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 3a0z_1_B DATA FIRST_RESID 604 DATA SEQUENCE MEFTEFNLNE LIREVYVLFE EKIRKMNIDF CFETDNEDLR VEADRTRIKQ DATA SEQUENCE VLINLVQNAI EATGENGKIK ITSEDMYTKV RVSVWNSGPP IPEELKEKIF DATA SEQUENCE SPFFTTKXXX XGLGLSICRK IIEDEHGGKI WTENRENGVV FIFEIPKTPE 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 604 M HA 0.000 nan 4.480 nan 0.000 0.227 604 M C 0.000 176.140 176.300 -0.266 0.000 1.140 604 M CA 0.000 55.134 55.300 -0.277 0.000 0.988 604 M CB 0.000 32.459 32.600 -0.236 0.000 1.302 605 E N 3.610 123.629 120.200 -0.302 0.000 2.207 605 E HA 0.476 4.826 4.350 -0.000 0.000 0.250 605 E C -1.424 175.075 176.600 -0.169 0.000 0.890 605 E CA -0.359 55.949 56.400 -0.153 0.000 0.749 605 E CB 0.835 30.492 29.700 -0.071 0.000 1.193 605 E HN 0.495 nan 8.360 nan 0.000 0.423 606 F N 2.533 122.524 119.950 0.068 0.000 2.427 606 F HA 0.292 4.819 4.527 -0.000 0.000 0.352 606 F C 0.988 176.861 175.800 0.123 0.000 1.100 606 F CA 0.053 58.121 58.000 0.114 0.000 1.191 606 F CB 1.510 40.559 39.000 0.081 0.000 1.128 606 F HN 0.290 nan 8.300 nan 0.000 0.533 607 T N -0.570 114.206 114.554 0.370 0.000 2.883 607 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 607 T C -0.980 173.917 174.700 0.329 0.000 1.117 607 T CA -1.126 61.149 62.100 0.292 0.000 1.006 607 T CB 1.900 70.914 68.868 0.243 0.000 1.191 607 T HN 0.587 nan 8.240 nan 0.000 0.508 608 E N 0.738 121.064 120.200 0.211 0.000 2.249 608 E HA 0.574 4.923 4.350 -0.000 0.000 0.280 608 E C -1.292 175.434 176.600 0.209 0.000 1.016 608 E CA -0.847 55.616 56.400 0.104 0.000 0.830 608 E CB 0.605 30.332 29.700 0.045 0.000 1.081 608 E HN 0.592 nan 8.360 nan 0.000 0.395 609 F N 1.470 121.464 119.950 0.072 0.000 2.686 609 F HA 0.380 4.907 4.527 -0.000 0.000 0.311 609 F C -0.786 175.052 175.800 0.064 0.000 1.128 609 F CA -1.420 56.618 58.000 0.063 0.000 0.946 609 F CB 0.750 39.789 39.000 0.065 0.000 1.336 609 F HN 0.183 nan 8.300 nan 0.000 0.457 610 N N 2.277 121.144 118.700 0.277 0.000 2.411 610 N HA 0.076 4.816 4.740 -0.000 0.000 0.259 610 N C 0.483 176.170 175.510 0.296 0.000 1.103 610 N CA -0.178 52.978 53.050 0.177 0.000 0.954 610 N CB 1.431 40.002 38.487 0.141 0.000 1.085 610 N HN 0.934 nan 8.380 nan 0.000 0.485 611 L N 5.219 126.553 121.223 0.186 0.000 2.093 611 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 611 L C 1.532 178.557 176.870 0.258 0.000 1.085 611 L CA 1.589 56.594 54.840 0.276 0.000 0.755 611 L CB -0.614 41.536 42.059 0.152 0.000 0.904 611 L HN 0.550 nan 8.230 nan 0.000 0.435 612 N N -0.024 118.799 118.700 0.204 0.000 2.188 612 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 612 N C 1.705 177.268 175.510 0.088 0.000 1.018 612 N CA 1.411 54.574 53.050 0.188 0.000 0.858 612 N CB -0.115 38.515 38.487 0.238 0.000 0.989 612 N HN 0.547 nan 8.380 nan 0.000 0.426 613 E N 0.410 120.676 120.200 0.110 0.000 2.110 613 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 613 E C 1.834 178.483 176.600 0.082 0.000 0.988 613 E CA 0.501 56.948 56.400 0.077 0.000 0.804 613 E CB -0.076 29.680 29.700 0.093 0.000 0.745 613 E HN 0.112 nan 8.360 nan 0.000 0.458 614 L N 1.147 122.454 121.223 0.141 0.000 2.046 614 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 614 L C 1.998 178.936 176.870 0.115 0.000 1.077 614 L CA 1.505 56.408 54.840 0.105 0.000 0.747 614 L CB -0.317 41.829 42.059 0.146 0.000 0.896 614 L HN 0.118 nan 8.230 nan 0.000 0.432 615 I N -0.587 120.073 120.570 0.150 0.000 2.163 615 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 615 I C 2.728 178.902 176.117 0.094 0.000 1.085 615 I CA 1.737 63.130 61.300 0.156 0.000 1.347 615 I CB -0.343 37.779 38.000 0.205 0.000 1.044 615 I HN 0.307 nan 8.210 nan 0.000 0.408 616 R N 1.104 121.605 120.500 0.002 0.000 2.081 616 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 616 R C 2.230 178.573 176.300 0.073 0.000 1.131 616 R CA 1.746 57.843 56.100 -0.004 0.000 0.960 616 R CB -0.253 30.001 30.300 -0.077 0.000 0.856 616 R HN 0.338 nan 8.270 nan 0.000 0.436 617 E N -0.465 119.765 120.200 0.049 0.000 2.118 617 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 617 E C 1.702 178.331 176.600 0.048 0.000 0.992 617 E CA 1.620 58.039 56.400 0.032 0.000 0.804 617 E CB 0.136 29.844 29.700 0.012 0.000 0.741 617 E HN 0.257 nan 8.360 nan 0.000 0.458 618 V N 0.309 120.285 119.914 0.102 0.000 2.379 618 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 618 V C 2.009 178.236 176.094 0.222 0.000 1.044 618 V CA 1.803 64.204 62.300 0.168 0.000 1.036 618 V CB -0.681 31.264 31.823 0.202 0.000 0.664 618 V HN 0.417 nan 8.190 nan 0.000 0.453 619 Y N 1.058 121.378 120.300 0.034 0.000 2.151 619 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 619 Y C 2.372 178.228 175.900 -0.073 0.000 1.166 619 Y CA 1.931 59.971 58.100 -0.100 0.000 1.163 619 Y CB -0.513 37.763 38.460 -0.307 0.000 0.974 619 Y HN 0.046 nan 8.280 nan 0.000 0.511 620 V N 0.821 120.648 119.914 -0.146 0.000 2.324 620 V HA -0.368 3.752 4.120 -0.000 0.000 0.250 620 V C 2.507 178.449 176.094 -0.253 0.000 1.060 620 V CA 2.175 64.342 62.300 -0.222 0.000 1.042 620 V CB -0.822 30.952 31.823 -0.082 0.000 0.650 620 V HN 0.500 nan 