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 2wd5_1_A DATA FIRST_RESID 499 DATA SEQUENCE RKAEIMESIK RLYPGSVYGR LIDLCQPTQK KYQIAVTKVL GKNMDAIIVD DATA SEQUENCE SEKTGRDCIQ YIKEQRGEPE TFLPLDYLEV KPTDEKLREL KGAKLVIDVI DATA SEQUENCE RYEPPHIKKA LQYACGNALV CDNVEDARRI AFGGHQRHKT VALDGTLFQK DATA SEQUENCE SGVISGGASD LKAKARRWDE KAVDKLK 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 499 R HA 0.000 nan 4.340 nan 0.000 0.208 499 R C 0.000 176.308 176.300 0.013 0.000 0.893 499 R CA 0.000 56.105 56.100 0.009 0.000 0.921 499 R CB 0.000 30.302 30.300 0.003 0.000 0.687 500 K N 0.342 120.751 120.400 0.015 0.000 2.567 500 K HA 0.507 4.843 4.320 0.027 0.000 0.218 500 K C 1.291 177.912 176.600 0.035 0.000 1.440 500 K CA 0.384 56.684 56.287 0.023 0.000 0.995 500 K CB 1.165 33.673 32.500 0.012 0.000 1.186 500 K HN 0.184 nan 8.250 nan 0.000 0.593 501 A N 2.435 125.271 122.820 0.026 0.000 2.206 501 A HA -0.086 4.250 4.320 0.027 0.000 0.211 501 A C 1.788 179.400 177.584 0.046 0.000 1.158 501 A CA 1.007 53.062 52.037 0.031 0.000 0.761 501 A CB -0.532 18.477 19.000 0.015 0.000 0.801 501 A HN 0.624 nan 8.150 nan 0.000 0.473 502 E N -0.006 120.223 120.200 0.047 0.000 2.502 502 E HA 0.010 4.376 4.350 0.027 0.000 0.194 502 E C 1.221 177.875 176.600 0.089 0.000 1.062 502 E CA 0.479 56.912 56.400 0.056 0.000 0.867 502 E CB -0.190 29.536 29.700 0.043 0.000 0.888 502 E HN 0.675 nan 8.360 nan 0.000 0.510 503 I N 0.052 120.688 120.570 0.109 0.000 3.081 503 I HA -0.044 4.142 4.170 0.027 0.000 0.274 503 I C 2.332 178.565 176.117 0.195 0.000 1.178 503 I CA 0.163 61.577 61.300 0.190 0.000 1.460 503 I CB -0.050 38.050 38.000 0.167 0.000 1.137 503 I HN 0.155 nan 8.210 nan 0.000 0.443 504 M N 2.268 121.945 119.600 0.128 0.000 2.086 504 M HA -0.241 4.255 4.480 0.027 0.000 0.261 504 M C 2.092 178.451 176.300 0.099 0.000 1.067 504 M CA 2.263 57.630 55.300 0.112 0.000 1.116 504 M CB -0.481 32.159 32.600 0.066 0.000 1.348 504 M HN 0.310 nan 8.290 nan 0.000 0.407 505 E N -1.100 119.146 120.200 0.076 0.000 2.106 505 E HA -0.106 4.260 4.350 0.027 0.000 0.192 505 E C 1.725 178.354 176.600 0.049 0.000 0.984 505 E CA 1.707 58.141 56.400 0.055 0.000 0.806 505 E CB -0.810 28.914 29.700 0.041 0.000 0.750 505 E HN 0.499 nan 8.360 nan 0.000 0.458 506 S N 1.215 116.956 115.700 0.068 0.000 2.400 506 S HA -0.137 4.349 4.470 0.027 0.000 0.232 506 S C 2.052 176.609 174.600 -0.072 0.000 1.025 506 S CA 1.469 59.682 58.200 0.022 0.000 0.993 506 S CB -0.592 62.691 63.200 0.137 0.000 0.808 506 S HN 0.574 nan 8.310 nan 0.000 0.478 507 I N -1.874 118.713 120.570 0.028 0.000 2.876 507 I HA 0.161 4.347 4.170 0.027 0.000 0.264 507 I C 2.156 178.341 176.117 0.114 0.000 1.204 507 I CA 0.850 62.191 61.300 0.069 0.000 1.485 507 I CB -0.214 37.890 38.000 0.174 0.000 1.103 507 I HN -0.012 nan 8.210 nan 0.000 0.446 508 K N 2.169 122.616 120.400 0.078 0.000 2.103 508 K HA -0.125 4.211 4.320 0.027 0.000 0.204 508 K C 2.236 178.852 176.600 0.026 0.000 1.052 508 K CA 1.372 57.695 56.287 0.061 0.000 0.945 508 K CB -0.289 32.240 32.500 0.048 0.000 0.722 508 K HN 0.438 nan 8.250 nan 0.000 0.443 509 R N 0.107 120.604 120.500 -0.005 0.000 2.070 509 R HA -0.113 4.243 4.340 0.027 0.000 0.227 509 R C 2.213 178.456 176.300 -0.096 0.000 1.147 509 R CA 1.295 57.368 56.100 -0.045 0.000 0.924 509 R CB -0.687 29.583 30.300 -0.050 0.000 0.827 509 R HN -0.030 nan 8.270 nan 0.000 0.431 510 L N 0.362 121.481 121.223 -0.175 0.000 2.017 510 L HA -0.258 4.098 4.340 0.027 0.000 0.234 510 L C 0.715 177.334 176.870 -0.418 0.000 1.097 510 L CA 1.881 56.496 54.840 -0.376 0.000 0.816 510 L CB -0.964 40.755 42.059 -0.565 0.000 0.914 510 L HN 0.331 nan 8.230 nan 0.000 0.444 511 Y N -0.820 119.417 120.300 -0.104 0.000 2.802 511 Y HA 0.247 4.814 4.550 0.030 0.000 0.330 511 Y C -1.475 174.388 175.900 -0.063 0.000 1.193 511 Y CA -2.625 55.430 58.100 -0.075 0.000 1.427 511 Y CB -0.510 37.907 38.460 -0.071 0.000 1.357 511 Y HN 0.199 nan 8.280 nan 0.000 0.501 512 P HA -0.168 nan 4.420 nan 0.000 0.210 512 P C 1.684 178.975 177.300 -0.015 0.000 1.185 512 P CA 2.020 65.117 63.100 -0.005 0.000 0.924 512 P CB 0.280 31.964 31.700 -0.027 0.000 0.786 513 G N -1.837 106.949 108.800 -0.023 0.000 2.920 513 G HA2 -0.054 3.922 3.960 0.027 0.000 0.208 513 G HA3 -0.054 3.922 3.960 0.027 0.000 0.208 513 G C 1.395 176.225 174.900 -0.116 0.000 1.159 513 G CA 0.336 45.395 45.100 -0.068 0.000 0.784 513 G HN 0.242 nan 8.290 nan 0.000 0.535 514 S N -0.812 114.858 115.700 -0.050 0.000 2.540 514 S HA 0.256 4.742 4.470 0.027 0.000 0.222 514 S C 0.364 174.971 174.600 0.011 0.000 1.008 514 S CA -0.237 57.948 58.200 -0.025 0.000 0.939 514 S CB 0.471 63.692 63.200 0.035 0.000 0.865 514 S HN -0.020 nan 8.310 nan 0.000 0.499 515 V N 3.162 123.078 119.914 0.003 0.000 2.311 515 V HA 0.321 4.457 4.120 0.027 0.000 0.275 515 V C 0.125 176.256 176.094 0.062 0.000 1.022 515 V CA -0.466 61.891 62.300 0.094 0.000 0.830 515 V CB 0.523 32.415 31.823 0.114 0.000 1.012 515 V HN 0.401 nan 8.190 nan 0.000 0.452 516 Y N 3.567 123.918 120.300 0.085 0.000 2.263 516 Y HA 0.318 4.886 4.550 0.031 0.000 0.292 516 Y C 1.674 177.615 175.900 0.069 0.000 1.130 516 Y CA 1.286 59.435 58.100 0.081 0.000 1.179 516 Y CB -0.082 38.431 38.460 0.088 0.000 0.998 516 Y HN 0.837 nan 8.280 nan 0.000 0.532 517 G N -0.173 108.759 108.800 0.219 0.000 2.353 517 G HA2 -0.039 3.938 3.960 0.027 0.000 0.615 517 G HA3 -0.039 3.938 3.960 0.027 0.000 0.615 517 G C -1.130 173.830 174.900 0.099 0.000 1.280 517 G CA -0.826 44.353 45.100 0.132 0.000 1.000 517 G HN 0.234 nan 8.290 nan 0.000 0.516 518 R N 0.088 120.618 120.500 0.049 0.000 2.531 518 R HA 0.558 4.914 4.340 0.027 0.000 0.273 518 R C 1.328 177.650 176.300 0.037 0.000 1.070 518 R CA -0.556 55.551 56.100 0.013 0.000 1.112 518 R CB 1.121 31.404 30.300 -0.029 0.000 1.049 518 R HN 0.555 nan 8.270 nan 0.000 0.508 519 L N 1.676 122.920 121.223 0.036 0.000 2.151 519 L HA -0.280 4.076 4.340 0.027 0.000 0.215 519 L C 2.384 179.327 176.870 0.123 0.000 1.084 519 L CA 1.722 56.611 54.840 0.080 0.000 0.764 519 L CB -0.450 41.663 42.059 0.090 0.000 0.891 519 L HN 0.727 nan 8.230 nan 0.000 0.435 520 I N -2.422 118.168 120.570 0.034 0.000 2.208 520 I HA -0.300 3.886 4.170 