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 2ox9_1_A DATA FIRST_RESID 606 DATA SEQUENCE GcPPHWKNFT DKcYYFSLEK EIFEDAKLFc EDKSSHLVFI NSREEQQWIK DATA SEQUENCE KHTVGRESHW IGLTDSEQES EWKWLDGSPV DYKNWKAGQP DNWGSGHGPG DATA SEQUENCE EDcAGLIYAG QWNDFQcDEI NNFIcEKERE 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 606 G HA2 0.000 nan 3.960 nan 0.000 0.244 606 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 606 G C 0.000 174.897 174.900 -0.005 0.000 0.946 606 G CA 0.000 45.103 45.100 0.005 0.000 0.502 607 c N 1.549 120.171 118.600 0.037 0.000 2.358 607 c HA 0.732 5.302 4.570 0.000 0.000 0.354 607 c C -1.644 172.467 174.090 0.035 0.000 1.183 607 c CA -1.175 55.171 56.329 0.028 0.000 2.150 607 c CB 1.432 44.040 42.510 0.164 0.000 2.361 607 c HN 0.302 nan 8.230 nan 0.000 0.535 608 P HA 0.215 nan 4.420 nan 0.000 0.271 608 P C -2.489 174.944 177.300 0.222 0.000 1.233 608 P CA -0.630 62.471 63.100 0.002 0.000 0.789 608 P CB -0.266 31.325 31.700 -0.183 0.000 0.951 609 P HA -0.023 nan 4.420 nan 0.000 0.269 609 P C -0.309 177.239 177.300 0.413 0.000 1.209 609 P CA 0.455 63.670 63.100 0.191 0.000 0.776 609 P CB 0.219 31.959 31.700 0.067 0.000 0.876 610 H N -2.605 116.653 119.070 0.314 0.000 4.059 610 H HA -0.141 4.415 4.556 0.000 0.000 0.139 610 H C -0.566 174.939 175.328 0.294 0.000 0.756 610 H CA 1.396 57.622 56.048 0.296 0.000 1.257 610 H CB -1.979 27.953 29.762 0.284 0.000 0.775 610 H HN 0.398 nan 8.280 nan 0.000 0.511 611 W N 2.151 123.648 121.300 0.328 0.000 2.512 611 W HA 0.602 5.262 4.660 0.000 0.000 0.335 611 W C -0.113 176.581 176.519 0.292 0.000 1.088 611 W CA -0.596 56.939 57.345 0.317 0.000 1.236 611 W CB 0.836 30.422 29.460 0.210 0.000 1.307 611 W HN -0.229 nan 8.180 nan 0.000 0.567 612 K N 3.050 123.795 120.400 0.575 0.000 2.156 612 K HA 0.300 4.620 4.320 0.000 0.000 0.254 612 K C -0.212 176.766 176.600 0.629 0.000 0.950 612 K CA -0.859 55.766 56.287 0.563 0.000 0.849 612 K CB 1.360 34.192 32.500 0.554 0.000 1.100 612 K HN 0.581 nan 8.250 nan 0.000 0.434 613 N N 1.390 120.373 118.700 0.472 0.000 2.443 613 N HA 0.409 5.149 4.740 0.000 0.000 0.295 613 N C -1.195 174.364 175.510 0.081 0.000 1.076 613 N CA -0.407 52.816 53.050 0.287 0.000 0.919 613 N CB 1.377 39.965 38.487 0.168 0.000 1.176 613 N HN 0.372 nan 8.380 nan 0.000 0.487 614 F N 1.791 121.547 119.950 -0.323 0.000 2.653 614 F HA 0.290 4.818 4.527 0.000 0.000 0.327 614 F C 0.627 176.249 175.800 -0.298 0.000 1.195 614 F CA 0.537 58.097 58.000 -0.732 0.000 0.993 614 F CB 0.588 38.589 39.000 -1.664 0.000 1.259 614 F HN 1.027 nan 8.300 nan 0.000 0.478 615 T N 1.848 115.946 114.554 -0.760 0.000 14.090 615 T HA -0.306 4.044 4.350 0.000 0.000 0.418 615 T C 0.407 174.954 174.700 -0.255 0.000 1.441 615 T CA 1.301 63.081 62.100 -0.534 0.000 2.331 615 T CB -1.342 67.154 68.868 -0.620 0.000 2.757 615 T HN 0.885 nan 8.240 nan 0.000 0.287 616 D N 2.005 122.292 120.400 -0.187 0.000 2.491 616 D HA 0.298 4.938 4.640 0.000 0.000 0.228 616 D C 0.169 176.411 176.300 -0.097 0.000 1.183 616 D CA -0.449 53.481 54.000 -0.117 0.000 0.827 616 D CB 0.122 40.861 40.800 -0.101 0.000 0.989 616 D HN 0.521 nan 8.370 nan 0.000 0.494 617 K N -0.261 120.093 120.400 -0.076 0.000 2.350 617 K HA 0.537 4.857 4.320 0.000 0.000 0.241 617 K C -0.797 175.764 176.600 -0.067 0.000 0.994 617 K CA -0.614 55.597 56.287 -0.128 0.000 0.839 617 K CB 2.073 34.455 32.500 -0.196 0.000 1.244 617 K HN 0.040 nan 8.250 nan 0.000 0.443 618 c N 1.399 119.890 118.600 -0.181 0.000 2.498 618 c HA 0.630 5.200 4.570 0.000 0.000 0.316 618 c C -1.032 173.137 174.090 0.132 0.000 1.209 618 c CA -0.868 55.530 56.329 0.116 0.000 1.518 618 c CB -0.119 42.434 42.510 0.071 0.000 2.147 618 c HN 0.640 nan 8.230 nan 0.000 0.483 619 Y N 0.686 121.264 120.300 0.463 0.000 2.499 619 Y HA 0.552 5.102 4.550 0.001 0.000 0.347 619 Y C -0.451 175.365 175.900 -0.141 0.000 0.987 619 Y CA -0.908 57.284 58.100 0.153 0.000 1.044 619 Y CB 1.079 39.512 38.460 -0.046 0.000 1.245 619 Y HN 0.664 nan 8.280 nan 0.000 0.461 620 Y N 3.000 122.883 120.300 -0.694 0.000 2.326 620 Y HA 0.552 5.103 4.550 0.001 0.000 0.331 620 Y C -1.873 173.604 175.900 -0.705 0.000 0.962 620 Y CA -2.153 55.367 58.100 -0.966 0.000 1.167 620 Y CB 0.434 37.901 38.460 -1.656 0.000 1.148 620 Y HN 0.498 nan 8.280 nan 0.000 0.463 621 F N 5.062 124.547 119.950 -0.776 0.000 2.334 621 F HA 0.271 4.798 4.527 0.000 0.000 0.365 621 F C 0.837 176.033 175.800 -1.006 0.000 1.124 621 F CA -0.658 56.948 58.000 -0.658 0.000 1.166 621 F CB 0.553 39.297 39.000 -0.426 0.000 1.355 621 F HN 0.532 nan 8.300 nan 0.000 