037 0.036 0.000 0.636 743 A CB -0.642 18.429 19.000 0.118 0.000 0.810 743 A HN 1.126 nan 8.150 nan 0.000 0.448 744 R N -0.719 119.743 120.500 -0.064 0.000 2.200 744 R HA -0.075 4.252 4.340 -0.021 0.000 0.234 744 R C 0.630 176.879 176.300 -0.084 0.000 1.127 744 R CA 1.674 57.733 56.100 -0.070 0.000 0.989 744 R CB -0.478 29.752 30.300 -0.117 0.000 0.869 744 R HN 0.357 nan 8.270 nan 0.000 0.459 745 N N 0.377 119.004 118.700 -0.122 0.000 2.270 745 N HA 0.138 4.866 4.740 -0.021 0.000 0.198 745 N C -0.544 174.907 175.510 -0.098 0.000 1.117 745 N CA 0.180 53.165 53.050 -0.109 0.000 0.845 745 N CB 0.543 38.956 38.487 -0.124 0.000 0.980 745 N HN 0.152 nan 8.380 nan 0.000 0.486 746 I N 1.758 122.281 120.570 -0.077 0.000 2.336 746 I HA 0.319 4.476 4.170 -0.021 0.000 0.292 746 I C 0.281 176.366 176.117 -0.054 0.000 0.991 746 I CA -0.536 60.728 61.300 -0.060 0.000 1.227 746 I CB 1.197 39.169 38.000 -0.046 0.000 1.366 746 I HN -0.231 nan 8.210 nan 0.000 0.466 747 L N 6.095 127.280 121.223 -0.065 0.000 2.331 747 L HA 0.663 4.991 4.340 -0.021 0.000 0.275 747 L C -0.457 176.325 176.870 -0.147 0.000 1.022 747 L CA -0.968 53.811 54.840 -0.101 0.000 0.812 747 L CB 2.161 44.163 42.059 -0.095 0.000 1.257 747 L HN 0.214 nan 8.230 nan 0.000 0.435 748 V N 1.269 121.044 119.914 -0.233 0.000 2.540 748 V HA 0.374 4.481 4.120 -0.021 0.000 0.302 748 V C -0.306 175.571 176.094 -0.363 0.000 1.035 748 V CA -0.895 61.210 62.300 -0.325 0.000 0.873 748 V CB 1.673 33.182 31.823 -0.523 0.000 0.992 748 V HN 0.890 nan 8.190 nan 0.000 0.428 749 N N 2.530 121.059 118.700 -0.285 0.000 2.491 749 N HA 0.197 4.924 4.740 -0.021 0.000 0.279 749 N C 1.351 176.726 175.510 -0.224 0.000 1.236 749 N CA -0.089 52.815 53.050 -0.244 0.000 0.982 749 N CB 0.969 39.360 38.487 -0.161 0.000 1.194 749 N HN 0.545 nan 8.380 nan 0.000 0.582 750 S N -0.630 114.984 115.700 -0.143 0.000 2.419 750 S HA -0.125 4.333 4.470 -0.021 0.000 0.235 750 S C 0.691 175.256 174.600 -0.059 0.000 1.019 750 S CA 0.696 58.848 58.200 -0.080 0.000 0.982 750 S CB -0.579 62.607 63.200 -0.023 0.000 0.789 750 S HN 0.611 nan 8.310 nan 0.000 0.490 751 N N 1.492 120.148 118.700 -0.072 0.000 2.314 751 N HA 0.300 5.027 4.740 -0.021 0.000 0.200 751 N C 0.395 175.853 175.510 -0.087 0.000 1.135 751 N CA 0.369 53.384 53.050 -0.058 0.000 0.835 751 N CB 0.003 38.461 38.487 -0.048 0.000 0.989 751 N HN 0.467 nan 8.380 nan 0.000 0.478 752 L N -1.221 119.919 121.223 -0.139 0.000 4.696 752 L HA -0.206 4.121 4.340 -0.021 0.000 0.425 752 L C -0.510 176.268 176.870 -0.154 0.000 1.115 752 L CA 0.128 54.858 54.840 -0.183 0.000 0.996 752 L CB -2.103 39.848 42.059 -0.180 0.000 2.077 752 L HN -0.103 nan 8.230 nan 0.000 0.792 753 V N 0.370 120.206 119.914 -0.130 0.000 2.508 753 V HA 0.075 4.183 4.120 -0.021 0.000 0.281 753 V C 0.876 176.903 176.094 -0.111 0.000 1.041 753 V CA -0.029 62.210 62.300 -0.101 0.000 1.016 753 V CB 1.260 33.034 31.823 -0.082 0.000 0.984 753 V HN 0.308 nan 8.190 nan 0.000 0.478 754 C N 6.434 125.685 119.300 -0.081 0.000 2.330 754 C HA 0.559 5.007 4.460 -0.021 0.000 0.344 754 C C 0.353 175.319 174.990 -0.040 0.000 1.273 754 C CA -1.002 57.974 59.018 -0.070 0.000 1.879 754 C CB -0.069 27.642 27.740 -0.048 0.000 2.376 754 C HN 0.846 nan 8.230 nan 0.000 0.534 755 K N 2.431 122.806 120.400 -0.041 0.000 2.427 755 K HA 0.546 4.854 4.320 -0.021 0.000 0.252 755 K C -1.158 175.444 176.600 0.003 0.000 0.931 755 K CA -0.612 55.670 56.287 -0.008 0.000 0.793 755 K CB 2.004 34.502 32.500 -0.004 0.000 1.211 755 K HN 0.386 nan 8.250 nan 0.000 0.426 756 V N 2.541 122.472 119.914 0.028 0.000 2.572 756 V HA 0.089 4.196 4.120 -0.021 0.000 0.291 756 V C 0.542 176.723 176.094 0.145 0.000 1.039 756 V CA 0.081 62.393 62.300 0.020 0.000 1.055 756 V CB 0.782 32.611 31.823 0.010 0.000 0.969 756 V HN 0.995 nan 8.190 nan 0.000 0.482 757 S N 2.414 118.110 115.700 -0.007 0.000 2.810 757 S HA 0.726 5.183 4.470 -0.021 0.000 0.315 757 S C -0.575 173.797 174.600 -0.381 0.000 1.138 757 S CA -0.395 57.807 58.200 0.004 0.000 0.889 757 S CB 1.799 65.029 63.200 0.050 0.000 1.236 757 S HN 0.864 nan 8.310 nan 0.000 0.548 758 D N -0.466 119.770 120.400 -0.272 0.000 4.288 758 D HA -0.080 4.547 4.640 -0.021 0.000 0.248 758 D C -1.394 174.565 176.300 -0.569 0.000 1.054 758 D CA 0.518 54.359 54.000 -0.266 0.000 1.179 758 D CB -1.625 39.089 40.800 -0.143 0.000 0.859 758 D HN 0.459 nan 8.370 nan 0.000 0.402 783 P HA 0.221 nan 4.420 nan 0.000 0.263 783 P C 1.002 178.500 177.300 0.330 0.000 1.601 783 P CA -0.280 62.975 63.100 0.258 0.000 1.161 783 P CB 0.431 32.260 31.700 0.215 0.000 1.730 784 I N 3.226 123.914 120.570 0.197 0.000 2.151 784 I HA -0.251 3.906 4.170 -0.021 0.000 0.243 784 I C 2.382 178.510 176.117 0.018 0.000 1.080 784 I CA 1.812 63.150 61.300 0.064 0.000 1.339 784 I CB -0.895 37.091 38.000 -0.023 0.000 1.039 784 I HN 0.419 nan 8.210 nan 0.000 0.409 785 R N -0.435 120.065 120.500 0.000 0.000 2.307 785 R HA -0.118 4.209 4.340 -0.021 0.000 0.199 785 R C 1.488 177.633 176.300 -0.259 0.000 1.000 785 R CA 0.617 56.553 56.100 -0.273 0.000 1.023 785 R CB -0.429 29.602 30.300 -0.447 0.000 0.908 785 R HN 0.434 nan 8.270 nan 0.000 0.473 786 W N 1.535 122.924 121.300 0.148 0.000 3.220 786 W HA 0.234 4.905 4.660 0.018 0.000 0.328 786 W C -0.292 176.401 176.519 0.291 0.000 1.205 786 W CA -0.371 57.117 57.345 0.238 0.000 1.773 786 W CB 0.675 30.249 29.460 0.191 0.000 1.086 786 W HN -0.099 nan 8.180 nan 0.000 0.622 787 T N 1.201 115.930 114.554 0.290 0.000 2.829 787 T HA 0.528 4.866 4.350 -0.021 0.000 0.282 787 T C 0.281 174.757 174.700 -0.374 0.000 0.990 787 T CA -0.380 61.782 62.100 0.104 0.000 1.028 787 T CB 2.150 71.090 68.868 0.120 0.000 0.951 787 T HN -0.052 nan 8.240 nan 0.000 0.460 788 A N 4.925 127.424 122.820 -0.534 0.000 2.498 788 A HA 0.367 4.675 4.320 -0.021 0.000 0.239 788 A C -0.930 176.132 177.584 -0.870 0.000 1.068 788 A CA -1.109 50.264 52.037 -1.105 0.000 0.766 788 A CB -0.096 18.624 19.000 -0.466 0.000 1.003 788 A HN 0.554 nan 8.150 nan 0.000 0.497 789 P HA -0.227 nan 4.420 nan 0.000 0.216 789 P C 1.190 178.176 177.300 -0.523 0.000 1.150 789 P CA 1.715 64.433 63.100 -0.636 0.000 0.843 789 P CB 0.060 31.447 31.700 -0.521 0.000 0.787 790 E N 0.609 120.543 120.200 -0.444 0.000 2.152 790 E HA -0.109 4.228 4.350 -0.021 0.000 0.192 790 E C 1.890 178.243 176.600 -0.410 0.000 0.983 790 E CA 1.457 57.626 56.400 -0.384 0.000 0.818 790 E CB -1.139 28.510 29.700 -0.086 0.000 0.758 790 E HN 0.158 nan 8.360 nan 0.000 0.467 791 A N 1.495 124.040 122.820 -0.457 0.000 1.968 791 A HA 0.030 4.337 4.320 -0.021 0.000 0.217 791 A C 2.379 179.606 177.584 -0.596 0.000 1.169 791 A CA 0.906 52.538 52.037 -0.675 0.000 0.638 791 A CB -0.518 17.944 19.000 -0.897 0.000 0.812 791 A HN 0.234 nan 8.150 nan 0.000 0.446 792 I N -0.259 120.043 120.570 -0.445 0.000 2.163 792 I HA -0.259 3.898 4.170 -0.021 0.000 0.240 792 I C 3.014 178.928 176.117 -0.339 0.000 1.081 792 I CA 1.129 62.240 61.300 -0.315 0.000 1.353 792 I CB -0.393 37.429 38.000 -0.296 0.000 1.054 792 I HN 0.338 nan 8.210 nan 0.000 0.407 793 A N 0.581 123.087 122.820 -0.524 0.000 1.877 793 A HA -0.160 4.147 4.320 -0.021 0.000 0.216 793 A C 1.887 179.156 177.584 -0.526 0.000 1.186 793 A CA 1.707 53.323 52.037 -0.702 0.000 0.620 793 A CB -0.815 17.414 19.000 -1.285 0.000 0.822 793 A HN 0.501 nan 8.150 nan 0.000 0.443 794 F N -2.623 117.235 119.950 -0.154 0.000 2.706 794 F HA 0.384 4.899 4.527 -0.019 0.000 0.313 794 F C 1.712 177.435 175.800 -0.128 0.000 1.096 794 F CA 0.332 58.258 58.000 -0.123 0.000 1.219 794 F CB 0.503 39.434 39.000 -0.115 0.000 1.051 794 F HN 0.272 nan 8.300 nan 0.000 0.568 795 R N 0.604 121.059 120.500 -0.076 0.000 3.847 795 R HA -0.252 4.075 4.340 -0.021 0.000 0.304 795 R C 0.308 176.513 176.300 -0.158 0.000 1.203 795 R CA 1.202 57.236 56.100 -0.110 0.000 0.835 795 R CB -3.463 26.908 30.300 0.117 0.000 1.253 795 R HN 0.081 nan 8.270 nan 0.000 0.516 796 K N 0.488 120.760 120.400 -0.212 0.000 2.171 796 K HA 0.544 4.851 4.320 -0.021 0.000 0.274 796 K C -0.681 175.756 176.600 -0.271 0.000 1.110 796 K CA -0.171 56.049 56.287 -0.112 0.000 0.952 796 K CB -0.705 31.798 32.500 0.006 0.000 1.309 796 K HN 0.447 nan 8.250 nan 0.000 0.414 797 F N 2.133 122.102 119.950 0.033 0.000 2.391 797 F HA 0.368 4.897 4.527 0.003 0.000 