0.027 0.000 0.245 520 I C 1.690 177.876 176.117 0.116 0.000 1.097 520 I CA 1.575 62.858 61.300 -0.028 0.000 1.363 520 I CB -0.821 37.031 38.000 -0.246 0.000 1.051 520 I HN 0.215 nan 8.210 nan 0.000 0.413 521 D N 1.447 121.899 120.400 0.086 0.000 2.269 521 D HA -0.018 4.638 4.640 0.027 0.000 0.208 521 D C 2.027 178.413 176.300 0.142 0.000 0.963 521 D CA 1.177 55.241 54.000 0.106 0.000 0.864 521 D CB 0.042 40.890 40.800 0.080 0.000 0.936 521 D HN 0.406 nan 8.370 nan 0.000 0.505 522 L N -0.121 121.198 121.223 0.161 0.000 2.554 522 L HA 0.150 4.506 4.340 0.027 0.000 0.225 522 L C 1.016 178.005 176.870 0.197 0.000 1.104 522 L CA 0.126 55.066 54.840 0.167 0.000 0.866 522 L CB 0.227 42.373 42.059 0.145 0.000 1.047 522 L HN 0.142 nan 8.230 nan 0.000 0.468 523 C N -3.115 116.326 119.300 0.235 0.000 3.318 523 C HA 0.840 5.316 4.460 0.027 0.000 0.329 523 C C -1.140 173.981 174.990 0.217 0.000 1.449 523 C CA -0.655 58.495 59.018 0.220 0.000 1.397 523 C CB 2.041 29.911 27.740 0.217 0.000 1.810 523 C HN 0.222 nan 8.230 nan 0.000 0.449 524 Q N 0.338 120.143 119.800 0.009 0.000 2.438 524 Q HA 0.440 4.796 4.340 0.027 0.000 0.272 524 Q C -3.078 172.714 176.000 -0.346 0.000 0.994 524 Q CA -0.833 54.844 55.803 -0.210 0.000 0.887 524 Q CB 2.684 31.417 28.738 -0.008 0.000 1.432 524 Q HN 0.625 nan 8.270 nan 0.000 0.392 525 P HA -0.004 nan 4.420 nan 0.000 0.271 525 P C 0.930 178.122 177.300 -0.180 0.000 1.220 525 P CA 0.210 63.073 63.100 -0.395 0.000 0.768 525 P CB 0.628 32.008 31.700 -0.533 0.000 0.848 526 T N 1.109 115.619 114.554 -0.074 0.000 2.529 526 T HA -0.226 4.140 4.350 0.027 0.000 0.261 526 T C 0.670 175.385 174.700 0.024 0.000 1.110 526 T CA 1.255 63.349 62.100 -0.010 0.000 1.192 526 T CB -0.942 67.937 68.868 0.019 0.000 0.864 526 T HN 0.397 nan 8.240 nan 0.000 0.407 527 Q N 0.692 120.563 119.800 0.118 0.000 2.227 527 Q HA 0.421 4.777 4.340 0.027 0.000 0.245 527 Q C 1.308 177.273 176.000 -0.059 0.000 0.926 527 Q CA -0.482 55.329 55.803 0.014 0.000 0.895 527 Q CB 1.596 30.301 28.738 -0.054 0.000 1.230 527 Q HN 0.520 nan 8.270 nan 0.000 0.450 528 K N 2.012 122.364 120.400 -0.080 0.000 2.160 528 K HA -0.231 4.105 4.320 0.027 0.000 0.206 528 K C 1.004 177.528 176.600 -0.126 0.000 1.047 528 K CA 1.522 57.765 56.287 -0.074 0.000 0.930 528 K CB 0.200 32.671 32.500 -0.049 0.000 0.720 528 K HN 0.410 nan 8.250 nan 0.000 0.450 529 K N -0.172 120.076 120.400 -0.253 0.000 2.015 529 K HA -0.214 4.122 4.320 0.027 0.000 0.216 529 K C 1.892 178.302 176.600 -0.316 0.000 1.052 529 K CA 2.172 58.221 56.287 -0.398 0.000 0.937 529 K CB -0.452 31.556 32.500 -0.820 0.000 0.719 529 K HN 0.321 nan 8.250 nan 0.000 0.446 530 Y N 1.771 122.033 120.300 -0.062 0.000 2.529 530 Y HA -0.002 4.566 4.550 0.029 0.000 0.290 530 Y C 2.188 178.028 175.900 -0.099 0.000 1.177 530 Y CA 0.209 58.264 58.100 -0.074 0.000 1.305 530 Y CB -0.410 37.995 38.460 -0.091 0.000 1.047 530 Y HN 0.161 nan 8.280 nan 0.000 0.522 531 Q N 0.013 119.807 119.800 -0.009 0.000 2.112 531 Q HA -0.194 4.162 4.340 0.027 0.000 0.206 531 Q C 1.878 177.935 176.000 0.095 0.000 0.987 531 Q CA 1.560 57.337 55.803 -0.044 0.000 0.858 531 Q CB -0.151 28.604 28.738 0.029 0.000 0.905 531 Q HN 0.473 nan 8.270 nan 0.000 0.420 532 I N 0.167 120.791 120.570 0.090 0.000 2.353 532 I HA -0.175 4.011 4.170 0.027 0.000 0.248 532 I C 2.299 178.476 176.117 0.101 0.000 1.119 532 I CA 1.090 62.452 61.300 0.103 0.000 1.417 532 I CB -1.214 36.825 38.000 0.065 0.000 1.078 532 I HN 0.121 nan 8.210 nan 0.000 0.421 533 A N 0.648 123.526 122.820 0.097 0.000 1.897 533 A HA -0.081 4.256 4.320 0.027 0.000 0.215 533 A C 2.530 180.165 177.584 0.084 0.000 1.181 533 A CA 1.201 53.294 52.037 0.093 0.000 0.620 533 A CB -0.830 18.239 19.000 0.114 0.000 0.821 533 A HN 0.207 nan 8.150 nan 0.000 0.443 534 V N -0.656 119.304 119.914 0.076 0.000 2.358 534 V HA -0.194 3.943 4.120 0.027 0.000 0.246 534 V C 2.786 178.986 176.094 0.177 0.000 1.047 534 V CA 2.431 64.768 62.300 0.061 0.000 1.035 534 V CB -0.778 31.001 31.823 -0.074 0.000 0.658 534 V HN 0.661 nan 8.190 nan 0.000 0.452 535 T N -1.077 113.639 114.554 0.270 0.000 2.929 535 T HA -0.208 4.159 4.350 0.027 0.000 0.271 535 T C 1.890 176.690 174.700 0.166 0.000 1.085 535 T CA 1.801 64.099 62.100 0.331 0.000 1.125 535 T CB -0.092 69.000 68.868 0.374 0.000 0.874 535 T HN 0.373 nan 8.240 nan 0.000 0.494 536 K N 0.446 120.917 120.400 0.118 0.000 2.098 536 K HA 0.174 4.510 4.320 0.027 0.000 0.203 536 K C 2.035 178.669 176.600 0.057 0.000 1.051 536 K CA 0.973 57.302 56.287 0.070 0.000 0.957 536 K CB -0.721 31.810 32.500 0.052 0.000 0.738 536 K HN 0.232 nan 8.250 nan 0.000 0.447 537 V N 1.119 121.070 119.914 0.062 0.000 2.427 537 V HA -0.171 3.965 4.120 0.027 0.000 0.248 537 V C 2.136 178.256 176.094 0.043 0.000 1.051 537 V CA 1.208 63.532 62.300 0.040 0.000 1.048 537 V CB -0.352 31.489 31.823 0.030 0.000 0.666 537 V HN 0.255 nan 8.190 nan 0.000 0.456 538 L N -0.520 120.753 121.223 0.083 0.000 2.095 538 L HA 0.177 4.533 4.340 0.027 0.000 0.204 538 L C 2.021 178.929 176.870 0.064 0.000 1.080 538 L CA 1.917 56.811 54.840 0.090 0.000 0.759 538 L CB -2.023 40.137 42.059 0.168 0.000 0.914 538 L HN 0.508 nan 8.230 nan 0.000 0.439 539 G N 0.856 109.694 108.800 0.064 0.000 2.660 539 G HA2 -0.427 3.549 3.960 0.027 0.000 0.321 539 G HA3 -0.427 3.549 3.960 0.027 0.000 0.321 539 G C 1.276 176.188 174.900 0.019 0.000 1.246 539 G CA 0.706 45.826 45.100 0.033 0.000 1.000 539 G HN 0.208 nan 8.290 nan 0.000 0.550 540 K N 1.158 121.565 120.400 0.012 0.000 2.147 540 K HA -0.045 4.291 4.320 0.027 0.000 0.205 540 K C 2.069 178.675 176.600 0.010 0.000 1.049 540 K CA 1.355 57.643 56.287 0.003 0.000 0.936 540 K CB -0.591 31.912 32.500 0.005 0.000 0.722 540 K HN 0.469 nan 8.250 nan 0.000 0.446 541 N N 0.843 119.566 118.700 0.039 0.000 2.609 541 N HA -0.045 4.711 4.740 0.027 0.000 0.190 541 N C 1.424 176.964 175.510 0.050 0.000 1.157 541 N CA 0.572 53.661 53.050 0.066 0.000 0.918 541 N CB -0.135 38.420 38.487 0.114 0.000 0.978 541 N HN 0.285 nan 8.380 nan 0.000 0.448 542 M N -0.511 119.104 119.600 0.025 0.000 2.419 542 M HA -0.047 4.449 4.480 0.027 0.000 0.264 542 M C 0.356 176.628 176.300 -0.047 0.000 1.082 542 M CA 1.155 56.452 