8.190 nan 0.000 0.450 621 L N -1.819 119.284 121.223 -0.201 0.000 2.191 621 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 621 L C 2.013 178.571 176.870 -0.520 0.000 1.103 621 L CA 1.577 56.215 54.840 -0.338 0.000 0.769 621 L CB -0.376 41.462 42.059 -0.367 0.000 0.908 621 L HN 0.314 nan 8.230 nan 0.000 0.438 622 F N -0.978 118.804 119.950 -0.280 0.000 2.706 622 F HA 0.040 4.567 4.527 -0.000 0.000 0.308 622 F C 2.269 177.842 175.800 -0.378 0.000 1.095 622 F CA -0.063 57.776 58.000 -0.267 0.000 1.244 622 F CB 0.045 38.925 39.000 -0.200 0.000 1.063 622 F HN 0.056 nan 8.300 nan 0.000 0.582 623 E N 1.006 120.925 120.200 -0.468 0.000 2.085 623 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 623 E C 1.919 178.368 176.600 -0.252 0.000 0.994 623 E CA 1.848 57.871 56.400 -0.627 0.000 0.801 623 E CB -0.075 29.085 29.700 -0.899 0.000 0.743 623 E HN 0.254 nan 8.360 nan 0.000 0.453 624 E N 1.213 121.301 120.200 -0.187 0.000 2.072 624 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 624 E C 1.940 178.504 176.600 -0.059 0.000 0.985 624 E CA 1.603 57.941 56.400 -0.104 0.000 0.801 624 E CB -0.168 29.472 29.700 -0.100 0.000 0.750 624 E HN 0.324 nan 8.360 nan 0.000 0.452 625 K N -0.017 120.355 120.400 -0.047 0.000 2.057 625 K HA -0.099 4.220 4.320 -0.000 0.000 0.207 625 K C 2.195 178.812 176.600 0.029 0.000 1.049 625 K CA 1.516 57.808 56.287 0.008 0.000 0.931 625 K CB -0.266 32.271 32.500 0.062 0.000 0.714 625 K HN 0.162 nan 8.250 nan 0.000 0.440 626 I N 0.477 121.065 120.570 0.030 0.000 2.208 626 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 626 I C 2.704 178.856 176.117 0.059 0.000 1.097 626 I CA 1.205 62.540 61.300 0.057 0.000 1.363 626 I CB -0.210 37.831 38.000 0.068 0.000 1.051 626 I HN 0.221 nan 8.210 nan 0.000 0.413 627 R N 1.035 121.553 120.500 0.030 0.000 2.066 627 R HA -0.136 4.203 4.340 -0.000 0.000 0.232 627 R C 2.311 178.628 176.300 0.029 0.000 1.131 627 R CA 1.200 57.323 56.100 0.037 0.000 0.955 627 R CB 0.046 30.357 30.300 0.017 0.000 0.851 627 R HN 0.111 nan 8.270 nan 0.000 0.432 628 K N -0.103 120.306 120.400 0.015 0.000 2.147 628 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 628 K C 1.715 178.327 176.600 0.020 0.000 1.049 628 K CA 1.040 57.334 56.287 0.012 0.000 0.936 628 K CB -0.035 32.466 32.500 0.002 0.000 0.722 628 K HN 0.305 nan 8.250 nan 0.000 0.446 629 M N 0.322 119.939 119.600 0.029 0.000 2.595 629 M HA -0.006 4.474 4.480 -0.000 0.000 0.248 629 M C 0.083 176.406 176.300 0.038 0.000 1.119 629 M CA 0.253 55.572 55.300 0.031 0.000 1.079 629 M CB -1.178 31.442 32.600 0.035 0.000 1.472 629 M HN 0.147 nan 8.290 nan 0.000 0.501 630 N N 1.665 120.392 118.700 0.046 0.000 2.740 630 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 630 N C -0.969 174.582 175.510 0.070 0.000 1.062 630 N CA 0.302 53.385 53.050 0.054 0.000 0.704 630 N CB -1.344 37.169 38.487 0.043 0.000 0.968 630 N HN 0.422 nan 8.380 nan 0.000 0.547 631 I N 0.350 120.973 120.570 0.088 0.000 2.365 631 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 631 I C 0.273 176.485 176.117 0.158 0.000 1.004 631 I CA -0.625 60.742 61.300 0.112 0.000 1.311 631 I CB 0.693 38.764 38.000 0.117 0.000 1.401 631 I HN 0.087 nan 8.210 nan 0.000 0.491 632 D N 6.389 126.881 120.400 0.153 0.000 2.317 632 D HA 0.176 4.815 4.640 -0.000 0.000 0.252 632 D C -0.728 175.715 176.300 0.238 0.000 1.174 632 D CA 0.204 54.308 54.000 0.174 0.000 0.866 632 D CB 0.840 41.717 40.800 0.128 0.000 1.127 632 D HN 0.179 nan 8.370 nan 0.000 0.467 633 F N 3.873 123.892 119.950 0.116 0.000 2.458 633 F HA 0.453 4.980 4.527 -0.000 0.000 0.336 633 F C -0.280 175.559 175.800 0.066 0.000 1.114 633 F CA -0.912 57.157 58.000 0.115 0.000 0.987 633 F CB 0.635 39.735 39.000 0.167 0.000 1.130 633 F HN 0.460 nan 8.300 nan 0.000 0.458 634 C N 4.324 123.187 119.300 -0.730 0.000 3.080 634 C HA 0.848 5.308 4.460 -0.000 0.000 0.307 634 C C -1.261 173.270 174.990 -0.764 0.000 1.311 634 C CA -1.237 57.421 59.018 -0.601 0.000 1.533 634 C CB 1.091 28.697 27.740 -0.224 0.000 1.970 634 C HN 0.938 nan 8.230 nan 0.000 0.467 635 F N 0.896 120.550 119.950 -0.493 0.000 2.578 635 F HA 0.754 5.281 4.527 -0.000 0.000 0.311 635 F C -0.627 175.072 175.800 -0.168 0.000 1.094 635 F CA -0.281 57.535 58.000 -0.307 0.000 0.923 635 F CB 1.496 40.411 39.000 -0.142 0.000 1.230 635 F HN 0.984 nan 8.300 nan 0.000 0.450 636 E N 3.403 122.995 120.200 -1.013 0.000 2.314 636 E HA 0.510 4.860 4.350 -0.000 0.000 0.272 636 E C -1.845 174.126 176.600 -1.048 0.000 0.884 636 E CA -0.619 55.299 56.400 -0.804 0.000 0.753 636 E CB 2.319 31.765 29.700 -0.422 0.000 1.213 636 E HN 0.764 nan 8.360 nan 0.000 0.432 637 T N 1.378 115.525 114.554 -0.679 0.000 2.900 637 T HA 0.215 4.565 4.350 -0.000 0.000 0.303 637 T C -0.750 173.843 174.700 -0.178 0.000 1.142 637 T CA -0.511 61.361 62.100 -0.381 0.000 1.007 637 T CB 1.131 69.875 68.868 -0.206 0.000 1.156 637 T HN 0.589 nan 8.240 nan 0.000 0.490 638 D N 1.884 122.216 120.400 -0.114 0.000 2.363 638 D HA 0.207 4.847 4.640 -0.000 0.000 0.214 638 D C 0.178 176.461 176.300 -0.029 0.000 1.093 638 D CA -0.087 53.873 54.000 -0.067 0.000 0.837 638 D CB 0.101 40.865 40.800 -0.060 0.000 0.948 638 D HN 0.313 nan 8.370 nan 0.000 0.507 639 N N 0.536 119.229 118.700 -0.012 0.000 2.752 639 N HA 0.015 4.755 4.740 -0.000 0.000 0.268 639 N C 0.164 175.703 175.510 0.048 0.000 1.190 639 N CA -0.240 52.819 53.050 0.015 0.000 0.897 639 N CB 1.313 39.806 38.487 0.009 0.000 1.515 639 N HN -0.111 nan 8.380 nan 0.000 0.567 640 E N 1.128 121.366 120.200 0.063 0.000 2.085 640 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 640 E C -0.337 176.314 176.600 0.086 0.000 0.994 640 E CA 1.147 57.606 56.400 0.098 0.000 0.801 640 E CB 0.156 29.906 29.700 0.084 0.000 0.743 640 E HN 0.531 nan 8.360 nan 0.000 0.453 641 D N 0.578 121.012 120.400 0.057 0.000 3.168 641 D HA 0.066 4.706 4.640 -0.000 0.000 0.255 641 D C -1.062 175.257 176.300 0.032 0.000 1.314 641 D CA -0.269 53.759 54.000 0.047 0.000 0.900 641 D CB -0.050 40.770 40.800 0.035 0.000 1.072 641 D HN -0.114 nan 8.370 nan 0.000 0.487 642 L N 1.841 123.089 121.223 0.041 0.000 2.369 642 L HA 0.336 4.675 4.340 -0.000 0.000 0.279 642 L C -0.198 176.666 176.870 -0.009 0.000 1.108 642 L CA 0.259 55.109 54.840 0.016 0.000 0.852 642 L CB 0.117 42.195 42.059 0.031 0.000 1.169 642 L HN 0.072 nan 8.230 nan 0.000 0.452 643 R N 3.640 124.110 120.500 -0.049 0.000 2.668 643 R HA 0.819 5.159 4.340 -0.000 0.000 0.279 643 R C -1.394 174.796 176.300 -0.183 0.000 0.976 643 R CA -0.970 55.062 56.100 -0.113 0.000 0.978 643 R CB 2.414 32.668 30.300 -0.077 0.000 1.133 643 R HN 0.479 nan 8.270 nan 0.000 0.484 644 V N 0.623 120.324 119.914 -0.357 0.000 3.087 644 V HA 0.244 4.364 4.120 -0.000 0.000 0.306 644 V C -1.330 174.521 176.094 -0.405 0.000 1.187 644 V CA -0.663 61.428 62.300 -0.349 0.000 0.999 644 V CB 2.339 33.956 31.823 -0.344 0.000 1.049 644 V HN 0.813 nan 8.190 nan 0.000 0.431 645 E N 3.581 123.688 120.200 -0.155 0.000 2.092 645 E HA 0.753 5.103 4.350 -0.000 0.000 0.271 645 E C -0.598 176.138 176.600 0.227 0.000 0.919 645 E CA 0.026 56.431 56.400 0.008 0.000 0.760 645 E CB 1.479 31.182 29.700 0.005 0.000 1.106 645 E HN 1.049 nan 8.360 nan 0.000 0.408 646 A N 3.939 127.056 122.820 0.494 0.000 2.536 646 A HA 0.257 4.577 4.320 -0.000 0.000 0.293 646 A C -1.424 176.588 177.584 0.713 0.000 1.119 646 A CA -0.819 51.709 52.037 0.819 0.000 0.654 646 A CB 1.446 20.786 19.000 0.567 0.000 1.291 646 A HN 0.593 nan 8.150 nan 0.000 0.439 647 D N 0.395 121.104 120.400 0.515 0.000 2.374 647 D HA 0.177 4.817 4.640 -0.000 0.000 0.240 647 D C 1.135 177.504 176.300 0.115 0.000 1.229 647 D CA -0.136 53.930 54.000 0.110 0.000 0.895 647 D CB 0.604 41.316 40.800 -0.147 0.000 1.046 647 D HN 0.573 nan 8.370 nan 0.000 0.498 648 R N 2.111 122.583 120.500 -0.047 0.000 2.096 648 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 648 R C 1.487 177.621 176.300 -0.276 0.000 1.127 648 R CA 1.414 57.222 56.100 -0.485 0.000 0.968 648 R CB 0.165 29.930 30.300 -0.890 0.000 0.861 648 R HN 0.336 nan 8.270 nan 0.000 0.440 649 T N 0.753 115.208 114.554 -0.163 0.000 2.746 649 T HA -0.084 4.265 4.350 -0.000 0.000 0.267 649 T C 1.750 176.402 174.700 -0.080 0.000 1.039 649 T CA 1.034 63.066 62.100 -0.114 0.000 1.142 649 T CB -0.052 68.764 68.868 -0.087 0.000 0.866 649 T HN 0.207 nan 8.240 nan 0.000 0.444 650 R N 0.729 121.200 120.500 -0.050 0.000 2.075 650 R HA 0.138 4.478 4.340 -0.000 0.000 0.226 650 R C 2.372 178.633 176.300 -0.065 0.000 1.114 650 R CA 0.726 56.816 56.100 -0.018 0.000 0.972 650 R CB -0.870 29.476 30.300 0.077 0.000 0.869 650 R HN 0.365 nan 8.270 nan 0.000 0.437 651 I N 1.362 121.878 120.570 -0.089 0.000 2.286 651 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 651 I C 2.320 178.385 176.117 -0.087 0.000 1.115 651 I CA 1.085 62.297 61.300 -0.146 0.000 1.392 651 I CB -0.929 37.062 38.000 -0.016 0.000 1.065 651 I HN 0.167 nan 8.210 nan 0.000 0.418 652 K N 1.037 121.392 120.400 -0.075 0.000 2.063 652 K HA -0.228 4.091 4.320 -0.000 0.000 0.208 652 K C 2.121 178.712 176.600 -0.015 0.000 1.048 652 K CA 1.570 57.835 56.287 -0.038 0.000 0.928 652 K CB -0.001 32.456 32.500 -0.071 0.000 0.713 652 K HN 0.370 nan 8.250 nan 0.000 0.442 653 Q N -0.141 119.636 119.800 -0.038 0.000 2.124 653 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 653 Q C 2.105 178.085 176.000 -0.033 0.000 0.977 653 Q CA 1.469 57.258 55.803 -0.024 0.000 0.850 653 Q CB 0.050 28.770 28.738 -0.031 0.000 0.901 653 Q HN 0.144 nan 8.270 nan 0.000 0.429 654 V N 1.156 121.016 119.914 -0.091 0.000 2.255 654 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 654 V C 2.191 178.257 176.094 -0.045 0.000 1.051 654 V CA 1.704 63.919 62.300 -0.140 0.000 1.018 654 V CB -0.518 31.068 31.823 -0.395 0.000 0.641 654 V HN 0.350 nan 8.190 nan 0.000 0.445 655 L N -0.853 120.380 121.223 0.017 0.000 2.046 655 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 655 L C 2.348 179.268 176.870 0.083 0.000 1.077 655 L CA 1.625 56.542 54.840 0.129 0.000 0.747 655 L CB -0.491 41.680 42.059 0.187 0.000 0.896 655 L HN 0.269 nan 8.230 nan 0.000 0.432 656 I N -0.025 120.608 120.570 0.106 0.000 2.163 656 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 656 I C 2.316 178.479 176.117 0.078 0.000 1.085 656 I CA 1.713 63.131 61.300 0.197 