0.359 797 F C 1.269 177.089 175.800 0.034 0.000 1.122 797 F CA -0.341 57.677 58.000 0.030 0.000 1.120 797 F CB 1.703 40.712 39.000 0.015 0.000 1.142 797 F HN 0.538 nan 8.300 nan 0.000 0.483 798 T N -1.703 112.969 114.554 0.196 0.000 2.864 798 T HA 0.285 4.622 4.350 -0.021 0.000 0.289 798 T C 0.849 175.660 174.700 0.184 0.000 1.082 798 T CA -0.744 61.446 62.100 0.150 0.000 1.009 798 T CB 1.512 70.439 68.868 0.099 0.000 1.234 798 T HN 0.258 nan 8.240 nan 0.000 0.526 799 S N 0.026 115.828 115.700 0.170 0.000 2.419 799 S HA -0.041 4.417 4.470 -0.021 0.000 0.235 799 S C 2.259 176.988 174.600 0.214 0.000 1.019 799 S CA 1.243 59.587 58.200 0.239 0.000 0.982 799 S CB -0.874 62.458 63.200 0.220 0.000 0.789 799 S HN 0.861 nan 8.310 nan 0.000 0.490 800 A N 1.509 124.408 122.820 0.132 0.000 1.929 800 A HA -0.041 4.267 4.320 -0.021 0.000 0.216 800 A C 2.306 179.988 177.584 0.164 0.000 1.176 800 A CA 1.591 53.684 52.037 0.094 0.000 0.628 800 A CB -0.773 18.268 19.000 0.067 0.000 0.816 800 A HN 0.607 nan 8.150 nan 0.000 0.444 801 S N 0.334 116.139 115.700 0.176 0.000 2.382 801 S HA -0.184 4.274 4.470 -0.021 0.000 0.228 801 S C 1.382 176.190 174.600 0.346 0.000 1.027 801 S CA 1.414 59.741 58.200 0.211 0.000 0.991 801 S CB -0.498 62.770 63.200 0.114 0.000 0.823 801 S HN 0.468 nan 8.310 nan 0.000 0.469 802 D N 2.415 123.034 120.400 0.365 0.000 2.144 802 D HA 0.062 4.689 4.640 -0.021 0.000 0.199 802 D C 2.236 178.859 176.300 0.538 0.000 0.984 802 D CA 1.380 55.663 54.000 0.470 0.000 0.834 802 D CB -0.639 40.467 40.800 0.511 0.000 0.955 802 D HN 0.549 nan 8.370 nan 0.000 0.465 803 A N 0.832 123.827 122.820 0.293 0.000 1.902 803 A HA -0.176 4.131 4.320 -0.021 0.000 0.217 803 A C 2.135 179.884 177.584 0.275 0.000 1.181 803 A CA 1.128 53.171 52.037 0.011 0.000 0.623 803 A CB -1.101 17.700 19.000 -0.331 0.000 0.818 803 A HN 0.422 nan 8.150 nan 0.000 0.443 804 W N 1.674 123.093 121.300 0.199 0.000 2.317 804 W HA -0.201 4.441 4.660 -0.029 0.000 0.318 804 W C 2.092 178.866 176.519 0.424 0.000 1.227 804 W CA 2.283 59.827 57.345 0.333 0.000 1.269 804 W CB -0.850 28.766 29.460 0.260 0.000 1.155 804 W HN 0.399 nan 8.180 nan 0.000 0.484 805 S N -0.122 116.016 115.700 0.730 0.000 2.383 805 S HA -0.285 4.172 4.470 -0.021 0.000 0.229 805 S C 1.506 176.409 174.600 0.505 0.000 1.030 805 S CA 1.744 60.325 58.200 0.635 0.000 1.002 805 S CB -1.170 62.356 63.200 0.543 0.000 0.829 805 S HN 0.449 nan 8.310 nan 0.000 0.467 806 Y N 2.528 123.048 120.300 0.367 0.000 2.181 806 Y HA -0.076 4.458 4.550 -0.026 0.000 0.288 806 Y C 2.411 178.422 175.900 0.186 0.000 1.146 806 Y CA 1.224 59.496 58.100 0.286 0.000 1.164 806 Y CB -0.981 37.708 38.460 0.381 0.000 0.982 806 Y HN 0.217 nan 8.280 nan 0.000 0.515 807 G N 1.145 110.037 108.800 0.153 0.000 2.469 807 G HA2 -0.283 3.664 3.960 -0.021 0.000 0.219 807 G HA3 -0.283 3.664 3.960 -0.021 0.000 0.219 807 G C 1.573 176.605 174.900 0.220 0.000 1.150 807 G CA 1.404 46.429 45.100 -0.126 0.000 0.763 807 G HN 0.419 nan 8.290 nan 0.000 0.561 808 I N 0.889 121.742 120.570 0.471 0.000 2.179 808 I HA -0.135 4.023 4.170 -0.021 0.000 0.242 808 I C 3.006 179.300 176.117 0.296 0.000 1.088 808 I CA 0.782 62.293 61.300 0.351 0.000 1.357 808 I CB -1.294 36.801 38.000 0.159 0.000 1.051 808 I HN 0.049 nan 8.210 nan 0.000 0.409 809 V N 0.900 120.946 119.914 0.219 0.000 2.324 809 V HA -0.325 3.783 4.120 -0.021 0.000 0.250 809 V C 2.676 178.733 176.094 -0.063 0.000 1.060 809 V CA 1.867 64.217 62.300 0.084 0.000 1.042 809 V CB -0.615 31.171 31.823 -0.062 0.000 0.650 809 V HN 0.357 nan 8.190 nan 0.000 0.450 810 M N -1.690 117.773 119.600 -0.227 0.000 2.080 810 M HA -0.260 4.208 4.480 -0.021 0.000 0.260 810 M C 2.084 178.370 176.300 -0.022 0.000 1.068 810 M CA 2.583 57.763 55.300 -0.201 0.000 1.109 810 M CB -0.549 31.906 32.600 -0.242 0.000 1.342 810 M HN 0.549 nan 8.290 nan 0.000 0.405 811 W N 1.668 122.931 121.300 -0.062 0.000 2.358 811 W HA -0.189 4.457 4.660 -0.023 0.000 0.303 811 W C 2.073 178.558 176.519 -0.056 0.000 1.208 811 W CA 1.785 59.122 57.345 -0.013 0.000 1.274 811 W CB -0.068 29.441 29.460 0.081 0.000 1.138 811 W HN 0.209 nan 8.180 nan 