55.300 -0.005 0.000 1.119 542 M CB 0.221 32.782 32.600 -0.064 0.000 1.398 542 M HN -0.131 nan 8.290 nan 0.000 0.453 543 D N 0.279 120.648 120.400 -0.052 0.000 2.363 543 D HA 0.178 4.834 4.640 0.027 0.000 0.214 543 D C 0.066 176.309 176.300 -0.094 0.000 1.093 543 D CA 0.024 53.980 54.000 -0.072 0.000 0.837 543 D CB 0.372 41.127 40.800 -0.076 0.000 0.948 543 D HN 0.131 nan 8.370 nan 0.000 0.507 544 A N 1.512 124.290 122.820 -0.069 0.000 2.544 544 A HA 0.196 4.532 4.320 0.027 0.000 0.301 544 A C 0.437 177.948 177.584 -0.122 0.000 1.368 544 A CA -0.337 51.638 52.037 -0.103 0.000 1.045 544 A CB -0.680 18.307 19.000 -0.023 0.000 1.129 544 A HN 0.210 nan 8.150 nan 0.000 0.540 545 I N 3.425 123.853 120.570 -0.237 0.000 2.872 545 I HA -0.111 4.075 4.170 0.027 0.000 0.287 545 I C -0.269 175.845 176.117 -0.004 0.000 1.197 545 I CA 0.510 61.717 61.300 -0.155 0.000 1.390 545 I CB -0.337 37.473 38.000 -0.315 0.000 1.400 545 I HN 0.444 nan 8.210 nan 0.000 0.544 546 I N 8.129 128.736 120.570 0.060 0.000 2.379 546 I HA 0.100 4.286 4.170 0.027 0.000 0.290 546 I C 0.544 176.788 176.117 0.213 0.000 1.063 546 I CA 0.100 61.441 61.300 0.068 0.000 1.351 546 I CB 0.660 38.639 38.000 -0.034 0.000 1.410 546 I HN 0.404 nan 8.210 nan 0.000 0.505 547 V N 2.243 122.281 119.914 0.205 0.000 3.166 547 V HA 0.534 4.670 4.120 0.027 0.000 0.317 547 V C 0.445 176.669 176.094 0.217 0.000 1.136 547 V CA -0.494 61.963 62.300 0.263 0.000 1.035 547 V CB 1.879 33.799 31.823 0.162 0.000 1.110 547 V HN 0.661 nan 8.190 nan 0.000 0.450 548 D N 0.351 120.895 120.400 0.240 0.000 2.162 548 D HA 0.053 4.709 4.640 0.027 0.000 0.205 548 D C 0.956 177.309 176.300 0.088 0.000 0.964 548 D CA 1.567 55.689 54.000 0.203 0.000 0.847 548 D CB 0.686 41.608 40.800 0.203 0.000 0.988 548 D HN 0.865 nan 8.370 nan 0.000 0.480 549 S N -0.640 115.089 115.700 0.048 0.000 2.638 549 S HA 0.242 4.728 4.470 0.027 0.000 0.302 549 S C 0.768 175.356 174.600 -0.021 0.000 1.096 549 S CA -0.761 57.459 58.200 0.034 0.000 0.953 549 S CB 2.549 65.763 63.200 0.022 0.000 1.107 549 S HN -0.023 nan 8.310 nan 0.000 0.503 550 E N 1.094 121.277 120.200 -0.029 0.000 2.153 550 E HA -0.203 4.164 4.350 0.027 0.000 0.194 550 E C 1.654 178.143 176.600 -0.185 0.000 0.988 550 E CA 1.259 57.568 56.400 -0.152 0.000 0.811 550 E CB -0.155 29.320 29.700 -0.375 0.000 0.746 550 E HN 0.770 nan 8.360 nan 0.000 0.466 551 K N 0.056 120.366 120.400 -0.150 0.000 1.991 551 K HA -0.166 4.170 4.320 0.027 0.000 0.212 551 K C 2.302 178.769 176.600 -0.220 0.000 1.049 551 K CA 2.176 58.373 56.287 -0.149 0.000 0.932 551 K CB -0.558 31.890 32.500 -0.086 0.000 0.717 551 K HN 0.080 nan 8.250 nan 0.000 0.441 552 T N -0.712 113.698 114.554 -0.241 0.000 2.759 552 T HA -0.094 4.272 4.350 0.027 0.000 0.269 552 T C 1.835 176.224 174.700 -0.518 0.000 1.042 552 T CA 1.810 63.650 62.100 -0.433 0.000 1.140 552 T CB -0.861 67.806 68.868 -0.335 0.000 0.864 552 T HN 0.484 nan 8.240 nan 0.000 0.455 553 G N 1.478 110.044 108.800 -0.391 0.000 2.672 553 G HA2 -0.315 3.662 3.960 0.027 0.000 0.218 553 G HA3 -0.315 3.662 3.960 0.027 0.000 0.218 553 G C 1.826 176.381 174.900 -0.574 0.000 1.238 553 G CA 1.042 45.824 45.100 -0.530 0.000 0.791 553 G HN 0.563 nan 8.290 nan 0.000 0.606 554 R N 0.268 120.562 120.500 -0.344 0.000 2.103 554 R HA -0.085 4.271 4.340 0.027 0.000 0.242 554 R C 2.305 178.458 176.300 -0.244 0.000 1.142 554 R CA 1.598 57.548 56.100 -0.250 0.000 0.960 554 R CB -0.347 29.849 30.300 -0.172 0.000 0.858 554 R HN 0.348 nan 8.270 nan 0.000 0.439 555 D N 0.024 120.254 120.400 -0.284 0.000 2.178 555 D HA -0.112 4.544 4.640 0.027 0.000 0.202 555 D C 1.882 178.073 176.300 -0.183 0.000 0.974 555 D CA 0.854 54.741 54.000 -0.189 0.000 0.841 555 D CB -0.338 40.352 40.800 -0.184 0.000 0.953 555 D HN 0.255 nan 8.370 nan 0.000 0.478 556 C N 0.534 119.576 119.300 -0.430 0.000 2.440 556 C HA -0.025 4.451 4.460 0.027 0.000 0.278 556 C C 2.847 177.753 174.990 -0.139 0.000 1.295 556 C CA 0.013 58.834 59.018 -0.328 0.000 1.738 556 C CB -0.865 26.418 27.740 -0.762 0.000 1.987 556 C HN 0.313 nan 8.230 nan 0.000 0.492 557 I N 0.400 120.817 120.570 -0.255 0.000 2.286 557 I HA -0.196 3.990 4.170 0.027 0.000 0.245 557 I C 2.681 178.804 176.117 0.010 0.000 1.104 557 I CA 1.342 62.619 61.300 -0.037 0.000 1.397 557 I CB -0.484 37.493 38.000 -0.039 0.000 1.072 557 I HN 0.292 nan 8.210 nan 0.000 0.417 558 Q N 0.768 120.564 119.800 -0.006 0.000 2.050 558 Q HA -0.292 4.064 4.340 0.027 0.000 0.202 558 Q C 2.182 178.226 176.000 0.073 0.000 0.980 558 Q CA 2.035 57.855 55.803 0.028 0.000 0.840 558 Q CB -0.730 28.025 28.738 0.028 0.000 0.898 558 Q HN 0.557 nan 8.270 nan 0.000 0.424 559 Y N 0.128 120.439 120.300 0.018 0.000 2.165 559 Y HA -0.200 4.366 4.550 0.026 0.000 0.286 559 Y C 1.794 177.725 175.900 0.051 0.000 1.155 559 Y CA 1.869 60.001 58.100 0.053 0.000 1.164 559 Y CB -0.293 38.229 38.460 0.102 0.000 0.978 559 Y HN 0.212 nan 8.280 nan 0.000 0.513 560 I N 0.226 120.775 120.570 -0.035 0.000 2.179 560 I HA -0.339 3.847 4.170 0.027 0.000 0.242 560 I C 2.410 178.450 176.117 -0.128 0.000 1.088 560 I CA 1.697 62.939 61.300 -0.097 0.000 1.357 560 I CB -0.384 37.672 38.000 0.092 0.000 1.051 560 I HN 0.173 nan 8.210 nan 0.000 0.409 561 K N 0.569 120.932 120.400 -0.062 0.000 2.063 561 K HA -0.214 4.122 4.320 0.027 0.000 0.208 561 K C 1.945 178.495 176.600 -0.084 0.000 1.048 561 K CA 1.588 57.843 56.287 -0.052 0.000 0.928 561 K CB -0.186 32.301 32.500 -0.022 0.000 0.713 561 K HN 0.443 nan 8.250 nan 0.000 0.442 562 E N 0.785 120.916 120.200 -0.115 0.000 2.031 562 E HA -0.197 4.169 4.350 0.027 0.000 0.193 562 E C 1.960 178.465 176.600 -0.158 0.000 0.994 562 E CA 0.855 57.185 56.400 -0.117 0.000 0.800 562 E CB -0.068 29.570 29.700 -0.104 0.000 0.752 562 E HN 0.245 nan 8.360 nan 0.000 0.447 563 Q N 0.473 120.100 119.800 -0.288 0.000 2.508 563 Q HA -0.060 4.297 4.340 0.027 0.000 0.214 563 Q C 0.083 176.002 176.000 -0.135 0.000 0.979 563 Q CA 0.427 56.080 55.803 -0.250 0.000 0.911 563 Q CB -0.240 28.257 28.738 -0.401 0.000 0.969 563 Q HN 0.259 nan 8.270 nan 0.000 0.504 564 R N -0.359 120.075 120.500 -0.110 0.000 3.267 564 R HA -0.155 4.202 4.340 0.027 0.000 0.254 564 R C 0.244 176.514 176.300 -0.050 