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 3a0t_1_A DATA FIRST_RESID 604 DATA SEQUENCE MEFTEFNLNE LIREVYVLFE EKIRKMNIDF CFETDNEDLR VEADRTRIKQ DATA SEQUENCE VLINLVQNAI EATGENGKIK ITSEDMYTKV RVSVWNSGPP IPEELKEKIF DATA SEQUENCE SPFFTTKTQG TGLGLSICRK IIEDEHGGKI WTENRENGVV FIFEIPKTPE DATA SEQUENCE KR 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 0.000 176.419 176.300 0.199 0.000 1.140 604 M CA 0.000 55.390 55.300 0.150 0.000 0.988 604 M CB 0.000 32.651 32.600 0.085 0.000 1.302 605 E N 0.677 120.962 120.200 0.141 0.000 2.174 605 E HA 0.438 4.789 4.350 0.002 0.000 0.282 605 E C -1.256 175.453 176.600 0.180 0.000 0.992 605 E CA -0.301 56.199 56.400 0.165 0.000 0.803 605 E CB 1.295 31.044 29.700 0.082 0.000 1.090 605 E HN 0.002 nan 8.360 nan 0.000 0.396 606 F N 1.679 121.668 119.950 0.064 0.000 2.443 606 F HA 0.337 4.865 4.527 0.002 0.000 0.335 606 F C 0.695 176.571 175.800 0.127 0.000 1.104 606 F CA -0.393 57.672 58.000 0.109 0.000 1.013 606 F CB 1.832 40.877 39.000 0.074 0.000 1.136 606 F HN 0.300 nan 8.300 nan 0.000 0.470 607 T N -0.673 114.053 114.554 0.286 0.000 2.841 607 T HA 0.609 4.960 4.350 0.002 0.000 0.296 607 T C -0.970 173.908 174.700 0.297 0.000 1.166 607 T CA -1.136 61.122 62.100 0.264 0.000 1.007 607 T CB 1.783 70.785 68.868 0.223 0.000 1.253 607 T HN 0.359 nan 8.240 nan 0.000 0.511 608 E N 0.702 121.026 120.200 0.206 0.000 2.174 608 E HA 0.639 4.990 4.350 0.002 0.000 0.282 608 E C -0.843 175.865 176.600 0.179 0.000 0.992 608 E CA -0.551 55.910 56.400 0.102 0.000 0.803 608 E CB 0.795 30.533 29.700 0.062 0.000 1.090 608 E HN 0.595 nan 8.360 nan 0.000 0.396 609 F N 0.234 120.213 119.950 0.049 0.000 2.686 609 F HA 0.478 5.006 4.527 0.002 0.000 0.311 609 F C -0.919 174.906 175.800 0.042 0.000 1.128 609 F CA -1.465 56.558 58.000 0.038 0.000 0.946 609 F CB 1.046 40.063 39.000 0.027 0.000 1.336 609 F HN 0.119 nan 8.300 nan 0.000 0.457 610 N N 2.276 121.120 118.700 0.241 0.000 2.411 610 N HA 0.117 4.858 4.740 0.002 0.000 0.259 610 N C 0.487 176.161 175.510 0.274 0.000 1.103 610 N CA -0.300 52.838 53.050 0.147 0.000 0.954 610 N CB 1.372 39.933 38.487 0.123 0.000 1.085 610 N HN 0.923 nan 8.380 nan 0.000 0.485 611 L N 4.671 125.990 121.223 0.160 0.000 2.191 611 L HA -0.004 4.337 4.340 0.002 0.000 0.212 611 L C 1.383 178.385 176.870 0.219 0.000 1.103 611 L CA 1.526 56.526 54.840 0.267 0.000 0.769 611 L CB -0.533 41.614 42.059 0.146 0.000 0.908 611 L HN 0.536 nan 8.230 nan 0.000 0.438 612 N N -0.330 118.467 118.700 0.161 0.000 2.244 612 N HA -0.177 4.564 4.740 0.002 0.000 0.183 612 N C 1.747 177.284 175.510 0.045 0.000 1.016 612 N CA 0.976 54.100 53.050 0.122 0.000 0.866 612 N CB -0.178 38.402 38.487 0.155 0.000 0.980 612 N HN 0.469 nan 8.380 nan 0.000 0.430 613 E N 1.012 121.263 120.200 0.084 0.000 2.106 613 E HA -0.120 4.231 4.350 0.002 0.000 0.192 613 E C 1.861 178.490 176.600 0.048 0.000 0.984 613 E CA 0.409 56.842 56.400 0.054 0.000 0.806 613 E CB -0.071 29.676 29.700 0.079 0.000 0.750 613 E HN 0.153 nan 8.360 nan 0.000 0.458 614 L N 1.028 122.309 121.223 0.097 0.000 2.046 614 L HA -0.113 4.228 4.340 0.002 0.000 0.208 614 L C 2.367 179.275 176.870 0.064 0.000 1.077 614 L CA 1.314 56.188 54.840 0.058 0.000 0.747 614 L CB -0.481 41.633 42.059 0.093 0.000 0.896 614 L HN 0.124 nan 8.230 nan 0.000 0.432 615 I N -0.911 119.708 120.570 0.082 0.000 2.226 615 I HA -0.327 3.845 4.170 0.002 0.000 0.245 615 I C 2.703 178.825 176.117 0.007 0.000 1.100 615 I CA 1.350 62.690 61.300 0.067 0.000 1.374 615 I CB -0.408 37.630 38.000 0.064 0.000 1.057 615 I HN 0.302 nan 8.210 nan 0.000 0.413 616 R N 1.290 121.752 120.500 -0.063 0.000 2.083 616 R HA -0.225 4.116 4.340 0.002 0.000 0.237 616 R C 2.122 178.444 176.300 0.037 0.000 1.137 616 R CA 1.903 57.983 56.100 -0.034 0.000 0.951 616 R CB -0.197 30.071 30.300 -0.054 0.000 0.851 616 R HN 0.409 nan 8.270 nan 0.000 0.434 617 E N -0.306 119.904 120.200 0.016 0.000 2.085 617 E HA -0.180 4.171 4.350 0.002 0.000 0.194 617 E C 1.997 178.606 176.600 0.015 0.000 0.994 617 E CA 1.646 58.046 56.400 0.001 0.000 0.801 617 E CB 0.027 29.716 29.700 -0.018 0.000 0.743 617 E HN 0.221 nan 8.360 nan 0.000 0.453 618 V N 0.706 120.660 119.914 0.066 0.000 2.379 618 V HA -0.248 3.873 4.120 0.002 0.000 0.245 618 V C 2.050 178.247 176.094 0.172 0.000 1.044 618 V CA 1.678 64.064 62.300 0.143 0.000 1.036 618 V CB -0.599 31.332 31.823 0.180 0.000 0.664 618 V HN 0.296 nan 8.190 nan 0.000 0.453 619 Y N 1.010 121.287 120.300 -0.038 0.000 2.114 619 Y HA -0.260 4.291 4.550 0.002 0.000 0.282 619 Y C 2.385 178.203 175.900 -0.135 0.000 1.165 619 Y CA 1.936 59.910 58.100 -0.210 0.000 1.148 619 Y CB -0.549 37.694 38.460 -0.361 0.000 0.972 619 Y HN 0.048 nan 8.280 nan 0.000 0.504 620 V N 0.076 119.845 119.914 -0.241 0.000 2.343 620 V HA -0.281 3.841 4.120 0.002 0.000 0.247 620 V C 2.439 178.369 176.094 -0.273 0.000 1.051 620 V CA 1.678 63.804 62.300 -0.290 0.000 1.036 620 V CB -0.952 30.804 31.823 -0.111 0.000 0.654 620 V HN 0.478 nan 8.190 nan 0.000 0.451 621 L N -0.519 120.582 121.223 -0.203 0.000 2.043 621 L HA -0.173 4.168 4.340 0.002 0.000 0.212 621 L C 1.887 178.498 176.870 -0.431 0.000 1.075 621 L CA 2.239 56.903 54.840 -0.294 0.000 0.752 621 L CB -0.533 41.355 42.059 -0.286 0.000 0.891 621 L HN 0.314 nan 8.230 nan 0.000 0.432 622 F N -1.137 118.647 119.950 -0.277 0.000 2.727 622 F HA 0.107 4.635 4.527 0.002 0.000 0.302 622 F C 2.212 177.803 175.800 -0.349 0.000 1.097 622 F CA 0.409 58.254 58.000 -0.258 0.000 1.330 622 F CB -0.205 38.676 39.000 -0.198 0.000 1.084 622 F HN 0.192 nan 8.300 nan 0.000 0.578 623 E N 1.127 121.092 120.200 -0.392 0.000 2.118 623 E HA -0.283 4.069 4.350 0.002 0.000 0.195 623 E C 2.124 178.585 176.600 -0.232 0.000 0.992 623 E CA 1.635 57.712 56.400 -0.538 0.000 0.804 623 E CB 0.004 29.327 29.700 -0.629 0.000 0.741 623 E HN 0.604 nan 8.360 nan 0.000 0.458 624 E N 0.484 120.582 120.200 -0.170 0.000 2.076 624 E HA -0.208 4.143 4.350 0.002 0.000 0.190 624 E C 2.094 178.662 176.600 -0.053 0.000 0.979 624 E CA 0.983 57.324 56.400 -0.099 0.000 0.807 624 E CB -0.024 29.615 29.700 -0.102 0.000 0.761 624 E HN 0.062 nan 8.360 nan 0.000 0.454 625 K N 0.630 121.007 120.400 -0.038 0.000 2.032 625 K HA -0.144 4.178 4.320 0.002 0.000 0.209 625 K C 2.116 178.738 176.600 0.036 0.000 1.048 625 K CA 1.749 58.046 56.287 0.016 0.000 0.927 625 K CB -0.171 32.373 32.500 0.074 0.000 0.712 625 K HN 0.193 nan 8.250 nan 0.000 0.441 626 I N 0.758 121.350 120.570 0.038 0.000 2.208 626 I HA -0.325 3.846 4.170 0.002 0.000 0.245 626 I C 2.731 178.885 176.117 0.061 0.000 1.097 626 I CA 1.450 62.787 61.300 0.062 0.000 1.363 626 I CB -0.374 37.665 38.000 0.066 0.000 1.051 626 I HN 0.299 nan 8.210 nan 0.000 0.413 627 R N 1.824 122.343 120.500 0.031 0.000 2.070 627 R HA -0.197 4.144 4.340 0.002 0.000 0.233 627 R C 2.220 178.537 176.300 0.029 0.000 1.137 627 R CA 1.663 57.785 56.100 0.035 0.000 0.945 627 R CB -0.215 30.093 30.300 0.014 0.000 0.845 627 R HN 0.212 nan 8.270 nan 0.000 0.430 628 K N -0.084 120.324 120.400 0.015 0.000 2.152 628 K HA -0.110 4.211 4.320 0.002 0.000 0.206 628 K C 1.855 178.468 176.600 0.021 0.000 1.048 628 K CA 1.844 58.138 56.287 0.012 0.000 0.933 628 K CB -0.024 32.477 32.500 0.003 0.000 0.721 628 K HN 0.325 nan 8.250 nan 0.000 0.447 629 M N 0.077 119.695 119.600 0.030 0.000 2.428 629 M HA 0.038 4.519 4.480 0.002 0.000 0.239 629 M C 0.051 176.376 176.300 0.041 0.000 1.121 629 M CA -0.067 55.253 55.300 0.033 0.000 1.019 629 M CB 0.183 32.804 32.600 0.036 0.000 1.485 629 M HN 0.089 nan 8.290 nan 0.000 0.484 630 N N 1.758 120.487 118.700 0.048 0.000 2.721 630 N HA -0.182 4.559 4.740 0.002 0.000 0.249 630 N C -0.927 174.626 175.510 0.072 0.000 1.072 630 N CA 0.443 53.527 53.050 0.056 0.000 0.710 630 N CB -1.246 37.267 38.487 0.044 0.000 0.993 630 N HN 0.427 nan 8.380 nan 0.000 0.547 631 I N 0.252 120.875 120.570 0.090 0.000 2.441 631 I HA 0.044 4.216 4.170 0.002 0.000 0.287 631 I C 0.687 176.901 176.117 0.161 0.000 1.049 631 I CA -0.410 60.959 61.300 0.116 0.000 1.381 631 I CB 0.538 38.612 38.000 0.124 0.000 1.409 631 I HN 0.181 nan 8.210 nan 0.000 0.523 632 D N 6.741 127.233 120.400 0.154 0.000 2.336 632 D HA 0.102 4.743 4.640 0.002 0.000 0.249 632 D C -0.996 175.439 176.300 0.226 0.000 1.213 632 D CA 0.065 54.166 54.000 0.169 0.000 0.870 632 D CB 0.315 41.189 40.800 0.123 0.000 1.076 632 D HN 0.189 nan 8.370 nan 0.000 0.483 633 F N 4.409 124.433 119.950 0.123 0.000 2.436 633 F HA 0.457 4.985 4.527 0.002 0.000 0.340 633 F C -0.907 174.937 175.800 0.075 0.000 1.113 633 F CA -0.776 57.302 58.000 0.130 0.000 1.022 633 F CB 0.749 39.875 39.000 0.210 0.000 1.128 633 F HN 0.303 nan 8.300 nan 0.000 0.466 634 C N 6.420 125.337 119.300 -0.637 0.000 2.563 634 C HA 0.641 5.102 4.460 0.002 0.000 0.314 634 C C -1.074 173.595 174.990 -0.536 0.000 1.199 634 C CA -0.992 57.793 59.018 -0.389 0.000 1.564 634 C CB 0.932 28.542 27.740 -0.217 0.000 2.173 634 C HN 0.779 nan 8.230 nan 0.000 0.485 635 F N 2.369 122.103 119.950 -0.360 0.000 2.565 635 F HA 0.701 5.229 4.527 0.002 0.000 0.313 635 F C -0.473 175.242 175.800 -0.143 0.000 1.091 635 F CA -0.294 57.563 58.000 -0.238 0.000 0.915 635 F CB 1.215 40.170 39.000 -0.074 0.000 1.208 635 F HN 0.715 nan 8.300 nan 0.000 0.453 636 E N 3.569 123.088 120.200 -1.135 0.000 2.331 636 E HA 0.512 4.863 4.350 0.002 0.000 0.275 636 E C -1.915 174.049 176.600 -1.060 0.000 0.895 636 E CA -0.588 55.300 56.400 -0.853 0.000 0.753 636 E CB 2.318 31.748 29.700 -0.450 0.000 1.216 636 E HN 0.726 nan 8.360 nan 0.000 0.434 637 T N 1.436 115.614 114.554 -0.627 0.000 2.900 637 T HA 0.223 4.574 4.350 0.002 0.000 0.303 637 T C -0.796 173.798 174.700 -0.175 0.000 1.142 637 T CA -0.431 61.458 62.100 -0.352 0.000 1.007 637 T CB 1.216 70.002 68.868 -0.135 0.000 1.156 637 T HN 0.615 nan 8.240 nan 0.000 0.490 638 D N 1.941 122.264 120.400 -0.129 0.000 2.363 638 D HA 0.209 4.850 4.640 0.002 0.000 0.214 638 D C 0.126 176.398 176.300 -0.045 0.000 1.093 638 D CA -0.112 53.838 54.000 -0.083 0.000 0.837 638 D CB 0.125 40.871 40.800 -0.089 0.000 0.948 638 D HN 0.294 nan 8.370 nan 0.000 0.507 639 N N 0.622 119.306 118.700 -0.028 0.000 2.697 639 N HA -0.011 4.730 4.740 0.002 0.000 0.271 639 N C 0.117 175.648 175.510 0.035 0.000 1.149 639 N CA -0.291 52.760 53.050 0.002 0.000 0.939 639 N CB 1.549 40.030 38.487 -0.010 0.000 1.534 639 N HN 0.010 nan 8.380 nan 0.000 0.556 640 E N 1.822 122.053 120.200 0.051 0.000 2.118 640 E HA -0.187 4.164 4.350 0.002 0.000 0.195 640 E C -0.579 176.061 176.600 0.068 0.000 0.992 640 E CA 1.188 57.635 56.400 0.078 0.000 0.804 640 E CB 0.174 29.914 29.700 0.067 0.000 0.741 640 E HN 0.497 nan 8.360 nan 0.000 