0.532 622 S N 3.528 118.570 115.700 -1.097 0.000 2.558 622 S HA 0.100 4.570 4.470 0.000 0.000 0.287 622 S C 0.727 174.944 174.600 -0.639 0.000 1.321 622 S CA -0.383 57.096 58.200 -1.202 0.000 1.048 622 S CB 0.717 62.779 63.200 -1.896 0.000 0.844 622 S HN 0.720 nan 8.310 nan 0.000 0.512 623 L N 0.264 121.214 121.223 -0.455 0.000 2.638 623 L HA 0.304 4.644 4.340 0.000 0.000 0.232 623 L C 0.451 177.183 176.870 -0.229 0.000 1.099 623 L CA 0.027 54.720 54.840 -0.245 0.000 0.883 623 L CB -0.104 41.886 42.059 -0.115 0.000 1.136 623 L HN 0.618 nan 8.230 nan 0.000 0.492 624 E N 1.187 121.197 120.200 -0.317 0.000 2.366 624 E HA 0.216 4.567 4.350 0.000 0.000 0.266 624 E C -0.542 175.969 176.600 -0.148 0.000 1.051 624 E CA 0.218 56.505 56.400 -0.189 0.000 0.884 624 E CB 0.784 30.376 29.700 -0.180 0.000 1.006 624 E HN -0.022 nan 8.360 nan 0.000 0.417 625 K N 2.881 123.271 120.400 -0.016 0.000 2.413 625 K HA 0.422 4.742 4.320 0.000 0.000 0.257 625 K C -0.558 176.113 176.600 0.120 0.000 0.946 625 K CA -0.758 55.541 56.287 0.020 0.000 0.823 625 K CB 1.578 34.052 32.500 -0.043 0.000 1.109 625 K HN 0.379 nan 8.250 nan 0.000 0.427 626 E N 2.120 122.452 120.200 0.220 0.000 2.445 626 E HA 0.302 4.652 4.350 0.000 0.000 0.279 626 E C -0.093 176.714 176.600 0.346 0.000 1.018 626 E CA -0.844 55.679 56.400 0.206 0.000 0.816 626 E CB 1.754 31.525 29.700 0.118 0.000 1.356 626 E HN 0.568 nan 8.360 nan 0.000 0.462 627 I N -1.647 119.070 120.570 0.244 0.000 3.138 627 I HA 0.154 4.324 4.170 0.000 0.000 0.288 627 I C 1.488 177.661 176.117 0.092 0.000 1.148 627 I CA -0.562 60.920 61.300 0.304 0.000 1.315 627 I CB 0.384 38.487 38.000 0.171 0.000 1.426 627 I HN 0.524 nan 8.210 nan 0.000 0.615 628 F N 2.287 121.997 119.950 -0.401 0.000 2.065 628 F HA -0.290 4.237 4.527 0.001 0.000 0.298 628 F C 2.558 178.072 175.800 -0.476 0.000 1.112 628 F CA 2.532 59.948 58.000 -0.972 0.000 1.212 628 F CB -0.325 38.027 39.000 -1.080 0.000 0.975 628 F HN 0.770 nan 8.300 nan 0.000 0.476 629 E N -0.927 119.182 120.200 -0.152 0.000 2.153 629 E HA -0.229 4.121 4.350 0.000 0.000 0.194 629 E C 1.572 178.050 176.600 -0.204 0.000 0.988 629 E CA 1.610 57.917 56.400 -0.155 0.000 0.811 629 E CB -0.586 29.107 29.700 -0.012 0.000 0.746 629 E HN 0.377 nan 8.360 nan 0.000 0.466 630 D N 0.990 121.292 120.400 -0.164 0.000 2.183 630 D HA 0.004 4.645 4.640 0.000 0.000 0.203 630 D C 1.980 178.130 176.300 -0.251 0.000 0.969 630 D CA 1.426 55.351 54.000 -0.125 0.000 0.842 630 D CB -0.188 40.591 40.800 -0.035 0.000 0.957 630 D HN 0.349 nan 8.370 nan 0.000 0.484 631 A N 0.992 123.539 122.820 -0.455 0.000 1.898 631 A HA -0.187 4.133 4.320 0.000 0.000 0.216 631 A C 2.072 179.251 177.584 -0.675 0.000 1.181 631 A CA 1.669 53.186 52.037 -0.865 0.000 0.620 631 A CB -0.446 18.071 19.000 -0.804 0.000 0.819 631 A HN 0.171 nan 8.150 nan 0.000 0.442 632 K N -0.650 119.385 120.400 -0.609 0.000 2.063 632 K HA -0.143 4.177 4.320 0.000 0.000 0.208 632 K C 1.876 178.354 176.600 -0.203 0.000 1.048 632 K CA 1.623 57.657 56.287 -0.422 0.000 0.928 632 K CB -0.297 31.921 32.500 -0.470 0.000 0.713 632 K HN 0.336 nan 8.250 nan 0.000 0.442 633 L N 0.505 121.625 121.223 -0.171 0.000 2.093 633 L HA -0.063 4.278 4.340 0.000 0.000 0.208 633 L C 2.056 178.908 176.870 -0.030 0.000 1.085 633 L CA 1.383 56.176 54.840 -0.078 0.000 0.755 633 L CB -0.462 41.564 42.059 -0.055 0.000 0.904 633 L HN 0.248 nan 8.230 nan 0.000 0.435 634 F N -0.555 119.276 119.950 -0.198 0.000 2.102 634 F HA -0.299 4.229 4.527 0.001 0.000 0.298 634 F C 2.457 178.227 175.800 -0.050 0.000 1.105 634 F CA 2.036 59.965 58.000 -0.118 0.000 1.239 634 F CB -0.523 38.374 39.000 -0.171 0.000 0.991 634 F HN 0.143 nan 8.300 nan 0.000 0.474 635 c N 0.683 119.400 118.600 0.195 0.000 2.425 635 c HA -0.145 4.426 4.570 0.000 0.000 0.277 635 c C 2.561 176.669 174.090 0.030 0.000 1.280 635 c CA 1.223 57.654 56.329 0.169 0.000 1.744 635 c CB -1.269 41.320 42.510 0.132 0.000 1.989 635 c HN 0.536 nan 8.230 nan 0.000 0.491 636 E N 0.650 120.841 120.200 -0.014 0.000 2.110 636 E HA -0.220 4.130 4.350 0.000 0.000 0.193 636 E C 1.843 178.403 176.600 -0.066 0.000 0.988 636 E CA 1.155 57.538 56.400 -0.028 0.000 0.804 636 E CB -0.321 29.363 29.700 -0.027 0.000 0.745 636 E HN 0.666 nan 8.360 nan 0.000 0.458 637 D N 0.892 121.223 120.400 -0.116 0.000 2.310 637 D HA -0.149 4.491 4.640 0.000 0.000 0.212 637 D C 1.090 177.288 176.300 -0.170 0.000 0.965 637 D CA 0.799 54.704 54.000 -0.158 0.000 0.879 637 D CB 0.272 40.933 40.800 -0.232 0.000 0.921 637 D HN -0.024 nan 8.370 nan 0.000 0.510 638 K N 0.219 120.529 