0.000 0.993 564 R CA 0.459 56.521 56.100 -0.063 0.000 0.670 564 R CB -2.059 28.213 30.300 -0.046 0.000 1.125 564 R HN 0.318 nan 8.270 nan 0.000 0.434 565 G N -0.022 108.746 108.800 -0.053 0.000 2.489 565 G HA2 0.432 4.408 3.960 0.027 0.000 0.327 565 G HA3 0.432 4.408 3.960 0.027 0.000 0.327 565 G C -0.392 174.504 174.900 -0.007 0.000 1.189 565 G CA -0.780 44.303 45.100 -0.028 0.000 0.962 565 G HN 0.202 nan 8.290 nan 0.000 0.486 566 E N 0.628 120.828 120.200 -0.000 0.000 2.442 566 E HA 0.077 4.443 4.350 0.027 0.000 0.262 566 E C -1.987 174.622 176.600 0.015 0.000 1.004 566 E CA -0.833 55.569 56.400 0.003 0.000 0.928 566 E CB 0.501 30.200 29.700 -0.002 0.000 0.937 566 E HN 0.123 nan 8.360 nan 0.000 0.446 567 P HA -0.019 nan 4.420 nan 0.000 0.264 567 P C -0.633 176.671 177.300 0.007 0.000 1.193 567 P CA 0.665 63.782 63.100 0.028 0.000 0.763 567 P CB 0.586 32.299 31.700 0.021 0.000 0.810 568 E N 1.165 121.375 120.200 0.017 0.000 2.320 568 E HA 0.427 4.794 4.350 0.027 0.000 0.264 568 E C -0.506 175.982 176.600 -0.186 0.000 0.923 568 E CA -0.571 55.751 56.400 -0.131 0.000 0.796 568 E CB 1.818 31.373 29.700 -0.240 0.000 1.262 568 E HN 0.227 nan 8.360 nan 0.000 0.428 569 T N 1.259 115.605 114.554 -0.346 0.000 2.824 569 T HA 0.559 4.925 4.350 0.027 0.000 0.280 569 T C -0.749 173.639 174.700 -0.521 0.000 0.995 569 T CA -0.406 61.550 62.100 -0.240 0.000 1.009 569 T CB 0.192 68.996 68.868 -0.106 0.000 0.955 569 T HN 0.171 nan 8.240 nan 0.000 0.452 570 F N 2.467 122.402 119.950 -0.024 0.000 2.477 570 F HA 0.481 5.022 4.527 0.024 0.000 0.335 570 F C -0.195 175.556 175.800 -0.083 0.000 1.130 570 F CA -1.097 56.878 58.000 -0.042 0.000 0.948 570 F CB 1.199 40.173 39.000 -0.043 0.000 1.154 570 F HN 0.215 nan 8.300 nan 0.000 0.439 571 L N 5.589 126.822 121.223 0.017 0.000 2.259 571 L HA 0.424 4.780 4.340 0.027 0.000 0.288 571 L C -2.543 174.305 176.870 -0.036 0.000 1.051 571 L CA -1.966 52.809 54.840 -0.109 0.000 0.824 571 L CB 0.671 42.572 42.059 -0.263 0.000 1.206 571 L HN 0.277 nan 8.230 nan 0.000 0.429 572 P HA 0.123 nan 4.420 nan 0.000 0.284 572 P C 0.573 177.872 177.300 -0.002 0.000 1.343 572 P CA -0.534 62.575 63.100 0.014 0.000 0.826 572 P CB 1.067 32.781 31.700 0.024 0.000 0.956 573 L N 3.081 124.292 121.223 -0.020 0.000 2.187 573 L HA -0.188 4.168 4.340 0.027 0.000 0.213 573 L C 1.996 178.858 176.870 -0.013 0.000 1.100 573 L CA 1.889 56.701 54.840 -0.047 0.000 0.765 573 L CB -1.190 40.817 42.059 -0.086 0.000 0.904 573 L HN 0.425 nan 8.230 nan 0.000 0.437 574 D N -1.948 118.476 120.400 0.041 0.000 2.149 574 D HA -0.258 4.398 4.640 0.027 0.000 0.201 574 D C 1.708 178.026 176.300 0.030 0.000 0.972 574 D CA 1.464 55.496 54.000 0.054 0.000 0.835 574 D CB -0.318 40.557 40.800 0.125 0.000 0.966 574 D HN 0.378 nan 8.370 nan 0.000 0.476 575 Y N -0.433 119.842 120.300 -0.042 0.000 2.445 575 Y HA 0.305 4.869 4.550 0.022 0.000 0.247 575 Y C 0.471 176.346 175.900 -0.042 0.000 1.129 575 Y CA -0.839 57.240 58.100 -0.036 0.000 1.251 575 Y CB 0.350 38.791 38.460 -0.032 0.000 1.176 575 Y HN -0.111 nan 8.280 nan 0.000 0.522 576 L N 1.844 123.095 121.223 0.046 0.000 2.559 576 L HA -0.050 4.306 4.340 0.027 0.000 0.274 576 L C 0.536 177.408 176.870 0.002 0.000 1.205 576 L CA 0.594 55.422 54.840 -0.020 0.000 0.907 576 L CB 0.205 42.202 42.059 -0.104 0.000 1.153 576 L HN 0.165 nan 8.230 nan 0.000 0.490 577 E N 4.665 124.886 120.200 0.036 0.000 2.261 577 E HA 0.350 4.716 4.350 0.027 0.000 0.239 577 E C -0.992 175.656 176.600 0.079 0.000 0.991 577 E CA -0.462 55.966 56.400 0.048 0.000 0.847 577 E CB 0.569 30.303 29.700 0.056 0.000 1.223 577 E HN 0.508 nan 8.360 nan 0.000 0.446 578 V N 0.572 120.526 119.914 0.067 0.000 2.850 578 V HA 0.565 4.701 4.120 0.027 0.000 0.315 578 V C -0.223 175.899 176.094 0.046 0.000 1.064 578 V CA -1.014 61.336 62.300 0.083 0.000 0.979 578 V CB 1.786 33.664 31.823 0.092 0.000 1.039 578 V HN 0.342 nan 8.190 nan 0.000 0.452 579 K N 2.343 122.767 120.400 0.041 0.000 2.110 579 K HA 0.605 4.942 4.320 0.027 0.000 0.263 579 K C -2.600 174.012 176.600 0.020 0.000 0.975 579 K CA -1.972 54.330 56.287 0.026 0.000 0.895 579 K CB 1.366 33.880 32.500 0.024 0.000 1.060 579 K HN 0.648 nan 8.250 nan 0.000 0.448 580 P HA 0.071 nan 4.420 nan 0.000 0.276 580 P C -1.164 176.143 177.300 0.013 0.000 1.230 580 P CA -0.286 62.822 63.100 0.013 0.000 0.776 580 P CB 0.757 32.464 31.700 0.012 0.000 0.888 581 T N 2.216 116.777 114.554 0.011 0.000 2.800 581 T HA -0.084 4.283 4.350 0.027 0.000 0.283 581 T C 0.345 175.049 174.700 0.006 0.000 0.999 581 T CA 0.440 62.544 62.100 0.007 0.000 1.176 581 T CB -0.495 68.376 68.868 0.005 0.000 0.973 581 T HN 0.395 nan 8.240 nan 0.000 0.519 582 D N 3.171 123.575 120.400 0.007 0.000 2.367 582 D HA 0.067 4.723 4.640 0.027 0.000 0.255 582 D C 1.102 177.399 176.300 -0.004 0.000 1.300 582 D CA -0.514 53.490 54.000 0.007 0.000 0.959 582 D CB 0.603 41.414 40.800 0.019 0.000 1.064 582 D HN 0.573 nan 8.370 nan 0.000 0.509 583 E N 2.393 122.590 120.200 -0.004 0.000 2.418 583 E HA -0.113 4.253 4.350 0.027 0.000 0.197 583 E C 1.260 177.851 176.600 -0.016 0.000 1.026 583 E CA 0.761 57.154 56.400 -0.011 0.000 0.862 583 E CB -0.131 29.565 29.700 -0.007 0.000 0.799 583 E HN 0.437 nan 8.360 nan 0.000 0.518 584 K N 0.638 121.031 120.400 -0.011 0.000 2.283 584 K HA 0.018 4.355 4.320 0.027 0.000 0.202 584 K C 1.486 178.069 176.600 -0.028 0.000 1.048 584 K CA 0.772 57.051 56.287 -0.013 0.000 0.948 584 K CB -0.135 32.364 32.500 -0.001 0.000 0.742 584 K HN 0.194 nan 8.250 nan 0.000 0.458 585 L N 0.567 121.765 121.223 -0.042 0.000 2.551 585 L HA -0.040 4.316 4.340 0.027 0.000 0.228 585 L C 1.745 178.567 176.870 -0.080 0.000 1.153 585 L CA 0.533 55.323 54.840 -0.082 0.000 0.851 585 L CB -0.258 41.737 42.059 -0.107 0.000 0.959 585 L HN 0.103 nan 8.230 nan 0.000 0.451 586 R N 0.049 120.516 120.500 -0.055 0.000 2.339 586 R HA -0.097 4.259 4.340 0.027 0.000 0.199 586 R C 1.455 177.727 176.300 -0.047 0.000 1.018 586 R CA 0.481 56.550 56.100 -0.051 0.000 1.036 586 R CB 0.043 30.320 30.300 -0.039 0.000 0.899 586 R HN 0.422 nan 8.270 nan 0.000 0.473 587 E N -0.098 120.074 120.200 -0.046 0.000 2.460 587 E HA 0.087 4.453 4.350 0.027 0.000 0.200 587 E C -0.110 