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 1w8a_1_A DATA FIRST_RESID 542 DATA SEQUENCE DcPAMcHcEG TTVDcTGRGL KEIPRDIPLH TTELLLNDNE LGRISSDGLF DATA SEQUENCE GRLPHLVKLE LKRNQLTGIE PNAFEGASHI QELQLGENKI KEISNKMFLG DATA SEQUENCE LHQLKTLNLY DNQIScVMPG SFEHLNSLTS LNLASNPFNc NcHLAWFAEW DATA SEQUENCE LRKKSLNGGA ARcGAPSKVR DVQIKDLPHS EFKcSSXXXE Gc 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 542 D HA 0.000 nan 4.640 nan 0.000 0.175 542 D C 0.000 176.298 176.300 -0.003 0.000 2.045 542 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 542 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 543 c N 1.550 120.152 118.600 0.003 0.000 3.113 543 c HA 0.632 5.198 4.570 -0.007 0.000 0.376 543 c C -2.659 171.440 174.090 0.015 0.000 1.077 543 c CA -1.067 55.265 56.329 0.005 0.000 1.253 543 c CB 0.944 43.451 42.510 -0.005 0.000 1.637 543 c HN 0.648 nan 8.230 nan 0.000 0.535 544 P HA 0.117 nan 4.420 nan 0.000 0.259 544 P C 0.702 178.017 177.300 0.026 0.000 1.163 544 P CA 1.264 64.376 63.100 0.021 0.000 0.760 544 P CB 0.541 32.257 31.700 0.026 0.000 0.762 545 A N 5.723 128.556 122.820 0.021 0.000 1.893 545 A HA -0.251 4.064 4.320 -0.007 0.000 0.222 545 A C 1.467 179.070 177.584 0.031 0.000 1.309 545 A CA 2.525 54.576 52.037 0.023 0.000 0.681 545 A CB -1.180 17.830 19.000 0.017 0.000 0.842 545 A HN 0.692 nan 8.150 nan 0.000 0.468 546 M N -1.242 118.376 119.600 0.031 0.000 2.854 546 M HA 0.411 4.887 4.480 -0.007 0.000 0.251 546 M C -0.503 175.826 176.300 0.048 0.000 1.301 546 M CA -0.231 55.090 55.300 0.035 0.000 1.059 546 M CB -1.453 31.163 32.600 0.028 0.000 1.419 546 M HN 0.336 nan 8.290 nan 0.000 0.467 547 c N -0.417 118.220 118.600 0.062 0.000 3.235 547 c HA 0.737 5.303 4.570 -0.007 0.000 0.351 547 c C -0.428 173.743 174.090 0.137 0.000 1.520 547 c CA -0.627 55.753 56.329 0.084 0.000 1.474 547 c CB 1.903 44.452 42.510 0.065 0.000 2.019 547 c HN 0.694 nan 8.230 nan 0.000 0.446 548 H N -0.741 118.342 119.070 0.022 0.000 2.538 548 H HA 0.583 5.134 4.556 -0.008 0.000 0.353 548 H C -1.371 173.970 175.328 0.022 0.000 1.109 548 H CA -0.407 55.653 56.048 0.020 0.000 1.192 548 H CB 1.138 30.911 29.762 0.019 0.000 1.555 548 H HN 0.730 nan 8.280 nan 0.000 0.518 549 c N 5.500 123.767 118.600 -0.556 0.000 2.301 549 c HA 0.295 4.860 4.570 -0.007 0.000 0.313 549 c C -0.428 173.414 174.090 -0.413 0.000 1.121 549 c CA -0.847 55.259 56.329 -0.371 0.000 1.507 549 c CB -0.576 41.833 42.510 -0.169 0.000 1.975 549 c HN 0.673 nan 8.230 nan 0.000 0.425 550 E N 1.806 121.827 120.200 -0.298 0.000 2.089 550 E HA 0.424 4.770 4.350 -0.007 0.000 0.284 550 E C 1.019 177.571 176.600 -0.080 0.000 1.023 550 E CA 0.769 57.075 56.400 -0.157 0.000 0.819 550 E CB 1.343 31.007 29.700 -0.061 0.000 1.076 550 E HN 0.976 nan 8.360 nan 0.000 0.396 551 G N 4.038 112.799 108.800 -0.065 0.000 2.634 551 G HA2 -0.423 3.533 3.960 -0.007 0.000 0.318 551 G HA3 -0.423 3.533 3.960 -0.007 0.000 0.318 551 G C 0.896 175.776 174.900 -0.034 0.000 1.207 551 G CA 1.009 46.085 45.100 -0.039 0.000 0.987 551 G HN 0.562 nan 8.290 nan 0.000 0.547 552 T N -1.860 112.685 114.554 -0.016 0.000 3.105 552 T HA 0.487 4.833 4.350 -0.007 0.000 0.253 552 T C 0.768 175.473 174.700 0.009 0.000 1.047 552 T CA 1.204 63.305 62.100 0.003 0.000 0.944 552 T CB 0.329 69.204 68.868 0.011 0.000 1.016 552 T HN 0.628 nan 8.240 nan 0.000 0.544 553 T N 2.544 117.095 114.554 -0.005 0.000 2.806 553 T HA 0.545 4.891 4.350 -0.007 0.000 0.290 553 T C -0.417 174.276 174.700 -0.011 0.000 0.966 553 T CA -0.372 61.730 62.100 0.004 0.000 1.060 553 T CB 1.441 70.312 68.868 0.005 0.000 0.927 553 T HN 0.085 nan 8.240 nan 0.000 0.485 554 V N 3.888 123.813 119.914 0.017 0.000 2.409 554 V HA 0.395 4.510 4.120 -0.007 0.000 0.291 554 V C -0.348 175.773 176.094 0.045 0.000 1.020 554 V CA -0.850 61.462 62.300 0.019 0.000 0.848 554 V CB 1.748 33.593 31.823 0.037 0.000 0.990 554 V HN 0.784 nan 8.190 nan 0.000 0.430 555 D N 3.423 123.857 120.400 0.056 0.000 2.414 555 D HA 0.386 5.021 4.640 -0.007 0.000 0.232 555 D C -0.105 176.251 176.300 0.092 0.000 1.070 555 D CA -0.256 53.795 54.000 0.086 0.000 0.839 555 D CB 1.412 42.285 40.800 0.121 0.000 1.079 555 D HN 0.551 nan 8.370 nan 0.000 0.521 556 c N 3.247 121.893 118.600 0.078 0.000 2.742 556 c HA 0.225 4.791 4.570 -0.007 0.000 0.283 556 c C 0.714 174.841 174.090 0.063 0.000 1.451 556 c CA -0.486 55.885 56.329 0.070 0.000 1.785 556 c CB -1.471 41.078 42.510 0.065 0.000 2.664 556 c HN 0.655 nan 8.230 nan 0.000 0.544 557 T N -1.171 113.421 114.554 0.063 0.000 2.930 557 T HA 0.422 4.768 4.350 -0.007 0.000 0.306 557 T C 1.267 175.993 174.700 0.045 0.000 1.045 557 T CA 0.830 62.963 62.100 0.055 0.000 1.134 557 T CB 0.878 69.778 68.868 0.053 0.000 0.961 557 T HN 1.132 nan 8.240 nan 0.000 0.545 558 G N 2.563 111.387 108.800 0.040 0.000 2.321 558 G HA2 -0.266 3.689 3.960 -0.007 0.000 0.287 558 G HA3 -0.266 3.689 3.960 -0.007 0.000 0.287 558 G C 0.819 175.736 174.900 0.029 0.000 1.018 558 G CA 0.033 45.153 45.100 0.032 0.000 0.855 558 G HN 0.735 nan 8.290 nan 0.000 0.507 559 R N -0.149 120.371 120.500 0.033 0.000 2.427 559 R HA 0.318 4.654 4.340 -0.007 0.000 0.262 559 R C 1.790 178.105 176.300 0.025 0.000 0.943 559 R CA 0.370 56.487 56.100 0.029 0.000 1.081 559 R CB -0.083 30.238 30.300 0.034 0.000 1.166 559 R HN 1.359 nan 8.270 nan 0.000 0.534 560 G N 1.938 110.754 108.800 0.025 0.000 2.225 560 G HA2 -0.283 3.672 3.960 -0.007 0.000 0.267 560 G HA3 -0.283 3.672 3.960 -0.007 0.000 0.267 560 G C 0.184 175.098 174.900 0.022 0.000 1.024 560 G CA 0.122 45.235 45.100 0.022 0.000 0.784 560 G HN 0.256 nan 8.290 nan 0.000 0.507 561 L N -0.737 120.502 121.223 0.027 0.000 2.453 561 L HA 0.232 4.568 4.340 -0.007 0.000 0.272 561 L C 1.578 178.463 176.870 0.024 0.000 1.182 561 L CA -0.209 54.647 54.840 0.026 0.000 0.858 561 L CB 0.560 42.639 42.059 0.033 0.000 1.120 561 L HN -0.040 nan 8.230 nan 0.000 0.474 562 K N 1.876 122.287 120.400 0.018 0.000 2.348 562 K HA 0.126 4.442 4.320 -0.007 0.000 0.194 562 K C 0.044 176.652 176.600 0.013 0.000 1.052 562 K CA 0.462 56.758 56.287 0.014 0.000 1.004 562 K CB 0.535 33.040 32.500 0.008 0.000 0.873 562 K HN 0.771 nan 8.250 nan 0.000 0.523 563 E N -0.101 120.105 120.200 0.011 0.000 2.372 563 E HA 0.338 4.683 4.350 -0.007 0.000 0.279 563 E C -0.809 175.794 176.600 0.004 0.000 0.946 563 E CA -0.670 55.732 56.400 0.003 0.000 0.769 563 E CB 1.308 31.001 29.700 -0.011 0.000 1.230 563 E HN -0.166 nan 8.360 nan 0.000 0.442 564 I N 2.414 122.983 120.570 -0.001 0.000 2.668 564 I HA 0.084 4.249 4.170 -0.007 0.000 0.285 564 I C -1.876 