0.458 641 D N 0.372 120.799 120.400 0.046 0.000 2.767 641 D HA 0.107 4.748 4.640 0.002 0.000 0.241 641 D C -1.209 175.106 176.300 0.025 0.000 1.187 641 D CA -0.152 53.871 54.000 0.038 0.000 0.999 641 D CB 0.296 41.115 40.800 0.032 0.000 1.042 641 D HN 0.027 nan 8.370 nan 0.000 0.510 642 L N 2.409 123.650 121.223 0.030 0.000 2.389 642 L HA 0.284 4.626 4.340 0.002 0.000 0.265 642 L C -0.069 176.784 176.870 -0.028 0.000 1.167 642 L CA -0.069 54.774 54.840 0.005 0.000 1.045 642 L CB -0.328 41.746 42.059 0.026 0.000 1.351 642 L HN 0.034 nan 8.230 nan 0.000 0.419 643 R N 2.375 122.847 120.500 -0.046 0.000 2.349 643 R HA 0.700 5.041 4.340 0.002 0.000 0.299 643 R C -0.738 175.465 176.300 -0.160 0.000 1.027 643 R CA -0.502 55.536 56.100 -0.103 0.000 0.958 643 R CB 1.638 31.906 30.300 -0.052 0.000 1.047 643 R HN 0.426 nan 8.270 nan 0.000 0.468 644 V N -1.300 118.411 119.914 -0.338 0.000 3.102 644 V HA 0.482 4.603 4.120 0.002 0.000 0.312 644 V C -0.667 175.226 176.094 -0.336 0.000 1.135 644 V CA -1.004 61.113 62.300 -0.305 0.000 1.022 644 V CB 2.103 33.729 31.823 -0.330 0.000 1.056 644 V HN 0.800 nan 8.190 nan 0.000 0.436 645 E N 1.349 121.495 120.200 -0.090 0.000 2.092 645 E HA 0.745 5.096 4.350 0.002 0.000 0.271 645 E C -0.491 176.262 176.600 0.255 0.000 0.919 645 E CA -0.184 56.260 56.400 0.074 0.000 0.760 645 E CB 1.293 31.087 29.700 0.156 0.000 1.106 645 E HN 1.303 nan 8.360 nan 0.000 0.408 646 A N 3.899 126.860 122.820 0.235 0.000 2.581 646 A HA 0.267 4.588 4.320 0.002 0.000 0.290 646 A C -1.423 176.029 177.584 -0.220 0.000 1.119 646 A CA -0.831 51.289 52.037 0.140 0.000 0.670 646 A CB 1.460 20.606 19.000 0.245 0.000 1.280 646 A HN 0.604 nan 8.150 nan 0.000 0.425 647 D N 0.329 120.420 120.400 -0.515 0.000 2.402 647 D HA 0.182 4.823 4.640 0.002 0.000 0.235 647 D C 1.121 177.340 176.300 -0.135 0.000 1.226 647 D CA -0.112 53.600 54.000 -0.480 0.000 0.918 647 D CB 0.506 41.011 40.800 -0.491 0.000 1.043 647 D HN 0.559 nan 8.370 nan 0.000 0.506 648 R N 2.039 122.421 120.500 -0.196 0.000 2.073 648 R HA -0.127 4.214 4.340 0.002 0.000 0.234 648 R C 1.522 177.620 176.300 -0.337 0.000 1.134 648 R CA 1.662 57.435 56.100 -0.544 0.000 0.952 648 R CB 0.065 29.880 30.300 -0.809 0.000 0.850 648 R HN 0.356 nan 8.270 nan 0.000 0.433 649 T N 0.392 114.819 114.554 -0.212 0.000 2.788 649 T HA -0.103 4.249 4.350 0.002 0.000 0.268 649 T C 1.714 176.352 174.700 -0.103 0.000 1.044 649 T CA 1.303 63.318 62.100 -0.141 0.000 1.139 649 T CB -0.121 68.690 68.868 -0.095 0.000 0.867 649 T HN 0.172 nan 8.240 nan 0.000 0.454 650 R N 0.733 121.183 120.500 -0.083 0.000 2.073 650 R HA 0.185 4.526 4.340 0.002 0.000 0.229 650 R C 2.322 178.570 176.300 -0.087 0.000 1.120 650 R CA 0.582 56.654 56.100 -0.046 0.000 0.967 650 R CB -0.835 29.479 30.300 0.024 0.000 0.862 650 R HN 0.318 nan 8.270 nan 0.000 0.436 651 I N 0.978 121.478 120.570 -0.117 0.000 2.286 651 I HA -0.239 3.932 4.170 0.002 0.000 0.248 651 I C 2.110 178.175 176.117 -0.086 0.000 1.115 651 I CA 1.291 62.497 61.300 -0.157 0.000 1.392 651 I CB -0.882 37.088 38.000 -0.050 0.000 1.065 651 I HN 0.221 nan 8.210 nan 0.000 0.418 652 K N 0.664 121.012 120.400 -0.086 0.000 2.063 652 K HA -0.274 4.048 4.320 0.002 0.000 0.208 652 K C 2.190 178.779 176.600 -0.019 0.000 1.048 652 K CA 1.643 57.901 56.287 -0.048 0.000 0.928 652 K CB 0.002 32.448 32.500 -0.089 0.000 0.713 652 K HN 0.093 nan 8.250 nan 0.000 0.442 653 Q N 0.491 120.266 119.800 -0.042 0.000 2.124 653 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 653 Q C 1.832 177.815 176.000 -0.027 0.000 0.977 653 Q CA 1.587 57.377 55.803 -0.023 0.000 0.850 653 Q CB -0.137 28.583 28.738 -0.030 0.000 0.901 653 Q HN 0.185 nan 8.270 nan 0.000 0.429 654 V N 0.316 120.183 119.914 -0.078 0.000 2.255 654 V HA -0.297 3.824 4.120 0.002 0.000 0.247 654 V C 2.280 178.362 176.094 -0.020 0.000 1.051 654 V CA 1.923 64.155 62.300 -0.113 0.000 1.018 654 V CB -0.647 30.972 31.823 -0.339 0.000 0.641 654 V HN 0.381 nan 8.190 nan 0.000 0.445 655 L N -0.802 120.445 121.223 0.041 0.000 2.042 655 L HA -0.213 4.128 4.340 0.002 0.000 0.210 655 L C 2.368 179.287 176.870 0.081 0.000 1.076 655 L CA 1.745 56.663 54.840 0.130 0.000 0.749 655 L CB -0.535 41.626 42.059 0.171 0.000 0.893 655 L HN 0.265 nan 8.230 nan 0.000 0.432 656 I N -0.093 120.539 120.570 0.103 0.000 2.226 656 I HA -0.298 3.874 4.170 0.002 0.000 0.245 656 I C 2.164 178.334 176.117 0.088 0.000 1.100 656 I CA 1.207 62.623 61.300 0.193 0.000 1.374 656 I CB -0.375 37.749 38.000 0.207 0.000 1.057 656 I HN 0.336 nan 8.210 nan 0.000 0.413 657 N N 0.726 119.441 118.700 0.025 0.000 2.142 657 N HA -0.103 4.638 4.740 0.002 0.000 0.186 657 N C 1.878 177.320 175.510 -0.114 0.000 1.023 657 N CA 1.223 54.255 53.050 -0.030 0.000 0.852 657 N CB -0.389 38.073 38.487 -0.041 0.000 0.998 657 N HN 0.298 nan 8.380 nan 0.000 0.424 658 L N -0.189 120.965 121.223 -0.115 0.000 2.093 658 L HA -0.054 4.287 4.340 0.002 0.000 0.208 658 L C 2.042 178.796 176.870 -0.193 0.000 1.085 658 L CA 0.638 55.369 54.840 -0.181 0.000 0.755 658 L CB -0.344 41.685 42.059 -0.050 0.000 0.904 658 L HN -0.004 nan 8.230 nan 0.000 0.435 659 V N -0.466 119.318 119.914 -0.216 0.000 2.453 659 V HA -0.262 3.859 4.120 0.002 0.000 0.247 659 V C 2.430 178.208 176.094 -0.526 0.000 1.048 659 V CA 1.579 63.644 62.300 -0.393 0.000 1.049 659 V