0.000 0.515 812 E N -0.440 119.909 120.200 0.248 0.000 2.058 812 E HA -0.260 4.078 4.350 -0.021 0.000 0.194 812 E C 2.074 178.613 176.600 -0.102 0.000 0.997 812 E CA 1.951 58.418 56.400 0.112 0.000 0.801 812 E CB -0.630 29.215 29.700 0.241 0.000 0.746 812 E HN 0.173 nan 8.360 nan 0.000 0.450 813 V N 1.190 121.032 119.914 -0.120 0.000 2.307 813 V HA -0.243 3.865 4.120 -0.021 0.000 0.245 813 V C 2.180 178.025 176.094 -0.416 0.000 1.045 813 V CA 1.350 63.516 62.300 -0.223 0.000 1.024 813 V CB -0.275 31.441 31.823 -0.178 0.000 0.651 813 V HN 0.333 nan 8.190 nan 0.000 0.449 814 M N -0.367 119.021 119.600 -0.353 0.000 2.476 814 M HA -0.005 4.462 4.480 -0.021 0.000 0.262 814 M C 1.881 177.945 176.300 -0.394 0.000 1.079 814 M CA 1.129 56.204 55.300 -0.374 0.000 1.104 814 M CB -1.100 31.348 32.600 -0.254 0.000 1.409 814 M HN 0.295 nan 8.290 nan 0.000 0.467 815 S N -0.884 114.530 115.700 -0.477 0.000 2.577 815 S HA 0.200 4.657 4.470 -0.021 0.000 0.219 815 S C 0.102 174.668 174.600 -0.056 0.000 0.962 815 S CA -0.439 57.519 58.200 -0.404 0.000 0.921 815 S CB -0.354 62.282 63.200 -0.940 0.000 0.789 815 S HN 0.469 nan 8.310 nan 0.000 0.497 816 F N 1.380 121.252 119.950 -0.130 0.000 3.067 816 F HA -0.239 4.276 4.527 -0.020 0.000 0.279 816 F C 1.244 177.034 175.800 -0.018 0.000 0.945 816 F CA 0.674 58.645 58.000 -0.049 0.000 0.948 816 F CB -1.908 37.060 39.000 -0.053 0.000 0.898 816 F HN 0.389 nan 8.300 nan 0.000 0.746 817 G N -0.488 108.360 108.800 0.080 0.000 2.132 817 G HA2 -0.237 3.710 3.960 -0.021 0.000 0.228 817 G HA3 -0.237 3.710 3.960 -0.021 0.000 0.228 817 G C -0.025 174.957 174.900 0.137 0.000 1.000 817 G CA 0.026 45.200 45.100 0.123 0.000 0.693 817 G HN 0.561 nan 8.290 nan 0.000 0.515 818 E N 0.256 120.510 120.200 0.090 0.000 2.404 818 E HA 0.432 4.769 4.350 -0.021 0.000 0.261 818 E C 0.945 177.678 176.600 0.221 0.000 1.074 818 E CA -0.716 55.773 56.400 0.148 0.000 0.917 818 E CB 0.326 30.095 29.700 0.115 0.000 0.965 818 E HN 0.460 nan 8.360 nan 0.000 0.433 819 R N 3.997 124.605 120.500 0.180 0.000 2.347 819 R HA 0.216 4.543 4.340 -0.021 0.000 0.304 819 R C -2.084 174.131 176.300 -0.141 0.000 1.072 819 R CA -1.611 54.556 56.100 0.113 0.000 0.980 819 R CB 0.239 30.613 30.300 0.123 0.000 0.986 819 R HN 0.337 nan 8.270 nan 0.000 0.448 820 P HA -0.073 nan 4.420 nan 0.000 0.262 820 P C -1.067 175.826 177.300 -0.677 0.000 1.182 820 P CA 0.546 63.107 63.100 -0.899 0.000 0.761 820 P CB 0.029 31.191 31.700 -0.896 0.000 0.795 821 Y N 0.248 119.941 120.300 -1.012 0.000 4.490 821 Y HA -0.327 4.207 4.550 -0.027 0.000 0.233 821 Y C 1.428 177.264 175.900 -0.107 0.000 1.101 821 Y CA 0.738 58.539 58.100 -0.499 0.000 2.010 821 Y CB -2.892 35.360 38.460 -0.347 0.000 1.622 821 Y HN 0.462 nan 8.280 nan 0.000 0.675 822 W N -1.512 119.806 121.300 0.030 0.000 2.420 822 W HA -0.490 4.163 4.660 -0.011 0.000 0.311 822 W C 1.744 178.297 176.519 0.056 0.000 1.494 822 W CA 2.590 59.981 57.345 0.077 0.000 1.443 822 W CB -1.622 27.887 29.460 0.083 0.000 0.899 822 W HN 0.362 nan 8.180 nan 0.000 0.503 823 D N 1.323 121.923 120.400 0.334 0.000 2.349 823 D HA 0.347 4.975 4.640 -0.021 0.000 0.214 823 D C 0.968 177.331 176.300 0.104 0.000 1.063 823 D CA 0.501 54.604 54.000 0.172 0.000 0.847 823 D CB -0.140 40.739 40.800 0.132 0.000 0.933 823 D HN 0.142 nan 8.370 nan 0.000 0.513 824 M N 1.850 121.517 119.600 0.112 0.000 2.235 824 M HA 0.127 4.594 4.480 -0.021 0.000 0.336 824 M C 1.199 177.493 176.300 -0.011 0.000 1.146 824 M CA 0.043 55.359 55.300 0.025 0.000 1.018 824 M CB 0.834 33.432 32.600 -0.003 0.000 1.694 824 M HN 0.379 nan 8.290 nan 0.000 0.451 825 S N 2.111 117.788 115.700 -0.039 0.000 2.624 825 S HA 0.186 4.643 4.470 -0.021 0.000 0.263 825 S C 0.779 175.323 174.600 -0.093 0.000 1.287 825 S CA -0.771 57.402 58.200 -0.046 0.000 0.990 825 S CB 0.770 63.947 63.200 -0.039 0.000 0.950 825 S HN 0.697 nan 8.310 nan 0.000 0.561 826 N N 0.887 119.540 118.700 -0.079 0.000 2.061 826 N HA -0.145 4.582 4.740 -0.021 0.000 0.193 826 N C 1.755 177.184 175.510 -0.135 0.000 1.030 826 N CA 1.706 54.691 53.050 -0.109 0.000 0.856 826 N CB -0.774 37.678 38.487 -0.059 0.000 