174.229 176.117 -0.020 0.000 1.168 564 I CA -1.564 59.735 61.300 -0.001 0.000 1.424 564 I CB -0.091 37.897 38.000 -0.019 0.000 1.377 564 I HN 0.383 nan 8.210 nan 0.000 0.560 565 P HA 0.014 nan 4.420 nan 0.000 0.260 565 P C 0.449 177.735 177.300 -0.022 0.000 1.185 565 P CA 0.136 63.233 63.100 -0.005 0.000 0.763 565 P CB 0.372 32.079 31.700 0.011 0.000 0.776 566 R N 2.456 122.939 120.500 -0.027 0.000 2.152 566 R HA -0.092 4.244 4.340 -0.007 0.000 0.232 566 R C 0.561 176.846 176.300 -0.025 0.000 1.117 566 R CA 1.183 57.260 56.100 -0.038 0.000 0.981 566 R CB -0.114 30.166 30.300 -0.034 0.000 0.870 566 R HN 0.631 nan 8.270 nan 0.000 0.451 567 D N 0.596 120.989 120.400 -0.011 0.000 2.973 567 D HA 0.070 4.705 4.640 -0.007 0.000 0.263 567 D C -0.231 176.073 176.300 0.008 0.000 1.266 567 D CA -0.118 53.881 54.000 -0.001 0.000 0.975 567 D CB -0.313 40.488 40.800 0.002 0.000 1.032 567 D HN 0.061 nan 8.370 nan 0.000 0.510 568 I N 1.138 121.712 120.570 0.008 0.000 2.371 568 I HA 0.179 4.344 4.170 -0.007 0.000 0.290 568 I C -1.859 174.279 176.117 0.035 0.000 1.028 568 I CA -1.989 59.325 61.300 0.024 0.000 1.345 568 I CB 0.852 38.868 38.000 0.027 0.000 1.407 568 I HN -0.142 nan 8.210 nan 0.000 0.501 569 P HA -0.081 nan 4.420 nan 0.000 0.266 569 P C 0.793 178.155 177.300 0.103 0.000 1.186 569 P CA 0.031 63.172 63.100 0.067 0.000 0.767 569 P CB 0.693 32.428 31.700 0.059 0.000 0.820 570 L N 1.968 123.285 121.223 0.157 0.000 2.362 570 L HA -0.161 4.174 4.340 -0.007 0.000 0.219 570 L C 0.830 177.816 176.870 0.192 0.000 1.134 570 L CA 1.420 56.366 54.840 0.177 0.000 0.807 570 L CB -0.222 41.976 42.059 0.231 0.000 0.927 570 L HN 0.486 nan 8.230 nan 0.000 0.447 571 H N -1.469 117.648 119.070 0.078 0.000 2.505 571 H HA 0.116 4.672 4.556 -0.000 0.000 0.286 571 H C 0.548 175.893 175.328 0.028 0.000 1.072 571 H CA -0.075 56.008 56.048 0.059 0.000 1.141 571 H CB -0.139 29.590 29.762 -0.056 0.000 1.550 571 H HN 0.188 nan 8.280 nan 0.000 0.547 572 T N -2.747 111.880 114.554 0.121 0.000 2.888 572 T HA 0.016 4.361 4.350 -0.007 0.000 0.301 572 T C 1.307 176.053 174.700 0.077 0.000 1.001 572 T CA 0.086 62.235 62.100 0.081 0.000 1.147 572 T CB 1.473 70.385 68.868 0.074 0.000 0.931 572 T HN 0.135 nan 8.240 nan 0.000 0.541 573 T N 2.166 116.756 114.554 0.060 0.000 3.042 573 T HA 0.174 4.519 4.350 -0.007 0.000 0.245 573 T C 0.288 175.024 174.700 0.058 0.000 1.029 573 T CA 0.363 62.497 62.100 0.058 0.000 1.120 573 T CB 0.074 68.964 68.868 0.037 0.000 0.917 573 T HN 0.756 nan 8.240 nan 0.000 0.467 574 E N 0.926 121.158 120.200 0.054 0.000 2.222 574 E HA 0.499 4.844 4.350 -0.007 0.000 0.267 574 E C -1.771 174.870 176.600 0.069 0.000 0.884 574 E CA -0.715 55.719 56.400 0.057 0.000 0.764 574 E CB 2.472 32.198 29.700 0.043 0.000 1.169 574 E HN -0.025 nan 8.360 nan 0.000 0.413 575 L N 4.408 125.683 121.223 0.087 0.000 2.372 575 L HA 0.376 4.711 4.340 -0.007 0.000 0.273 575 L C -1.731 175.199 176.870 0.099 0.000 0.989 575 L CA -0.406 54.497 54.840 0.104 0.000 0.841 575 L CB 0.933 43.085 42.059 0.155 0.000 1.225 575 L HN 0.496 nan 8.230 nan 0.000 0.414 576 L N 6.791 128.065 121.223 0.085 0.000 2.264 576 L HA 0.409 4.745 4.340 -0.007 0.000 0.287 576 L C -0.011 176.910 176.870 0.084 0.000 1.039 576 L CA -0.227 54.660 54.840 0.080 0.000 0.829 576 L CB 0.975 43.075 42.059 0.068 0.000 1.211 576 L HN 0.606 nan 8.230 nan 0.000 0.427 577 L N 3.234 124.512 121.223 0.093 0.000 3.154 577 L HA 0.285 4.621 4.340 -0.007 0.000 0.266 577 L C 0.294 177.212 176.870 0.080 0.000 1.300 577 L CA -0.132 54.763 54.840 0.091 0.000 1.028 577 L CB -0.161 41.967 42.059 0.115 0.000 1.412 577 L HN 0.616 nan 8.230 nan 0.000 0.564 578 N N 0.532 119.274 118.700 0.071 0.000 2.453 578 N HA 0.027 4.763 4.740 -0.007 0.000 0.253 578 N C -0.393 175.151 175.510 0.055 0.000 1.252 578 N CA -0.337 52.751 53.050 0.063 0.000 0.917 578 N CB 0.290 38.812 38.487 0.057 0.000 1.117 578 N HN 0.178 nan 8.380 nan 0.000 0.442 579 D N 0.387 120.818 120.400 0.051 0.000 2.737 579 D HA -0.180 4.455 4.640 -0.007 0.000 0.238 579 D C -0.731 175.593 176.300 0.041 0.000 1.157 579 D CA 0.915 54.941 54.000 0.043 0.000 0.694 579 D CB -0.835 39.988 40.800 0.038 0.000 1.021 579 D HN 0.505 nan 8.370 nan 0.000 0.420 580 N N -0.033 118.693 118.700 0.044 0.000 3.002 580 N HA 0.321 5.056 4.740 -0.007 0.000 0.331 580 N C 0.453 175.985 175.510 0.036 0.000 1.384 580 N CA -0.476 52.598 53.050 0.041 0.000 0.780 580 N CB 0.897 39.413 38.487 0.048 0.000 1.492 580 N HN 0.038 nan 8.380 nan 0.000 0.608 581 E N 0.593 120.812 120.200 0.032 0.000 2.685 581 E HA 0.169 4.514 4.350 -0.007 0.000 0.208 581 E C 0.796 177.412 176.600 0.027 0.000 0.996 581 E CA -0.143 56.273 56.400 0.026 0.000 1.054 581 E CB 0.322 30.034 29.700 0.020 0.000 1.075 581 E HN 0.268 nan 8.360 nan 0.000 0.460 582 L N 0.556 121.801 121.223 0.036 0.000 2.011 582 L HA -0.309 4.027 4.340 -0.007 0.000 0.225 582 L C 2.004 178.892 176.870 0.029 0.000 1.084 582 L CA 2.718 57.581 54.840 0.038 0.000 0.791 582 L CB -0.847 41.248 42.059 0.059 0.000 0.898 582 L HN 0.514 nan 8.230 nan 0.000 0.440 583 G N -1.274 107.544 108.800 0.030 0.000 2.490 583 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.214 583 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.214 583 G C 0.482 175.395 174.900 0.022 0.000 1.151 583 G CA 0.307 45.419 45.100 0.020 0.000 0.684 583 G HN 0.655 nan 8.290 nan 0.000 0.518 584 R N -0.585 119.932 120.500 0.028 0.000 2.824 584 R HA 0.539 4.874 4.340 -0.007 0.000 0.267 584 R C -1.370 174.953 176.300 0.037 0.000 1.035 584 R CA -0.978 55.140 56.100 0.029 0.000 0.887 584 R CB 0.127 30.430 30.300 0.006 0.000 1.262 584 R HN 0.399 nan 8.270 nan 0.000 0.487 585 I N 2.706 123.306 120.570 0.051 0.000 2.452 585 I HA 0.138 4.304 4.170 -0.007 0.000 0.287 585 I C 0.267 176.378 176.117 -0.010 0.000 1.079 585 I CA -0.166 61.168 61.300 0.056 0.000 1.387 585 I CB 1.551 39.601 38.000 0.083 0.000 1.404 585 I HN 0.567 nan 8.210 nan 0.000 0.522 586 S N 3.792 119.474 115.700 -0.030 0.000 2.617 586 S HA 0.142 4.608 4.470 -0.007 0.000 0.269 586 S C 0.357 174.897 174.600 -0.100 0.000 1.292 586 S CA -0.567 57.594 58.200 -0.065 0.000 1.010 586 S CB 1.362 64.520 63.200 -0.070 0.000 0.944 586 S HN 0.671 nan 8.310 nan 0.000 0.536 587 S N 1.153 116.798 115.700 -0.092 0.000 2.790 587 S HA 0.228 4.693 4.470 -0.007 0.000 0.202 587 S C -0.094 174.452 174.600 -0.091 0.000 1.383 587 S CA -0.786 57.356 58.200 -0.098 0.000 1.026 587 S CB -0.580 62.573 63.200 -0.078 0.000 1.253 587 S HN 0.693 nan 8.310 nan 0.000 0.489 588 D N 1.576 121.905 120.400 -0.118 0.000 2.474 588 D HA 