0.000 1.347 656 I CB -0.384 37.742 38.000 0.210 0.000 1.044 656 I HN 0.347 nan 8.210 nan 0.000 0.408 657 N N 0.954 119.668 118.700 0.023 0.000 2.120 657 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 657 N C 1.824 177.267 175.510 -0.112 0.000 1.024 657 N CA 1.311 54.341 53.050 -0.032 0.000 0.852 657 N CB -0.123 38.340 38.487 -0.040 0.000 1.003 657 N HN 0.241 nan 8.380 nan 0.000 0.424 658 L N -0.657 120.506 121.223 -0.100 0.000 2.093 658 L HA -0.077 4.262 4.340 -0.000 0.000 0.208 658 L C 2.060 178.823 176.870 -0.178 0.000 1.085 658 L CA 0.578 55.331 54.840 -0.145 0.000 0.755 658 L CB -0.307 41.753 42.059 0.000 0.000 0.904 658 L HN 0.095 nan 8.230 nan 0.000 0.435 659 V N -0.473 119.305 119.914 -0.227 0.000 2.358 659 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 659 V C 2.409 178.175 176.094 -0.547 0.000 1.047 659 V CA 1.694 63.740 62.300 -0.423 0.000 1.035 659 V CB -0.447 30.975 31.823 -0.669 0.000 0.658 659 V HN 0.421 nan 8.190 nan 0.000 0.452 660 Q N 1.126 120.623 119.800 -0.504 0.000 2.061 660 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 660 Q C 1.972 177.875 176.000 -0.161 0.000 0.984 660 Q CA 2.197 57.867 55.803 -0.222 0.000 0.846 660 Q CB -0.488 28.264 28.738 0.023 0.000 0.902 660 Q HN 0.642 nan 8.270 nan 0.000 0.421 661 N N 0.034 118.621 118.700 -0.188 0.000 2.120 661 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 661 N C 1.496 176.904 175.510 -0.171 0.000 1.024 661 N CA 1.539 54.470 53.050 -0.198 0.000 0.852 661 N CB -0.710 37.583 38.487 -0.323 0.000 1.003 661 N HN 0.415 nan 8.380 nan 0.000 0.424 662 A N 1.169 123.885 122.820 -0.174 0.000 1.902 662 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 662 A C 2.339 179.860 177.584 -0.105 0.000 1.181 662 A CA 0.958 52.921 52.037 -0.123 0.000 0.623 662 A CB -0.681 18.265 19.000 -0.089 0.000 0.818 662 A HN 0.220 nan 8.150 nan 0.000 0.443 663 I N -0.553 119.951 120.570 -0.110 0.000 2.179 663 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 663 I C 2.531 178.621 176.117 -0.046 0.000 1.088 663 I CA 1.627 62.890 61.300 -0.062 0.000 1.357 663 I CB -0.429 37.541 38.000 -0.050 0.000 1.051 663 I HN 0.434 nan 8.210 nan 0.000 0.409 664 E N 0.810 120.977 120.200 -0.054 0.000 2.106 664 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 664 E C 2.313 178.885 176.600 -0.046 0.000 0.984 664 E CA 1.257 57.633 56.400 -0.041 0.000 0.806 664 E CB -0.146 29.527 29.700 -0.044 0.000 0.750 664 E HN 0.511 nan 8.360 nan 0.000 0.458 665 A N 0.501 123.283 122.820 -0.063 0.000 1.929 665 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 665 A C 2.309 179.850 177.584 -0.071 0.000 1.176 665 A CA 1.723 53.723 52.037 -0.062 0.000 0.628 665 A CB -0.531 18.431 19.000 -0.063 0.000 0.816 665 A HN 0.204 nan 8.150 nan 0.000 0.444 666 T N -1.686 112.818 114.554 -0.083 0.000 2.978 666 T HA 0.380 4.730 4.350 -0.000 0.000 0.262 666 T C 1.149 175.821 174.700 -0.047 0.000 1.063 666 T CA 1.773 63.820 62.100 -0.088 0.000 1.140 666 T CB -0.673 68.129 68.868 -0.111 0.000 0.886 666 T HN 1.623 nan 8.240 nan 0.000 0.470 667 G N 0.942 109.724 108.800 -0.030 0.000 2.697 667 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.240 667 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.240 667 G C -0.545 174.355 174.900 -0.000 0.000 1.346 667 G CA -0.307 44.785 45.100 -0.013 0.000 0.887 667 G HN 0.571 nan 8.290 nan 0.000 0.569 668 E N 1.296 121.499 120.200 0.005 0.000 2.413 668 E HA 0.258 4.608 4.350 -0.000 0.000 0.263 668 E C 0.887 177.498 176.600 0.018 0.000 1.015 668 E CA 0.538 56.946 56.400 0.014 0.000 0.916 668 E CB 0.114 29.821 29.700 0.013 0.000 0.947 668 E HN 0.595 nan 8.360 nan 0.000 0.440 669 N N 0.581 119.298 118.700 0.028 0.000 2.800 669 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 669 N C 0.142 175.675 175.510 0.037 0.000 1.078 669 N CA 0.949 54.020 53.050 0.035 0.000 0.804 669 N CB -1.723 36.782 38.487 0.029 0.000 1.135 669 N HN 0.592 nan 8.380 nan 0.000 0.565 670 G N -0.097 108.722 108.800 0.031 0.000 2.508 670 G HA2 0.554 4.514 3.960 -0.000 0.000 0.278 670 G HA3 0.554 4.514 3.960 -0.000 0.000 0.278 670 G C -0.133 174.799 174.900 0.053 0.000 1.389 670 G CA -0.270 44.841 45.100 0.019 0.000 1.050 670 G HN 0.152 nan 8.290 nan 0.000 0.522 671 K N -0.815 119.604 120.400 0.033 0.000 2.525 671 K HA 0.498 4.818 4.320 -0.000 0.000 0.254 671 K C -1.404 175.240 176.600 0.073 0.000 0.934 671 K CA -0.436 55.921 56.287 0.116 0.000 0.802 671 K CB 2.593 35.240 32.500 0.244 0.000 1.295 671 K HN 0.314 nan 8.250 nan 0.000 0.433 672 I N 1.937 122.609 120.570 0.170 0.000 2.582 672 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 672 I C -0.920 175.279 176.117 0.136 0.000 1.066 672 I CA -0.813 60.592 61.300 0.174 0.000 1.053 672 I CB 2.309 40.445 38.000 0.226 0.000 1.241 672 I HN 0.408 nan 8.210 nan 0.000 0.421 673 K N 6.736 127.265 120.400 0.215 0.000 2.426 673 K HA 0.678 4.997 4.320 -0.000 0.000 0.254 673 K C -1.605 175.003 176.600 0.014 0.000 0.936 673 K CA -0.481 55.804 56.287 -0.004 0.000 0.801 673 K CB 1.763 34.283 32.500 0.033 0.000 1.139 673 K HN 0.543 nan 8.250 nan 0.000 0.424 674 I N 3.068 123.585 120.570 -0.087 0.000 2.404 674 