176.465 176.600 -0.043 0.000 1.011 587 E CA -0.258 56.120 56.400 -0.037 0.000 0.912 587 E CB 0.562 30.246 29.700 -0.027 0.000 0.953 587 E HN 0.019 nan 8.360 nan 0.000 0.494 588 L N 2.451 123.636 121.223 -0.064 0.000 2.601 588 L HA -0.072 4.284 4.340 0.027 0.000 0.277 588 L C 0.059 176.896 176.870 -0.054 0.000 1.219 588 L CA 1.285 56.081 54.840 -0.073 0.000 0.915 588 L CB 0.289 42.274 42.059 -0.123 0.000 1.160 588 L HN 0.067 nan 8.230 nan 0.000 0.494 589 K N 3.633 124.009 120.400 -0.040 0.000 2.758 589 K HA 0.343 4.679 4.320 0.027 0.000 0.250 589 K C 0.915 177.497 176.600 -0.030 0.000 1.268 589 K CA 0.213 56.482 56.287 -0.030 0.000 1.228 589 K CB 0.358 32.846 32.500 -0.020 0.000 1.715 589 K HN 0.878 nan 8.250 nan 0.000 0.334 590 G N -0.403 108.376 108.800 -0.035 0.000 4.167 590 G HA2 0.188 4.165 3.960 0.027 0.000 0.201 590 G HA3 0.188 4.165 3.960 0.027 0.000 0.201 590 G C -0.241 174.642 174.900 -0.029 0.000 1.186 590 G CA 0.222 45.303 45.100 -0.031 0.000 0.979 590 G HN 0.470 nan 8.290 nan 0.000 0.460 591 A N -0.007 122.785 122.820 -0.046 0.000 2.392 591 A HA 0.913 5.249 4.320 0.027 0.000 0.283 591 A C -0.798 176.748 177.584 -0.062 0.000 1.197 591 A CA -0.334 51.676 52.037 -0.046 0.000 0.895 591 A CB 1.273 20.237 19.000 -0.059 0.000 1.400 591 A HN 0.614 nan 8.150 nan 0.000 0.461 592 K N 0.159 120.512 120.400 -0.078 0.000 2.502 592 K HA 0.638 4.974 4.320 0.027 0.000 0.257 592 K C -1.300 175.229 176.600 -0.118 0.000 0.938 592 K CA -0.738 55.489 56.287 -0.100 0.000 0.819 592 K CB 1.356 33.790 32.500 -0.111 0.000 1.333 592 K HN 0.494 nan 8.250 nan 0.000 0.434 593 L N 1.751 122.911 121.223 -0.105 0.000 2.554 593 L HA -0.114 4.242 4.340 0.027 0.000 0.293 593 L C 1.498 178.296 176.870 -0.119 0.000 1.252 593 L CA -0.116 54.668 54.840 -0.094 0.000 0.862 593 L CB 0.266 42.282 42.059 -0.072 0.000 1.113 593 L HN 0.566 nan 8.230 nan 0.000 0.510 594 V N 3.556 123.412 119.914 -0.096 0.000 2.488 594 V HA -0.210 3.926 4.120 0.027 0.000 0.246 594 V C 1.753 177.786 176.094 -0.100 0.000 1.046 594 V CA 1.555 63.790 62.300 -0.109 0.000 1.053 594 V CB -0.206 31.580 31.823 -0.062 0.000 0.679 594 V HN 0.744 nan 8.190 nan 0.000 0.458 595 I N 0.229 120.764 120.570 -0.059 0.000 2.756 595 I HA -0.181 4.005 4.170 0.027 0.000 0.262 595 I C 1.445 177.548 176.117 -0.024 0.000 1.225 595 I CA 1.178 62.464 61.300 -0.022 0.000 1.472 595 I CB -0.060 37.942 38.000 0.004 0.000 1.094 595 I HN 0.311 nan 8.210 nan 0.000 0.454 596 D N -0.013 120.344 120.400 -0.072 0.000 2.352 596 D HA 0.019 4.676 4.640 0.027 0.000 0.232 596 D C 1.258 177.472 176.300 -0.142 0.000 1.055 596 D CA 0.527 54.475 54.000 -0.087 0.000 0.891 596 D CB 0.622 41.363 40.800 -0.098 0.000 0.897 596 D HN 0.208 nan 8.370 nan 0.000 0.529 597 V N 0.293 120.101 119.914 -0.176 0.000 3.382 597 V HA 0.200 4.336 4.120 0.027 0.000 0.296 597 V C 0.362 176.360 176.094 -0.161 0.000 1.529 597 V CA -0.081 62.066 62.300 -0.255 0.000 1.048 597 V CB 1.037 32.530 31.823 -0.551 0.000 0.878 597 V HN 0.015 nan 8.190 nan 0.000 0.442 598 I N 2.201 122.712 120.570 -0.099 0.000 2.412 598 I HA 0.476 4.662 4.170 0.027 0.000 0.296 598 I C 0.113 176.226 176.117 -0.007 0.000 0.987 598 I CA -0.558 60.705 61.300 -0.062 0.000 1.180 598 I CB 1.700 39.694 38.000 -0.010 0.000 1.340 598 I HN 0.240 nan 8.210 nan 0.000 0.455 599 R N 6.223 126.705 120.500 -0.031 0.000 2.387 599 R HA 0.555 4.911 4.340 0.027 0.000 0.314 599 R C -1.499 174.813 176.300 0.021 0.000 0.958 599 R CA -0.624 55.438 56.100 -0.064 0.000 0.846 599 R CB 1.161 31.406 30.300 -0.092 0.000 1.147 599 R HN 0.585 nan 8.270 nan 0.000 0.447 600 Y N -0.047 120.244 120.300 -0.016 0.000 2.730 600 Y HA 0.775 5.344 4.550 0.032 0.000 0.325 600 Y C -1.122 174.773 175.900 -0.007 0.000 1.132 600 Y CA -1.289 56.811 58.100 0.000 0.000 1.206 600 Y CB 1.427 39.886 38.460 -0.001 0.000 1.390 600 Y HN 0.815 nan 8.280 nan 0.000 0.555 601 E N -1.594 118.745 120.200 0.231 0.000 3.097 601 E HA 0.350 4.716 4.350 0.027 0.000 0.325 601 E C -3.404 173.265 176.600 0.115 0.000 1.093 601 E CA -1.630 54.829 56.400 0.098 0.000 0.893 601 E CB 0.746 30.453 29.700 0.011 0.000 1.209 601 E HN 0.374 nan 8.360 nan 0.000 0.462 602 P HA 0.251 nan 4.420 nan 0.000 0.274 602 P C -2.055 175.223 177.300 -0.036 0.000 1.256 602 P CA -1.653 61.389 63.100 -0.098 0.000 0.795 602 P CB 0.182 31.663 31.700 -0.365 0.000 1.038 603 P HA -0.125 nan 4.420 nan 0.000 0.226 603 P C 1.052 178.464 177.300 0.187 0.000 1.153 603 P CA 1.283 64.477 63.100 0.157 0.000 0.777 603 P CB -0.488 31.244 31.700 0.054 0.000 0.794 604 H N -0.777 118.372 119.070 0.131 0.000 2.544 604 H HA 0.138 4.710 4.556 0.026 0.000 0.269 604 H C 1.590 176.890 175.328 -0.047 0.000 0.970 604 H CA 0.170 56.248 56.048 0.050 0.000 1.219 604 H CB -0.586 29.208 29.762 0.052 0.000 1.421 604 H HN 0.200 nan 8.280 nan 0.000 0.555 605 I N -0.287 120.308 120.570 0.042 0.000 3.528 605 I HA 0.010 4.197 4.170 0.027 0.000 0.298 605 I C 1.944 177.904 176.117 -0.261 0.000 1.281 605 I CA 0.218 61.439 61.300 -0.132 0.000 1.269 605 I CB -0.184 37.682 38.000 -0.224 0.000 1.013 605 I HN -0.023 nan 8.210 nan 0.000 0.512 606 K N 1.941 122.208 120.400 -0.223 0.000 2.127 606 K HA -0.209 4.127 4.320 0.027 0.000 0.208 606 K C 1.950 178.399 176.600 -0.251 0.000 1.047 606 K CA 1.590 57.651 56.287 -0.375 0.000 0.927 606 K CB 0.034 32.504 32.500 -0.050 0.000 0.716 606 K HN 0.478 nan 8.250 nan 0.000 0.450 607 K N -0.224 120.096 120.400 -0.133 0.000 2.009 607 K HA -0.152 4.184 4.320 0.027 0.000 0.210 607 K C 2.120 178.681 176.600 -0.065 0.000 1.049 607 K CA 1.327 57.568 56.287 -0.077 0.000 0.929 607 K CB -0.260 32.205 32.500 -0.059 0.000 0.714 607 K HN 0.188 nan 8.250 nan 0.000 0.440 608 A N 1.468 124.220 122.820 -0.113 0.000 2.032 608 A HA -0.169 4.167 4.320 0.027 0.000 0.221 608 A C 2.020 179.610 177.584 0.010 0.000 1.165 608 A CA 1.291 53.285 52.037 -0.072 0.000 0.645 608 A CB -0.349 18.581 19.000 -0.117 0.000 0.807 608 A HN 0.131 nan 8.150 nan 0.000 0.453 609 L N -1.072 120.086 121.223 -0.109 0.000 2.102 609 L HA -0.072 4.284 4.340 0.027 0.000 0.202 609 L C 2.513 179.366 176.870 -0.028 0.000 1.076 609 L CA 1.491 56.271 54.840 -0.100 0.000 0.761 609 L CB -1.564 40.326 42.059 -0.282 0.000 0.921 609 L