CB -0.320 31.132 31.823 -0.618 0.000 0.672 659 V HN 0.423 nan 8.190 nan 0.000 0.457 660 Q N 0.921 120.458 119.800 -0.438 0.000 2.061 660 Q HA -0.214 4.127 4.340 0.002 0.000 0.204 660 Q C 2.012 177.930 176.000 -0.137 0.000 0.984 660 Q CA 2.173 57.872 55.803 -0.174 0.000 0.846 660 Q CB -0.394 28.383 28.738 0.064 0.000 0.902 660 Q HN 0.606 nan 8.270 nan 0.000 0.421 661 N N -0.154 118.444 118.700 -0.171 0.000 2.166 661 N HA -0.135 4.606 4.740 0.002 0.000 0.186 661 N C 1.437 176.850 175.510 -0.161 0.000 1.019 661 N CA 1.464 54.405 53.050 -0.182 0.000 0.856 661 N CB -0.578 37.727 38.487 -0.303 0.000 0.993 661 N HN 0.421 nan 8.380 nan 0.000 0.426 662 A N 1.018 123.734 122.820 -0.172 0.000 1.898 662 A HA -0.043 4.278 4.320 0.002 0.000 0.216 662 A C 2.342 179.862 177.584 -0.105 0.000 1.181 662 A CA 0.856 52.814 52.037 -0.131 0.000 0.620 662 A CB -0.629 18.309 19.000 -0.102 0.000 0.819 662 A HN 0.209 nan 8.150 nan 0.000 0.442 663 I N -0.423 120.084 120.570 -0.106 0.000 2.179 663 I HA -0.277 3.895 4.170 0.002 0.000 0.242 663 I C 2.498 178.590 176.117 -0.041 0.000 1.088 663 I CA 1.738 63.005 61.300 -0.056 0.000 1.357 663 I CB -0.438 37.537 38.000 -0.041 0.000 1.051 663 I HN 0.421 nan 8.210 nan 0.000 0.409 664 E N 0.745 120.915 120.200 -0.049 0.000 2.110 664 E HA -0.197 4.154 4.350 0.002 0.000 0.193 664 E C 2.291 178.864 176.600 -0.045 0.000 0.988 664 E CA 1.275 57.652 56.400 -0.038 0.000 0.804 664 E CB -0.160 29.517 29.700 -0.039 0.000 0.745 664 E HN 0.528 nan 8.360 nan 0.000 0.458 665 A N 0.296 123.079 122.820 -0.063 0.000 1.930 665 A HA -0.114 4.207 4.320 0.002 0.000 0.215 665 A C 2.311 179.852 177.584 -0.072 0.000 1.176 665 A CA 1.645 53.643 52.037 -0.064 0.000 0.632 665 A CB -0.509 18.447 19.000 -0.074 0.000 0.819 665 A HN 0.204 nan 8.150 nan 0.000 0.445 666 T N -1.542 112.963 114.554 -0.082 0.000 2.978 666 T HA 0.378 4.729 4.350 0.002 0.000 0.262 666 T C 1.143 175.818 174.700 -0.041 0.000 1.063 666 T CA 1.714 63.763 62.100 -0.084 0.000 1.140 666 T CB -0.695 68.112 68.868 -0.102 0.000 0.886 666 T HN 1.589 nan 8.240 nan 0.000 0.470 667 G N 1.111 109.896 108.800 -0.026 0.000 2.752 667 G HA2 -0.243 3.719 3.960 0.002 0.000 0.234 667 G HA3 -0.243 3.719 3.960 0.002 0.000 0.234 667 G C -0.395 174.508 174.900 0.004 0.000 1.367 667 G CA -0.057 45.037 45.100 -0.010 0.000 0.879 667 G HN 0.625 nan 8.290 nan 0.000 0.563 668 E N 1.055 121.260 120.200 0.008 0.000 2.502 668 E HA 0.257 4.608 4.350 0.002 0.000 0.261 668 E C 1.383 177.996 176.600 0.021 0.000 0.974 668 E CA 1.088 57.498 56.400 0.017 0.000 0.936 668 E CB 0.022 29.730 29.700 0.014 0.000 0.926 668 E HN 0.713 nan 8.360 nan 0.000 0.459 669 N N 1.376 120.095 118.700 0.032 0.000 2.800 669 N HA -0.174 4.567 4.740 0.002 0.000 0.250 669 N C 0.208 175.744 175.510 0.043 0.000 1.078 669 N CA 1.031 54.104 53.050 0.038 0.000 0.804 669 N CB -1.689 36.817 38.487 0.031 0.000 1.135 669 N HN 0.526 nan 8.380 nan 0.000 0.565 670 G N -0.072 108.750 108.800 0.037 0.000 2.494 670 G HA2 0.549 4.510 3.960 0.002 0.000 0.270 670 G HA3 0.549 4.510 3.960 0.002 0.000 0.270 670 G C -0.127 174.811 174.900 0.063 0.000 1.423 670 G CA -0.239 44.878 45.100 0.029 0.000 1.055 670 G HN 0.141 nan 8.290 nan 0.000 0.536 671 K N -0.806 119.626 120.400 0.053 0.000 2.525 671 K HA 0.508 4.829 4.320 0.002 0.000 0.254 671 K C -1.476 175.195 176.600 0.117 0.000 0.934 671 K CA -0.425 55.947 56.287 0.141 0.000 0.802 671 K CB 2.603 35.264 32.500 0.267 0.000 1.295 671 K HN 0.301 nan 8.250 nan 0.000 0.433 672 I N 2.057 122.733 120.570 0.177 0.000 2.533 672 I HA 0.352 4.524 4.170 0.002 0.000 0.290 672 I C -0.946 175.194 176.117 0.038 0.000 1.056 672 I CA -0.745 60.648 61.300 0.155 0.000 1.057 672 I CB 2.284 40.404 38.000 0.200 0.000 1.240 672 I HN 0.390 nan 8.210 nan 0.000 0.423 673 K N 7.164 127.647 120.400 0.138 0.000 2.426 673 K HA 0.651 4.972 4.320 0.002 0.000 0.254 673 K C -1.601 174.959 176.600 -0.066 0.000 0.936 673 K CA -0.512 55.713 56.287 -0.103 0.000 0.801 673 K CB 1.777 34.237 32.500 -0.066 0.000 1.139 673 K HN 0.553 nan 8.250 nan 0.000 0.424 674 I N 3.182 123.651 120.570 -0.167 0.000 2.354 674 I HA 0.263 4.435 4.170 0.002 0.000 0.292 674 I C -0.442 175.614 176.117 -0.100 0.000 0.989 674 I CA -0.695 60.618 61.300 0.022 0.000 1.188 674 I CB 2.146 40.310 38.000 0.273 0.000 1.342 674 I HN 0.541 nan 8.210 nan 0.000 0.457 675 T N 3.928 118.392 114.554 -0.150 0.000 2.824 675 T HA 0.442 4.793 4.350 0.002 0.000 0.282 675 T C -0.292 174.277 174.700 -0.218 0.000 0.993 675 T CA -0.728 61.195 62.100 -0.294 0.000 0.967 675 T CB 1.577 70.295 68.868 -0.250 0.000 0.960 675 T HN 0.685 nan 8.240 nan 0.000 0.441 676 S N 2.064 117.615 115.700 -0.248 0.000 2.503 676 S HA 0.732 5.203 4.470 0.002 0.000 0.301 676 S C -0.899 173.605 174.600 -0.161 0.000 1.087 676 S CA -0.928 57.188 58.200 -0.141 0.000 1.042 676 S CB 2.207 65.417 63.200 0.016 0.000 1.043 676 S HN 0.801 nan 8.310 nan 0.000 0.489 677 E N 1.157 121.267 120.200 -0.151 0.000 2.246 677 E HA 0.231 4.582 4.350 0.002 0.000 0.266 677 E C -1.792 174.705 176.600 -0.171 0.000 0.880 677 E CA -0.546 55.759 56.400 -0.158 0.000 0.762 677 E CB 1.445 31.052 29.700 -0.155 0.000 1.180 677 E HN 0.635 nan 8.360 nan 0.000 0.416 678 D N 4.985 125.264 120.400 -0.201 0.000 2.338 678 D HA 0.111 4.752 4.640 0.002 0.000 0.255 678 D C -0.072 175.893 176.300 -0.558 0.000 