1.023 826 N HN 0.766 nan 8.380 nan 0.000 0.424 827 Q N 0.957 120.697 119.800 -0.101 0.000 2.079 827 Q HA -0.082 4.246 4.340 -0.021 0.000 0.200 827 Q C 1.038 176.966 176.000 -0.121 0.000 0.974 827 Q CA 1.489 57.232 55.803 -0.101 0.000 0.840 827 Q CB -0.428 28.267 28.738 -0.071 0.000 0.898 827 Q HN 0.251 nan 8.270 nan 0.000 0.430 828 D N -0.951 119.378 120.400 -0.118 0.000 2.123 828 D HA -0.138 4.489 4.640 -0.021 0.000 0.196 828 D C 1.844 178.026 176.300 -0.197 0.000 0.992 828 D CA 1.361 55.280 54.000 -0.134 0.000 0.833 828 D CB -0.167 40.565 40.800 -0.114 0.000 0.954 828 D HN 0.158 nan 8.370 nan 0.000 0.455 829 V N 0.982 120.734 119.914 -0.269 0.000 2.295 829 V HA -0.215 3.892 4.120 -0.021 0.000 0.246 829 V C 2.511 178.402 176.094 -0.338 0.000 1.049 829 V CA 1.110 63.140 62.300 -0.449 0.000 1.024 829 V CB -0.344 31.061 31.823 -0.696 0.000 0.648 829 V HN 0.211 nan 8.190 nan 0.000 0.447 830 I N 0.620 121.038 120.570 -0.254 0.000 2.226 830 I HA -0.230 3.928 4.170 -0.021 0.000 0.245 830 I C 2.282 178.305 176.117 -0.157 0.000 1.100 830 I CA 1.469 62.645 61.300 -0.207 0.000 1.374 830 I CB -0.444 37.452 38.000 -0.174 0.000 1.057 830 I HN 0.394 nan 8.210 nan 0.000 0.413 831 N N 0.947 119.567 118.700 -0.133 0.000 2.300 831 N HA -0.038 4.689 4.740 -0.021 0.000 0.179 831 N C 1.898 177.367 175.510 -0.068 0.000 1.016 831 N CA 1.326 54.321 53.050 -0.093 0.000 0.876 831 N CB -0.261 38.178 38.487 -0.081 0.000 0.979 831 N HN 0.316 nan 8.380 nan 0.000 0.432 832 A N 1.869 124.635 122.820 -0.089 0.000 1.877 832 A HA -0.072 4.235 4.320 -0.021 0.000 0.216 832 A C 2.125 179.765 177.584 0.094 0.000 1.186 832 A CA 0.884 52.903 52.037 -0.029 0.000 0.620 832 A CB -0.433 18.482 19.000 -0.142 0.000 0.822 832 A HN 0.062 nan 8.150 nan 0.000 0.443 833 I N 0.199 120.797 120.570 0.046 0.000 2.179 833 I HA -0.239 3.918 4.170 -0.021 0.000 0.242 833 I C 2.446 178.596 176.117 0.055 0.000 1.088 833 I CA 2.017 63.371 61.300 0.090 0.000 1.357 833 I CB -1.446 36.569 38.000 0.025 0.000 1.051 833 I HN 0.647 nan 8.210 nan 0.000 0.409 834 E N 0.550 120.740 120.200 -0.017 0.000 2.209 834 E HA -0.223 4.114 4.350 -0.021 0.000 0.196 834 E C 1.412 178.021 176.600 0.014 0.000 0.993 834 E CA 1.026 57.412 56.400 -0.023 0.000 0.819 834 E CB 0.138 29.802 29.700 -0.061 0.000 0.745 834 E HN 0.408 nan 8.360 nan 0.000 0.477 835 Q N 0.248 120.068 119.800 0.033 0.000 2.211 835 Q HA 0.042 4.370 4.340 -0.021 0.000 0.231 835 Q C -0.584 175.470 176.000 0.090 0.000 0.865 835 Q CA 0.367 56.200 55.803 0.050 0.000 0.997 835 Q CB 0.828 29.587 28.738 0.035 0.000 1.101 835 Q HN 0.382 nan 8.270 nan 0.000 0.468 836 D N -1.270 119.193 120.400 0.104 0.000 2.981 836 D HA -0.234 4.393 4.640 -0.021 0.000 0.203 836 D C -0.154 176.221 176.300 0.125 0.000 1.049 836 D CA 0.486 54.550 54.000 0.107 0.000 1.003 836 D CB -1.564 39.284 40.800 0.081 0.000 1.085 836 D HN 0.414 nan 8.370 nan 0.000 0.432 837 Y N 2.182 122.511 120.300 0.048 0.000 2.411 837 Y HA 0.347 4.882 4.550 -0.025 0.000 0.333 837 Y C 0.432 176.360 175.900 0.046 0.000 1.186 837 Y CA 0.324 58.455 58.100 0.052 0.000 1.381 837 Y CB 0.570 39.058 38.460 0.046 0.000 1.273 837 Y HN -0.164 nan 8.280 nan 0.000 0.546 838 R N 5.778 125.781 120.500 -0.828 0.000 2.725 838 R HA 0.379 4.706 4.340 -0.021 0.000 0.277 838 R C -1.246 174.484 176.300 -0.951 0.000 0.987 838 R CA -1.225 54.466 56.100 -0.682 0.000 0.901 838 R CB 1.633 31.829 30.300 -0.175 0.000 1.207 838 R HN 0.840 nan 8.270 nan 0.000 0.463 839 L N 4.346 125.088 121.223 -0.801 0.000 2.514 839 L HA 0.087 4.414 4.340 -0.021 0.000 0.280 839 L C -1.508 175.408 176.870 0.076 0.000 1.223 839 L CA -0.805 53.703 54.840 -0.554 0.000 0.864 839 L CB 0.153 41.503 42.059 -1.182 0.000 1.118 839 L HN 0.266 nan 8.230 nan 0.000 0.494 840 P HA 0.249 nan 4.420 nan 0.000 0.278 840 P C -2.698 174.681 177.300 0.131 0.000 1.266 840 P CA -1.950 61.265 63.100 0.191 0.000 0.807 840 P CB 0.024 31.849 31.700 0.208 0.000 1.094 841 P HA 0.189 nan 4.420 nan 0.000 0.264 841 P C -2.355 174.919 177.300 -0.043 0.000 1.193 841 P CA -0.922 61.948 63.100 -0.384 0.000 0.763 841 P CB -1.258 30.158 31.700 -0.474 0.000 0.810 842 P HA 0.166 nan 