HN 0.525 nan 8.230 nan 0.000 0.444 610 Q N -1.355 118.427 119.800 -0.031 0.000 2.368 610 Q HA -0.253 4.103 4.340 0.027 0.000 0.210 610 Q C 1.852 177.884 176.000 0.053 0.000 0.982 610 Q CA 1.520 57.327 55.803 0.007 0.000 0.884 610 Q CB -0.116 28.626 28.738 0.008 0.000 0.933 610 Q HN 0.513 nan 8.270 nan 0.000 0.460 611 Y N -0.171 120.102 120.300 -0.044 0.000 2.262 611 Y HA 0.075 4.632 4.550 0.011 0.000 0.295 611 Y C 2.135 178.027 175.900 -0.014 0.000 1.121 611 Y CA 1.043 59.129 58.100 -0.024 0.000 1.144 611 Y CB -0.165 38.280 38.460 -0.025 0.000 1.043 611 Y HN -0.001 nan 8.280 nan 0.000 0.528 612 A N -1.073 121.741 122.820 -0.010 0.000 1.970 612 A HA -0.062 4.274 4.320 0.027 0.000 0.216 612 A C 2.057 179.585 177.584 -0.093 0.000 1.170 612 A CA 1.504 53.487 52.037 -0.090 0.000 0.645 612 A CB -1.276 17.766 19.000 0.070 0.000 0.816 612 A HN 0.613 nan 8.150 nan 0.000 0.447 613 C N -2.428 116.840 119.300 -0.053 0.000 2.520 613 C HA 0.485 4.961 4.460 0.027 0.000 0.291 613 C C 2.033 176.996 174.990 -0.045 0.000 1.364 613 C CA 0.171 59.167 59.018 -0.038 0.000 1.781 613 C CB -1.017 26.710 27.740 -0.022 0.000 2.171 613 C HN 0.945 nan 8.230 nan 0.000 0.516 614 G N 1.373 110.147 108.800 -0.043 0.000 2.581 614 G HA2 -0.332 3.644 3.960 0.027 0.000 0.291 614 G HA3 -0.332 3.644 3.960 0.027 0.000 0.291 614 G C -0.122 174.769 174.900 -0.014 0.000 1.277 614 G CA 0.546 45.630 45.100 -0.027 0.000 0.959 614 G HN 0.686 nan 8.290 nan 0.000 0.554 615 N N 1.809 120.508 118.700 -0.002 0.000 2.623 615 N HA 0.487 5.243 4.740 0.027 0.000 0.263 615 N C 0.686 176.197 175.510 0.003 0.000 1.218 615 N CA 0.096 53.147 53.050 0.001 0.000 0.949 615 N CB 0.400 38.899 38.487 0.020 0.000 1.270 615 N HN 0.886 nan 8.380 nan 0.000 0.507 616 A N 0.586 123.402 122.820 -0.006 0.000 2.507 616 A HA 0.234 4.570 4.320 0.027 0.000 0.235 616 A C -0.210 177.360 177.584 -0.023 0.000 1.070 616 A CA 0.288 52.323 52.037 -0.003 0.000 0.768 616 A CB 0.286 19.281 19.000 -0.008 0.000 1.011 616 A HN 0.231 nan 8.150 nan 0.000 0.502 617 L N 1.239 122.451 121.223 -0.018 0.000 2.370 617 L HA 0.613 4.969 4.340 0.027 0.000 0.266 617 L C -0.303 176.552 176.870 -0.026 0.000 1.002 617 L CA -0.470 54.344 54.840 -0.044 0.000 0.818 617 L CB 1.803 43.823 42.059 -0.066 0.000 1.325 617 L HN 0.518 nan 8.230 nan 0.000 0.418 618 V N 3.099 122.990 119.914 -0.039 0.000 2.407 618 V HA 0.612 4.748 4.120 0.027 0.000 0.291 618 V C -0.514 175.588 176.094 0.013 0.000 1.018 618 V CA -0.209 62.091 62.300 -0.000 0.000 0.842 618 V CB 1.241 33.063 31.823 -0.000 0.000 0.996 618 V HN 0.936 nan 8.190 nan 0.000 0.426 619 C N 4.074 123.389 119.300 0.025 0.000 2.564 619 C HA 0.582 5.058 4.460 0.027 0.000 0.381 619 C C 1.361 176.376 174.990 0.041 0.000 1.297 619 C CA -0.345 58.683 59.018 0.017 0.000 1.846 619 C CB 1.634 29.360 27.740 -0.023 0.000 2.198 619 C HN 0.951 nan 8.230 nan 0.000 0.507 620 D N 0.912 121.326 120.400 0.024 0.000 2.106 620 D HA 0.030 4.686 4.640 0.027 0.000 0.203 620 D C 0.375 176.687 176.300 0.021 0.000 0.977 620 D CA 1.303 55.318 54.000 0.025 0.000 0.844 620 D CB -0.235 40.572 40.800 0.012 0.000 1.002 620 D HN 0.757 nan 8.370 nan 0.000 0.461 621 N N -0.907 117.800 118.700 0.011 0.000 2.815 621 N HA 0.336 5.092 4.740 0.027 0.000 0.315 621 N C 0.412 175.936 175.510 0.024 0.000 1.320 621 N CA -0.807 52.253 53.050 0.017 0.000 0.846 621 N CB 0.954 39.445 38.487 0.007 0.000 1.344 621 N HN -0.196 nan 8.380 nan 0.000 0.593 622 V N -0.068 119.873 119.914 0.045 0.000 2.407 622 V HA -0.108 4.028 4.120 0.027 0.000 0.245 622 V C 1.962 178.032 176.094 -0.039 0.000 1.041 622 V CA 1.543 63.894 62.300 0.085 0.000 1.040 622 V CB -0.906 31.009 31.823 0.154 0.000 0.671 622 V HN 0.639 nan 8.190 nan 0.000 0.455 623 E N -0.083 120.094 120.200 -0.038 0.000 2.160 623 E HA -0.252 4.114 4.350 0.027 0.000 0.195 623 E C 1.916 178.433 176.600 -0.138 0.000 0.991 623 E CA 1.396 57.747 56.400 -0.082 0.000 0.810 623 E CB -0.140 29.537 29.700 -0.037 0.000 0.742 623 E HN 0.595 nan 8.360 nan 0.000 0.466 624 D N -0.047 120.286 120.400 -0.113 0.000 2.149 624 D HA -0.055 4.601 4.640 0.027 0.000 0.201 624 D C 1.883 178.070 176.300 -0.189 0.000 0.972 624 D CA 0.903 54.833 54.000 -0.117 0.000 0.835 624 D CB 0.112 40.872 40.800 -0.067 0.000 0.966 624 D HN 0.104 nan 8.370 nan 0.000 0.476 625 A N 0.995 123.673 122.820 -0.236 0.000 1.969 625 A HA -0.155 4.181 4.320 0.027 0.000 0.218 625 A C 2.160 179.335 177.584 -0.681 0.000 1.169 625 A CA 1.287 53.135 52.037 -0.314 0.000 0.635 625 A CB -0.327 18.584 19.000 -0.147 0.000 0.810 625 A HN 0.106 nan 8.150 nan 0.000 0.445 626 R N -0.310 119.623 120.500 -0.945 0.000 2.062 626 R HA -0.066 4.290 4.340 0.027 0.000 0.229 626 R C 2.380 178.352 176.300 -0.547 0.000 1.128 626 R CA 1.459 56.881 56.100 -1.129 0.000 0.960 626 R CB -0.323 29.462 30.300 -0.858 0.000 0.855 626 R HN 0.481 nan 8.270 nan 0.000 0.432 627 R N 1.123 121.436 120.500 -0.311 0.000 2.120 627 R HA -0.082 4.274 4.340 0.027 0.000 0.234 627 R C 1.806 178.041 176.300 -0.109 0.000 1.123 627 R CA 1.906 57.916 56.100 -0.149 0.000 0.975 627 R CB -0.260 29.981 30.300 -0.098 0.000 0.866 627 R HN 0.581 nan 8.270 nan 0.000 0.446 628 I N -3.779 116.708 120.570 -0.139 0.000 4.082 628 I HA 0.376 4.562 4.170 0.027 0.000 0.337 628 I C 1.268 177.400 176.117 0.025 0.000 1.352 628 I CA 0.297 61.577 61.300 -0.034 0.000 1.097 628 I CB 0.638 38.617 38.000 -0.035 0.000 1.048 628 I HN 0.046 nan 8.210 nan 0.000 0.393 629 A N 1.358 124.077 122.820 -0.168 0.000 1.924 629 A HA 0.272 4.608 4.320 0.027 0.000 0.211 629 A C 1.803 179.367 177.584 -0.034 0.000 1.198 629 A CA 0.781 52.708 52.037 -0.184 0.000 0.657 629 A CB -0.539 18.145 19.000 -0.526 0.000 0.852 629 A HN 0.472 nan 8.150 nan 0.000 0.454 630 F N -0.966 118.952 119.950 -0.053 0.000 2.717 630 F HA 0.176 4.717 4.527 0.023 0.000 0.295 630 F C 2.401 178.162 175.800 -0.066 0.000 1.117 630 F CA 0.151 58.120 58.000 -0.052 0.000 1.361 630 F CB 0.369 39.343 39.000 -0.042 0.000 1.112 630 F HN 0.354 nan 8.300 nan 0.000 0.594 631 G N 0.443 109.306 108.800 0.104 0.000 2.464 631 G HA2 0.090 4.066 3.960 0.027 0.000 0.217 631 G HA3 0.090 4.066 3.960 0.027 0.000 0.217 631 G C 1.007 175.908 174.900 0.000 0.000 1.138 631 G CA 0.459 45.581 