0.207 4.842 4.640 -0.007 0.000 0.213 588 D C 1.224 177.460 176.300 -0.106 0.000 1.120 588 D CA 0.495 54.432 54.000 -0.105 0.000 0.836 588 D CB -0.404 40.325 40.800 -0.119 0.000 1.019 588 D HN 0.626 nan 8.370 nan 0.000 0.507 589 G N 1.211 109.938 108.800 -0.122 0.000 2.160 589 G HA2 -0.318 3.637 3.960 -0.007 0.000 0.244 589 G HA3 -0.318 3.637 3.960 -0.007 0.000 0.244 589 G C 0.736 175.573 174.900 -0.105 0.000 1.022 589 G CA 0.530 45.583 45.100 -0.079 0.000 0.741 589 G HN 0.419 nan 8.290 nan 0.000 0.508 590 L N -0.606 120.460 121.223 -0.262 0.000 2.046 590 L HA 0.213 4.549 4.340 -0.007 0.000 0.208 590 L C 2.561 179.328 176.870 -0.171 0.000 1.077 590 L CA 2.535 57.203 54.840 -0.286 0.000 0.747 590 L CB -0.686 41.086 42.059 -0.479 0.000 0.896 590 L HN 0.339 nan 8.230 nan 0.000 0.432 591 F N 0.272 120.253 119.950 0.053 0.000 2.095 591 F HA -0.134 4.388 4.527 -0.009 0.000 0.298 591 F C 2.349 178.307 175.800 0.264 0.000 1.104 591 F CA 0.983 59.080 58.000 0.163 0.000 1.232 591 F CB -1.172 37.935 39.000 0.179 0.000 0.987 591 F HN 0.246 nan 8.300 nan 0.000 0.475 592 G N -0.608 108.398 108.800 0.343 0.000 2.807 592 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.207 592 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.207 592 G C 1.450 176.494 174.900 0.239 0.000 1.151 592 G CA 0.038 45.308 45.100 0.283 0.000 0.800 592 G HN 0.266 nan 8.290 nan 0.000 0.523 593 R N -0.674 119.926 120.500 0.168 0.000 2.437 593 R HA 0.327 4.662 4.340 -0.007 0.000 0.257 593 R C 0.005 176.308 176.300 0.006 0.000 0.927 593 R CA -0.186 55.952 56.100 0.065 0.000 1.078 593 R CB 0.204 30.514 30.300 0.016 0.000 1.161 593 R HN 0.219 nan 8.270 nan 0.000 0.529 594 L N 3.129 124.350 121.223 -0.003 0.000 2.371 594 L HA 0.372 4.707 4.340 -0.007 0.000 0.262 594 L C -1.683 174.866 176.870 -0.536 0.000 1.054 594 L CA -1.676 53.083 54.840 -0.135 0.000 0.924 594 L CB 1.771 43.827 42.059 -0.005 0.000 1.295 594 L HN -0.075 nan 8.230 nan 0.000 0.441 595 P HA -0.163 nan 4.420 nan 0.000 0.228 595 P C 0.645 177.446 177.300 -0.832 0.000 1.151 595 P CA 1.278 63.934 63.100 -0.740 0.000 0.770 595 P CB 0.203 31.569 31.700 -0.556 0.000 0.786 596 H N -1.674 117.179 119.070 -0.362 0.000 2.893 596 H HA 0.227 4.780 4.556 -0.004 0.000 0.270 596 H C 0.573 175.821 175.328 -0.134 0.000 1.095 596 H CA -0.762 55.164 56.048 -0.205 0.000 1.186 596 H CB 0.258 29.915 29.762 -0.176 0.000 1.562 596 H HN 0.107 nan 8.280 nan 0.000 0.536 597 L N 2.818 123.972 121.223 -0.114 0.000 2.418 597 L HA 0.003 4.339 4.340 -0.007 0.000 0.274 597 L C 1.295 178.234 176.870 0.116 0.000 1.135 597 L CA 0.221 55.084 54.840 0.038 0.000 0.870 597 L CB 0.616 42.735 42.059 0.101 0.000 1.154 597 L HN 0.050 nan 8.230 nan 0.000 0.462 598 V N 1.359 121.329 119.914 0.093 0.000 3.484 598 V HA 0.364 4.480 4.120 -0.007 0.000 0.252 598 V C 0.505 176.629 176.094 0.050 0.000 1.282 598 V CA -0.047 62.300 62.300 0.079 0.000 1.104 598 V CB -0.177 31.681 31.823 0.058 0.000 0.868 598 V HN 0.705 nan 8.190 nan 0.000 0.457 599 K N 0.879 121.309 120.400 0.050 0.000 2.397 599 K HA 0.615 4.930 4.320 -0.007 0.000 0.253 599 K C -2.146 174.481 176.600 0.045 0.000 0.932 599 K CA -0.792 55.514 56.287 0.032 0.000 0.795 599 K CB 2.377 34.894 32.500 0.028 0.000 1.159 599 K HN 0.295 nan 8.250 nan 0.000 0.424 600 L N 3.420 124.658 121.223 0.024 0.000 2.406 600 L HA 0.433 4.768 4.340 -0.007 0.000 0.272 600 L C -1.407 175.486 176.870 0.038 0.000 0.980 600 L CA -0.048 54.816 54.840 0.040 0.000 0.831 600 L CB 1.836 43.894 42.059 -0.003 0.000 1.253 600 L HN 0.657 nan 8.230 nan 0.000 0.406 601 E N 5.999 126.238 120.200 0.064 0.000 2.155 601 E HA 0.425 4.771 4.350 -0.007 0.000 0.264 601 E C -0.736 175.914 176.600 0.084 0.000 0.886 601 E CA -0.271 56.167 56.400 0.064 0.000 0.752 601 E CB 1.724 31.458 29.700 0.057 0.000 1.133 601 E HN 0.612 nan 8.360 nan 0.000 0.414 602 L N 3.406 124.680 121.223 0.086 0.000 3.186 602 L HA 0.267 4.602 4.340 -0.007 0.000 0.292 602 L C -0.254 176.668 176.870 0.087 0.000 1.303 602 L CA -0.250 54.649 54.840 0.099 0.000 0.940 602 L CB 0.183 42.317 42.059 0.125 0.000 1.358 602 L HN 0.191 nan 8.230 nan 0.000 0.581 603 K N 0.509 120.956 120.400 0.077 0.000 2.258 603 K HA 0.373 4.688 4.320 -0.007 0.000 0.264 603 K C 0.097 176.736 176.600 0.066 0.000 1.007 603 K CA -0.533 55.799 56.287 0.075 0.000 0.941 603 K CB 0.313 32.858 32.500 0.076 0.000 0.966 603 K HN 0.099 nan 8.250 nan 0.000 0.480 604 R N 1.790 122.327 120.500 0.061 0.000 2.939 604 R HA -0.260 4.076 4.340 -0.007 0.000 0.255 604 R C -0.356 175.971 176.300 0.046 0.000 0.882 604 R CA 0.143 56.272 56.100 0.049 0.000 0.658 604 R CB -1.418 28.910 30.300 0.048 0.000 1.447 604 R HN 0.646 nan 8.270 nan 0.000 0.506 605 N N 0.890 119.618 118.700 0.046 0.000 2.143 605 N HA 0.003 4.738 4.740 -0.007 0.000 0.229 605 N C -0.364 175.167 175.510 0.036 0.000 1.294 605 N CA 0.020 53.098 53.050 0.046 0.000 0.883 605 N CB 0.594 39.118 38.487 0.061 0.000 1.148 605 N HN 0.399 nan 8.380 nan 0.000 0.511 606 Q N 0.482 120.299 119.800 0.028 0.000 2.481 606 Q HA -0.171 4.164 4.340 -0.007 0.000 0.272 606 Q C -0.477 175.535 176.000 0.020 0.000 1.157 606 Q CA 0.612 56.425 55.803 0.018 0.000 0.935 606 Q CB -1.885 26.862 28.738 0.014 0.000 1.338 606 Q HN 0.419 nan 8.270 nan 0.000 0.494 607 L N 1.269 122.510 121.223 0.030 0.000 2.410 607 L HA 0.098 4.434 4.340 -0.007 0.000 0.273 607 L C 1.360 178.241 176.870 0.018 0.000 1.144 607 L CA 1.092 55.953 54.840 0.034 0.000 0.863 607 L CB 0.491 42.585 42.059 0.058 0.000 1.140 607 L HN 0.244 nan 8.230 nan 0.000 0.463 608 T N -1.019 113.540 114.554 0.009 0.000 3.355 608 T HA 0.581 4.927 4.350 -0.007 0.000 0.276 608 T C 0.158 174.851 174.700 -0.012 0.000 1.003 608 T CA -0.104 61.993 62.100 -0.006 0.000 0.943 608 T CB 0.410 69.271 68.868 -0.012 0.000 1.158 608 T HN 0.904 nan 8.240 nan 0.000 0.513 609 G N 0.919 109.717 108.800 -0.003 0.000 2.345 609 G HA2 0.389 4.345 3.960 -0.007 0.000 0.310 609 G HA3 0.389 4.345 3.960 -0.007 0.000 0.310 609 G C -1.967 172.930 174.900 -0.005 0.000 1.476 609 G CA -1.081 44.008 45.100 -0.018 0.000 0.978 609 G HN 0.446 nan 8.290 nan 0.000 0.656 610 I N 0.883 121.434 120.570 -0.032 0.000 2.512 610 I HA 0.285 4.451 4.170 -0.007 0.000 0.287 610 I C 0.294 176.373 176.117 -0.064 0.000 1.069 610 I CA -0.763 60.524 61.300 -0.022 0.000 1.056 610 I CB 2.044 40.052 38.000 0.013 0.000 1.229 610 I HN 0.503 nan 8.210 nan 0.000 0.429 611 E N 6.194 126.357 120.200 -0.061 0.000 2.437 611 E HA 0.088 4.434 4.350 -0.007 0.000 0.263 611 E C -2.258 174.290 176.600 -0.085 0.000 1.030 611 E CA -1.383 54.974 56.400 -0.072 