1.237 678 D CA 0.172 54.007 54.000 -0.275 0.000 0.883 678 D CB 0.694 41.366 40.800 -0.213 0.000 1.087 678 D HN 0.584 nan 8.370 nan 0.000 0.485 679 M N 3.838 123.145 119.600 -0.489 0.000 2.673 679 M HA 0.074 4.555 4.480 0.002 0.000 0.334 679 M C -0.303 175.728 176.300 -0.448 0.000 1.211 679 M CA -0.511 54.421 55.300 -0.613 0.000 0.962 679 M CB 0.289 32.765 32.600 -0.208 0.000 1.343 679 M HN 0.392 nan 8.290 nan 0.000 0.511 680 Y N -2.334 117.971 120.300 0.009 0.000 2.755 680 Y HA -0.417 4.134 4.550 0.002 0.000 0.475 680 Y C 2.109 178.017 175.900 0.014 0.000 1.193 680 Y CA 1.927 60.033 58.100 0.009 0.000 2.708 680 Y CB -2.021 36.443 38.460 0.007 0.000 1.089 680 Y HN 0.401 nan 8.280 nan 0.000 0.584 681 T N -0.161 114.488 114.554 0.159 0.000 3.060 681 T HA 0.347 4.699 4.350 0.002 0.000 0.249 681 T C 0.217 174.955 174.700 0.064 0.000 1.079 681 T CA 0.619 62.776 62.100 0.096 0.000 1.013 681 T CB 0.233 69.155 68.868 0.091 0.000 0.975 681 T HN 0.693 nan 8.240 nan 0.000 0.518 682 K N 0.355 120.777 120.400 0.037 0.000 2.533 682 K HA 0.693 5.015 4.320 0.002 0.000 0.272 682 K C -1.336 175.253 176.600 -0.019 0.000 0.985 682 K CA -1.149 55.157 56.287 0.032 0.000 0.876 682 K CB 2.219 34.755 32.500 0.060 0.000 1.452 682 K HN 0.030 nan 8.250 nan 0.000 0.439 683 V N -1.856 118.057 119.914 -0.002 0.000 2.815 683 V HA 0.690 4.811 4.120 0.002 0.000 0.314 683 V C -0.741 175.321 176.094 -0.054 0.000 1.064 683 V CA -0.969 61.303 62.300 -0.047 0.000 0.952 683 V CB 1.676 33.477 31.823 -0.036 0.000 1.020 683 V HN 0.918 nan 8.190 nan 0.000 0.439 684 R N 2.266 122.692 120.500 -0.123 0.000 2.534 684 R HA 0.814 5.155 4.340 0.002 0.000 0.301 684 R C -1.978 174.126 176.300 -0.327 0.000 0.961 684 R CA -0.500 55.485 56.100 -0.192 0.000 0.871 684 R CB 2.194 32.423 30.300 -0.118 0.000 1.170 684 R HN 0.753 nan 8.270 nan 0.000 0.446 685 V N 2.912 122.451 119.914 -0.625 0.000 2.540 685 V HA 0.427 4.548 4.120 0.002 0.000 0.302 685 V C -0.592 175.186 176.094 -0.525 0.000 1.035 685 V CA -0.640 61.281 62.300 -0.632 0.000 0.873 685 V CB 2.068 33.324 31.823 -0.945 0.000 0.992 685 V HN 0.814 nan 8.190 nan 0.000 0.428 686 S N 3.225 118.761 115.700 -0.275 0.000 2.473 686 S HA 0.680 5.151 4.470 0.002 0.000 0.307 686 S C -0.571 174.012 174.600 -0.030 0.000 1.094 686 S CA -0.575 57.528 58.200 -0.163 0.000 1.070 686 S CB 1.872 64.987 63.200 -0.141 0.000 1.019 686 S HN 0.449 nan 8.310 nan 0.000 0.480 687 V N 3.617 123.568 119.914 0.061 0.000 2.326 687 V HA 0.391 4.512 4.120 0.002 0.000 0.281 687 V C -0.853 175.360 176.094 0.198 0.000 1.015 687 V CA -0.664 61.714 62.300 0.131 0.000 0.823 687 V CB 0.620 32.524 31.823 0.134 0.000 1.009 687 V HN 0.937 nan 8.190 nan 0.000 0.436 688 W N 7.299 128.594 121.300 -0.009 0.000 2.551 688 W HA 0.653 5.315 4.660 0.002 0.000 0.330 688 W C -0.193 176.328 176.519 0.004 0.000 1.063 688 W CA -0.316 57.027 57.345 -0.004 0.000 1.222 688 W CB 1.314 30.745 29.460 -0.049 0.000 1.349 688 W HN 0.659 nan 8.180 nan 0.000 0.536 689 N N 3.291 121.475 118.700 -0.861 0.000 2.229 689 N HA 0.343 5.084 4.740 0.002 0.000 0.298 689 N C -1.255 173.247 175.510 -1.680 0.000 1.114 689 N CA -0.670 51.803 53.050 -0.961 0.000 0.776 689 N CB 1.700 39.943 38.487 -0.406 0.000 1.501 689 N HN 0.404 nan 8.380 nan 0.000 0.474 690 S N 0.178 115.105 115.700 -1.289 0.000 2.549 690 S HA 0.676 5.147 4.470 0.002 0.000 0.279 690 S C 0.616 175.004 174.600 -0.352 0.000 1.321 690 S CA 0.238 58.038 58.200 -0.667 0.000 1.054 690 S CB 0.472 63.572 63.200 -0.166 0.000 0.899 690 S HN 1.125 nan 8.310 nan 0.000 0.497 691 G N 1.695 110.359 108.800 -0.226 0.000 2.324 691 G HA2 0.429 4.390 3.960 0.002 0.000 0.293 691 G HA3 0.429 4.390 3.960 0.002 0.000 0.293 691 G C -3.529 171.322 174.900 -0.080 0.000 1.297 691 G CA -0.906 44.114 45.100 -0.132 0.000 0.853 691 G HN 0.655 nan 8.290 nan 0.000 0.535 692 P HA 0.363 nan 4.420 nan 0.000 0.274 692 P C -2.397 174.895 177.300 -0.015 0.000 1.231 692 P CA -0.911 62.178 63.100 -0.018 0.000 0.790 692 P CB 0.644 32.340 31.700 -0.006 0.000 0.951 693 P HA 0.297 nan 4.420 nan 0.000 0.274 693 P C -0.285 177.024 177.300 0.015 0.000 1.256 693 P CA -0.193 62.911 63.100 0.006 0.000 0.795 693 P CB 0.763 32.473 31.700 0.017 0.000 1.038 694 I N 2.132 122.710 120.570 0.013 0.000 2.321 694 I HA 0.242 4.413 4.170 0.002 0.000 0.291 694 I C -1.852 174.277 176.117 0.020 0.000 0.998 694 I CA -2.481 58.833 61.300 0.024 0.000 1.227 694 I CB 1.357 39.367 38.000 0.016 0.000 1.368 694 I HN 0.194 nan 8.210 nan 0.000 0.466 695 P HA 0.076 nan 4.420 nan 0.000 0.272 695 P C 0.300 177.610 177.300 0.016 0.000 1.223 695 P CA -0.199 62.915 63.100 0.023 0.000 0.784 695 P CB 1.017 32.734 31.700 0.029 0.000 0.923 696 E N 1.694 121.904 120.200 0.016 0.000 2.130 696 E HA -0.206 4.146 4.350 0.002 0.000 0.196 696 E C 1.500 178.104 176.600 0.006 0.000 0.998 696 E CA 1.459 57.867 56.400 0.014 0.000 0.806 696 E CB -0.215 29.493 29.700 0.013 0.000 0.738 696 E HN 0.600 nan 8.360 nan 0.000 0.459 697 E N 0.201 120.403 120.200 0.004 0.000 2.516 697 E HA -0.095 4.256 4.350 0.002 0.000 0.199 697 E C 1.719 178.296 176.600 -0.038 0.000 1.069 697 E CA 0.386 56.782 56.400 -0.007 0.000 0.876 697 E CB -0.168 29.534 29.700 0.004 0.000 0.843 697 E HN 0.325 nan 8.360 nan 0.000 0.530 698 L N -0.113 121.083 121.223 -0.045 0.000 2.858 698 L HA 0.224 4.565 4.340 0.002 0.000 