45.100 0.037 0.000 0.793 631 G HN 0.316 nan 8.290 nan 0.000 0.539 632 G N -1.268 107.544 108.800 0.022 0.000 2.562 632 G HA2 0.359 4.336 3.960 0.027 0.000 0.275 632 G HA3 0.359 4.336 3.960 0.027 0.000 0.275 632 G C 0.419 175.297 174.900 -0.036 0.000 1.196 632 G CA -0.355 44.763 45.100 0.029 0.000 0.908 632 G HN 0.282 nan 8.290 nan 0.000 0.524 633 H N -0.991 118.077 119.070 -0.003 0.000 2.387 633 H HA -0.026 4.545 4.556 0.025 0.000 0.299 633 H C 1.585 176.886 175.328 -0.045 0.000 1.090 633 H CA 1.821 57.860 56.048 -0.015 0.000 1.332 633 H CB 0.211 29.970 29.762 -0.005 0.000 1.386 633 H HN 0.587 nan 8.280 nan 0.000 0.516 634 Q N 1.035 120.848 119.800 0.023 0.000 2.256 634 Q HA 0.307 4.663 4.340 0.027 0.000 0.257 634 Q C -0.587 175.220 176.000 -0.322 0.000 0.936 634 Q CA -0.933 54.802 55.803 -0.113 0.000 0.903 634 Q CB 1.552 30.228 28.738 -0.103 0.000 1.263 634 Q HN 0.140 nan 8.270 nan 0.000 0.440 635 R N 1.984 122.342 120.500 -0.237 0.000 2.577 635 R HA 0.387 4.743 4.340 0.027 0.000 0.269 635 R C -0.742 175.319 176.300 -0.400 0.000 1.084 635 R CA -0.606 55.368 56.100 -0.210 0.000 1.163 635 R CB 0.490 30.825 30.300 0.058 0.000 1.100 635 R HN 0.743 nan 8.270 nan 0.000 0.547 636 H N -0.381 118.720 119.070 0.053 0.000 2.679 636 H HA 0.202 4.772 4.556 0.024 0.000 0.360 636 H C -0.787 174.552 175.328 0.019 0.000 1.105 636 H CA -0.946 55.116 56.048 0.022 0.000 1.196 636 H CB 1.907 31.665 29.762 -0.007 0.000 1.636 636 H HN 0.346 nan 8.280 nan 0.000 0.531 637 K N 2.172 122.656 120.400 0.141 0.000 2.472 637 K HA 0.122 4.458 4.320 0.027 0.000 0.280 637 K C -0.841 175.809 176.600 0.082 0.000 1.028 637 K CA 0.436 56.783 56.287 0.099 0.000 1.045 637 K CB 0.227 32.767 32.500 0.067 0.000 0.902 637 K HN 0.676 nan 8.250 nan 0.000 0.478 638 T N 2.877 117.478 114.554 0.078 0.000 2.916 638 T HA 0.310 4.676 4.350 0.027 0.000 0.298 638 T C -1.494 173.286 174.700 0.134 0.000 1.031 638 T CA -0.790 61.345 62.100 0.057 0.000 0.993 638 T CB 1.752 70.600 68.868 -0.034 0.000 1.045 638 T HN 0.393 nan 8.240 nan 0.000 0.454 639 V N 1.855 121.826 119.914 0.095 0.000 2.680 639 V HA 0.898 5.035 4.120 0.027 0.000 0.309 639 V C -0.370 175.787 176.094 0.105 0.000 1.052 639 V CA -0.671 61.697 62.300 0.115 0.000 0.908 639 V CB 1.493 33.359 31.823 0.071 0.000 1.001 639 V HN 1.197 nan 8.190 nan 0.000 0.431 640 A N 5.168 128.065 122.820 0.130 0.000 2.269 640 A HA 0.603 4.939 4.320 0.027 0.000 0.319 640 A C 0.706 178.339 177.584 0.082 0.000 1.110 640 A CA -0.612 51.485 52.037 0.100 0.000 0.847 640 A CB 0.781 19.853 19.000 0.121 0.000 1.161 640 A HN 0.858 nan 8.150 nan 0.000 0.497 641 L N 0.874 122.139 121.223 0.069 0.000 2.353 641 L HA -0.102 4.255 4.340 0.027 0.000 0.220 641 L C 1.372 178.267 176.870 0.042 0.000 1.133 641 L CA 1.932 56.805 54.840 0.056 0.000 0.798 641 L CB -1.115 40.959 42.059 0.024 0.000 0.922 641 L HN 0.863 nan 8.230 nan 0.000 0.445 642 D N -1.774 118.652 120.400 0.044 0.000 2.328 642 D HA 0.056 4.713 4.640 0.027 0.000 0.221 642 D C 1.355 177.676 176.300 0.036 0.000 1.072 642 D CA 0.796 54.817 54.000 0.035 0.000 0.850 642 D CB 0.259 41.079 40.800 0.033 0.000 0.922 642 D HN 0.263 nan 8.370 nan 0.000 0.516 643 G N 1.540 110.366 108.800 0.045 0.000 2.137 643 G HA2 -0.255 3.721 3.960 0.027 0.000 0.237 643 G HA3 -0.255 3.721 3.960 0.027 0.000 0.237 643 G C 0.352 175.258 174.900 0.009 0.000 1.002 643 G CA 0.380 45.502 45.100 0.036 0.000 0.702 643 G HN 0.658 nan 8.290 nan 0.000 0.515 644 T N -1.488 113.072 114.554 0.011 0.000 2.771 644 T HA 0.685 5.051 4.350 0.027 0.000 0.291 644 T C -0.161 174.480 174.700 -0.098 0.000 0.954 644 T CA -0.802 61.257 62.100 -0.068 0.000 1.045 644 T CB 2.384 71.219 68.868 -0.056 0.000 0.917 644 T HN 0.915 nan 8.240 nan 0.000 0.484 645 L N 3.935 125.020 121.223 -0.229 0.000 2.322 645 L HA 0.708 5.064 4.340 0.027 0.000 0.281 645 L C -1.615 175.042 176.870 -0.356 0.000 1.014 645 L CA -1.343 53.408 54.840 -0.148 0.000 0.815 645 L CB 0.899 42.917 42.059 -0.067 0.000 1.247 645 L HN 0.726 nan 8.230 nan 0.000 0.421 646 F N 3.586 123.507 119.950 -0.049 0.000 2.434 646 F HA 0.519 5.061 4.527 0.024 0.000 0.355 646 F C 0.424 176.217 175.800 -0.010 0.000 1.115 646 F CA -0.512 57.447 58.000 -0.069 0.000 1.010 646 F CB 1.190 39.953 39.000 -0.394 0.000 1.234 646 F HN 0.466 nan 8.300 nan 0.000 0.439 647 Q N 2.199 122.130 119.800 0.217 0.000 2.237 647 Q HA 0.312 4.668 4.340 0.027 0.000 0.219 647 Q C 0.951 177.095 176.000 0.240 0.000 0.999 647 Q CA -0.796 55.110 55.803 0.171 0.000 0.959 647 Q CB 1.469 30.267 28.738 0.100 0.000 1.173 647 Q HN 0.557 nan 8.270 nan 0.000 0.527 648 K N 0.138 120.630 120.400 0.153 0.000 2.365 648 K HA -0.060 4.277 4.320 0.027 0.000 0.199 648 K C 1.669 178.335 176.600 0.110 0.000 1.045 648 K CA 1.079 57.448 56.287 0.137 0.000 0.962 648 K CB 0.192 32.734 32.500 0.071 0.000 0.759 648 K HN 0.537 nan 8.250 nan 0.000 0.469 649 S N -0.995 114.763 115.700 0.096 0.000 2.528 649 S HA 0.124 4.610 4.470 0.027 0.000 0.219 649 S C 1.467 176.094 174.600 0.044 0.000 0.985 649 S CA 0.403 58.635 58.200 0.053 0.000 0.914 649 S CB 0.507 63.728 63.200 0.036 0.000 0.776 649 S HN 0.414 nan 8.310 nan 0.000 0.526 650 G N 0.713 109.575 108.800 0.102 0.000 2.232 650 G HA2 -0.253 3.723 3.960 0.027 0.000 0.226 650 G HA3 -0.253 3.723 3.960 0.027 0.000 0.226 650 G C 0.102 175.069 174.900 0.111 0.000 0.996 650 G CA -0.220 44.908 45.100 0.045 0.000 0.626 650 G HN 0.665 nan 8.290 nan 0.000 0.509 651 V N 1.852 121.822 119.914 0.092 0.000 2.788 651 V HA 0.395 4.531 4.120 0.027 0.000 0.307 651 V C 0.916 177.048 176.094 0.064 0.000 1.069 651 V CA 0.716 63.050 62.300 0.057 0.000 1.173 651 V CB 0.992 32.833 31.823 0.030 0.000 0.925 651 V HN 0.382 nan 8.190 nan 0.000 0.492 652 I N 3.570 124.132 120.570 -0.013 0.000 2.619 652 I HA 0.643 4.830 4.170 0.027 0.000 0.292 652 I C -0.287 175.735 176.117 -0.157 0.000 1.100 652 I CA -0.166 61.046 61.300 -0.147 0.000 1.043 652 I CB 2.314 40.239 38.000 -0.125 0.000 1.239 652 I HN 0.828 nan 8.210 nan 0.000 0.420 653 S N 2.966 118.530 115.700 -0.225 0.000 2.596 653 S HA 0.994 5.480 4.470 0.027 0.000 0.270 653 S C -0.629 173.886 174.600 -0.142 0.000 1.155 653 S CA -0.535 57.582 58.200 -0.139 0.000 0.827 653 S CB 2.491 65.641 