0.000 0.934 611 E CB 0.169 29.829 29.700 -0.066 0.000 0.943 611 E HN 0.251 nan 8.360 nan 0.000 0.444 612 P HA -0.054 nan 4.420 nan 0.000 0.266 612 P C -0.596 176.662 177.300 -0.070 0.000 1.195 612 P CA 0.170 63.219 63.100 -0.086 0.000 0.768 612 P CB 0.385 32.036 31.700 -0.081 0.000 0.838 613 N N 0.277 118.942 118.700 -0.058 0.000 2.741 613 N HA -0.230 4.506 4.740 -0.007 0.000 0.250 613 N C 0.729 176.220 175.510 -0.033 0.000 1.115 613 N CA 1.144 54.176 53.050 -0.031 0.000 0.724 613 N CB -1.615 36.853 38.487 -0.032 0.000 1.090 613 N HN 0.537 nan 8.380 nan 0.000 0.558 614 A N -0.927 121.844 122.820 -0.083 0.000 2.067 614 A HA 0.178 4.494 4.320 -0.007 0.000 0.217 614 A C 1.151 178.587 177.584 -0.247 0.000 1.156 614 A CA 0.694 52.611 52.037 -0.199 0.000 0.683 614 A CB -0.127 18.675 19.000 -0.330 0.000 0.808 614 A HN 0.197 nan 8.150 nan 0.000 0.455 615 F N 0.037 120.068 119.950 0.135 0.000 2.772 615 F HA 0.320 4.842 4.527 -0.008 0.000 0.302 615 F C 0.454 176.311 175.800 0.095 0.000 1.136 615 F CA -0.770 57.313 58.000 0.137 0.000 1.322 615 F CB 0.139 39.192 39.000 0.088 0.000 0.967 615 F HN 0.097 nan 8.300 nan 0.000 0.513 616 E N 0.336 120.645 120.200 0.182 0.000 2.344 616 E HA 0.428 4.773 4.350 -0.007 0.000 0.270 616 E C 1.210 177.884 176.600 0.123 0.000 1.021 616 E CA 0.867 57.347 56.400 0.133 0.000 0.887 616 E CB 0.570 30.315 29.700 0.074 0.000 0.997 616 E HN 0.440 nan 8.360 nan 0.000 0.429 617 G N 3.005 111.872 108.800 0.111 0.000 2.176 617 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.253 617 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.253 617 G C 0.428 175.334 174.900 0.010 0.000 0.979 617 G CA 0.205 45.356 45.100 0.085 0.000 0.641 617 G HN 0.890 nan 8.290 nan 0.000 0.530 618 A N 0.998 123.787 122.820 -0.051 0.000 3.293 618 A HA 0.700 5.015 4.320 -0.007 0.000 0.282 618 A C 1.638 178.895 177.584 -0.545 0.000 1.394 618 A CA 1.210 52.969 52.037 -0.463 0.000 1.118 618 A CB -0.370 18.636 19.000 0.010 0.000 1.133 618 A HN 1.484 nan 8.150 nan 0.000 0.627 619 S N -0.042 115.411 115.700 -0.413 0.000 2.603 619 S HA -0.120 4.345 4.470 -0.007 0.000 0.229 619 S C 1.446 175.882 174.600 -0.272 0.000 0.972 619 S CA 0.808 58.835 58.200 -0.288 0.000 0.935 619 S CB -0.816 62.313 63.200 -0.119 0.000 0.769 619 S HN 0.849 nan 8.310 nan 0.000 0.536 620 H N 1.135 120.191 119.070 -0.023 0.000 2.384 620 H HA 0.295 4.848 4.556 -0.005 0.000 0.300 620 H C 0.887 176.199 175.328 -0.027 0.000 1.057 620 H CA -0.154 55.878 56.048 -0.026 0.000 1.370 620 H CB -0.663 29.092 29.762 -0.011 0.000 1.417 620 H HN 0.380 nan 8.280 nan 0.000 0.527 621 I N 2.606 123.227 120.570 0.085 0.000 2.845 621 I HA -0.176 3.990 4.170 -0.007 0.000 0.296 621 I C 0.911 177.007 176.117 -0.036 0.000 1.216 621 I CA 0.920 62.251 61.300 0.050 0.000 1.438 621 I CB 0.621 38.614 38.000 -0.012 0.000 1.342 621 I HN 0.391 nan 8.210 nan 0.000 0.577 622 Q N 3.932 123.717 119.800 -0.024 0.000 2.210 622 Q HA 0.195 4.530 4.340 -0.007 0.000 0.252 622 Q C -0.025 175.942 176.000 -0.054 0.000 0.811 622 Q CA 0.003 55.780 55.803 -0.044 0.000 0.953 622 Q CB 1.285 30.010 28.738 -0.022 0.000 1.136 622 Q HN 0.677 nan 8.270 nan 0.000 0.491 623 E N 1.133 121.303 120.200 -0.050 0.000 2.260 623 E HA 0.417 4.763 4.350 -0.007 0.000 0.266 623 E C -1.960 174.600 176.600 -0.067 0.000 0.887 623 E CA -0.653 55.716 56.400 -0.052 0.000 0.777 623 E CB 1.591 31.276 29.700 -0.025 0.000 1.205 623 E HN -0.067 nan 8.360 nan 0.000 0.414 624 L N 4.168 125.337 121.223 -0.090 0.000 2.372 624 L HA 0.364 4.700 4.340 -0.007 0.000 0.273 624 L C -1.357 175.488 176.870 -0.042 0.000 0.989 624 L CA -0.444 54.339 54.840 -0.096 0.000 0.841 624 L CB 1.621 43.562 42.059 -0.197 0.000 1.225 624 L HN 0.544 nan 8.230 nan 0.000 0.414 625 Q N 6.267 126.066 119.800 -0.002 0.000 2.421 625 Q HA 0.377 4.713 4.340 -0.007 0.000 0.242 625 Q C -0.061 175.974 176.000 0.058 0.000 1.024 625 Q CA 0.153 55.975 55.803 0.032 0.000 0.891 625 Q CB 1.472 30.233 28.738 0.039 0.000 1.222 625 Q HN 0.726 nan 8.270 nan 0.000 0.483 626 L N 0.865 122.132 121.223 0.073 0.000 3.014 626 L HA 0.296 4.632 4.340 -0.007 0.000 0.263 626 L C 1.012 177.943 176.870 0.101 0.000 1.207 626 L CA -0.447 54.451 54.840 0.097 0.000 1.017 626 L CB 0.788 42.921 42.059 0.123 0.000 1.360 626 L HN 0.511 nan 8.230 nan 0.000 0.560 627 G N 0.039 108.908 108.800 0.116 0.000 2.491 627 G HA2 0.190 4.146 3.960 -0.007 0.000 0.238 627 G HA3 0.190 4.146 3.960 -0.007 0.000 0.238 627 G C 0.195 175.155 174.900 0.099 0.000 1.277 627 G CA -0.043 45.144 45.100 0.146 0.000 0.851 627 G HN 0.534 nan 8.290 nan 0.000 0.573 628 E N 0.376 120.601 120.200 0.042 0.000 2.287 628 E HA -0.165 4.181 4.350 -0.007 0.000 0.229 628 E C 0.019 176.625 176.600 0.009 0.000 1.194 628 E CA 0.413 56.817 56.400 0.007 0.000 0.704 628 E CB -1.294 28.439 29.700 0.055 0.000 1.216 628 E HN 0.547 nan 8.360 nan 0.000 0.381 629 N N 0.100 118.799 118.700 -0.002 0.000 3.100 629 N HA 0.375 5.111 4.740 -0.007 0.000 0.344 629 N C -0.119 175.381 175.510 -0.015 0.000 1.413 629 N CA -0.692 52.363 53.050 0.008 0.000 0.752 629 N CB 0.909 39.417 38.487 0.035 0.000 1.519 629 N HN -0.010 nan 8.380 nan 0.000 0.620 630 K N 0.900 121.294 120.400 -0.009 0.000 3.205 630 K HA 0.472 4.788 4.320 -0.007 0.000 0.202 630 K C -0.561 176.024 176.600 -0.025 0.000 1.160 630 K CA -0.078 56.194 56.287 -0.024 0.000 0.995 630 K CB 0.209 32.698 32.500 -0.019 0.000 1.041 630 K HN 0.355 nan 8.250 nan 0.000 0.507 631 I N 1.263 121.819 120.570 -0.022 0.000 2.365 631 I HA 0.095 4.261 4.170 -0.007 0.000 0.291 631 I C 0.984 177.071 176.117 -0.050 0.000 1.004 631 I CA -0.092 61.195 61.300 -0.021 0.000 1.311 631 I CB 1.238 39.245 38.000 0.012 0.000 1.401 631 I HN 0.212 nan 8.210 nan 0.000 0.491 632 K N 4.000 124.367 120.400 -0.055 0.000 2.350 632 K HA 0.233 4.549 4.320 -0.007 0.000 0.196 632 K C -0.060 176.497 176.600 -0.071 0.000 1.084 632 K CA 0.300 56.544 56.287 -0.072 0.000 0.967 632 K CB 0.573 33.036 32.500 -0.062 0.000 0.950 632 K HN 0.575 nan 8.250 nan 0.000 0.512 633 E N 0.661 120.824 120.200 -0.062 0.000 2.336 633 E HA 0.450 4.795 4.350 -0.007 0.000 0.267 633 E C -0.977 175.579 176.600 -0.074 0.000 0.906 633 E CA -0.664 55.698 56.400 -0.062 0.000 0.781 633 E CB 2.714 32.373 29.700 -0.068 0.000 1.261 633 E HN -0.049 nan 8.360 nan 0.000 0.436 634 I N 2.023 122.541 120.570 -0.087 0.000 2.448 634 I HA 0.183 4.348 4.170 -0.007 0.000 0.281 634 I C -0.259 175.734 176.117 -0.207 0.000 1.027 634 I CA -0.361 60.848 61.300 -0.152 0.000 1.111 634 I CB 1.615 39.541 38.000 -0.123 0.000 1.236 634 I HN 0.423 nan 8.210 nan 0.000 0.452 