4.420 nan 0.000 0.270 842 P C -2.308 174.957 177.300 -0.058 0.000 1.223 842 P CA -1.124 61.893 63.100 -0.137 0.000 0.785 842 P CB -1.189 30.291 31.700 -0.367 0.000 0.923 843 P HA -0.100 nan 4.420 nan 0.000 0.264 843 P C 0.040 177.339 177.300 -0.002 0.000 1.179 843 P CA 0.990 64.089 63.100 -0.001 0.000 0.763 843 P CB -0.029 31.679 31.700 0.013 0.000 0.806 844 D N -1.748 118.651 120.400 -0.001 0.000 3.006 844 D HA -0.196 4.432 4.640 -0.021 0.000 0.208 844 D C 0.120 176.420 176.300 0.001 0.000 1.116 844 D CA 0.646 54.650 54.000 0.008 0.000 0.998 844 D CB -1.675 39.143 40.800 0.029 0.000 1.124 844 D HN 0.422 nan 8.370 nan 0.000 0.413 845 C N 2.281 121.569 119.300 -0.021 0.000 2.627 845 C HA 0.291 4.738 4.460 -0.021 0.000 0.404 845 C C -1.819 173.165 174.990 -0.009 0.000 1.340 845 C CA -1.283 57.719 59.018 -0.027 0.000 1.758 845 C CB -0.147 27.562 27.740 -0.051 0.000 2.501 845 C HN 0.023 nan 8.230 nan 0.000 0.588 846 P HA 0.059 nan 4.420 nan 0.000 0.264 846 P C 0.862 178.175 177.300 0.023 0.000 1.183 846 P CA 0.559 63.663 63.100 0.007 0.000 0.763 846 P CB 0.473 32.175 31.700 0.004 0.000 0.807 847 T N 1.065 115.634 114.554 0.025 0.000 2.746 847 T HA -0.164 4.174 4.350 -0.021 0.000 0.267 847 T C 1.853 176.582 174.700 0.047 0.000 1.039 847 T CA 2.121 64.251 62.100 0.050 0.000 1.142 847 T CB -0.622 68.267 68.868 0.036 0.000 0.866 847 T HN 0.612 nan 8.240 nan 0.000 0.444 848 S N 1.524 117.234 115.700 0.016 0.000 2.400 848 S HA -0.047 4.411 4.470 -0.021 0.000 0.232 848 S C 2.036 176.623 174.600 -0.021 0.000 1.025 848 S CA 0.919 59.116 58.200 -0.006 0.000 0.993 848 S CB -0.745 62.450 63.200 -0.008 0.000 0.808 848 S HN 0.449 nan 8.310 nan 0.000 0.478 849 L N 0.401 121.620 121.223 -0.007 0.000 2.131 849 L HA -0.016 4.311 4.340 -0.021 0.000 0.206 849 L C 3.001 179.844 176.870 -0.045 0.000 1.087 849 L CA 1.575 56.398 54.840 -0.028 0.000 0.767 849 L CB -0.668 41.378 42.059 -0.020 0.000 0.917 849 L HN 0.500 nan 8.230 nan 0.000 0.441 850 H N -0.315 118.702 119.070 -0.089 0.000 2.387 850 H HA -0.203 4.340 4.556 -0.022 0.000 0.299 850 H C 2.210 177.444 175.328 -0.156 0.000 1.090 850 H CA 1.612 57.598 56.048 -0.103 0.000 1.332 850 H CB 0.488 30.232 29.762 -0.029 0.000 1.386 850 H HN 0.248 nan 8.280 nan 0.000 0.516 851 Q N 0.850 120.555 119.800 -0.157 0.000 2.124 851 Q HA -0.107 4.220 4.340 -0.021 0.000 0.202 851 Q C 2.363 178.200 176.000 -0.272 0.000 0.977 851 Q CA 1.060 56.737 55.803 -0.209 0.000 0.850 851 Q CB -0.514 28.167 28.738 -0.095 0.000 0.901 851 Q HN 0.426 nan 8.270 nan 0.000 0.429 852 L N -0.392 120.694 121.223 -0.229 0.000 2.083 852 L HA -0.073 4.254 4.340 -0.021 0.000 0.209 852 L C 1.977 178.597 176.870 -0.417 0.000 1.083 852 L CA 1.747 56.443 54.840 -0.240 0.000 0.752 852 L CB -0.517 41.460 42.059 -0.138 0.000 0.899 852 L HN 0.334 nan 8.230 nan 0.000 0.433 853 M N -1.368 117.878 119.600 -0.589 0.000 2.080 853 M HA -0.258 4.210 4.480 -0.021 0.000 0.260 853 M C 2.167 177.605 176.300 -1.437 0.000 1.068 853 M CA 1.842 56.443 55.300 -1.165 0.000 1.109 853 M CB -0.519 31.314 32.600 -1.279 0.000 1.342 853 M HN 0.246 nan 8.290 nan 0.000 0.405 854 L N -0.218 120.462 121.223 -0.905 0.000 2.131 854 L HA -0.234 4.094 4.340 -0.021 0.000 0.210 854 L C 1.946 178.605 176.870 -0.352 0.000 1.092 854 L CA 0.878 55.407 54.840 -0.517 0.000 0.759 854 L CB -0.884 40.967 42.059 -0.346 0.000 0.903 854 L HN 0.297 nan 8.230 nan 0.000 0.435 855 D N -0.348 119.844 120.400 -0.348 0.000 2.097 855 D HA -0.158 4.469 4.640 -0.021 0.000 0.195 855 D C 2.260 178.428 176.300 -0.220 0.000 0.989 855 D CA 1.283 55.150 54.000 -0.221 0.000 0.827 855 D CB -0.407 40.278 40.800 -0.190 0.000 0.966 855 D HN 0.344 nan 8.370 nan 0.000 0.456 856 C N 0.327 119.404 119.300 -0.371 0.000 2.419 856 C HA -0.126 4.321 4.460 -0.021 0.000 0.281 856 C C 1.525 176.389 174.990 -0.210 0.000 1.336 856 C CA 0.026 58.852 59.018 -0.319 0.000 1.770 856 C CB -0.922 26.553 27.740 -0.443 0.000 1.929 856 C HN 0.438 nan 8.230 nan 0.000 0.509 857 W N 0.971 122.021 121.300 -0.416 0.000 3.151 857 W HA 0.328 4.973 4.660 -0.025 0.000 0.424 857 W C 0.509 176.952 176.519 -0.127 0.000 1.012 857 W CA -0.823 