120.400 -0.150 0.000 2.372 638 K HA 0.115 4.436 4.320 0.000 0.000 0.200 638 K C 0.342 176.882 176.600 -0.099 0.000 1.022 638 K CA -0.083 56.143 56.287 -0.102 0.000 1.125 638 K CB 0.533 33.060 32.500 0.045 0.000 0.855 638 K HN -0.095 nan 8.250 nan 0.000 0.524 639 S N 0.842 116.490 115.700 -0.086 0.000 3.749 639 S HA -0.139 4.331 4.470 0.000 0.000 0.348 639 S C 0.083 174.631 174.600 -0.088 0.000 1.045 639 S CA 0.863 59.010 58.200 -0.088 0.000 1.051 639 S CB -1.740 61.387 63.200 -0.122 0.000 0.898 639 S HN 0.654 nan 8.310 nan 0.000 0.472 640 S N -0.061 115.616 115.700 -0.037 0.000 2.720 640 S HA 0.893 5.364 4.470 0.000 0.000 0.287 640 S C -0.836 173.748 174.600 -0.027 0.000 1.168 640 S CA -0.663 57.502 58.200 -0.059 0.000 0.832 640 S CB 1.659 64.899 63.200 0.067 0.000 1.166 640 S HN 0.831 nan 8.310 nan 0.000 0.493 641 H N -1.322 117.692 119.070 -0.093 0.000 2.865 641 H HA 0.700 5.257 4.556 0.000 0.000 0.372 641 H C -0.898 174.359 175.328 -0.118 0.000 1.173 641 H CA -1.195 54.772 56.048 -0.137 0.000 1.147 641 H CB 0.333 29.917 29.762 -0.296 0.000 1.805 641 H HN 0.635 nan 8.280 nan 0.000 0.553 642 L N 2.052 123.344 121.223 0.115 0.000 2.540 642 L HA -0.002 4.339 4.340 0.000 0.000 0.276 642 L C 0.500 177.516 176.870 0.243 0.000 1.212 642 L CA -0.298 54.642 54.840 0.166 0.000 0.893 642 L CB 0.489 42.655 42.059 0.178 0.000 1.138 642 L HN 0.556 nan 8.230 nan 0.000 0.491 643 V N 5.850 125.859 119.914 0.159 0.000 2.681 643 V HA -0.147 3.973 4.120 0.000 0.000 0.306 643 V C 0.005 176.327 176.094 0.381 0.000 1.077 643 V CA 0.804 63.195 62.300 0.152 0.000 1.224 643 V CB -0.211 31.726 31.823 0.191 0.000 0.879 643 V HN 0.374 nan 8.190 nan 0.000 0.494 644 F N 7.078 127.024 119.950 -0.006 0.000 2.388 644 F HA 0.495 5.022 4.527 0.001 0.000 0.358 644 F C 0.390 175.808 175.800 -0.638 0.000 1.122 644 F CA -0.959 56.554 58.000 -0.812 0.000 1.056 644 F CB 1.273 39.820 39.000 -0.754 0.000 1.155 644 F HN 0.300 nan 8.300 nan 0.000 0.461 645 I N 4.077 124.328 120.570 -0.532 0.000 2.287 645 I HA 0.149 4.319 4.170 0.000 0.000 0.290 645 I C -0.164 176.065 176.117 0.187 0.000 1.069 645 I CA -0.198 61.156 61.300 0.090 0.000 1.237 645 I CB 0.741 39.029 38.000 0.481 0.000 1.418 645 I HN 0.608 nan 8.210 nan 0.000 0.481 646 N N 3.236 121.977 118.700 0.069 0.000 2.280 646 N HA 0.029 4.770 4.740 0.000 0.000 0.192 646 N C -0.162 175.372 175.510 0.039 0.000 1.109 646 N CA -0.157 52.962 53.050 0.116 0.000 0.855 646 N CB 0.476 38.994 38.487 0.053 0.000 0.974 646 N HN 0.643 nan 8.380 nan 0.000 0.482 647 S N -1.059 114.507 115.700 -0.223 0.000 2.588 647 S HA 0.312 4.782 4.470 0.000 0.000 0.269 647 S C 0.514 174.619 174.600 -0.825 0.000 1.157 647 S CA -1.120 56.815 58.200 -0.442 0.000 0.824 647 S CB 1.556 64.689 63.200 -0.111 0.000 1.126 647 S HN 0.206 nan 8.310 nan 0.000 0.464 648 R N 0.578 120.689 120.500 -0.648 0.000 2.115 648 R HA 0.042 4.382 4.340 0.000 0.000 0.230 648 R C 1.114 177.329 176.300 -0.143 0.000 1.111 648 R CA 1.644 57.518 56.100 -0.376 0.000 0.976 648 R CB -0.672 29.600 30.300 -0.047 0.000 0.870 648 R HN 0.680 nan 8.270 nan 0.000 0.445 649 E N 1.282 121.447 120.200 -0.060 0.000 2.072 649 E HA -0.175 4.175 4.350 0.000 0.000 0.191 649 E C 1.864 178.465 176.600 0.002 0.000 0.985 649 E CA 1.414 57.853 56.400 0.065 0.000 0.801 649 E CB -0.025 29.791 29.700 0.194 0.000 0.750 649 E HN 0.531 nan 8.360 nan 0.000 0.452 650 E N 0.409 120.599 120.200 -0.016 0.000 2.106 650 E HA -0.262 4.088 4.350 0.000 0.000 0.192 650 E C 2.064 178.597 176.600 -0.113 0.000 0.984 650 E CA 0.941 57.248 56.400 -0.156 0.000 0.806 650 E CB 0.118 29.862 29.700 0.073 0.000 0.750 650 E HN 0.064 nan 8.360 nan 0.000 0.458 651 Q N 0.456 120.224 119.800 -0.053 0.000 2.050 651 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 651 Q C 2.131 178.151 176.000 0.035 0.000 0.980 651 Q CA 1.669 57.514 55.803 0.071 0.000 0.840 651 Q CB -0.188 28.623 28.738 0.121 0.000 0.898 651 Q HN 0.171 nan 8.270 nan 0.000 0.424 652 Q N -0.998 118.797 119.800 -0.008 0.000 2.084 652 Q HA -0.142 4.199 4.340 0.000 0.000 0.202 652 Q C 1.727 177.697 176.000 -0.050 0.000 0.978 652 Q CA 1.559 57.351 55.803 -0.019 0.000 0.844 652 Q CB -0.661 28.078 28.738 0.002 0.000 0.898 652 Q HN 0.605 nan 8.270 nan 0.000 0.426 653 W N 0.838 121.958 121.300 -0.300 0.000 2.363 653 W HA -0.114 4.546 4.660 0.000 0.000 0.296 653 W C 1.837 178.222 176.519 -0.224 0.000 1.212 653 W CA 1.163 58.289 57.345 -0.365 0.000 1.260 653 W CB -0.302 28.602 29.460 -0.927 0.000 1.131 653 W HN 0.055 nan 8.180 nan 0.000 0.530 654 I N 0.652 121.170 120.570 -0.088 0.000 2.315 