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 674 I C -0.528 175.538 176.117 -0.085 0.000 0.992 674 I CA -0.735 60.592 61.300 0.045 0.000 1.149 674 I CB 2.205 40.356 38.000 0.251 0.000 1.315 674 I HN 0.546 nan 8.210 nan 0.000 0.446 675 T N 3.787 118.265 114.554 -0.127 0.000 2.824 675 T HA 0.427 4.777 4.350 -0.000 0.000 0.282 675 T C -0.291 174.291 174.700 -0.197 0.000 0.993 675 T CA -0.729 61.223 62.100 -0.246 0.000 0.967 675 T CB 1.544 70.287 68.868 -0.208 0.000 0.960 675 T HN 0.693 nan 8.240 nan 0.000 0.441 676 S N 2.720 118.283 115.700 -0.229 0.000 2.503 676 S HA 0.739 5.209 4.470 -0.000 0.000 0.301 676 S C -0.895 173.630 174.600 -0.126 0.000 1.087 676 S CA -0.912 57.210 58.200 -0.131 0.000 1.042 676 S CB 1.816 65.011 63.200 -0.008 0.000 1.043 676 S HN 0.666 nan 8.310 nan 0.000 0.489 677 E N 0.859 121.003 120.200 -0.094 0.000 2.256 677 E HA 0.268 4.618 4.350 -0.000 0.000 0.268 677 E C -1.866 174.713 176.600 -0.034 0.000 0.877 677 E CA -0.637 55.723 56.400 -0.067 0.000 0.757 677 E CB 1.772 31.434 29.700 -0.063 0.000 1.183 677 E HN 0.656 nan 8.360 nan 0.000 0.418 678 D N 4.239 124.627 120.400 -0.020 0.000 2.441 678 D HA 0.182 4.822 4.640 -0.000 0.000 0.221 678 D C -0.484 175.827 176.300 0.018 0.000 1.156 678 D CA 0.041 54.039 54.000 -0.004 0.000 0.896 678 D CB 0.327 41.126 40.800 -0.002 0.000 1.028 678 D HN 0.395 nan 8.370 nan 0.000 0.509 679 M N 2.292 121.908 119.600 0.028 0.000 2.363 679 M HA 0.129 4.609 4.480 -0.000 0.000 0.280 679 M C 0.890 177.246 176.300 0.092 0.000 1.182 679 M CA -0.904 54.437 55.300 0.067 0.000 0.974 679 M CB 0.642 33.283 32.600 0.068 0.000 1.452 679 M HN 0.331 nan 8.290 nan 0.000 0.507 680 Y N 1.315 121.618 120.300 0.004 0.000 2.133 680 Y HA -0.185 4.365 4.550 -0.000 0.000 0.287 680 Y C 2.429 178.331 175.900 0.002 0.000 1.134 680 Y CA 2.446 60.547 58.100 0.001 0.000 1.133 680 Y CB -0.127 38.333 38.460 -0.000 0.000 0.987 680 Y HN 0.785 nan 8.280 nan 0.000 0.502 681 T N -2.073 112.467 114.554 -0.022 0.000 3.044 681 T HA 0.239 4.588 4.350 -0.000 0.000 0.260 681 T C -0.010 174.670 174.700 -0.033 0.000 1.019 681 T CA -0.331 61.716 62.100 -0.087 0.000 0.921 681 T CB -0.120 68.751 68.868 0.006 0.000 1.053 681 T HN 0.320 nan 8.240 nan 0.000 0.533 682 K N 0.490 120.893 120.400 0.004 0.000 2.495 682 K HA 0.730 5.050 4.320 -0.000 0.000 0.268 682 K C -1.226 175.388 176.600 0.024 0.000 1.008 682 K CA -1.129 55.176 56.287 0.030 0.000 0.882 682 K CB 2.280 34.823 32.500 0.071 0.000 1.443 682 K HN 0.043 nan 8.250 nan 0.000 0.447 683 V N -1.753 118.181 119.914 0.033 0.000 2.628 683 V HA 0.692 4.812 4.120 -0.000 0.000 0.306 683 V C -0.696 175.400 176.094 0.003 0.000 1.045 683 V CA -0.873 61.434 62.300 0.012 0.000 0.905 683 V CB 1.561 33.387 31.823 0.005 0.000 0.997 683 V HN 0.902 nan 8.190 nan 0.000 0.436 684 R N 2.673 123.136 120.500 -0.061 0.000 2.575 684 R HA 0.815 5.155 4.340 -0.000 0.000 0.293 684 R C -2.044 174.077 176.300 -0.298 0.000 0.983 684 R CA -0.519 55.491 56.100 -0.150 0.000 0.887 684 R CB 2.370 32.636 30.300 -0.056 0.000 1.184 684 R HN 0.755 nan 8.270 nan 0.000 0.445 685 V N 2.747 122.291 119.914 -0.616 0.000 2.540 685 V HA 0.420 4.540 4.120 -0.000 0.000 0.302 685 V C -0.569 175.217 176.094 -0.513 0.000 1.035 685 V CA -0.675 61.251 62.300 -0.623 0.000 0.873 685 V CB 2.060 33.315 31.823 -0.947 0.000 0.992 685 V HN 0.793 nan 8.190 nan 0.000 0.428 686 S N 3.383 118.924 115.700 -0.265 0.000 2.449 686 S HA 0.648 5.118 4.470 -0.000 0.000 0.310 686 S C -0.460 174.127 174.600 -0.022 0.000 1.096 686 S CA -0.562 57.545 58.200 -0.156 0.000 1.095 686 S CB 1.746 64.871 63.200 -0.124 0.000 1.007 686 S HN 0.458 nan 8.310 nan 0.000 0.474 687 V N 3.884 123.841 119.914 0.071 0.000 2.326 687 V HA 0.374 4.494 4.120 -0.000 0.000 0.281 687 V C -0.788 175.437 176.094 0.217 0.000 1.015 687 V CA -0.693 61.697 62.300 0.149 0.000 0.823 687 V CB 0.490 32.404 31.823 0.152 0.000 1.009 687 V HN 0.934 nan 8.190 nan 0.000 0.436 688 W N 7.339 128.652 121.300 0.021 0.000 2.551 688 W HA 0.639 5.298 4.660 -0.000 0.000 0.330 688 W C -0.162 176.378 176.519 0.035 0.000 1.063 688 W CA -0.361 56.997 57.345 0.021 0.000 1.222 688 W CB 1.274 30.716 29.460 -0.029 0.000 1.349 688 W HN 0.660 nan 8.180 nan 0.000 0.536 689 N N 3.575 121.718 118.700 -0.929 0.000 2.225 689 N HA 0.362 5.102 4.740 -0.000 0.000 0.298 689 N C -1.164 173.383 175.510 -1.605 0.000 1.076 689 N CA -0.656 51.798 53.050 -0.992 0.000 0.792 689 N CB 1.733 39.978 38.487 -0.403 0.000 1.498 689 N HN 0.409 nan 8.380 nan 0.000 0.474 690 S N 0.349 115.299 115.700 -1.249 0.000 2.564 690 S HA 0.704 5.174 4.470 -0.000 0.000 0.278 690 S C 0.632 175.022 174.600 -0.349 0.000 1.333 690 S CA 0.206 58.011 58.200 -0.658 0.000 1.048 690 S CB 0.663 63.757 63.200 -0.177 0.000 0.900 690 S HN 1.140 nan 8.310 nan 0.000 0.505 691 G N 1.263 109.942 108.800 -0.201 0.000 2.337 691 G HA2 0.404 4.363 3.960 -0.000 0.000 0.298 691 G HA3 0.404 4.363 3.960 -0.000 0.000 0.298 691 G C -3.530 171.329 174.900 -0.069 0.000 1.335 691 G CA -0.931 44.096 45.100 -0.121 0.000 0.875 691 G HN 0.660 nan 8.290 nan 0.000 0.579 692 P HA 0.304 nan 4.420 nan 0.000 0.269 692 P C -2.354 174.933 177.300 -0.022 0.000 