56.072 57.345 -0.750 0.000 2.018 857 W CB -1.408 27.395 29.460 -1.096 0.000 1.087 857 W HN 0.481 nan 8.180 nan 0.000 0.740 858 Q N 0.573 120.484 119.800 0.184 0.000 2.337 858 Q HA -0.017 4.310 4.340 -0.021 0.000 0.270 858 Q C 1.765 177.958 176.000 0.321 0.000 1.002 858 Q CA 0.219 56.140 55.803 0.197 0.000 0.888 858 Q CB 1.832 30.629 28.738 0.098 0.000 1.222 858 Q HN -0.177 nan 8.270 nan 0.000 0.400 859 K N 2.202 122.754 120.400 0.254 0.000 2.057 859 K HA -0.136 4.171 4.320 -0.021 0.000 0.207 859 K C 0.229 176.906 176.600 0.130 0.000 1.049 859 K CA 1.530 57.938 56.287 0.200 0.000 0.931 859 K CB -0.197 32.381 32.500 0.129 0.000 0.714 859 K HN 0.765 nan 8.250 nan 0.000 0.440 860 D N 0.557 121.021 120.400 0.107 0.000 2.342 860 D HA 0.012 4.639 4.640 -0.021 0.000 0.260 860 D C 1.352 177.705 176.300 0.088 0.000 1.278 860 D CA -0.162 53.885 54.000 0.078 0.000 0.910 860 D CB 0.783 41.617 40.800 0.056 0.000 1.079 860 D HN 0.463 nan 8.370 nan 0.000 0.496 861 R N 3.254 123.803 120.500 0.082 0.000 2.152 861 R HA -0.138 4.190 4.340 -0.021 0.000 0.232 861 R C 0.838 177.171 176.300 0.055 0.000 1.117 861 R CA 1.341 57.491 56.100 0.085 0.000 0.981 861 R CB -0.424 29.917 30.300 0.069 0.000 0.870 861 R HN 0.340 nan 8.270 nan 0.000 0.451 862 N N 0.680 119.404 118.700 0.040 0.000 2.459 862 N HA -0.030 4.698 4.740 -0.021 0.000 0.181 862 N C 1.491 177.009 175.510 0.014 0.000 1.046 862 N CA 0.750 53.814 53.050 0.023 0.000 0.904 862 N CB 0.105 38.603 38.487 0.019 0.000 0.964 862 N HN 0.397 nan 8.380 nan 0.000 0.444 863 A N 0.910 123.744 122.820 0.023 0.000 2.123 863 A HA 0.083 4.390 4.320 -0.021 0.000 0.214 863 A C 0.908 178.489 177.584 -0.005 0.000 1.152 863 A CA 0.110 52.153 52.037 0.011 0.000 0.728 863 A CB 0.093 19.106 19.000 0.022 0.000 0.814 863 A HN 0.147 nan 8.150 nan 0.000 0.464 864 R N 1.024 121.527 120.500 0.004 0.000 2.643 864 R HA 0.230 4.557 4.340 -0.021 0.000 0.270 864 R C -2.393 173.860 176.300 -0.079 0.000 1.061 864 R CA -1.405 54.677 56.100 -0.029 0.000 1.107 864 R CB -0.073 30.230 30.300 0.005 0.000 0.999 864 R HN 0.237 nan 8.270 nan 0.000 0.460 865 P HA 0.032 nan 4.420 nan 0.000 0.271 865 P C -0.711 176.455 177.300 -0.224 0.000 1.216 865 P CA 0.138 63.149 63.100 -0.148 0.000 0.776 865 P CB 0.683 32.285 31.700 -0.163 0.000 0.881 866 R N 1.494 121.890 120.500 -0.174 0.000 2.637 866 R HA 0.231 4.558 4.340 -0.021 0.000 0.269 866 R C 1.387 177.543 176.300 -0.240 0.000 1.089 866 R CA -0.337 55.645 56.100 -0.197 0.000 1.177 866 R CB -0.060 30.202 30.300 -0.064 0.000 1.091 866 R HN 0.392 nan 8.270 nan 0.000 0.540 867 F N 1.286 121.196 119.950 -0.067 0.000 2.216 867 F HA -0.095 4.415 4.527 -0.028 0.000 0.300 867 F C -0.699 175.042 175.800 -0.099 0.000 1.085 867 F CA 1.041 58.970 58.000 -0.120 0.000 1.326 867 F CB -0.800 38.129 39.000 -0.118 0.000 1.027 867 F HN 0.477 nan 8.300 nan 0.000 0.497 868 P HA -0.186 nan 4.420 nan 0.000 0.216 868 P C 1.099 178.403 177.300 0.007 0.000 1.153 868 P CA 1.645 64.773 63.100 0.046 0.000 0.848 868 P CB -0.095 31.627 31.700 0.037 0.000 0.787 869 Q N -0.808 118.978 119.800 -0.023 0.000 2.119 869 Q HA -0.085 4.242 4.340 -0.021 0.000 0.201 869 Q C 2.094 178.061 176.000 -0.055 0.000 0.972 869 Q CA 1.137 56.915 55.803 -0.042 0.000 0.847 869 Q CB -0.841 27.861 28.738 -0.059 0.000 0.903 869 Q HN 0.101 nan 8.270 nan 0.000 0.433 870 V N 0.458 120.321 119.914 -0.085 0.000 2.287 870 V HA -0.256 3.852 4.120 -0.021 0.000 0.248 870 V C 2.244 178.311 176.094 -0.045 0.000 1.053 870 V CA 1.609 63.850 62.300 -0.099 0.000 1.027 870 V CB -0.550 31.150 31.823 -0.206 0.000 0.646 870 V HN 0.197 nan 8.190 nan 0.000 0.447 871 V N 1.088 120.991 119.914 -0.019 0.000 2.295 871 V HA -0.246 3.862 4.120 -0.021 0.000 0.246 871 V C 2.712 178.808 176.094 0.004 0.000 1.049 871 V CA 2.323 64.624 62.300 0.002 0.000 1.024 871 V CB -0.932 30.903 31.823 0.020 0.000 0.648 871 V HN 0.773 nan 8.190 nan 0.000 0.447 872 S N 1.207 116.907 115.700 -0.001 0.000 2.382 872 S HA -0.182 4.275 4.470 -0.021 0.000 0.228 872 S C 2.130 176.726 174.600 -0.006 0.000 1.027 872 S CA 1.371 59.570 58.200 -0.002 0.000 0.991 872 S CB -0.675 62.522 63.200 -0.004 0.000 