635 S N 3.704 119.257 115.700 -0.246 0.000 2.626 635 S HA 0.091 4.556 4.470 -0.007 0.000 0.257 635 S C 0.943 175.371 174.600 -0.286 0.000 1.288 635 S CA -0.517 57.545 58.200 -0.231 0.000 0.980 635 S CB 0.519 63.593 63.200 -0.211 0.000 0.975 635 S HN 0.807 nan 8.310 nan 0.000 0.577 636 N N -0.647 117.910 118.700 -0.239 0.000 2.254 636 N HA 0.141 4.877 4.740 -0.007 0.000 0.190 636 N C 0.079 175.459 175.510 -0.218 0.000 1.107 636 N CA 0.038 52.948 53.050 -0.234 0.000 0.869 636 N CB 0.061 38.422 38.487 -0.211 0.000 0.983 636 N HN 0.170 nan 8.380 nan 0.000 0.487 637 K N -0.134 120.138 120.400 -0.214 0.000 2.593 637 K HA 0.370 4.685 4.320 -0.007 0.000 0.208 637 K C 0.617 177.099 176.600 -0.197 0.000 1.051 637 K CA -0.083 56.088 56.287 -0.193 0.000 1.111 637 K CB 0.076 32.488 32.500 -0.147 0.000 0.849 637 K HN 0.220 nan 8.250 nan 0.000 0.479 638 M N -1.271 118.154 119.600 -0.293 0.000 2.552 638 M HA 0.228 4.703 4.480 -0.007 0.000 0.264 638 M C -0.004 176.087 176.300 -0.349 0.000 1.159 638 M CA 1.223 56.273 55.300 -0.417 0.000 1.176 638 M CB 0.506 32.664 32.600 -0.737 0.000 1.327 638 M HN 0.152 nan 8.290 nan 0.000 0.481 639 F N 0.140 120.097 119.950 0.011 0.000 2.668 639 F HA 0.299 4.822 4.527 -0.008 0.000 0.301 639 F C 0.209 176.025 175.800 0.026 0.000 1.106 639 F CA -0.658 57.358 58.000 0.027 0.000 1.289 639 F CB 0.413 39.416 39.000 0.006 0.000 1.006 639 F HN -0.006 nan 8.300 nan 0.000 0.535 640 L N 1.345 122.585 121.223 0.029 0.000 2.562 640 L HA 0.353 4.688 4.340 -0.007 0.000 0.271 640 L C 1.046 177.978 176.870 0.104 0.000 1.167 640 L CA 0.963 55.659 54.840 -0.241 0.000 0.917 640 L CB 0.199 41.998 42.059 -0.433 0.000 1.187 640 L HN 0.507 nan 8.230 nan 0.000 0.482 641 G N 3.810 112.839 108.800 0.383 0.000 2.380 641 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.197 641 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.197 641 G C 0.234 175.326 174.900 0.320 0.000 1.001 641 G CA -0.038 45.276 45.100 0.356 0.000 0.668 641 G HN 0.511 nan 8.290 nan 0.000 0.483 642 L N 3.901 125.275 121.223 0.251 0.000 2.873 642 L HA 0.299 4.635 4.340 -0.007 0.000 0.236 642 L C 1.834 178.756 176.870 0.087 0.000 1.375 642 L CA -0.192 54.695 54.840 0.078 0.000 1.239 642 L CB -0.469 41.567 42.059 -0.037 0.000 1.603 642 L HN 0.506 nan 8.230 nan 0.000 0.430 643 H N -1.274 117.831 119.070 0.058 0.000 2.556 643 H HA 0.048 4.600 4.556 -0.007 0.000 0.268 643 H C 0.851 176.186 175.328 0.012 0.000 0.996 643 H CA 0.176 56.242 56.048 0.031 0.000 1.157 643 H CB 0.409 30.167 29.762 -0.007 0.000 1.355 643 H HN 0.447 nan 8.280 nan 0.000 0.597 644 Q N 0.571 120.171 119.800 -0.332 0.000 2.246 644 Q HA 0.158 4.493 4.340 -0.007 0.000 0.222 644 Q C 0.338 176.264 176.000 -0.123 0.000 0.851 644 Q CA -0.470 55.190 55.803 -0.239 0.000 0.945 644 Q CB 0.468 29.030 28.738 -0.293 0.000 1.122 644 Q HN 0.299 nan 8.270 nan 0.000 0.508 645 L N 2.028 123.186 121.223 -0.108 0.000 2.540 645 L HA -0.061 4.275 4.340 -0.007 0.000 0.276 645 L C 0.964 177.796 176.870 -0.064 0.000 1.212 645 L CA 1.051 55.835 54.840 -0.093 0.000 0.893 645 L CB 0.517 42.504 42.059 -0.120 0.000 1.138 645 L HN -0.037 nan 8.230 nan 0.000 0.491 646 K N 2.098 122.462 120.400 -0.060 0.000 2.350 646 K HA 0.209 4.525 4.320 -0.007 0.000 0.196 646 K C -0.085 176.484 176.600 -0.052 0.000 1.084 646 K CA 0.345 56.604 56.287 -0.046 0.000 0.967 646 K CB 0.412 32.889 32.500 -0.038 0.000 0.950 646 K HN 0.620 nan 8.250 nan 0.000 0.512 647 T N 1.874 116.391 114.554 -0.063 0.000 2.848 647 T HA 0.454 4.799 4.350 -0.007 0.000 0.285 647 T C -1.521 173.126 174.700 -0.088 0.000 0.995 647 T CA -0.596 61.466 62.100 -0.063 0.000 0.970 647 T CB 1.808 70.649 68.868 -0.046 0.000 0.976 647 T HN -0.096 nan 8.240 nan 0.000 0.441 648 L N 3.817 124.987 121.223 -0.087 0.000 2.404 648 L HA 0.591 4.927 4.340 -0.007 0.000 0.272 648 L C -1.089 175.756 176.870 -0.041 0.000 0.980 648 L CA -0.513 54.261 54.840 -0.111 0.000 0.836 648 L CB 1.570 43.511 42.059 -0.197 0.000 1.238 648 L HN 0.472 nan 8.230 nan 0.000 0.408 649 N N 5.233 123.930 118.700 -0.006 0.000 2.469 649 N HA 0.374 5.110 4.740 -0.007 0.000 0.253 649 N C -0.257 175.313 175.510 0.100 0.000 0.970 649 N CA -0.178 52.907 53.050 0.058 0.000 0.940 649 N CB 1.298 39.822 38.487 0.063 0.000 1.128 649 N HN 0.797 nan 8.380 nan 0.000 0.503 650 L N 3.327 124.633 121.223 0.139 0.000 2.959 650 L HA 0.215 4.551 4.340 -0.007 0.000 0.259 650 L C 0.143 177.095 176.870 0.137 0.000 1.185 650 L CA -0.608 54.321 54.840 0.147 0.000 0.998 650 L CB -0.225 41.945 42.059 0.186 0.000 1.337 650 L HN 0.511 nan 8.230 nan 0.000 0.555 651 Y N 2.109 122.447 120.300 0.064 0.000 2.993 651 Y HA -0.205 4.340 4.550 -0.008 0.000 0.340 651 Y C 0.950 176.873 175.900 0.038 0.000 1.273 651 Y CA 0.488 58.620 58.100 0.054 0.000 1.545 651 Y CB 0.021 38.506 38.460 0.042 0.000 1.275 651 Y HN 0.311 nan 8.280 nan 0.000 0.617 652 D N 3.210 123.036 120.400 -0.957 0.000 2.740 652 D HA -0.280 4.355 4.640 -0.007 0.000 0.231 652 D C -0.679 175.425 176.300 -0.326 0.000 1.194 652 D CA 1.138 54.683 54.000 -0.759 0.000 0.673 652 D CB -0.836 39.348 40.800 -1.027 0.000 0.995 652 D HN 0.701 nan 8.370 nan 0.000 0.411 653 N N -0.158 118.412 118.700 -0.216 0.000 3.040 653 N HA 0.372 5.108 4.740 -0.007 0.000 0.339 653 N C 0.181 175.600 175.510 -0.152 0.000 1.387 653 N CA -0.346 52.627 53.050 -0.128 0.000 0.745 653 N CB 0.560 39.008 38.487 -0.066 0.000 1.237 653 N HN 0.239 nan 8.380 nan 0.000 0.565 654 Q N 0.575 120.296 119.800 -0.133 0.000 2.115 654 Q HA 0.403 4.738 4.340 -0.007 0.000 0.249 654 Q C -0.631 175.258 176.000 -0.185 0.000 0.830 654 Q CA -0.176 55.538 55.803 -0.148 0.000 1.104 654 Q CB 0.675 29.353 28.738 -0.100 0.000 1.207 654 Q HN 0.461 nan 8.270 nan 0.000 0.464 655 I N 1.676 122.097 120.570 -0.249 0.000 2.668 655 I HA -0.112 4.054 4.170 -0.007 0.000 0.285 655 I C 1.253 177.096 176.117 -0.457 0.000 1.168 655 I CA 0.644 61.762 61.300 -0.302 0.000 1.424 655 I CB 0.735 38.555 38.000 -0.301 0.000 1.377 655 I HN 0.229 nan 8.210 nan 0.000 0.560 656 S N 4.115 119.681 115.700 -0.224 0.000 2.593 656 S HA 0.155 4.621 4.470 -0.007 0.000 0.235 656 S C 0.290 174.928 174.600 0.063 0.000 1.059 656 S CA -0.320 57.810 58.200 -0.117 0.000 0.953 656 S CB 0.246 63.407 63.200 -0.066 0.000 0.897 656 S HN 0.769 nan 8.310 nan 0.000 0.507 657 c N 0.300 118.931 118.600 0.052 0.000 2.898 657 c HA 0.949 5.514 4.570 -0.007 0.000 0.304 657 c C -1.029 173.110 174.090 0.082 0.000 1.237 657 c CA -0.853 55.538 56.329 0.103 0.000 1.529 657 c CB 1.171 43.703 42.510 0.037 0.000 2.021 657 c HN 0.210 nan 8.230 nan 0.000 0.474 658 V N 