0.251 698 L C 1.981 178.801 176.870 -0.084 0.000 1.149 698 L CA -0.190 54.575 54.840 -0.126 0.000 0.955 698 L CB 0.225 42.224 42.059 -0.099 0.000 1.289 698 L HN -0.079 nan 8.230 nan 0.000 0.542 699 K N 0.381 120.780 120.400 -0.001 0.000 2.280 699 K HA -0.111 4.210 4.320 0.002 0.000 0.202 699 K C 1.427 178.142 176.600 0.191 0.000 1.047 699 K CA 0.906 57.240 56.287 0.079 0.000 0.942 699 K CB 0.310 32.857 32.500 0.078 0.000 0.739 699 K HN 0.258 nan 8.250 nan 0.000 0.457 700 E N 0.250 120.519 120.200 0.115 0.000 2.201 700 E HA -0.045 4.307 4.350 0.002 0.000 0.193 700 E C 1.704 178.383 176.600 0.132 0.000 0.957 700 E CA 0.476 56.982 56.400 0.177 0.000 0.858 700 E CB 0.129 29.872 29.700 0.073 0.000 0.816 700 E HN 0.110 nan 8.360 nan 0.000 0.475 701 K N 1.675 122.029 120.400 -0.076 0.000 2.103 701 K HA -0.119 4.202 4.320 0.002 0.000 0.207 701 K C 2.291 178.641 176.600 -0.418 0.000 1.048 701 K CA 1.387 57.500 56.287 -0.290 0.000 0.930 701 K CB -0.340 31.834 32.500 -0.543 0.000 0.716 701 K HN 0.190 nan 8.250 nan 0.000 0.444 702 I N -2.293 118.050 120.570 -0.378 0.000 2.530 702 I HA -0.185 3.986 4.170 0.002 0.000 0.257 702 I C 1.041 177.066 176.117 -0.154 0.000 1.179 702 I CA 1.267 62.428 61.300 -0.231 0.000 1.440 702 I CB -0.400 37.496 38.000 -0.173 0.000 1.087 702 I HN -0.042 nan 8.210 nan 0.000 0.440 703 F N 1.568 121.551 119.950 0.056 0.000 2.797 703 F HA 0.220 4.748 4.527 0.002 0.000 0.302 703 F C 1.432 177.267 175.800 0.058 0.000 1.130 703 F CA -0.028 58.021 58.000 0.081 0.000 1.387 703 F CB -0.238 38.813 39.000 0.085 0.000 1.107 703 F HN -0.076 nan 8.300 nan 0.000 0.577 704 S N 1.575 117.383 115.700 0.181 0.000 2.548 704 S HA 0.207 4.678 4.470 0.002 0.000 0.277 704 S C -2.273 172.402 174.600 0.124 0.000 1.315 704 S CA -1.155 57.129 58.200 0.139 0.000 1.050 704 S CB 0.564 63.840 63.200 0.127 0.000 0.918 704 S HN -0.169 nan 8.310 nan 0.000 0.497 705 P HA 0.164 nan 4.420 nan 0.000 0.264 705 P C 0.132 177.411 177.300 -0.036 0.000 1.193 705 P CA 0.207 63.217 63.100 -0.150 0.000 0.763 705 P CB -0.033 31.466 31.700 -0.334 0.000 0.810 706 F N -0.696 119.305 119.950 0.086 0.000 2.517 706 F HA -0.213 4.315 4.527 0.002 0.000 0.434 706 F C 0.441 176.277 175.800 0.060 0.000 0.564 706 F CA 0.063 58.096 58.000 0.056 0.000 1.414 706 F CB -2.731 36.296 39.000 0.045 0.000 2.009 706 F HN 0.246 nan 8.300 nan 0.000 0.274 707 F N 2.290 122.338 119.950 0.163 0.000 2.506 707 F HA 0.466 4.994 4.527 0.002 0.000 0.371 707 F C 0.562 176.400 175.800 0.062 0.000 1.078 707 F CA 0.794 58.851 58.000 0.095 0.000 1.195 707 F CB 0.798 39.837 39.000 0.066 0.000 1.099 707 F HN -0.013 nan 8.300 nan 0.000 0.548 708 T N 3.241 117.342 114.554 -0.756 0.000 2.923 708 T HA 0.303 4.654 4.350 0.002 0.000 0.311 708 T C 0.338 174.663 174.700 -0.624 0.000 1.183 708 T CA -0.014 61.793 62.100 -0.488 0.000 1.020 708 T CB 1.347 70.100 68.868 -0.191 0.000 1.165 708 T HN 0.663 nan 8.240 nan 0.000 0.482 709 T N 0.560 114.906 114.554 -0.346 0.000 3.105 709 T HA 0.414 4.765 4.350 0.002 0.000 0.253 709 T C 0.232 174.857 174.700 -0.126 0.000 1.047 709 T CA -0.257 61.715 62.100 -0.214 0.000 0.944 709 T CB -0.191 68.630 68.868 -0.078 0.000 1.016 709 T HN 0.479 nan 8.240 nan 0.000 0.544 710 K N 1.148 121.475 120.400 -0.121 0.000 2.182 710 K HA 0.466 4.788 4.320 0.002 0.000 0.262 710 K C 0.764 177.318 176.600 -0.075 0.000 0.957 710 K CA -0.607 55.634 56.287 -0.078 0.000 0.842 710 K CB 1.494 33.958 32.500 -0.060 0.000 1.099 710 K HN -0.129 nan 8.250 nan 0.000 0.438 711 T N 1.178 115.697 114.554 -0.058 0.000 2.665 711 T HA -0.155 4.196 4.350 0.002 0.000 0.268 711 T C 0.990 175.658 174.700 -0.053 0.000 1.035 711 T CA 1.372 63.440 62.100 -0.054 0.000 1.151 711 T CB 0.005 68.848 68.868 -0.041 0.000 0.862 711 T HN 0.473 nan 8.240 nan 0.000 0.438 712 Q N 0.907 120.681 119.800 -0.044 0.000 2.201 712 Q HA 0.314 4.655 4.340 0.002 0.000 0.236 712 Q C 0.652 176.632 176.000 -0.034 0.000 0.857 712 Q CA -0.223 55.557 55.803 -0.038 0.000 1.025 712 Q CB 0.306 29.027 28.738 -0.029 0.000 1.124 712 Q HN 0.477 nan 8.270 nan 0.000 0.473 713 G N 0.831 109.605 108.800 -0.043 0.000 2.380 713 G HA2 0.128 4.089 3.960 0.002 0.000 0.242 713 G HA3 0.128 4.089 3.960 0.002 0.000 0.242 713 G C 1.121 176.016 174.900 -0.008 0.000 1.298 713 G CA 0.268 45.349 45.100 -0.033 0.000 0.878 713 G HN 0.278 nan 8.290 nan 0.000 0.542 714 T N -0.581 113.989 114.554 0.026 0.000 2.904 714 T HA 0.142 4.493 4.350 0.002 0.000 0.267 714 T C 2.086 176.887 174.700 0.170 0.000 1.059 714 T CA 1.136 63.291 62.100 0.092 0.000 1.137 714 T CB -0.292 68.631 68.868 0.092 0.000 0.879 714 T HN 2.037 nan 8.240 nan 0.000 0.467 715 G N 1.138 109.996 108.800 0.096 0.000 2.198 715 G HA2 -0.219 3.742 3.960 0.002 0.000 0.260 715 G HA3 -0.219 3.742 3.960 0.002 0.000 0.260 715 G C 0.524 175.490 174.900 0.110 0.000 1.025 715 G CA 0.611 45.783 45.100 0.119 0.000 0.769 715 G HN 0.595 nan 8.290 nan 0.000 0.507 716 L N -0.759 120.504 121.223 0.066 0.000 2.672 716 L HA 0.279 4.621 4.340 0.002 0.000 0.236 716 L C 2.816 179.687 176.870 0.001 0.000 1.092 716 L CA 0.708 55.555 54.840 0.013 0.000 0.887 716 L CB -0.237 41.831 42.059 0.015 0.000 1.168 716 L HN 0.260 nan 8.230 nan 0.000 0.502 717 G N 1.011 109.807 108.800 -0.007 0.000 2.476 717 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 717 