0.823 872 S HN 0.591 nan 8.310 nan 0.000 0.469 873 A N 2.255 125.067 122.820 -0.014 0.000 1.877 873 A HA 0.090 4.397 4.320 -0.021 0.000 0.216 873 A C 2.355 179.936 177.584 -0.005 0.000 1.186 873 A CA 1.546 53.574 52.037 -0.016 0.000 0.620 873 A CB -0.936 18.047 19.000 -0.029 0.000 0.822 873 A HN 0.527 nan 8.150 nan 0.000 0.443 874 L N -0.538 120.688 121.223 0.005 0.000 2.046 874 L HA -0.191 4.136 4.340 -0.021 0.000 0.208 874 L C 2.150 179.027 176.870 0.012 0.000 1.077 874 L CA 1.424 56.274 54.840 0.017 0.000 0.747 874 L CB -0.714 41.369 42.059 0.039 0.000 0.896 874 L HN 0.311 nan 8.230 nan 0.000 0.432 875 D N -0.166 120.239 120.400 0.009 0.000 2.123 875 D HA -0.164 4.463 4.640 -0.021 0.000 0.196 875 D C 2.356 178.658 176.300 0.004 0.000 0.992 875 D CA 1.025 55.029 54.000 0.007 0.000 0.833 875 D CB -0.064 40.740 40.800 0.006 0.000 0.954 875 D HN 0.063 nan 8.370 nan 0.000 0.455 876 K N 0.090 120.490 120.400 0.001 0.000 2.063 876 K HA -0.078 4.230 4.320 -0.021 0.000 0.208 876 K C 2.386 178.986 176.600 -0.000 0.000 1.048 876 K CA 0.895 57.182 56.287 -0.001 0.000 0.928 876 K CB -0.463 32.035 32.500 -0.004 0.000 0.713 876 K HN 0.345 nan 8.250 nan 0.000 0.442 877 M N -0.514 119.087 119.600 0.001 0.000 2.175 877 M HA 0.010 4.478 4.480 -0.021 0.000 0.264 877 M C 2.188 178.490 176.300 0.004 0.000 1.063 877 M CA 1.620 56.922 55.300 0.002 0.000 1.119 877 M CB -0.446 32.155 32.600 0.002 0.000 1.377 877 M HN 0.144 nan 8.290 nan 0.000 0.415 878 I N -0.309 120.265 120.570 0.005 0.000 2.252 878 I HA -0.271 3.887 4.170 -0.021 0.000 0.245 878 I C 2.536 178.656 176.117 0.005 0.000 1.102 878 I CA 1.255 62.559 61.300 0.006 0.000 1.385 878 I CB -0.413 37.591 38.000 0.006 0.000 1.064 878 I HN 0.252 nan 8.210 nan 0.000 0.414 879 R N 0.366 120.868 120.500 0.004 0.000 2.096 879 R HA -0.099 4.228 4.340 -0.021 0.000 0.235 879 R C 1.088 177.390 176.300 0.003 0.000 1.127 879 R CA 1.004 57.106 56.100 0.003 0.000 0.968 879 R CB -0.380 29.921 30.300 0.002 0.000 0.861 879 R HN 0.413 nan 8.270 nan 0.000 0.440 880 N N 0.184 118.886 118.700 0.003 0.000 2.813 880 N HA 0.140 4.867 4.740 -0.021 0.000 0.282 880 N C -2.283 173.230 175.510 0.004 0.000 1.748 880 N CA -1.427 51.624 53.050 0.003 0.000 0.860 880 N CB 1.122 39.610 38.487 0.001 0.000 1.204 880 N HN -0.120 nan 8.380 nan 0.000 0.490 881 P HA -0.076 nan 4.420 nan 0.000 0.222 881 P C 1.267 178.572 177.300 0.007 0.000 1.147 881 P CA 0.643 63.748 63.100 0.007 0.000 0.790 881 P CB 0.260 31.965 31.700 0.010 0.000 0.780 882 A N 0.895 123.718 122.820 0.006 0.000 1.915 882 A HA -0.315 3.992 4.320 -0.021 0.000 0.220 882 A C 2.431 180.018 177.584 0.005 0.000 1.198 882 A CA 2.999 55.039 52.037 0.005 0.000 0.647 882 A CB -1.837 17.166 19.000 0.004 0.000 0.825 882 A HN 0.394 nan 8.150 nan 0.000 0.456 883 S N -0.126 115.577 115.700 0.003 0.000 2.420 883 S HA -0.130 4.327 4.470 -0.021 0.000 0.237 883 S C 1.603 176.205 174.600 0.003 0.000 1.023 883 S CA 1.684 59.886 58.200 0.002 0.000 0.991 883 S CB -0.714 62.487 63.200 0.000 0.000 0.792 883 S HN 0.486 nan 8.310 nan 0.000 0.488 884 L N 0.144 121.370 121.223 0.005 0.000 2.554 884 L HA 0.181 4.509 4.340 -0.021 0.000 0.226 884 L C 2.250 179.124 176.870 0.008 0.000 1.137 884 L CA 0.295 55.138 54.840 0.006 0.000 0.863 884 L CB -0.232 41.831 42.059 0.008 0.000 0.985 884 L HN 0.168 nan 8.230 nan 0.000 0.451 885 K N 0.770 121.175 120.400 0.008 0.000 2.217 885 K HA 0.115 4.422 4.320 -0.021 0.000 0.202 885 K C 0.868 177.472 176.600 0.007 0.000 1.051 885 K CA 0.537 56.829 56.287 0.008 0.000 0.952 885 K CB 0.043 32.547 32.500 0.007 0.000 0.736 885 K HN 0.289 nan 8.250 nan 0.000 0.453 886 I N 2.236 122.810 120.570 0.006 0.000 2.517 886 I HA -0.038 4.120 4.170 -0.021 0.000 0.285 886 I C 0.253 176.374 176.117 0.007 0.000 1.106 886 I CA -0.050 61.254 61.300 0.006 0.000 1.402 886 I CB 0.515 38.519 38.000 0.007 0.000 1.399 886 I HN -0.274 nan 8.210 nan 0.000 0.535 887 V N 0.000 119.917 119.914 0.004 0.000 2.409 887 V HA 0.000 4.107 4.120 -0.021 0.000 0.244 887 V CA 0.000 62.300 62.300 0.001 0.000 1.235 887 V CB 0.000 31.823 31.823 0.000 0.000 1.184 887 V HN 0.000 nan 8.190 nan 0.000 0.556