3.401 123.382 119.914 0.111 0.000 2.488 658 V HA 0.375 4.491 4.120 -0.007 0.000 0.293 658 V C 0.059 176.355 176.094 0.337 0.000 1.027 658 V CA -0.292 62.060 62.300 0.087 0.000 0.862 658 V CB 1.446 33.137 31.823 -0.220 0.000 1.008 658 V HN 1.088 nan 8.190 nan 0.000 0.428 659 M N 6.606 126.259 119.600 0.089 0.000 2.248 659 M HA 0.238 4.713 4.480 -0.007 0.000 0.345 659 M C -2.299 173.804 176.300 -0.328 0.000 1.243 659 M CA -0.958 54.312 55.300 -0.051 0.000 1.090 659 M CB 1.155 33.672 32.600 -0.138 0.000 1.683 659 M HN 0.338 nan 8.290 nan 0.000 0.450 660 P HA 0.076 nan 4.420 nan 0.000 0.265 660 P C 0.140 176.928 177.300 -0.853 0.000 1.193 660 P CA 0.906 63.077 63.100 -1.548 0.000 0.765 660 P CB 0.508 31.539 31.700 -1.115 0.000 0.823 661 G N 2.140 110.450 108.800 -0.817 0.000 2.148 661 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.254 661 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.254 661 G C 1.288 176.045 174.900 -0.239 0.000 0.981 661 G CA 0.470 45.359 45.100 -0.352 0.000 0.670 661 G HN 0.459 nan 8.290 nan 0.000 0.528 662 S N -0.911 114.599 115.700 -0.316 0.000 2.406 662 S HA 0.193 4.659 4.470 -0.007 0.000 0.228 662 S C 1.534 175.974 174.600 -0.265 0.000 1.020 662 S CA 1.240 59.241 58.200 -0.331 0.000 0.965 662 S CB -0.182 62.719 63.200 -0.499 0.000 0.798 662 S HN 0.504 nan 8.310 nan 0.000 0.488 663 F N 1.238 121.159 119.950 -0.047 0.000 2.678 663 F HA 0.187 4.710 4.527 -0.008 0.000 0.305 663 F C 1.929 177.772 175.800 0.071 0.000 1.090 663 F CA -0.318 57.647 58.000 -0.059 0.000 1.272 663 F CB 0.102 38.815 39.000 -0.479 0.000 1.060 663 F HN 0.217 nan 8.300 nan 0.000 0.576 664 E N -0.561 119.766 120.200 0.212 0.000 2.150 664 E HA -0.252 4.093 4.350 -0.007 0.000 0.193 664 E C 1.261 178.013 176.600 0.252 0.000 0.985 664 E CA 1.546 58.105 56.400 0.265 0.000 0.814 664 E CB -0.569 29.231 29.700 0.168 0.000 0.752 664 E HN 0.418 nan 8.360 nan 0.000 0.466 665 H N 0.160 119.322 119.070 0.154 0.000 2.567 665 H HA 0.137 4.688 4.556 -0.008 0.000 0.276 665 H C 0.005 175.446 175.328 0.188 0.000 1.016 665 H CA 0.625 56.760 56.048 0.145 0.000 1.186 665 H CB 0.070 29.910 29.762 0.130 0.000 1.351 665 H HN 0.115 nan 8.280 nan 0.000 0.605 666 L N 0.716 122.116 121.223 0.295 0.000 2.494 666 L HA 0.203 4.538 4.340 -0.007 0.000 0.251 666 L C 0.763 177.753 176.870 0.200 0.000 1.119 666 L CA -0.188 54.795 54.840 0.239 0.000 1.026 666 L CB 0.512 42.717 42.059 0.244 0.000 1.370 666 L HN 0.319 nan 8.230 nan 0.000 0.426 667 N N 0.124 118.921 118.700 0.161 0.000 2.094 667 N HA -0.177 4.558 4.740 -0.007 0.000 0.191 667 N C 1.288 176.848 175.510 0.084 0.000 1.023 667 N CA 1.439 54.561 53.050 0.120 0.000 0.857 667 N CB 0.065 38.620 38.487 0.113 0.000 1.013 667 N HN 0.423 nan 8.380 nan 0.000 0.426 668 S N 0.465 116.203 115.700 0.064 0.000 2.593 668 S HA 0.100 4.565 4.470 -0.007 0.000 0.217 668 S C 0.400 175.004 174.600 0.007 0.000 0.966 668 S CA -0.332 57.881 58.200 0.022 0.000 0.914 668 S CB -0.011 63.186 63.200 -0.004 0.000 0.776 668 S HN 0.184 nan 8.310 nan 0.000 0.523 669 L N 3.537 124.776 121.223 0.027 0.000 2.601 669 L HA -0.008 4.328 4.340 -0.007 0.000 0.277 669 L C 1.338 178.191 176.870 -0.028 0.000 1.219 669 L CA 1.010 55.852 54.840 0.004 0.000 0.915 669 L CB 0.478 42.565 42.059 0.047 0.000 1.160 669 L HN 0.275 nan 8.230 nan 0.000 0.494 670 T N -1.256 113.273 114.554 -0.043 0.000 2.986 670 T HA 0.224 4.570 4.350 -0.007 0.000 0.264 670 T C 0.484 175.148 174.700 -0.060 0.000 0.964 670 T CA 0.284 62.350 62.100 -0.055 0.000 0.895 670 T CB 0.141 68.981 68.868 -0.046 0.000 1.163 670 T HN 0.482 nan 8.240 nan 0.000 0.517 671 S N 0.720 116.388 115.700 -0.055 0.000 2.672 671 S HA 0.714 5.180 4.470 -0.007 0.000 0.291 671 S C -1.830 172.739 174.600 -0.051 0.000 1.145 671 S CA -0.725 57.444 58.200 -0.050 0.000 1.013 671 S CB 1.333 64.509 63.200 -0.041 0.000 1.017 671 S HN 0.387 nan 8.310 nan 0.000 0.487 672 L N 5.489 126.684 121.223 -0.046 0.000 2.406 672 L HA 0.608 4.944 4.340 -0.007 0.000 0.270 672 L C -0.942 175.937 176.870 0.014 0.000 0.982 672 L CA -0.260 54.557 54.840 -0.038 0.000 0.843 672 L CB 1.670 43.687 42.059 -0.070 0.000 1.225 672 L HN 0.708 nan 8.230 nan 0.000 0.412 673 N N 5.427 124.156 118.700 0.048 0.000 2.426 673 N HA 0.374 5.110 4.740 -0.007 0.000 0.257 673 N C -0.389 175.230 175.510 0.181 0.000 1.002 673 N CA -0.120 52.994 53.050 0.107 0.000 0.942 673 N CB 1.167 39.718 38.487 0.107 0.000 1.112 673 N HN 0.777 nan 8.380 nan 0.000 0.499 674 L N 2.015 123.375 121.223 0.228 0.000 3.267 674 L HA 0.405 4.741 4.340 -0.007 0.000 0.289 674 L C 0.657 177.734 176.870 0.346 0.000 1.260 674 L CA -0.318 54.721 54.840 0.332 0.000 1.034 674 L CB 0.464 42.792 42.059 0.448 0.000 1.413 674 L HN 0.419 nan 8.230 nan 0.000 0.594 675 A N -0.778 122.232 122.820 0.317 0.000 2.366 675 A HA 0.410 4.726 4.320 -0.007 0.000 0.249 675 A C 1.212 178.910 177.584 0.190 0.000 1.084 675 A CA 0.499 52.725 52.037 0.315 0.000 0.794 675 A CB 0.314 19.541 19.000 0.379 0.000 1.034 675 A HN 0.302 nan 8.150 nan 0.000 0.491 676 S N 0.156 115.924 115.700 0.114 0.000 3.635 676 S HA -0.123 4.342 4.470 -0.007 0.000 0.328 676 S C -0.138 174.383 174.600 -0.131 0.000 1.135 676 S CA 0.977 59.143 58.200 -0.057 0.000 0.942 676 S CB -1.596 61.430 63.200 -0.291 0.000 0.930 676 S HN 0.789 nan 8.310 nan 0.000 0.512 677 N N 1.647 120.294 118.700 -0.087 0.000 2.407 677 N HA 0.304 5.039 4.740 -0.007 0.000 0.277 677 N C -2.713 172.613 175.510 -0.306 0.000 0.995 677 N CA -1.405 51.466 53.050 -0.297 0.000 0.903 677 N CB 1.839 40.005 38.487 -0.536 0.000 1.218 677 N HN 0.045 nan 8.380 nan 0.000 0.487 678 P HA 0.128 nan 4.420 nan 0.000 0.249 678 P C -0.601 176.610 177.300 -0.149 0.000 1.737 678 P CA -0.067 62.953 63.100 -0.133 0.000 1.128 678 P CB -0.855 30.784 31.700 -0.101 0.000 1.942 679 F N 1.856 121.833 119.950 0.046 0.000 2.495 679 F HA 0.118 4.640 4.527 -0.008 0.000 0.365 679 F C 1.555 177.393 175.800 0.063 0.000 1.090 679 F CA -0.076 57.961 58.000 0.062 0.000 1.235 679 F CB 0.378 39.444 39.000 0.109 0.000 1.119 679 F HN 0.178 nan 8.300 nan 0.000 0.562 680 N N 3.838 122.683 118.700 0.241 0.000 2.469 680 N HA 0.114 4.849 4.740 -0.007 0.000 0.239 680 N C -1.216 174.426 175.510 0.219 0.000 1.053 680 N CA -0.240 52.912 53.050 0.170 0.000 0.937 680 N CB 0.641 39.197 38.487 0.115 0.000 1.163 680 N HN 0.561 nan 8.380 nan 0.000 0.509 681 c N 4.551 123.256 118.600 0.175 0.000 2.400 681 c HA 0.224 4.789 4.570 -0.007 0.000 0.457 681 c C 0.649 174.816 174.090 0.128 0.000 1.020 681 c CA -0.837 55.591 56.329 0.165 0.000 1.258 681 c CB -2.424 40.066 42.510 -0.034 