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 717 G C 1.498 176.380 174.900 -0.030 0.000 1.164 717 G CA 0.821 45.901 45.100 -0.032 0.000 0.768 717 G HN 0.219 nan 8.290 nan 0.000 0.560 718 L N 1.243 122.442 121.223 -0.040 0.000 2.270 718 L HA 0.012 4.353 4.340 0.002 0.000 0.210 718 L C 3.245 180.221 176.870 0.176 0.000 1.104 718 L CA 1.067 55.909 54.840 0.003 0.000 0.804 718 L CB -0.198 41.714 42.059 -0.245 0.000 0.937 718 L HN 0.423 nan 8.230 nan 0.000 0.450 719 S N 0.096 115.861 115.700 0.108 0.000 2.383 719 S HA -0.127 4.344 4.470 0.002 0.000 0.227 719 S C 1.899 176.543 174.600 0.073 0.000 1.026 719 S CA 0.738 59.005 58.200 0.112 0.000 0.981 719 S CB -0.529 62.688 63.200 0.029 0.000 0.818 719 S HN 0.315 nan 8.310 nan 0.000 0.472 720 I N 1.343 121.935 120.570 0.038 0.000 2.179 720 I HA -0.193 3.978 4.170 0.002 0.000 0.242 720 I C 2.647 178.785 176.117 0.035 0.000 1.088 720 I CA 0.986 62.299 61.300 0.022 0.000 1.357 720 I CB -0.618 37.384 38.000 0.003 0.000 1.051 720 I HN 0.396 nan 8.210 nan 0.000 0.409 721 C N 0.238 119.569 119.300 0.052 0.000 2.398 721 C HA -0.218 4.243 4.460 0.002 0.000 0.276 721 C C 2.979 178.018 174.990 0.082 0.000 1.222 721 C CA 1.251 60.299 59.018 0.051 0.000 1.746 721 C CB -1.204 26.599 27.740 0.103 0.000 2.039 721 C HN 0.457 nan 8.230 nan 0.000 0.470 722 R N 1.141 121.738 120.500 0.161 0.000 2.081 722 R HA -0.149 4.192 4.340 0.002 0.000 0.235 722 R C 2.315 178.652 176.300 0.062 0.000 1.131 722 R CA 1.643 57.804 56.100 0.102 0.000 0.960 722 R CB -0.352 30.013 30.300 0.108 0.000 0.856 722 R HN 0.535 nan 8.270 nan 0.000 0.436 723 K N 0.387 120.824 120.400 0.062 0.000 2.032 723 K HA -0.164 4.158 4.320 0.002 0.000 0.209 723 K C 1.962 178.602 176.600 0.067 0.000 1.048 723 K CA 1.836 58.153 56.287 0.050 0.000 0.927 723 K CB -0.116 32.406 32.500 0.036 0.000 0.712 723 K HN 0.231 nan 8.250 nan 0.000 0.441 724 I N 0.993 121.601 120.570 0.063 0.000 2.202 724 I HA -0.266 3.905 4.170 0.002 0.000 0.242 724 I C 2.222 178.443 176.117 0.173 0.000 1.091 724 I CA 0.654 62.018 61.300 0.107 0.000 1.368 724 I CB -0.142 37.879 38.000 0.034 0.000 1.058 724 I HN 0.168 nan 8.210 nan 0.000 0.410 725 I N 0.606 121.202 120.570 0.044 0.000 2.233 725 I HA -0.189 3.983 4.170 0.002 0.000 0.243 725 I C 2.421 178.615 176.117 0.129 0.000 1.093 725 I CA 1.737 63.055 61.300 0.031 0.000 1.380 725 I CB -1.136 36.836 38.000 -0.045 0.000 1.067 725 I HN 0.322 nan 8.210 nan 0.000 0.413 726 E N 0.382 120.638 120.200 0.094 0.000 2.057 726 E HA -0.135 4.216 4.350 0.002 0.000 0.190 726 E C 1.658 178.307 176.600 0.082 0.000 0.969 726 E CA 0.835 57.285 56.400 0.082 0.000 0.812 726 E CB 0.094 29.817 29.700 0.038 0.000 0.777 726 E HN 0.399 nan 8.360 nan 0.000 0.455 727 D N 0.775 121.218 120.400 0.073 0.000 2.110 727 D HA -0.124 4.518 4.640 0.002 0.000 0.202 727 D C 1.826 178.164 176.300 0.063 0.000 0.975 727 D CA 0.887 54.920 54.000 0.056 0.000 0.839 727 D CB -0.161 40.664 40.800 0.042 0.000 0.996 727 D HN 0.130 nan 8.370 nan 0.000 0.464 728 E N -0.437 119.816 120.200 0.088 0.000 2.072 728 E HA -0.153 4.199 4.350 0.002 0.000 0.190 728 E C 1.131 177.731 176.600 -0.001 0.000 0.982 728 E CA 0.932 57.362 56.400 0.050 0.000 0.803 728 E CB 0.119 29.852 29.700 0.055 0.000 0.755 728 E HN 0.326 nan 8.360 nan 0.000 0.453 729 H N -1.880 117.281 119.070 0.151 0.000 2.705 729 H HA 0.287 4.844 4.556 0.002 0.000 0.269 729 H C 0.810 176.218 175.328 0.133 0.000 0.998 729 H CA 0.589 56.749 56.048 0.187 0.000 1.193 729 H CB 1.504 31.358 29.762 0.153 0.000 1.485 729 H HN 0.328 nan 8.280 nan 0.000 0.521 730 G N 0.505 109.412 108.800 0.178 0.000 2.160 730 G HA2 -0.241 3.720 3.960 0.002 0.000 0.251 730 G HA3 -0.241 3.720 3.960 0.002 0.000 0.251 730 G C 0.721 175.701 174.900 0.134 0.000 1.008 730 G CA 0.317 45.490 45.100 0.121 0.000 0.724 730 G HN 0.732 nan 8.290 nan 0.000 0.514 731 G N -1.222 107.679 108.800 0.168 0.000 2.736 731 G HA2 0.687 4.649 3.960 0.002 0.000 0.229 731 G HA3 0.687 4.649 3.960 0.002 0.000 0.229 731 G C -0.417 174.581 174.900 0.163 0.000 1.380 731 G CA -0.499 44.707 45.100 0.177 0.000 1.040 731 G HN 0.277 nan 8.290 nan 0.000 0.568 732 K N -0.627 119.912 120.400 0.231 0.000 2.464 732 K HA 0.566 4.887 4.320 0.002 0.000 0.253 732 K C -1.577 175.259 176.600 0.394 0.000 0.933 732 K CA -0.483 55.964 56.287 0.267 0.000 0.801 732 K CB 2.555 35.224 32.500 0.282 0.000 1.271 732 K HN 0.453 nan 8.250 nan 0.000 0.430 733 I N 2.396 123.161 120.570 0.325 0.000 2.619 733 I HA 0.649 4.820 4.170 0.002 0.000 0.292 733 I C -1.853 174.454 176.117 0.318 0.000 1.100 733 I CA -0.515 60.978 61.300 0.321 0.000 1.043 733 I CB 1.341 39.479 38.000 0.231 0.000 1.239 733 I HN 0.785 nan 8.210 nan 0.000 0.420 734 W N 4.644 126.004 121.300 0.100 0.000 2.988 734 W HA 0.739 5.400 4.660 0.002 0.000 0.355 734 W C -1.962 174.590 176.519 0.055 0.000 1.233 734 W CA -0.870 56.513 57.345 0.062 0.000 1.176 734 W CB 1.037 30.485 29.460 -0.021 0.000 1.477 734 W HN 0.503 nan 8.180 nan 0.000 0.582 735 T N 0.799 115.394 114.554 0.068 0.000 2.893 735 T HA 0.591 4.942 4.350 0.002 0.000 0.291 735 T C -1.304 173.352 174.700 -0.074 0.000 1.028 735 T CA -0.337 61.520 62.100 -0.404 0.000 0.995 735 T CB 1.494 69.811 68.868 -0.919 0.000 1.051 735 T HN 0.585 nan 8.240 nan 0.000 0.470 736 E N 2.413 122.535 120.200 -0.130 0.000 2.343 736 E HA 0.425 4.776 4.350 0.002 0.000 0.270 736 