1.215 692 P CA -0.703 62.384 63.100 -0.022 0.000 0.780 692 P CB 0.292 31.982 31.700 -0.016 0.000 0.898 693 P HA 0.280 nan 4.420 nan 0.000 0.274 693 P C -0.117 177.176 177.300 -0.011 0.000 1.246 693 P CA -0.215 62.881 63.100 -0.007 0.000 0.795 693 P CB 0.806 32.509 31.700 0.006 0.000 1.006 694 I N 2.363 122.922 120.570 -0.018 0.000 2.371 694 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 694 I C -1.980 174.131 176.117 -0.010 0.000 1.028 694 I CA -2.365 58.925 61.300 -0.016 0.000 1.345 694 I CB 0.737 38.717 38.000 -0.035 0.000 1.407 694 I HN 0.125 nan 8.210 nan 0.000 0.501 695 P HA -0.037 nan 4.420 nan 0.000 0.264 695 P C 0.511 177.807 177.300 -0.006 0.000 1.193 695 P CA 0.125 63.221 63.100 -0.007 0.000 0.763 695 P CB 0.668 32.362 31.700 -0.011 0.000 0.810 696 E N 3.284 123.483 120.200 -0.002 0.000 2.136 696 E HA -0.293 4.057 4.350 -0.000 0.000 0.202 696 E C 1.140 177.738 176.600 -0.003 0.000 1.019 696 E CA 2.000 58.402 56.400 0.003 0.000 0.819 696 E CB -0.340 29.362 29.700 0.003 0.000 0.739 696 E HN 0.469 nan 8.360 nan 0.000 0.458 697 E N -0.340 119.850 120.200 -0.017 0.000 2.204 697 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 697 E C 1.783 178.350 176.600 -0.055 0.000 0.990 697 E CA 1.069 57.447 56.400 -0.036 0.000 0.821 697 E CB -0.126 29.547 29.700 -0.045 0.000 0.750 697 E HN 0.370 nan 8.360 nan 0.000 0.477 698 L N -0.284 120.916 121.223 -0.038 0.000 2.590 698 L HA 0.163 4.503 4.340 -0.000 0.000 0.227 698 L C 1.653 178.523 176.870 0.000 0.000 1.099 698 L CA -0.097 54.717 54.840 -0.043 0.000 0.872 698 L CB 0.030 42.066 42.059 -0.038 0.000 1.088 698 L HN -0.051 nan 8.230 nan 0.000 0.479 699 K N 0.852 121.271 120.400 0.032 0.000 2.163 699 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 699 K C 1.971 178.710 176.600 0.231 0.000 1.048 699 K CA 1.628 57.975 56.287 0.101 0.000 0.928 699 K CB 0.007 32.566 32.500 0.098 0.000 0.716 699 K HN 0.283 nan 8.250 nan 0.000 0.459 700 E N -0.778 119.536 120.200 0.190 0.000 2.244 700 E HA 0.021 4.371 4.350 -0.000 0.000 0.196 700 E C 1.726 178.488 176.600 0.270 0.000 0.939 700 E CA 0.350 56.928 56.400 0.296 0.000 0.884 700 E CB 0.101 29.915 29.700 0.189 0.000 0.850 700 E HN 0.263 nan 8.360 nan 0.000 0.481 701 K N 1.371 121.825 120.400 0.089 0.000 2.209 701 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 701 K C 2.332 178.995 176.600 0.105 0.000 1.048 701 K CA 1.098 57.413 56.287 0.046 0.000 0.940 701 K CB -0.384 31.958 32.500 -0.263 0.000 0.729 701 K HN 0.223 nan 8.250 nan 0.000 0.451 702 I N -2.445 118.129 120.570 0.006 0.000 2.567 702 I HA -0.176 3.994 4.170 -0.000 0.000 0.257 702 I C 1.230 177.237 176.117 -0.183 0.000 1.184 702 I CA 1.337 62.561 61.300 -0.127 0.000 1.451 702 I CB -0.345 37.509 38.000 -0.243 0.000 1.089 702 I HN -0.100 nan 8.210 nan 0.000 0.441 703 F N 1.173 121.221 119.950 0.162 0.000 2.776 703 F HA 0.239 4.766 4.527 -0.000 0.000 0.300 703 F C 1.559 177.444 175.800 0.142 0.000 1.116 703 F CA -0.006 58.085 58.000 0.152 0.000 1.375 703 F CB -0.179 38.925 39.000 0.173 0.000 1.109 703 F HN -0.013 nan 8.300 nan 0.000 0.585 704 S N 1.852 117.744 115.700 0.319 0.000 2.525 704 S HA 0.241 4.711 4.470 -0.000 0.000 0.278 704 S C -1.261 173.425 174.600 0.144 0.000 1.234 704 S CA -1.534 56.852 58.200 0.311 0.000 1.058 704 S CB 0.990 64.512 63.200 0.536 0.000 0.983 704 S HN -0.087 nan 8.310 nan 0.000 0.495 705 P HA 0.053 nan 4.420 nan 0.000 0.229 705 P C 0.623 177.732 177.300 -0.319 0.000 1.160 705 P CA 0.716 63.661 63.100 -0.259 0.000 0.777 705 P CB -0.045 31.376 31.700 -0.464 0.000 0.814 706 F N -1.289 118.635 119.950 -0.043 0.000 2.743 706 F HA 0.205 4.732 4.527 -0.000 0.000 0.297 706 F C 1.045 176.599 175.800 -0.410 0.000 1.131 706 F CA 0.309 58.157 58.000 -0.253 0.000 1.426 706 F CB -0.429 38.333 39.000 -0.397 0.000 1.116 706 F HN -0.255 nan 8.300 nan 0.000 0.583 707 F N -0.732 119.319 119.950 0.169 0.000 2.522 707 F HA 0.464 4.991 4.527 -0.000 0.000 0.324 707 F C 0.418 176.252 175.800 0.056 0.000 1.077 707 F CA -1.453 56.612 58.000 0.108 0.000 0.944 707 F CB 1.589 40.652 39.000 0.105 0.000 1.175 707 F HN -0.402 nan 8.300 nan 0.000 0.468 708 T N -0.069 114.627 114.554 0.236 0.000 2.792 708 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 708 T C -0.542 174.225 174.700 0.110 0.000 0.990 708 T CA -0.489 61.689 62.100 0.129 0.000 0.960 708 T CB 0.961 69.872 68.868 0.072 0.000 0.939 708 T HN 0.759 nan 8.240 nan 0.000 0.439 709 T N 0.451 115.046 114.554 0.069 0.000 2.863 709 T HA 0.843 5.193 4.350 -0.000 0.000 0.285 709 T C 0.430 175.140 174.700 0.017 0.000 1.009 709 T CA -0.693 61.429 62.100 0.037 0.000 0.989 709 T CB 1.212 70.090 68.868 0.016 0.000 1.004 709 T HN 1.017 nan 8.240 nan 0.000 0.455 716 L N 1.484 122.689 121.223 -0.031 0.000 3.086 716 L HA 0.535 4.875 4.340 -0.000 0.000 0.274 716 L C 1.738 178.596 176.870 -0.021 0.000 1.184 716 L CA 0.811 55.636 54.840 -0.026 0.000 1.002 716 L CB 0.107 42.150 42.059 -0.027 0.000 1.383 716 L HN 1.645 nan 8.230 nan 0.000 0.582 717 G N 0.812 109.595 108.800 -0.029 0.000 2.536 717 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.280 717 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.280 