654 I HA -0.307 3.863 4.170 0.000 0.000 0.248 654 I C 2.609 178.620 176.117 -0.177 0.000 1.117 654 I CA 1.616 62.867 61.300 -0.083 0.000 1.404 654 I CB -0.679 37.377 38.000 0.092 0.000 1.071 654 I HN -0.053 nan 8.210 nan 0.000 0.419 655 K N 1.753 122.074 120.400 -0.132 0.000 2.074 655 K HA -0.240 4.081 4.320 0.000 0.000 0.209 655 K C 1.951 178.387 176.600 -0.274 0.000 1.048 655 K CA 1.726 57.922 56.287 -0.152 0.000 0.926 655 K CB -0.009 32.428 32.500 -0.104 0.000 0.713 655 K HN 0.208 nan 8.250 nan 0.000 0.444 656 K N -0.773 119.411 120.400 -0.360 0.000 2.365 656 K HA -0.097 4.223 4.320 0.000 0.000 0.199 656 K C 1.265 177.447 176.600 -0.696 0.000 1.045 656 K CA 1.017 57.020 56.287 -0.473 0.000 0.962 656 K CB -0.016 32.198 32.500 -0.476 0.000 0.759 656 K HN 0.326 nan 8.250 nan 0.000 0.469 657 H N -1.270 117.328 119.070 -0.786 0.000 2.551 657 H HA 0.050 4.606 4.556 0.000 0.000 0.271 657 H C 0.691 175.486 175.328 -0.890 0.000 0.984 657 H CA 0.923 56.328 56.048 -1.073 0.000 1.164 657 H CB 0.737 29.272 29.762 -2.045 0.000 1.437 657 H HN 0.137 nan 8.280 nan 0.000 0.550 658 T N -2.466 111.791 114.554 -0.496 0.000 3.231 658 T HA 0.159 4.510 4.350 0.000 0.000 0.292 658 T C 0.279 174.879 174.700 -0.166 0.000 1.001 658 T CA -0.314 61.561 62.100 -0.375 0.000 0.920 658 T CB -0.624 67.960 68.868 -0.474 0.000 1.140 658 T HN 0.070 nan 8.240 nan 0.000 0.525 659 V N 1.276 121.076 119.914 -0.190 0.000 2.655 659 V HA 0.677 4.797 4.120 0.000 0.000 0.300 659 V C 0.415 176.480 176.094 -0.047 0.000 1.044 659 V CA 1.381 63.614 62.300 -0.111 0.000 1.095 659 V CB 0.197 31.937 31.823 -0.139 0.000 0.952 659 V HN 1.058 nan 8.190 nan 0.000 0.485 660 G N 5.224 114.034 108.800 0.016 0.000 2.359 660 G HA2 0.060 4.020 3.960 0.000 0.000 0.314 660 G HA3 0.060 4.020 3.960 0.000 0.000 0.314 660 G C -0.060 174.871 174.900 0.053 0.000 1.364 660 G CA -0.229 44.886 45.100 0.024 0.000 0.978 660 G HN 1.206 nan 8.290 nan 0.000 0.615 661 R N -0.211 120.302 120.500 0.023 0.000 2.148 661 R HA 0.055 4.395 4.340 0.000 0.000 0.227 661 R C 0.873 177.170 176.300 -0.006 0.000 1.103 661 R CA 1.336 57.446 56.100 0.016 0.000 0.983 661 R CB -0.427 29.868 30.300 -0.008 0.000 0.874 661 R HN 0.652 nan 8.270 nan 0.000 0.451 662 E N 2.320 122.492 120.200 -0.046 0.000 2.383 662 E HA 0.142 4.492 4.350 0.000 0.000 0.264 662 E C -0.792 175.724 176.600 -0.140 0.000 1.050 662 E CA -0.269 56.046 56.400 -0.141 0.000 0.896 662 E CB 0.962 30.518 29.700 -0.240 0.000 0.982 662 E HN 0.009 nan 8.360 nan 0.000 0.424 663 S N 1.074 116.626 115.700 -0.247 0.000 2.654 663 S HA 0.383 4.853 4.470 0.000 0.000 0.283 663 S C -0.792 173.550 174.600 -0.429 0.000 1.180 663 S CA -0.682 57.398 58.200 -0.201 0.000 1.021 663 S CB 0.490 63.522 63.200 -0.280 0.000 1.018 663 S HN 0.459 nan 8.310 nan 0.000 0.532 664 H N -0.480 118.502 119.070 -0.146 0.000 2.589 664 H HA 0.295 4.851 4.556 0.000 0.000 0.335 664 H C -1.085 174.279 175.328 0.061 0.000 1.019 664 H CA -0.458 55.548 56.048 -0.069 0.000 1.213 664 H CB 0.542 30.325 29.762 0.034 0.000 1.472 664 H HN 0.623 nan 8.280 nan 0.000 0.508 665 W N 5.026 126.436 121.300 0.184 0.000 2.193 665 W HA 0.212 4.872 4.660 0.000 0.000 0.338 665 W C 0.428 177.110 176.519 0.272 0.000 1.310 665 W CA -0.396 57.092 57.345 0.239 0.000 1.243 665 W CB 0.414 30.020 29.460 0.244 0.000 1.165 665 W HN 0.462 nan 8.180 nan 0.000 0.566 666 I N -0.093 120.832 120.570 0.591 0.000 2.957 666 I HA 0.715 4.885 4.170 0.000 0.000 0.310 666 I C 0.758 177.242 176.117 0.610 0.000 1.063 666 I CA -1.428 60.151 61.300 0.465 0.000 1.033 666 I CB 1.815 39.966 38.000 0.252 0.000 1.230 666 I HN 0.498 nan 8.210 nan 0.000 0.447 667 G N 3.471 112.722 108.800 0.752 0.000 3.353 667 G HA2 0.394 4.355 3.960 0.000 0.000 0.247 667 G HA3 0.394 4.355 3.960 0.000 0.000 0.247 667 G C -0.652 174.693 174.900 0.742 0.000 1.025 667 G CA 0.105 45.724 45.100 0.865 0.000 1.863 667 G HN 0.422 nan 8.290 nan 0.000 0.635 668 L N 1.527 122.992 121.223 0.403 0.000 2.410 668 L HA 0.798 5.138 4.340 0.000 0.000 0.270 668 L C -0.005 177.008 176.870 0.238 0.000 0.983 668 L CA -0.259 54.594 54.840 0.021 0.000 0.822 668 L CB 2.426 44.187 42.059 -0.498 0.000 1.285 668 L HN 0.212 nan 8.230 nan 0.000 0.409 669 T N -0.415 114.228 114.554 0.148 0.000 2.816 669 T HA 0.577 4.928 4.350 0.000 0.000 0.299 669 T C -0.969 173.410 174.700 -0.535 0.000 1.230 669 T CA -0.252 61.765 62.100 -0.138 0.000 1.007 669 T CB 1.775 70.462 68.868 -0.302 0.000 1.289 669 T HN 0.607 nan 8.240 nan 0.000 0.508 670 D N -0.355 119.441 120.400 -1.006 0.000 2.837 670 D HA 0.244 4.884 4.640 0.000 0.000 