E C -0.925 175.667 176.600 -0.014 0.000 0.895 736 E CA -1.186 55.221 56.400 0.012 0.000 0.767 736 E CB 1.284 31.043 29.700 0.099 0.000 1.248 736 E HN 0.499 nan 8.360 nan 0.000 0.440 737 N N 2.301 121.016 118.700 0.026 0.000 2.419 737 N HA 0.330 5.071 4.740 0.002 0.000 0.264 737 N C -0.839 174.729 175.510 0.097 0.000 1.031 737 N CA -0.354 52.726 53.050 0.050 0.000 0.951 737 N CB 0.796 39.305 38.487 0.037 0.000 1.101 737 N HN 0.212 nan 8.380 nan 0.000 0.488 738 R N 2.191 122.796 120.500 0.176 0.000 2.533 738 R HA 0.251 4.592 4.340 0.002 0.000 0.288 738 R C 0.475 176.947 176.300 0.286 0.000 1.039 738 R CA -0.423 55.792 56.100 0.191 0.000 0.909 738 R CB 1.405 31.812 30.300 0.178 0.000 1.195 738 R HN 0.677 nan 8.270 nan 0.000 0.438 739 E N 1.294 121.583 120.200 0.149 0.000 3.259 739 E HA -0.294 4.057 4.350 0.002 0.000 0.332 739 E C 0.102 176.829 176.600 0.211 0.000 1.477 739 E CA 1.208 57.697 56.400 0.149 0.000 1.742 739 E CB -0.793 28.971 29.700 0.107 0.000 1.842 739 E HN 0.745 nan 8.360 nan 0.000 0.499 740 N N 2.366 121.242 118.700 0.294 0.000 2.558 740 N HA 0.294 5.036 4.740 0.002 0.000 0.281 740 N C 0.188 175.810 175.510 0.185 0.000 1.219 740 N CA 0.735 53.910 53.050 0.209 0.000 0.942 740 N CB 0.965 39.553 38.487 0.168 0.000 1.241 740 N HN 0.602 nan 8.380 nan 0.000 0.511 741 G N -1.108 107.816 108.800 0.206 0.000 2.570 741 G HA2 0.482 4.443 3.960 0.002 0.000 0.310 741 G HA3 0.482 4.443 3.960 0.002 0.000 0.310 741 G C -2.067 172.778 174.900 -0.092 0.000 1.266 741 G CA -0.433 44.587 45.100 -0.133 0.000 0.825 741 G HN 0.040 nan 8.290 nan 0.000 0.483 742 V N -0.229 119.470 119.914 -0.359 0.000 2.638 742 V HA 0.691 4.812 4.120 0.002 0.000 0.306 742 V C -0.728 175.300 176.094 -0.110 0.000 1.052 742 V CA -0.783 61.432 62.300 -0.143 0.000 0.885 742 V CB 1.569 33.346 31.823 -0.077 0.000 0.999 742 V HN 0.794 nan 8.190 nan 0.000 0.424 743 V N 5.491 125.413 119.914 0.014 0.000 2.495 743 V HA 0.653 4.775 4.120 0.002 0.000 0.298 743 V C -1.278 174.722 176.094 -0.157 0.000 1.031 743 V CA -0.371 61.975 62.300 0.075 0.000 0.871 743 V CB 1.657 33.572 31.823 0.153 0.000 0.988 743 V HN 0.662 nan 8.190 nan 0.000 0.432 744 F N 6.692 126.612 119.950 -0.050 0.000 2.415 744 F HA 0.631 5.159 4.527 0.002 0.000 0.348 744 F C 0.279 175.968 175.800 -0.185 0.000 1.119 744 F CA -0.493 57.461 58.000 -0.077 0.000 1.069 744 F CB 1.490 40.499 39.000 0.016 0.000 1.124 744 F HN 0.262 nan 8.300 nan 0.000 0.472 745 I N 5.013 125.369 120.570 -0.356 0.000 2.433 745 I HA 0.429 4.600 4.170 0.002 0.000 0.292 745 I C -0.871 174.982 176.117 -0.440 0.000 1.001 745 I CA -0.920 60.011 61.300 -0.616 0.000 1.119 745 I CB 1.552 38.789 38.000 -1.271 0.000 1.289 745 I HN 0.409 nan 8.210 nan 0.000 0.438 746 F N 3.160 122.960 119.950 -0.250 0.000 2.577 746 F HA 0.774 5.302 4.527 0.002 0.000 0.318 746 F C -0.849 174.946 175.800 -0.009 0.000 1.065 746 F CA -0.797 57.153 58.000 -0.083 0.000 0.929 746 F CB 1.317 40.326 39.000 0.015 0.000 1.237 746 F HN 0.346 nan 8.300 nan 0.000 0.468 747 E N 3.832 124.245 120.200 0.354 0.000 2.248 747 E HA 0.622 4.973 4.350 0.002 0.000 0.267 747 E C -1.073 175.713 176.600 0.309 0.000 0.877 747 E CA -0.938 55.618 56.400 0.259 0.000 0.759 747 E CB 3.128 32.982 29.700 0.258 0.000 1.182 747 E HN 0.772 nan 8.360 nan 0.000 0.418 748 I N -1.265 119.458 120.570 0.254 0.000 2.785 748 I HA 0.630 4.801 4.170 0.002 0.000 0.302 748 I C -2.700 173.509 176.117 0.154 0.000 1.069 748 I CA -3.050 58.377 61.300 0.211 0.000 1.045 748 I CB 2.098 40.212 38.000 0.190 0.000 1.236 748 I HN 0.210 nan 8.210 nan 0.000 0.429 749 P HA 0.129 nan 4.420 nan 0.000 0.269 749 P C -0.307 177.057 177.300 0.107 0.000 1.209 749 P CA -0.177 62.993 63.100 0.117 0.000 0.776 749 P CB 0.960 32.730 31.700 0.117 0.000 0.876 750 K N 0.212 120.653 120.400 0.068 0.000 2.147 750 K HA -0.034 4.287 4.320 0.002 0.000 0.205 750 K C 1.012 177.647 176.600 0.057 0.000 1.049 750 K CA 1.440 57.751 56.287 0.040 0.000 0.936 750 K CB -0.271 32.243 32.500 0.023 0.000 0.722 750 K HN 0.665 nan 8.250 nan 0.000 0.446 751 T N -0.775 113.824 114.554 0.075 0.000 2.912 751 T HA 0.380 4.731 4.350 0.002 0.000 0.299 751 T C -3.024 171.727 174.700 0.085 0.000 1.052 751 T CA -2.509 59.642 62.100 0.085 0.000 0.996 751 T CB 2.276 71.176 68.868 0.053 0.000 1.070 751 T HN -0.285 nan 8.240 nan 0.000 0.465 752 P HA 0.211 nan 4.420 nan 0.000 0.266 752 P C -0.380 176.924 177.300 0.007 0.000 1.195 752 P CA -0.107 63.014 63.100 0.035 0.000 0.768 752 P CB 0.277 31.924 31.700 -0.090 0.000 0.838 753 E N 1.883 122.091 120.200 0.013 0.000 2.257 753 E HA 0.073 4.424 4.350 0.002 0.000 0.278 753 E C 0.014 176.609 176.600 -0.009 0.000 1.049 753 E CA -0.406 56.000 56.400 0.011 0.000 0.876 753 E CB 0.356 30.069 29.700 0.021 0.000 1.035 753 E HN 0.199 nan 8.360 nan 0.000 0.419 754 K N 2.870 123.266 120.400 -0.008 0.000 2.451 754 K HA 0.012 4.333 4.320 0.002 0.000 0.280 754 K C -0.081 176.512 176.600 -0.013 0.000 1.020 754 K CA 0.424 56.702 56.287 -0.015 0.000 1.008 754 K CB 0.469 32.964 32.500 -0.009 0.000 0.917 754 K HN 0.337 nan 8.250 nan 0.000 0.478 755 R N 0.000 120.489 120.500 -0.019 0.000 2.786 755 R HA 0.000 4.341 4.340 0.002 0.000 0.208 755 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 755 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 755 R HN 0.000 nan 8.270 nan 0.000 0.535