0.000 1.532 681 c HN 0.705 nan 8.230 nan 0.000 0.537 682 N N 0.036 118.882 118.700 0.245 0.000 3.294 682 N HA 0.272 5.008 4.740 -0.007 0.000 0.355 682 N C 1.089 176.772 175.510 0.288 0.000 1.497 682 N CA -0.480 52.701 53.050 0.219 0.000 0.707 682 N CB -0.340 38.270 38.487 0.204 0.000 1.732 682 N HN 0.333 nan 8.380 nan 0.000 0.640 683 c N -2.329 116.387 118.600 0.194 0.000 2.410 683 c HA -0.019 4.547 4.570 -0.007 0.000 0.281 683 c C 1.931 176.094 174.090 0.121 0.000 1.318 683 c CA 0.520 56.923 56.329 0.125 0.000 1.776 683 c CB -1.737 40.770 42.510 -0.004 0.000 1.942 683 c HN 0.580 nan 8.230 nan 0.000 0.508 684 H N -0.456 118.740 119.070 0.210 0.000 2.495 684 H HA 0.095 4.647 4.556 -0.007 0.000 0.287 684 H C 1.523 177.046 175.328 0.324 0.000 1.033 684 H CA 1.373 57.566 56.048 0.242 0.000 1.307 684 H CB 0.135 30.010 29.762 0.188 0.000 1.401 684 H HN 0.475 nan 8.280 nan 0.000 0.555 685 L N 0.325 121.759 121.223 0.350 0.000 2.910 685 L HA 0.345 4.681 4.340 -0.007 0.000 0.252 685 L C 1.886 178.694 176.870 -0.105 0.000 1.195 685 L CA 0.099 55.021 54.840 0.136 0.000 1.003 685 L CB -0.052 42.141 42.059 0.222 0.000 1.328 685 L HN 0.003 nan 8.230 nan 0.000 0.540 686 A N 0.279 123.106 122.820 0.012 0.000 1.930 686 A HA -0.162 4.153 4.320 -0.007 0.000 0.217 686 A C 1.983 179.419 177.584 -0.247 0.000 1.175 686 A CA 1.671 53.580 52.037 -0.215 0.000 0.627 686 A CB -0.826 18.223 19.000 0.082 0.000 0.815 686 A HN 0.736 nan 8.150 nan 0.000 0.443 687 W N -1.240 120.055 121.300 -0.008 0.000 2.355 687 W HA -0.199 4.457 4.660 -0.008 0.000 0.309 687 W C 1.759 178.323 176.519 0.076 0.000 1.206 687 W CA 1.180 58.539 57.345 0.023 0.000 1.284 687 W CB -1.315 28.186 29.460 0.068 0.000 1.145 687 W HN 0.309 nan 8.180 nan 0.000 0.502 688 F N 2.939 121.817 119.950 -1.786 0.000 2.161 688 F HA -0.065 4.458 4.527 -0.008 0.000 0.300 688 F C 2.670 178.109 175.800 -0.602 0.000 1.089 688 F CA 2.496 59.511 58.000 -1.642 0.000 1.282 688 F CB -0.940 37.051 39.000 -1.681 0.000 1.010 688 F HN -0.038 nan 8.300 nan 0.000 0.485 689 A N 0.393 122.796 122.820 -0.694 0.000 1.859 689 A HA -0.216 4.100 4.320 -0.007 0.000 0.217 689 A C 2.015 179.319 177.584 -0.466 0.000 1.198 689 A CA 1.927 53.579 52.037 -0.641 0.000 0.629 689 A CB -0.886 17.470 19.000 -1.074 0.000 0.830 689 A HN 0.448 nan 8.150 nan 0.000 0.446 690 E N -1.627 118.349 120.200 -0.373 0.000 2.472 690 E HA -0.184 4.161 4.350 -0.007 0.000 0.200 690 E C 1.469 177.974 176.600 -0.158 0.000 1.046 690 E CA 0.785 57.043 56.400 -0.238 0.000 0.871 690 E CB -0.339 29.231 29.700 -0.217 0.000 0.806 690 E HN 0.929 nan 8.360 nan 0.000 0.533 691 W N 0.917 122.006 121.300 -0.351 0.000 2.576 691 W HA 0.095 4.750 4.660 -0.008 0.000 0.275 691 W C 1.664 177.984 176.519 -0.332 0.000 1.241 691 W CA 0.468 57.666 57.345 -0.245 0.000 1.328 691 W CB -0.061 29.315 29.460 -0.140 0.000 1.092 691 W HN -0.056 nan 8.180 nan 0.000 0.586 692 L N 0.985 121.891 121.223 -0.528 0.000 2.044 692 L HA -0.126 4.210 4.340 -0.007 0.000 0.205 692 L C 2.691 179.269 176.870 -0.487 0.000 1.075 692 L CA 1.829 56.302 54.840 -0.612 0.000 0.747 692 L CB -0.934 40.817 42.059 -0.514 0.000 0.903 692 L HN -0.023 nan 8.230 nan 0.000 0.435 693 R N -0.267 120.019 120.500 -0.357 0.000 2.285 693 R HA -0.110 4.226 4.340 -0.007 0.000 0.213 693 R C 2.067 178.207 176.300 -0.266 0.000 1.068 693 R CA 0.745 56.691 56.100 -0.258 0.000 1.004 693 R CB -0.151 30.040 30.300 -0.182 0.000 0.873 693 R HN 0.141 nan 8.270 nan 0.000 0.467 694 K N 1.652 121.843 120.400 -0.350 0.000 2.057 694 K HA 0.042 4.358 4.320 -0.007 0.000 0.209 694 K C 1.602 177.982 176.600 -0.367 0.000 1.028 694 K CA 0.900 56.999 56.287 -0.313 0.000 0.950 694 K CB -0.156 32.164 32.500 -0.300 0.000 0.784 694 K HN -0.036 nan 8.250 nan 0.000 0.448 695 K N 1.313 121.365 120.400 -0.579 0.000 2.242 695 K HA -0.088 4.228 4.320 -0.007 0.000 0.206 695 K C -0.180 176.197 176.600 -0.371 0.000 1.045 695 K CA 0.842 56.811 56.287 -0.531 0.000 0.930 695 K CB -0.434 31.541 32.500 -0.876 0.000 0.726 695 K HN 0.355 nan 8.250 nan 0.000 0.462 696 S N -0.208 115.272 115.700 -0.367 0.000 3.471 696 S HA -0.149 4.317 4.470 -0.007 0.000 0.577 696 S C -0.179 174.287 174.600 -0.222 0.000 0.626 696 S CA 0.212 58.262 58.200 -0.251 0.000 1.399 696 S CB -1.095 61.995 63.200 -0.182 0.000 0.984 696 S HN 0.265 nan 8.310 nan 0.000 0.905 697 L N 2.090 123.184 121.223 -0.215 0.000 2.205 697 L HA 0.568 4.904 4.340 -0.007 0.000 0.242 697 L C 1.105 177.902 176.870 -0.122 0.000 1.115 697 L CA -1.322 53.419 54.840 -0.165 0.000 0.987 697 L CB 0.407 42.355 42.059 -0.186 0.000 1.568 697 L HN 0.306 nan 8.230 nan 0.000 0.450 698 N N 0.811 119.456 118.700 -0.091 0.000 2.626 698 N HA -0.024 4.712 4.740 -0.007 0.000 0.193 698 N C 1.092 176.566 175.510 -0.060 0.000 1.213 698 N CA 1.071 54.083 53.050 -0.064 0.000 0.914 698 N CB 0.350 38.810 38.487 -0.045 0.000 0.994 698 N HN 0.883 nan 8.380 nan 0.000 0.447 699 G N 0.085 108.830 108.800 -0.091 0.000 2.304 699 G HA2 -0.342 3.613 3.960 -0.007 0.000 0.252 699 G HA3 -0.342 3.613 3.960 -0.007 0.000 0.252 699 G C 0.940 175.806 174.900 -0.056 0.000 1.014 699 G CA 0.475 45.521 45.100 -0.091 0.000 0.619 699 G HN 0.756 nan 8.290 nan 0.000 0.525 700 G N 0.010 108.798 108.800 -0.020 0.000 2.199 700 G HA2 0.292 4.248 3.960 -0.007 0.000 0.254 700 G HA3 0.292 4.248 3.960 -0.007 0.000 0.254 700 G C 1.242 176.195 174.900 0.088 0.000 0.982 700 G CA 1.716 46.839 45.100 0.038 0.000 0.632 700 G HN 2.521 nan 8.290 nan 0.000 0.529 701 A N -1.852 121.005 122.820 0.062 0.000 2.861 701 A HA 0.211 4.527 4.320 -0.007 0.000 0.261 701 A C 1.610 179.279 177.584 0.142 0.000 1.351 701 A CA 1.906 53.995 52.037 0.087 0.000 0.904 701 A CB -1.851 17.206 19.000 0.096 0.000 1.076 701 A HN 2.619 nan 8.150 nan 0.000 0.729 702 A N -0.303 122.607 122.820 0.149 0.000 2.450 702 A HA 0.610 4.926 4.320 -0.007 0.000 0.255 702 A C 0.675 178.368 177.584 0.181 0.000 1.096 702 A CA 0.502 52.677 52.037 0.230 0.000 0.778 702 A CB 0.169 19.208 19.000 0.065 0.000 1.031 702 A HN 0.687 nan 8.150 nan 0.000 0.494 703 R N 0.947 121.624 120.500 0.294 0.000 2.837 703 R HA 0.452 4.787 4.340 -0.007 0.000 0.271 703 R C -1.228 175.241 176.300 0.281 0.000 0.993 703 R CA -0.710 55.516 56.100 0.211 0.000 0.931 703 R CB 1.766 32.156 30.300 0.151 0.000 1.206 703 R HN 0.736 nan 8.270 nan 0.000 0.474 704 c N 0.841 119.547 118.600 0.177 0.000 2.593 704 c HA 0.408 4.974 4.570 -0.007 0.000 0.409 704 c C 1.402 175.569 174.090 0.127 0.000 1.304 704 c CA -0.016 56.415 56.329 0.170 0.000 2.007 704 c CB 0.356 42.904 42.510 0.064 0.000 2.614 704 c HN 1.011 nan 8.230 