0.340 670 D C 0.739 176.701 176.300 -0.564 0.000 1.451 670 D CA -0.469 52.943 54.000 -0.979 0.000 0.798 670 D CB -0.001 39.737 40.800 -1.769 0.000 1.169 670 D HN 0.340 nan 8.370 nan 0.000 0.449 671 S N 0.349 115.813 115.700 -0.393 0.000 2.387 671 S HA -0.111 4.359 4.470 0.000 0.000 0.226 671 S C 1.645 176.133 174.600 -0.187 0.000 1.026 671 S CA 0.625 58.673 58.200 -0.253 0.000 0.972 671 S CB 0.190 63.273 63.200 -0.194 0.000 0.814 671 S HN 0.395 nan 8.310 nan 0.000 0.477 672 E N 0.500 120.596 120.200 -0.173 0.000 2.051 672 E HA -0.088 4.262 4.350 0.000 0.000 0.192 672 E C 0.893 177.419 176.600 -0.124 0.000 0.991 672 E CA 0.826 57.153 56.400 -0.121 0.000 0.799 672 E CB 0.188 29.829 29.700 -0.099 0.000 0.748 672 E HN 0.339 nan 8.360 nan 0.000 0.449 673 Q N 0.503 120.204 119.800 -0.165 0.000 2.334 673 Q HA 0.077 4.418 4.340 0.000 0.000 0.249 673 Q C -1.662 174.214 176.000 -0.205 0.000 0.909 673 Q CA -0.450 55.265 55.803 -0.147 0.000 0.823 673 Q CB 1.570 30.245 28.738 -0.105 0.000 1.353 673 Q HN -0.093 nan 8.270 nan 0.000 0.433 674 E N 1.353 121.438 120.200 -0.192 0.000 2.708 674 E HA -0.082 4.269 4.350 0.000 0.000 0.260 674 E C -0.189 176.296 176.600 -0.193 0.000 0.937 674 E CA 1.915 58.186 56.400 -0.215 0.000 0.953 674 E CB 0.238 29.854 29.700 -0.140 0.000 0.915 674 E HN 0.765 nan 8.360 nan 0.000 0.487 675 S N 1.776 117.327 115.700 -0.249 0.000 2.691 675 S HA -0.294 4.176 4.470 0.000 0.000 0.262 675 S C 0.174 174.740 174.600 -0.056 0.000 1.284 675 S CA 1.278 59.425 58.200 -0.089 0.000 1.372 675 S CB -1.210 61.982 63.200 -0.013 0.000 1.693 675 S HN 0.722 nan 8.310 nan 0.000 0.647 676 E N 0.335 120.414 120.200 -0.202 0.000 2.079 676 E HA 0.300 4.650 4.350 0.000 0.000 0.252 676 E C -0.766 175.734 176.600 -0.167 0.000 0.992 676 E CA -0.589 55.755 56.400 -0.094 0.000 0.829 676 E CB 0.355 30.001 29.700 -0.090 0.000 1.158 676 E HN 0.385 nan 8.360 nan 0.000 0.435 677 W N 3.829 125.129 121.300 -0.000 0.000 2.311 677 W HA 0.287 4.948 4.660 0.000 0.000 0.310 677 W C 0.203 176.647 176.519 -0.124 0.000 1.274 677 W CA -0.322 57.008 57.345 -0.025 0.000 1.215 677 W CB 0.818 30.343 29.460 0.108 0.000 1.227 677 W HN 0.221 nan 8.180 nan 0.000 0.523 678 K N 1.906 122.298 120.400 -0.012 0.000 2.512 678 K HA 0.406 4.726 4.320 0.000 0.000 0.263 678 K C -1.124 175.334 176.600 -0.237 0.000 0.966 678 K CA -1.045 55.166 56.287 -0.126 0.000 0.851 678 K CB 1.823 34.296 32.500 -0.044 0.000 1.395 678 K HN 0.323 nan 8.250 nan 0.000 0.440 679 W N 1.894 123.116 121.300 -0.130 0.000 2.129 679 W HA 0.199 4.859 4.660 0.000 0.000 0.349 679 W C 1.448 177.779 176.519 -0.313 0.000 1.279 679 W CA -0.600 56.503 57.345 -0.403 0.000 1.306 679 W CB 0.265 29.111 29.460 -1.022 0.000 1.140 679 W HN 0.464 nan 8.180 nan 0.000 0.613 680 L N 1.356 122.626 121.223 0.078 0.000 2.189 680 L HA -0.238 4.102 4.340 0.000 0.000 0.214 680 L C 1.889 178.853 176.870 0.157 0.000 1.097 680 L CA 1.372 56.350 54.840 0.231 0.000 0.764 680 L CB -0.648 41.694 42.059 0.472 0.000 0.900 680 L HN 0.547 nan 8.230 nan 0.000 0.436 681 D N -0.486 119.956 120.400 0.070 0.000 2.324 681 D HA 0.029 4.670 4.640 0.000 0.000 0.235 681 D C 1.420 177.746 176.300 0.042 0.000 1.095 681 D CA 0.714 54.770 54.000 0.094 0.000 0.871 681 D CB 0.116 41.007 40.800 0.153 0.000 0.906 681 D HN 0.299 nan 8.370 nan 0.000 0.522 682 G N -0.242 108.575 108.800 0.028 0.000 2.205 682 G HA2 -0.297 3.663 3.960 0.000 0.000 0.261 682 G HA3 -0.297 3.663 3.960 0.000 0.000 0.261 682 G C 0.380 175.304 174.900 0.041 0.000 0.980 682 G CA 0.286 45.404 45.100 0.030 0.000 0.632 682 G HN 0.435 nan 8.290 nan 0.000 0.533 683 S N 2.720 118.456 115.700 0.059 0.000 2.516 683 S HA 0.443 4.913 4.470 0.000 0.000 0.282 683 S C -1.917 172.778 174.600 0.158 0.000 1.286 683 S CA -0.431 57.842 58.200 0.122 0.000 1.066 683 S CB 1.322 64.614 63.200 0.153 0.000 0.884 683 S HN 0.289 nan 8.310 nan 0.000 0.491 684 P HA 0.086 nan 4.420 nan 0.000 0.271 684 P C -0.278 177.124 177.300 0.171 0.000 1.216 684 P CA -0.574 62.592 63.100 0.111 0.000 0.776 684 P CB 0.304 32.064 31.700 0.101 0.000 0.881 685 V N 0.230 120.203 119.914 0.100 0.000 2.617 685 V HA 0.069 4.189 4.120 0.000 0.000 0.304 685 V C 0.474 176.720 176.094 0.255 0.000 1.040 685 V CA 0.576 62.972 62.300 0.161 0.000 1.149 685 V CB 0.467 32.349 31.823 0.098 0.000 0.914 685 V HN 0.501 nan 8.190 nan 0.000 0.487 686 D N 3.237 123.856 120.400 0.365 0.000 2.931 686 D HA 0.068 4.708 4.640 0.000 0.000 0.241 686 D C 0.290 176.750 176.300 0.268 0.000 1.494 686 D CA 0.042 54.212 54.000 0.284 0.000 1.260 686 D CB 0.017 40.996 40.800 0.297 0.000 