717 G C 0.881 175.755 174.900 -0.043 0.000 1.152 717 G CA 0.375 45.443 45.100 -0.053 0.000 0.970 717 G HN 0.132 nan 8.290 nan 0.000 0.549 718 L N 2.086 123.272 121.223 -0.062 0.000 2.240 718 L HA 0.075 4.415 4.340 -0.000 0.000 0.211 718 L C 3.265 180.246 176.870 0.186 0.000 1.106 718 L CA 1.854 56.698 54.840 0.006 0.000 0.793 718 L CB -0.438 41.485 42.059 -0.226 0.000 0.927 718 L HN 0.700 nan 8.230 nan 0.000 0.446 719 S N 0.220 115.986 115.700 0.110 0.000 2.382 719 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 719 S C 1.918 176.578 174.600 0.100 0.000 1.027 719 S CA 0.895 59.176 58.200 0.135 0.000 0.991 719 S CB -0.604 62.627 63.200 0.052 0.000 0.823 719 S HN 0.333 nan 8.310 nan 0.000 0.469 720 I N 1.451 122.053 120.570 0.055 0.000 2.179 720 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 720 I C 2.630 178.772 176.117 0.041 0.000 1.088 720 I CA 1.007 62.326 61.300 0.031 0.000 1.357 720 I CB -0.607 37.396 38.000 0.005 0.000 1.051 720 I HN 0.391 nan 8.210 nan 0.000 0.409 721 C N 0.172 119.507 119.300 0.059 0.000 2.398 721 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 721 C C 2.956 177.981 174.990 0.058 0.000 1.222 721 C CA 1.246 60.291 59.018 0.045 0.000 1.746 721 C CB -1.267 26.530 27.740 0.095 0.000 2.039 721 C HN 0.472 nan 8.230 nan 0.000 0.470 722 R N 1.277 121.857 120.500 0.133 0.000 2.075 722 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 722 R C 2.330 178.672 176.300 0.069 0.000 1.126 722 R CA 1.538 57.685 56.100 0.077 0.000 0.963 722 R CB -0.378 29.982 30.300 0.101 0.000 0.858 722 R HN 0.530 nan 8.270 nan 0.000 0.435 723 K N 0.688 121.132 120.400 0.073 0.000 2.020 723 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 723 K C 1.995 178.635 176.600 0.067 0.000 1.050 723 K CA 2.137 58.460 56.287 0.060 0.000 0.929 723 K CB -0.232 32.293 32.500 0.042 0.000 0.714 723 K HN 0.248 nan 8.250 nan 0.000 0.443 724 I N 1.158 121.761 120.570 0.056 0.000 2.179 724 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 724 I C 2.355 178.573 176.117 0.170 0.000 1.088 724 I CA 0.787 62.145 61.300 0.096 0.000 1.357 724 I CB -0.243 37.771 38.000 0.023 0.000 1.051 724 I HN 0.196 nan 8.210 nan 0.000 0.409 725 I N 0.659 121.258 120.570 0.048 0.000 2.202 725 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 725 I C 2.467 178.672 176.117 0.148 0.000 1.091 725 I CA 1.792 63.122 61.300 0.050 0.000 1.368 725 I CB -1.164 36.828 38.000 -0.012 0.000 1.058 725 I HN 0.338 nan 8.210 nan 0.000 0.410 726 E N 0.303 120.570 120.200 0.112 0.000 2.057 726 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 726 E C 1.668 178.331 176.600 0.105 0.000 0.969 726 E CA 0.740 57.205 56.400 0.108 0.000 0.812 726 E CB 0.053 29.799 29.700 0.078 0.000 0.777 726 E HN 0.424 nan 8.360 nan 0.000 0.455 727 D N 1.253 121.708 120.400 0.093 0.000 2.120 727 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 727 D C 1.749 178.090 176.300 0.068 0.000 0.972 727 D CA 1.037 55.081 54.000 0.075 0.000 0.837 727 D CB -0.141 40.697 40.800 0.062 0.000 0.989 727 D HN 0.197 nan 8.370 nan 0.000 0.469 728 E N -0.578 119.668 120.200 0.077 0.000 2.158 728 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 728 E C 1.203 177.755 176.600 -0.081 0.000 0.982 728 E CA 0.742 57.141 56.400 -0.002 0.000 0.823 728 E CB 0.077 29.764 29.700 -0.021 0.000 0.766 728 E HN 0.410 nan 8.360 nan 0.000 0.468 729 H N -1.675 117.476 119.070 0.134 0.000 2.986 729 H HA 0.257 4.813 4.556 -0.000 0.000 0.267 729 H C 0.839 176.245 175.328 0.131 0.000 1.072 729 H CA 0.425 56.581 56.048 0.180 0.000 1.202 729 H CB 1.590 31.455 29.762 0.171 0.000 1.535 729 H HN 0.228 nan 8.280 nan 0.000 0.522 730 G N 0.580 109.489 108.800 0.182 0.000 2.160 730 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.251 730 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.251 730 G C 0.667 175.648 174.900 0.135 0.000 1.008 730 G CA 0.314 45.490 45.100 0.126 0.000 0.724 730 G HN 0.732 nan 8.290 nan 0.000 0.514 731 G N -1.063 107.838 108.800 0.169 0.000 2.857 731 G HA2 0.717 4.677 3.960 -0.000 0.000 0.217 731 G HA3 0.717 4.677 3.960 -0.000 0.000 0.217 731 G C -0.332 174.668 174.900 0.168 0.000 1.357 731 G CA -0.215 44.991 45.100 0.177 0.000 1.033 731 G HN 0.483 nan 8.290 nan 0.000 0.571 732 K N -0.717 119.822 120.400 0.231 0.000 2.501 732 K HA 0.590 4.910 4.320 -0.000 0.000 0.252 732 K C -1.822 175.010 176.600 0.386 0.000 0.934 732 K CA -0.583 55.865 56.287 0.268 0.000 0.797 732 K CB 2.494 35.160 32.500 0.277 0.000 1.270 732 K HN 0.372 nan 8.250 nan 0.000 0.431 733 I N 4.326 125.063 120.570 0.279 0.000 2.582 733 I HA 0.668 4.838 4.170 -0.000 0.000 0.292 733 I C -1.850 174.348 176.117 0.135 0.000 1.066 733 I CA -0.467 60.938 61.300 0.175 0.000 1.053 733 I CB 1.038 39.035 38.000 -0.006 0.000 1.241 733 I HN 0.869 nan 8.210 nan 0.000 0.421 734 W N 4.446 125.688 121.300 -0.097 0.000 2.959 734 W HA 0.697 5.357 4.660 -0.000 0.000 0.358 734 W C -1.967 174.606 176.519 0.090 0.000 1.228 734 W CA -0.832 56.479 57.345 -0.057 0.000 1.183 734 W CB 1.007 30.449 29.460 -0.031 0.000 1.467 734 W HN 0.492 nan 8.180 nan 0.000 0.578 735 T N 0.859 115.537 114.554 0.208 0.000 2.893 735 T