nan 0.000 0.585 705 G N 0.624 109.499 108.800 0.124 0.000 4.379 705 G HA2 0.513 4.468 3.960 -0.007 0.000 0.290 705 G HA3 0.513 4.468 3.960 -0.007 0.000 0.290 705 G C 0.415 175.341 174.900 0.043 0.000 1.065 705 G CA 0.709 45.848 45.100 0.065 0.000 0.833 705 G HN 0.951 nan 8.290 nan 0.000 0.512 706 A N 0.505 123.354 122.820 0.048 0.000 1.703 706 A HA 0.507 4.823 4.320 -0.007 0.000 0.211 706 A C -2.136 175.462 177.584 0.022 0.000 1.773 706 A CA 0.100 52.157 52.037 0.034 0.000 1.186 706 A CB -0.385 18.644 19.000 0.048 0.000 1.117 706 A HN 0.145 nan 8.150 nan 0.000 0.501 707 P HA 0.241 nan 4.420 nan 0.000 0.262 707 P C 0.646 177.940 177.300 -0.011 0.000 1.455 707 P CA 0.579 63.676 63.100 -0.004 0.000 1.217 707 P CB 0.488 32.169 31.700 -0.032 0.000 1.625 708 S N 2.473 118.172 115.700 -0.002 0.000 2.490 708 S HA -0.347 4.118 4.470 -0.007 0.000 0.291 708 S C 1.744 176.338 174.600 -0.010 0.000 1.182 708 S CA 2.065 60.263 58.200 -0.003 0.000 1.215 708 S CB -0.546 62.653 63.200 -0.002 0.000 1.176 708 S HN 0.430 nan 8.310 nan 0.000 0.440 709 K N 0.896 121.285 120.400 -0.018 0.000 2.001 709 K HA -0.071 4.245 4.320 -0.007 0.000 0.214 709 K C 2.135 178.715 176.600 -0.034 0.000 1.050 709 K CA 1.542 57.813 56.287 -0.025 0.000 0.934 709 K CB -1.027 31.454 32.500 -0.032 0.000 0.718 709 K HN 0.559 nan 8.250 nan 0.000 0.443 710 V N -0.508 119.375 119.914 -0.053 0.000 3.573 710 V HA 0.097 4.213 4.120 -0.007 0.000 0.270 710 V C 0.870 176.942 176.094 -0.036 0.000 1.221 710 V CA -0.195 62.064 62.300 -0.068 0.000 1.163 710 V CB -0.955 30.783 31.823 -0.141 0.000 0.847 710 V HN 0.206 nan 8.190 nan 0.000 0.468 711 R N 0.883 121.374 120.500 -0.015 0.000 2.705 711 R HA -0.146 4.189 4.340 -0.007 0.000 0.264 711 R C 0.850 177.159 176.300 0.016 0.000 0.988 711 R CA 1.299 57.403 56.100 0.008 0.000 1.103 711 R CB -0.286 30.019 30.300 0.009 0.000 0.950 711 R HN 0.562 nan 8.270 nan 0.000 0.427 712 D N -0.035 120.386 120.400 0.035 0.000 3.041 712 D HA -0.179 4.456 4.640 -0.007 0.000 0.214 712 D C -0.433 175.891 176.300 0.040 0.000 1.153 712 D CA 1.314 55.340 54.000 0.043 0.000 0.972 712 D CB -0.538 40.281 40.800 0.031 0.000 1.126 712 D HN 0.226 nan 8.370 nan 0.000 0.400 713 V N 0.739 120.670 119.914 0.028 0.000 2.785 713 V HA 0.117 4.232 4.120 -0.007 0.000 0.300 713 V C 0.995 177.111 176.094 0.037 0.000 1.062 713 V CA -0.359 61.952 62.300 0.018 0.000 1.029 713 V CB 1.725 33.541 31.823 -0.012 0.000 1.024 713 V HN -0.029 nan 8.190 nan 0.000 0.477 714 Q N 2.487 122.308 119.800 0.035 0.000 2.286 714 Q HA 0.151 4.486 4.340 -0.007 0.000 0.267 714 Q C 0.911 176.945 176.000 0.057 0.000 1.028 714 Q CA -0.466 55.364 55.803 0.044 0.000 0.901 714 Q CB 0.885 29.639 28.738 0.026 0.000 1.183 714 Q HN 0.531 nan 8.270 nan 0.000 0.392 715 I N 2.875 123.490 120.570 0.075 0.000 2.113 715 I HA -0.390 3.776 4.170 -0.007 0.000 0.242 715 I C 2.099 178.322 176.117 0.177 0.000 1.057 715 I CA 1.856 63.256 61.300 0.167 0.000 1.314 715 I CB -1.030 37.009 38.000 0.064 0.000 1.022 715 I HN 0.726 nan 8.210 nan 0.000 0.408 716 K N 0.698 121.111 120.400 0.022 0.000 2.281 716 K HA -0.208 4.107 4.320 -0.007 0.000 0.203 716 K C 0.854 177.469 176.600 0.025 0.000 1.046 716 K CA 1.618 57.889 56.287 -0.027 0.000 0.938 716 K CB -0.075 32.372 32.500 -0.087 0.000 0.737 716 K HN 0.259 nan 8.250 nan 0.000 0.458 717 D N 0.311 120.738 120.400 0.046 0.000 2.319 717 D HA 0.121 4.757 4.640 -0.007 0.000 0.230 717 D C -0.542 175.800 176.300 0.070 0.000 1.094 717 D CA 0.404 54.429 54.000 0.041 0.000 0.856 717 D CB 0.191 41.004 40.800 0.021 0.000 0.915 717 D HN 0.130 nan 8.370 nan 0.000 0.517 718 L N 1.343 122.660 121.223 0.156 0.000 2.365 718 L HA 0.436 4.772 4.340 -0.007 0.000 0.273 718 L C -2.366 174.750 176.870 0.410 0.000 1.000 718 L CA -2.099 52.864 54.840 0.206 0.000 0.819 718 L CB 2.565 44.645 42.059 0.034 0.000 1.284 718 L HN -0.237 nan 8.230 nan 0.000 0.418 719 P HA 0.091 nan 4.420 nan 0.000 0.280 719 P C 0.239 177.791 177.300 0.419 0.000 1.244 719 P CA -0.269 62.999 63.100 0.281 0.000 0.784 719 P CB 0.657 32.426 31.700 0.116 0.000 0.913 720 H N 1.501 120.683 119.070 0.187 0.000 2.538 720 H HA -0.123 4.429 4.556 -0.007 0.000 0.294 720 H C 1.146 176.634 175.328 0.267 0.000 1.083 720 H CA 1.767 57.907 56.048 0.153 0.000 1.233 720 H CB -1.476 28.253 29.762 -0.055 0.000 1.360 720 H HN 0.410 nan 8.280 nan 0.000 0.571 721 S N 0.510 116.069 115.700 -0.234 0.000 2.423 721 S HA -0.095 4.371 4.470 -0.007 0.000 0.231 721 S C 1.551 176.151 174.600 0.000 0.000 1.014 721 S CA 0.798 58.888 58.200 -0.183 0.000 0.965 721 S CB 0.127 63.197 63.200 -0.216 0.000 0.785 721 S HN 0.357 nan 8.310 nan 0.000 0.495 722 E N 0.547 120.788 120.200 0.067 0.000 2.474 722 E HA 0.215 4.561 4.350 -0.007 0.000 0.194 722 E C -0.583 175.982 176.600 -0.058 0.000 1.041 722 E CA -0.035 56.350 56.400 -0.024 0.000 0.874 722 E CB -0.231 29.407 29.700 -0.104 0.000 0.914 722 E HN 0.611 nan 8.360 nan 0.000 0.498 723 F N 3.436 123.395 119.950 0.014 0.000 2.619 723 F HA 0.095 4.618 4.527 -0.007 0.000 0.350 723 F C 0.918 176.744 175.800 0.044 0.000 1.259 723 F CA -0.223 57.803 58.000 0.045 0.000 1.204 723 F CB 0.069 39.113 39.000 0.072 0.000 1.556 723 F HN -0.272 nan 8.300 nan 0.000 0.650 724 K N 2.318 122.793 120.400 0.125 0.000 2.443 724 K HA 0.585 4.900 4.320 -0.007 0.000 0.252 724 K C -0.704 175.941 176.600 0.076 0.000 0.933 724 K CA -0.631 55.713 56.287 0.096 0.000 0.792 724 K CB 0.742 33.276 32.500 0.056 0.000 1.185 724 K HN 0.408 nan 8.250 nan 0.000 0.425 725 c N 0.432 119.082 118.600 0.083 0.000 2.325 725 c HA 0.955 5.520 4.570 -0.007 0.000 0.370 725 c C -0.178 173.948 174.090 0.059 0.000 1.217 725 c CA -0.428 55.953 56.329 0.087 0.000 2.254 725 c CB 0.321 42.908 42.510 0.129 0.000 2.282 725 c HN 1.031 nan 8.230 nan 0.000 0.564 726 S N 0.296 116.030 115.700 0.057 0.000 2.605 726 S HA 0.514 4.979 4.470 -0.007 0.000 0.324 726 S C -0.599 174.025 174.600 0.039 0.000 0.978 726 S CA 0.189 58.415 58.200 0.042 0.000 0.864 726 S CB -0.223 62.996 63.200 0.030 0.000 1.095 726 S HN 2.355 nan 8.310 nan 0.000 0.460 732 G N -0.395 108.036 108.800 -0.614 0.000 3.246 732 G HA2 0.463 4.419 3.960 -0.007 0.000 0.160 732 G HA3 0.463 4.419 3.960 -0.007 0.000 0.160 732 G C -0.661 174.067 174.900 -0.286 0.000 1.458 732 G CA 0.542 45.309 45.100 -0.555 0.000 1.139 732 G HN 0.544 nan 8.290 nan 0.000 0.750 733 c N 0.000 118.439 118.600 -0.269 0.000 2.653 733 c HA 0.000 4.566 4.570 -0.007 0.000 0.325 733 c CA 0.000 56.252 56.329 -0.127 0.000 1.963 733 c CB 0.000 42.463 42.510 -0.078 0.000 2.134 733 c HN 0.000 nan 8.230 nan 0.000 0.568