0.953 686 D HN 0.711 nan 8.370 nan 0.000 0.240 687 Y N 1.980 122.423 120.300 0.239 0.000 2.597 687 Y HA 0.221 4.772 4.550 0.001 0.000 0.336 687 Y C -0.337 175.642 175.900 0.132 0.000 1.216 687 Y CA 0.453 58.650 58.100 0.163 0.000 1.463 687 Y CB 0.312 38.887 38.460 0.192 0.000 1.303 687 Y HN -0.080 nan 8.280 nan 0.000 0.576 688 K N 4.037 123.820 120.400 -1.028 0.000 2.477 688 K HA 0.311 4.632 4.320 0.000 0.000 0.255 688 K C -1.177 174.389 176.600 -1.722 0.000 0.952 688 K CA -1.166 54.409 56.287 -1.187 0.000 0.826 688 K CB 1.783 33.971 32.500 -0.520 0.000 1.331 688 K HN 0.519 nan 8.250 nan 0.000 0.437 689 N N 1.181 118.522 118.700 -2.265 0.000 2.595 689 N HA 0.166 4.906 4.740 0.000 0.000 0.291 689 N C -1.728 173.101 175.510 -1.135 0.000 1.706 689 N CA -0.503 51.606 53.050 -1.569 0.000 0.867 689 N CB 0.355 37.981 38.487 -1.435 0.000 1.414 689 N HN 0.480 nan 8.380 nan 0.000 0.492 690 W N 1.768 122.685 121.300 -0.639 0.000 2.158 690 W HA 0.209 4.869 4.660 0.000 0.000 0.339 690 W C 1.218 177.614 176.519 -0.205 0.000 1.294 690 W CA -0.410 56.773 57.345 -0.270 0.000 1.231 690 W CB 0.603 29.934 29.460 -0.214 0.000 1.143 690 W HN -0.030 nan 8.180 nan 0.000 0.571 691 K N 2.275 122.776 120.400 0.168 0.000 2.258 691 K HA 0.450 4.770 4.320 0.000 0.000 0.264 691 K C 0.125 176.755 176.600 0.050 0.000 1.007 691 K CA -0.546 55.783 56.287 0.071 0.000 0.941 691 K CB 0.569 33.113 32.500 0.074 0.000 0.966 691 K HN 0.565 nan 8.250 nan 0.000 0.480 692 A N 2.022 124.849 122.820 0.011 0.000 2.546 692 A HA 0.350 4.671 4.320 0.000 0.000 0.243 692 A C 1.110 178.678 177.584 -0.025 0.000 1.063 692 A CA 0.821 52.852 52.037 -0.010 0.000 0.757 692 A CB -0.701 18.292 19.000 -0.013 0.000 0.991 692 A HN 1.085 nan 8.150 nan 0.000 0.503 693 G N 1.046 109.819 108.800 -0.045 0.000 2.258 693 G HA2 -0.176 3.784 3.960 0.000 0.000 0.233 693 G HA3 -0.176 3.784 3.960 0.000 0.000 0.233 693 G C 0.214 175.058 174.900 -0.093 0.000 1.006 693 G CA 0.316 45.381 45.100 -0.059 0.000 0.620 693 G HN 0.845 nan 8.290 nan 0.000 0.511 694 Q N 1.244 120.981 119.800 -0.105 0.000 2.226 694 Q HA 0.544 4.884 4.340 0.000 0.000 0.256 694 Q C -2.399 173.303 176.000 -0.497 0.000 0.962 694 Q CA -1.944 53.744 55.803 -0.192 0.000 0.887 694 Q CB 1.843 30.564 28.738 -0.029 0.000 1.282 694 Q HN 0.365 nan 8.270 nan 0.000 0.449 695 P HA 0.096 nan 4.420 nan 0.000 0.279 695 P C -0.383 176.776 177.300 -0.234 0.000 1.239 695 P CA -0.152 62.578 63.100 -0.617 0.000 0.789 695 P CB 0.874 32.034 31.700 -0.901 0.000 0.933 696 D N 0.713 121.068 120.400 -0.074 0.000 2.433 696 D HA -0.041 4.600 4.640 0.000 0.000 0.211 696 D C 0.475 176.855 176.300 0.133 0.000 1.114 696 D CA -0.408 53.620 54.000 0.047 0.000 0.837 696 D CB -0.960 39.904 40.800 0.107 0.000 0.984 696 D HN 0.229 nan 8.370 nan 0.000 0.505 697 N N 0.588 119.364 118.700 0.127 0.000 2.716 697 N HA -0.215 4.525 4.740 0.000 0.000 0.250 697 N C -0.773 174.833 175.510 0.160 0.000 1.033 697 N CA 0.331 53.456 53.050 0.126 0.000 0.727 697 N CB -1.464 37.053 38.487 0.051 0.000 0.950 697 N HN 0.499 nan 8.380 nan 0.000 0.541 698 W N 0.206 121.503 121.300 -0.005 0.000 2.343 698 W HA 0.220 4.881 4.660 0.000 0.000 0.337 698 W C 1.367 177.886 176.519 0.000 0.000 1.320 698 W CA 1.279 58.629 57.345 0.008 0.000 1.290 698 W CB -0.049 29.425 29.460 0.024 0.000 1.206 698 W HN 0.605 nan 8.180 nan 0.000 0.565 699 G N 2.233 110.811 108.800 -0.371 0.000 2.143 699 G HA2 -0.386 3.574 3.960 0.000 0.000 0.249 699 G HA3 -0.386 3.574 3.960 0.000 0.000 0.249 699 G C 1.021 175.583 174.900 -0.565 0.000 0.981 699 G CA 0.592 45.470 45.100 -0.370 0.000 0.665 699 G HN 0.889 nan 8.290 nan 0.000 0.528 700 S N -0.562 114.955 115.700 -0.305 0.000 2.442 700 S HA 0.097 4.568 4.470 0.000 0.000 0.236 700 S C 2.401 176.860 174.600 -0.234 0.000 1.007 700 S CA 1.553 59.611 58.200 -0.237 0.000 0.965 700 S CB -0.465 62.654 63.200 -0.135 0.000 0.773 700 S HN 1.550 nan 8.310 nan 0.000 0.504 701 G N 1.788 110.456 108.800 -0.220 0.000 2.471 701 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 701 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 701 G C 1.291 176.163 174.900 -0.048 0.000 1.125 701 G CA 0.873 45.908 45.100 -0.108 0.000 0.775 701 G HN 0.891 nan 8.290 nan 0.000 0.548 702 H N -1.585 117.441 119.070 -0.074 0.000 2.923 702 H HA 0.433 4.989 4.556 0.000 0.000 0.268 702 H C 0.727 176.038 175.328 -0.030 0.000 1.148 702 H CA 0.373 56.392 56.048 -0.048 0.000 1.146 702 H CB 0.496 30.230 29.762 -0.048 0.000 1.607 702 H HN 0.304 nan 8.280 nan 0.000 0.566 703 G N 1.489 110.121 108.800 -0.280 0.000 2.500 703 G HA2 0.177 