HA 0.560 4.910 4.350 -0.000 0.000 0.291 735 T C -1.320 173.382 174.700 0.003 0.000 1.028 735 T CA -0.319 61.646 62.100 -0.226 0.000 0.995 735 T CB 1.671 70.148 68.868 -0.651 0.000 1.051 735 T HN 0.580 nan 8.240 nan 0.000 0.470 736 E N 2.162 122.313 120.200 -0.082 0.000 2.367 736 E HA 0.365 4.715 4.350 -0.000 0.000 0.273 736 E C -0.979 175.616 176.600 -0.008 0.000 0.903 736 E CA -1.072 55.346 56.400 0.030 0.000 0.764 736 E CB 1.429 31.200 29.700 0.120 0.000 1.252 736 E HN 0.549 nan 8.360 nan 0.000 0.446 737 N N 2.249 120.964 118.700 0.026 0.000 2.444 737 N HA 0.316 5.056 4.740 -0.000 0.000 0.271 737 N C -0.780 174.789 175.510 0.097 0.000 1.069 737 N CA 0.049 53.127 53.050 0.048 0.000 0.965 737 N CB 0.835 39.342 38.487 0.033 0.000 1.092 737 N HN 0.280 nan 8.380 nan 0.000 0.476 738 R N 1.156 121.764 120.500 0.180 0.000 2.584 738 R HA 0.196 4.536 4.340 -0.000 0.000 0.276 738 R C -0.767 175.704 176.300 0.284 0.000 1.046 738 R CA -0.749 55.460 56.100 0.182 0.000 0.906 738 R CB 1.775 32.160 30.300 0.142 0.000 1.215 738 R HN 0.321 nan 8.270 nan 0.000 0.449 739 E N 3.722 124.005 120.200 0.137 0.000 2.222 739 E HA -0.289 4.061 4.350 -0.000 0.000 0.189 739 E C -0.311 176.466 176.600 0.296 0.000 1.415 739 E CA 1.391 57.863 56.400 0.120 0.000 0.689 739 E CB -1.468 28.184 29.700 -0.080 0.000 1.107 739 E HN 1.006 nan 8.360 nan 0.000 0.350 740 N N -2.694 116.137 118.700 0.218 0.000 2.714 740 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 740 N C 0.396 176.034 175.510 0.213 0.000 1.117 740 N CA 1.223 54.390 53.050 0.195 0.000 0.719 740 N CB -1.271 37.315 38.487 0.165 0.000 1.081 740 N HN 0.588 nan 8.380 nan 0.000 0.557 741 G N -1.269 107.683 108.800 0.254 0.000 2.664 741 G HA2 0.620 4.580 3.960 -0.000 0.000 0.303 741 G HA3 0.620 4.580 3.960 -0.000 0.000 0.303 741 G C -1.615 173.280 174.900 -0.010 0.000 1.243 741 G CA 0.081 45.157 45.100 -0.039 0.000 0.826 741 G HN 0.351 nan 8.290 nan 0.000 0.498 742 V N -0.406 119.344 119.914 -0.273 0.000 2.760 742 V HA 0.685 4.804 4.120 -0.000 0.000 0.309 742 V C -0.808 175.233 176.094 -0.089 0.000 1.077 742 V CA -0.762 61.468 62.300 -0.118 0.000 0.910 742 V CB 1.675 33.433 31.823 -0.109 0.000 1.008 742 V HN 0.752 nan 8.190 nan 0.000 0.424 743 V N 4.962 124.887 119.914 0.018 0.000 2.513 743 V HA 0.667 4.787 4.120 -0.000 0.000 0.299 743 V C -1.304 174.674 176.094 -0.193 0.000 1.035 743 V CA -0.391 61.949 62.300 0.066 0.000 0.889 743 V CB 1.752 33.669 31.823 0.156 0.000 0.988 743 V HN 0.675 nan 8.190 nan 0.000 0.440 744 F N 6.471 126.411 119.950 -0.016 0.000 2.427 744 F HA 0.641 5.168 4.527 -0.000 0.000 0.346 744 F C 0.200 175.898 175.800 -0.169 0.000 1.120 744 F CA -0.424 57.558 58.000 -0.030 0.000 1.033 744 F CB 1.567 40.617 39.000 0.083 0.000 1.126 744 F HN 0.242 nan 8.300 nan 0.000 0.462 745 I N 4.909 125.282 120.570 -0.328 0.000 2.465 745 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 745 I C -0.920 174.918 176.117 -0.464 0.000 1.014 745 I CA -0.918 60.011 61.300 -0.619 0.000 1.093 745 I CB 1.592 38.834 38.000 -1.263 0.000 1.267 745 I HN 0.406 nan 8.210 nan 0.000 0.431 746 F N 3.977 123.769 119.950 -0.262 0.000 2.561 746 F HA 0.831 5.358 4.527 -0.000 0.000 0.321 746 F C -0.731 175.061 175.800 -0.014 0.000 1.065 746 F CA -0.741 57.200 58.000 -0.098 0.000 0.934 746 F CB 1.423 40.419 39.000 -0.007 0.000 1.215 746 F HN 0.529 nan 8.300 nan 0.000 0.471 747 E N 3.939 124.348 120.200 0.349 0.000 2.340 747 E HA 0.734 5.083 4.350 -0.000 0.000 0.273 747 E C -1.452 175.332 176.600 0.308 0.000 0.891 747 E CA -1.095 55.463 56.400 0.263 0.000 0.757 747 E CB 3.094 32.937 29.700 0.238 0.000 1.231 747 E HN 0.921 nan 8.360 nan 0.000 0.439 748 I N -2.323 118.395 120.570 0.246 0.000 2.865 748 I HA 0.576 4.746 4.170 -0.000 0.000 0.302 748 I C -2.835 173.365 176.117 0.140 0.000 1.140 748 I CA -3.158 58.266 61.300 0.206 0.000 1.021 748 I CB 2.330 40.452 38.000 0.203 0.000 1.233 748 I HN 0.311 nan 8.210 nan 0.000 0.427 749 P HA 0.163 nan 4.420 nan 0.000 0.269 749 P C -0.237 177.083 177.300 0.033 0.000 1.215 749 P CA -0.178 62.959 63.100 0.061 0.000 0.780 749 P CB 0.951 32.676 31.700 0.043 0.000 0.898 750 K N -0.144 120.247 120.400 -0.014 0.000 2.148 750 K HA -0.017 4.302 4.320 -0.000 0.000 0.204 750 K C 0.899 177.465 176.600 -0.057 0.000 1.050 750 K CA 1.348 57.606 56.287 -0.048 0.000 0.942 750 K CB -0.269 32.182 32.500 -0.081 0.000 0.724 750 K HN 0.666 nan 8.250 nan 0.000 0.446 751 T N -0.480 114.037 114.554 -0.063 0.000 2.893 751 T HA 0.396 4.746 4.350 -0.000 0.000 0.293 751 T C -2.860 171.762 174.700 -0.131 0.000 1.027 751 T CA -2.269 59.773 62.100 -0.097 0.000 0.988 751 T CB 2.458 71.268 68.868 -0.098 0.000 1.043 751 T HN -0.216 nan 8.240 nan 0.000 0.461 752 P HA 0.560 nan 4.420 nan 0.000 0.276 752 P C -0.541 176.620 177.300 -0.232 0.000 1.261 752 P CA -0.354 62.552 63.100 -0.322 0.000 0.800 752 P CB 1.041 32.255 31.700 -0.811 0.000 1.066 753 E N 0.000 120.100 120.200 -0.167 0.000 2.725 753 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 753 E CA 0.000 56.333 56.400 -0.111 0.000 0.976 753 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 753 E HN 0.000 nan 8.360 nan 0.000 0.440