63.200 -0.084 0.000 1.130 653 S HN 1.062 nan 8.310 nan 0.000 0.467 654 G N -1.133 107.617 108.800 -0.084 0.000 2.494 654 G HA2 0.697 4.673 3.960 0.027 0.000 0.308 654 G HA3 0.697 4.673 3.960 0.027 0.000 0.308 654 G C -0.052 174.830 174.900 -0.030 0.000 1.263 654 G CA -0.011 45.054 45.100 -0.059 0.000 0.840 654 G HN 2.226 nan 8.290 nan 0.000 0.479 655 G N -1.699 107.090 108.800 -0.018 0.000 2.511 655 G HA2 0.426 4.402 3.960 0.027 0.000 0.205 655 G HA3 0.426 4.402 3.960 0.027 0.000 0.205 655 G C 0.934 175.835 174.900 0.001 0.000 1.098 655 G CA 1.085 46.180 45.100 -0.008 0.000 0.812 655 G HN 1.941 nan 8.290 nan 0.000 0.497 656 A N 0.205 123.027 122.820 0.004 0.000 2.009 656 A HA -0.022 4.314 4.320 0.027 0.000 0.222 656 A C 2.684 180.276 177.584 0.013 0.000 1.175 656 A CA 3.136 55.179 52.037 0.012 0.000 0.651 656 A CB -0.407 18.601 19.000 0.013 0.000 0.815 656 A HN 1.707 nan 8.150 nan 0.000 0.459 657 S N -0.766 114.939 115.700 0.009 0.000 2.387 657 S HA -0.144 4.342 4.470 0.027 0.000 0.226 657 S C 1.588 176.194 174.600 0.010 0.000 1.026 657 S CA 1.583 59.789 58.200 0.010 0.000 0.972 657 S CB -0.415 62.789 63.200 0.006 0.000 0.814 657 S HN 0.555 nan 8.310 nan 0.000 0.477 658 D N 1.040 121.445 120.400 0.008 0.000 2.123 658 D HA 0.036 4.692 4.640 0.027 0.000 0.200 658 D C 1.923 178.232 176.300 0.015 0.000 0.976 658 D CA 0.534 54.539 54.000 0.007 0.000 0.831 658 D CB -0.205 40.596 40.800 0.002 0.000 0.974 658 D HN 0.265 nan 8.370 nan 0.000 0.469 659 L N 0.998 122.234 121.223 0.021 0.000 2.083 659 L HA -0.131 4.225 4.340 0.027 0.000 0.209 659 L C 2.160 179.059 176.870 0.048 0.000 1.083 659 L CA 1.413 56.275 54.840 0.036 0.000 0.752 659 L CB -1.060 41.022 42.059 0.039 0.000 0.899 659 L HN 0.122 nan 8.230 nan 0.000 0.433 660 K N 0.202 120.625 120.400 0.037 0.000 2.002 660 K HA -0.161 4.175 4.320 0.027 0.000 0.209 660 K C 2.072 178.696 176.600 0.039 0.000 1.048 660 K CA 1.611 57.922 56.287 0.040 0.000 0.930 660 K CB 0.011 32.527 32.500 0.028 0.000 0.714 660 K HN 0.192 nan 8.250 nan 0.000 0.438 661 A N 1.193 124.028 122.820 0.024 0.000 1.972 661 A HA -0.145 4.192 4.320 0.027 0.000 0.219 661 A C 1.883 179.473 177.584 0.010 0.000 1.169 661 A CA 1.572 53.618 52.037 0.015 0.000 0.635 661 A CB -0.290 18.714 19.000 0.006 0.000 0.810 661 A HN 0.356 nan 8.150 nan 0.000 0.446 662 K N -0.552 119.857 120.400 0.014 0.000 2.228 662 K HA 0.109 4.446 4.320 0.027 0.000 0.202 662 K C 1.938 178.540 176.600 0.003 0.000 1.051 662 K CA 0.797 57.080 56.287 -0.005 0.000 0.960 662 K CB -0.147 32.354 32.500 0.002 0.000 0.743 662 K HN 0.416 nan 8.250 nan 0.000 0.458 663 A N 1.058 123.928 122.820 0.083 0.000 2.206 663 A HA -0.042 4.294 4.320 0.027 0.000 0.211 663 A C 1.557 179.265 177.584 0.206 0.000 1.158 663 A CA 0.575 52.744 52.037 0.219 0.000 0.761 663 A CB -0.166 18.974 19.000 0.234 0.000 0.801 663 A HN 0.163 nan 8.150 nan 0.000 0.473 664 R N -0.473 120.075 120.500 0.080 0.000 2.307 664 R HA 0.047 4.403 4.340 0.027 0.000 0.199 664 R C 1.702 178.010 176.300 0.013 0.000 1.000 664 R CA 0.349 56.487 56.100 0.063 0.000 1.023 664 R CB -0.096 30.224 30.300 0.032 0.000 0.908 664 R HN 0.496 nan 8.270 nan 0.000 0.473 665 R N -0.511 119.931 120.500 -0.097 0.000 2.148 665 R HA -0.102 4.254 4.340 0.027 0.000 0.223 665 R C 1.399 177.587 176.300 -0.187 0.000 1.088 665 R CA 1.204 57.179 56.100 -0.207 0.000 0.985 665 R CB -0.071 30.011 30.300 -0.364 0.000 0.880 665 R HN 0.321 nan 8.270 nan 0.000 0.451 666 W N 1.304 122.616 121.300 0.019 0.000 2.374 666 W HA -0.127 4.548 4.660 0.024 0.000 0.288 666 W C 1.559 178.090 176.519 0.019 0.000 1.218 666 W CA 0.343 57.701 57.345 0.023 0.000 1.245 666 W CB -0.017 29.459 29.460 0.027 0.000 1.126 666 W HN 0.057 nan 8.180 nan 0.000 0.545 667 D N 0.237 120.768 120.400 0.218 0.000 2.137 667 D HA -0.129 4.527 4.640 0.027 0.000 0.202 667 D C 1.652 178.002 176.300 0.083 0.000 0.970 667 D CA 1.391 55.471 54.000 0.133 0.000 0.837 667 D CB -0.544 40.314 40.800 0.097 0.000 0.981 667 D HN 0.361 nan 8.370 nan 0.000 0.475 668 E N 0.736 120.967 120.200 0.051 0.000 2.347 668 E HA -0.061 4.305 4.350 0.027 0.000 0.196 668 E C 1.844 178.462 176.600 0.030 0.000 1.008 668 E CA 0.473 56.889 56.400 0.025 0.000 0.852 668 E CB 0.113 29.811 29.700 -0.003 0.000 0.783 668 E HN 0.120 nan 8.360 nan 0.000 0.505 669 K N 0.819 121.249 120.400 0.050 0.000 2.186 669 K HA 0.048 4.384 4.320 0.027 0.000 0.202 669 K C 2.085 178.736 176.600 0.085 0.000 1.052 669 K CA 0.782 57.106 56.287 0.062 0.000 0.965 669 K CB 0.028 32.583 32.500 0.091 0.000 0.746 669 K HN 0.140 nan 8.250 nan 0.000 0.457 670 A N 0.782 123.661 122.820 0.099 0.000 1.873 670 A HA -0.087 4.250 4.320 0.027 0.000 0.215 670 A C 2.111 179.728 177.584 0.055 0.000 1.186 670 A CA 1.184 53.270 52.037 0.082 0.000 0.616 670 A CB -0.590 18.460 19.000 0.083 0.000 0.823 670 A HN 0.112 nan 8.150 nan 0.000 0.442 671 V N 0.891 120.834 119.914 0.048 0.000 2.660 671 V HA -0.241 3.895 4.120 0.027 0.000 0.257 671 V C 1.448 177.560 176.094 0.029 0.000 1.088 671 V CA 2.280 64.600 62.300 0.034 0.000 1.106 671 V CB -0.837 31.003 31.823 0.028 0.000 0.686 671 V HN 0.495 nan 8.190 nan 0.000 0.481 672 D N -0.713 119.707 120.400 0.033 0.000 2.349 672 D HA -0.002 4.655 4.640 0.027 0.000 0.215 672 D C 2.048 178.367 176.300 0.032 0.000 1.016 672 D CA 0.347 54.365 54.000 0.029 0.000 0.870 672 D CB -0.051 40.765 40.800 0.028 0.000 0.917 672 D HN 0.375 nan 8.370 nan 0.000 0.524 673 K N 0.001 120.424 120.400 0.038 0.000 2.211 673 K HA 0.032 4.368 4.320 0.027 0.000 0.203 673 K C 1.578 178.194 176.600 0.027 0.000 1.050 673 K CA 0.662 56.970 56.287 0.035 0.000 0.945 673 K CB 0.151 32.674 32.500 0.039 0.000 0.732 673 K HN 0.191 nan 8.250 nan 0.000 0.451 674 L N 0.290 121.527 121.223 0.025 0.000 2.529 674 L HA 0.092 4.449 4.340 0.027 0.000 0.223 674 L C 1.171 178.051 176.870 0.017 0.000 1.113 674 L CA -0.092 54.760 54.840 0.019 0.000 0.861 674 L CB -0.197 41.873 42.059 0.018 0.000 1.012 674 L HN 0.057 nan 8.230 nan 0.000 0.461 675 K N 0.000 120.411 120.400 0.019 0.000 2.780 675 K HA 0.000 4.336 4.320 0.027 0.000 0.191 675 K CA 0.000 56.297 56.287 0.016 0.000 0.838 675 K CB 0.000 32.511 32.500 0.017 0.000 1.064 675 K HN 0.000 nan 8.250 nan 0.000 0.543