4.137 3.960 0.000 0.000 0.299 703 G HA3 0.177 4.137 3.960 0.000 0.000 0.299 703 G C -2.159 172.647 174.900 -0.157 0.000 1.242 703 G CA -0.580 44.421 45.100 -0.165 0.000 0.859 703 G HN -0.066 nan 8.290 nan 0.000 0.481 704 P HA 0.196 nan 4.420 nan 0.000 0.241 704 P C 1.288 178.535 177.300 -0.088 0.000 1.191 704 P CA 1.749 64.796 63.100 -0.087 0.000 0.771 704 P CB 0.464 32.127 31.700 -0.061 0.000 0.929 705 G N 1.186 109.922 108.800 -0.107 0.000 2.498 705 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 705 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 705 G C -0.953 173.972 174.900 0.042 0.000 1.170 705 G CA -0.385 44.681 45.100 -0.057 0.000 0.944 705 G HN 0.353 nan 8.290 nan 0.000 0.567 706 E N 1.163 121.419 120.200 0.094 0.000 2.182 706 E HA 0.511 4.861 4.350 0.000 0.000 0.258 706 E C -1.085 175.614 176.600 0.164 0.000 0.879 706 E CA -0.525 55.986 56.400 0.185 0.000 0.754 706 E CB 1.517 31.367 29.700 0.250 0.000 1.162 706 E HN 0.388 nan 8.360 nan 0.000 0.419 707 D N 1.526 121.974 120.400 0.080 0.000 2.513 707 D HA 0.144 4.785 4.640 0.000 0.000 0.222 707 D C -0.619 175.608 176.300 -0.122 0.000 1.210 707 D CA 0.057 53.977 54.000 -0.133 0.000 0.825 707 D CB 0.379 41.032 40.800 -0.246 0.000 1.037 707 D HN 0.210 nan 8.370 nan 0.000 0.506 708 c N 1.273 119.969 118.600 0.160 0.000 2.498 708 c HA 0.868 5.438 4.570 0.000 0.000 0.316 708 c C 0.373 174.837 174.090 0.624 0.000 1.209 708 c CA -0.899 55.437 56.329 0.011 0.000 1.518 708 c CB 1.067 43.241 42.510 -0.560 0.000 2.147 708 c HN 0.336 nan 8.230 nan 0.000 0.483 709 A N 2.262 125.430 122.820 0.580 0.000 2.306 709 A HA 0.968 5.289 4.320 0.000 0.000 0.330 709 A C 0.085 178.060 177.584 0.651 0.000 1.146 709 A CA -0.057 52.296 52.037 0.526 0.000 0.827 709 A CB 0.829 19.850 19.000 0.035 0.000 1.178 709 A HN 1.345 nan 8.150 nan 0.000 0.490 710 G N -0.222 108.925 108.800 0.578 0.000 2.677 710 G HA2 0.535 4.496 3.960 0.000 0.000 0.291 710 G HA3 0.535 4.496 3.960 0.000 0.000 0.291 710 G C -1.304 173.819 174.900 0.372 0.000 1.435 710 G CA -0.801 44.580 45.100 0.467 0.000 0.826 710 G HN 0.700 nan 8.290 nan 0.000 0.491 711 L N 1.544 122.927 121.223 0.266 0.000 2.290 711 L HA 0.533 4.873 4.340 0.000 0.000 0.284 711 L C 0.707 177.751 176.870 0.290 0.000 1.078 711 L CA -0.555 54.452 54.840 0.279 0.000 0.815 711 L CB 0.870 43.067 42.059 0.230 0.000 1.162 711 L HN 0.610 nan 8.230 nan 0.000 0.435 712 I N -0.367 120.372 120.570 0.282 0.000 4.317 712 I HA 0.410 4.580 4.170 0.000 0.000 0.222 712 I C -0.217 176.024 176.117 0.207 0.000 1.154 712 I CA -0.981 60.470 61.300 0.251 0.000 1.457 712 I CB 0.344 38.487 38.000 0.238 0.000 1.384 712 I HN 0.247 nan 8.210 nan 0.000 0.453 713 Y N 1.797 122.145 120.300 0.079 0.000 2.805 713 Y HA 0.215 4.766 4.550 0.000 0.000 0.337 713 Y C 1.133 177.059 175.900 0.044 0.000 1.252 713 Y CA 0.814 58.940 58.100 0.045 0.000 1.515 713 Y CB 0.173 38.645 38.460 0.020 0.000 1.305 713 Y HN 0.749 nan 8.280 nan 0.000 0.600 714 A N 3.314 125.662 122.820 -0.788 0.000 2.945 714 A HA -0.178 4.143 4.320 0.000 0.000 0.263 714 A C 1.837 179.300 177.584 -0.202 0.000 1.293 714 A CA 1.658 53.349 52.037 -0.578 0.000 0.944 714 A CB -2.317 16.361 19.000 -0.536 0.000 1.093 714 A HN 2.546 nan 8.150 nan 0.000 0.786 715 G N -2.545 106.209 108.800 -0.077 0.000 2.179 715 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 715 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 715 G C 0.101 175.114 174.900 0.188 0.000 0.977 715 G CA 1.027 46.166 45.100 0.065 0.000 0.641 715 G HN 1.440 nan 8.290 nan 0.000 0.533 716 Q N -0.830 119.040 119.800 0.118 0.000 2.474 716 Q HA 0.332 4.672 4.340 0.000 0.000 0.256 716 Q C 0.008 176.220 176.000 0.353 0.000 1.048 716 Q CA 0.106 55.982 55.803 0.123 0.000 0.922 716 Q CB 0.571 29.347 28.738 0.063 0.000 1.288 716 Q HN 0.397 nan 8.270 nan 0.000 0.484 717 W N 1.180 122.465 121.300 -0.026 0.000 2.449 717 W HA 0.421 5.082 4.660 0.001 0.000 0.331 717 W C 0.144 176.743 176.519 0.133 0.000 1.119 717 W CA -0.778 56.532 57.345 -0.057 0.000 1.240 717 W CB 0.336 29.482 29.460 -0.524 0.000 1.251 717 W HN 0.616 nan 8.180 nan 0.000 0.576 718 N N 1.247 120.172 118.700 0.375 0.000 2.277 718 N HA 0.224 4.965 4.740 0.000 0.000 0.286 718 N C -1.778 173.824 175.510 0.153 0.000 1.140 718 N CA -0.547 52.604 53.050 0.169 0.000 0.799 718 N CB 1.550 39.897 38.487 -0.234 0.000 1.596 718 N HN 0.314 nan 8.380 nan 0.000 0.473 719 D N 1.439 121.901 120.400 0.103 0.000 2.225 719 D HA 0.329 4.969 4.640 0.000 0.000 0.248 719 D C -0.752 175.593 176.300 0.074 0.000 1.096 719 D CA 0.057 54.222 54.000 0.275 0.000 0.863 719 D CB 0.406 41.413 40.800 0.344 0.000 1.156 719 D HN 0.301 nan 8.370 nan 0.000 0.450 720 F N -0.483 119.701 119.950 0.389 0.000 2.618 720 F HA 0.323 4.850 4.527 0.001 0.000 0.332 720 F C 0.931 176.939 175.800 0.348 0.000 1.061 720 F CA -1.263 56.940 58.000 0.339 0.000 0.974 720 F CB 1.326 40.531 39.000 0.340 0.000 1.310 720 F HN 0.200 nan 8.300 nan 0.000 0.491 721 Q N 0.035 120.141 119.800 0.510 0.000 2.332 721 Q HA 0.146 4.487 4.340 0.000 0.000 0.263 721 Q C 0.376 176.615 176.000 0.398 0.000 0.979 721 Q CA -0.293 55.714 55.803 0.341 0.000 0.885 721 Q CB 0.970 29.877 28.738 0.280 0.000 1.218 721 Q HN 0.926 nan 8.270 nan 0.000 0.405 722 c N 2.584 121.314 118.600 0.217 0.000 2.443 722 c HA -0.108 4.462 4.570 0.000 0.000 0.290 722 c C 1.129 175.350 174.090 0.218 0.000 1.476 722 c CA 0.725 57.126 56.329 0.120 0.000 1.772 722 c CB -1.555 40.909 42.510 -0.077 0.000 1.714 722 c HN 0.898 nan 8.230 nan 0.000 0.562 723 D N 0.083 120.631 120.400 0.246 0.000 2.328 723 D HA 0.076 4.716 4.640 0.000 0.000 0.221 723 D C 0.410 176.873 176.300 0.273 0.000 1.072 723 D CA 0.004 54.138 54.000 0.223 0.000 0.850 723 D CB -0.232 40.663 40.800 0.157 0.000 0.922 723 D HN 0.335 nan 8.370 nan 0.000 0.516 724 E N 0.708 121.139 120.200 0.384 0.000 2.338 724 E HA 0.232 4.582 4.350 0.000 0.000 0.272 724 E C -0.505 176.251 176.600 0.261 0.000 1.029 724 E CA -0.387 56.177 56.400 0.273 0.000 0.872 724 E CB 0.663 30.485 29.700 0.204 0.000 1.015 724 E HN 0.240 nan 8.360 nan 0.000 0.417 725 I N 4.701 125.329 120.570 0.096 0.000 2.322 725 I HA 0.229 4.399 4.170 0.000 0.000 0.292 725 I C 0.241 176.270 176.117 -0.147 0.000 1.060 725 I CA 0.060 61.398 61.300 0.064 0.000 1.309 725 I CB 0.305 38.332 38.000 0.044 0.000 1.415 725 I HN 0.467 nan 8.210 nan 0.000 0.492 726 N N 4.154 122.705 118.700 -0.247 0.000 2.509 726 N HA 0.415 5.156 4.740 0.000 0.000 0.280 726 N C -0.743 174.579 175.510 -0.312 0.000 1.306 726 N CA -0.953 51.743 53.050 -0.590 0.000 0.782 726 N CB 1.306 38.895 38.487 -1.497 0.000 1.493 726 N HN 0.437 nan 8.380 nan 0.000 0.498 727 N N -0.329 118.104 118.700 -0.445 0.000 2.366 727 N HA 0.524 5.264 4.740 0.000 0.000 0.277 727 N C -1.227 174.203 175.510 -0.133 0.000 1.275 727 N CA 0.044 52.845 53.050 -0.415 0.000 0.964 727 N CB 0.454 38.457 38.487 -0.807 0.000 1.167 727 N HN 0.402 nan 8.380 nan 0.000 0.568 728 F N -2.641 117.264 119.950 -0.074 0.000 2.831 728 F HA 0.671 5.198 4.527 0.000 0.000 0.318 728 F C -1.642 174.221 175.800 0.105 0.000 1.174 728 F CA -1.164 56.911 58.000 0.125 0.000 0.918 728 F CB 1.025 40.122 39.000 0.161 0.000 1.364 728 F HN 0.121 nan 8.300 nan 0.000 0.475 729 I N 1.695 122.470 120.570 0.342 0.000 2.499 729 I HA 0.472 4.643 4.170 0.000 0.000 0.288 729 I C -1.165 175.028 176.117 0.127 0.000 1.048 729 I CA -0.591 60.721 61.300 0.020 0.000 1.062 729 I CB 1.844 39.785 38.000 -0.098 0.000 1.238 729 I HN 0.704 nan 8.210 nan 0.000 0.426 730 c N 4.132 122.766 118.600 0.056 0.000 2.365 730 c HA 0.610 5.180 4.570 0.000 0.000 0.349 730 c C 0.162 174.215 174.090 -0.061 0.000 1.191 730 c CA -0.385 55.988 56.329 0.074 0.000 2.114 730 c CB 1.213 43.877 42.510 0.257 0.000 2.367 730 c HN 0.773 nan 8.230 nan 0.000 0.530 731 E N 1.739 121.760 120.200 -0.298 0.000 2.314 731 E HA 0.671 5.021 4.350 0.000 0.000 0.272 731 E C -1.199 175.068 176.600 -0.556 0.000 0.884 731 E CA -0.483 55.595 56.400 -0.536 0.000 0.753 731 E CB 1.426 30.694 29.700 -0.721 0.000 1.213 731 E HN 0.860 nan 8.360 nan 0.000 0.432 732 K N 1.852 122.014 120.400 -0.396 0.000 2.617 732 K HA 0.378 4.698 4.320 0.000 0.000 0.293 732 K C -1.105 175.331 176.600 -0.273 0.000 1.034 732 K CA -1.006 55.094 56.287 -0.311 0.000 0.884 732 K CB 1.250 33.569 32.500 -0.302 0.000 1.541 732 K HN 0.332 nan 8.250 nan 0.000 0.409 733 E N 1.163 121.240 120.200 -0.206 0.000 2.331 733 E HA 0.119 4.470 4.350 0.000 0.000 0.272 733 E C -0.639 175.854 176.600 -0.178 0.000 1.036 733 E CA -0.665 55.636 56.400 -0.164 0.000 0.864 733 E CB 1.380 31.010 29.700 -0.116 0.000 1.035 733 E HN 0.311 nan 8.360 nan 0.000 0.408 734 R N 2.594 123.009 120.500 -0.142 0.000 2.438 734 R HA 0.079 4.419 4.340 0.000 0.000 0.287 734 R C -0.193 176.038 176.300 -0.115 0.000 1.077 734 R CA 0.176 56.199 56.100 -0.129 0.000 1.034 734 R CB 0.687 30.935 30.300 -0.087 0.000 0.993 734 R HN 0.615 nan 8.270 nan 0.000 0.459 735 E N 0.000 120.127 120.200 -0.121 0.000 2.725 735 E HA 0.000 4.350 4.350 0.000 0.000 0.291 735 E CA 0.000 56.340 56.400 -0.099 0.000 0.976 735 E CB 0.000 29.633 29.700 -0.111 0.000 0.812 735 E HN 0.000 nan 8.360 nan 0.000 0.440