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_D 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 0.000 174.873 174.900 -0.045 0.000 0.946 606 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 607 c N 0.617 119.210 118.600 -0.011 0.000 2.401 607 c HA 0.758 5.329 4.570 0.000 0.000 0.356 607 c C -1.667 172.374 174.090 -0.080 0.000 1.192 607 c CA -1.187 55.116 56.329 -0.043 0.000 2.028 607 c CB 1.576 44.154 42.510 0.114 0.000 2.344 607 c HN 0.338 nan 8.230 nan 0.000 0.525 608 P HA 0.192 nan 4.420 nan 0.000 0.271 608 P C -2.511 174.812 177.300 0.040 0.000 1.233 608 P CA -0.585 62.350 63.100 -0.274 0.000 0.789 608 P CB -0.190 31.065 31.700 -0.741 0.000 0.951 609 P HA -0.085 nan 4.420 nan 0.000 0.265 609 P C -0.083 177.465 177.300 0.414 0.000 1.193 609 P CA 0.722 63.920 63.100 0.163 0.000 0.765 609 P CB 0.081 31.774 31.700 -0.012 0.000 0.823 610 H N -1.777 117.489 119.070 0.326 0.000 3.257 610 H HA -0.153 4.403 4.556 0.000 0.000 0.222 610 H C -0.612 174.990 175.328 0.457 0.000 1.143 610 H CA 0.001 56.258 56.048 0.349 0.000 1.152 610 H CB -1.424 28.538 29.762 0.334 0.000 1.188 610 H HN 0.429 nan 8.280 nan 0.000 0.315 611 W N 2.001 123.509 121.300 0.347 0.000 2.496 611 W HA 0.415 5.075 4.660 0.000 0.000 0.327 611 W C 0.135 176.842 176.519 0.312 0.000 1.086 611 W CA -0.511 57.038 57.345 0.341 0.000 1.222 611 W CB 0.790 30.397 29.460 0.245 0.000 1.304 611 W HN -0.182 nan 8.180 nan 0.000 0.547 612 K N 3.554 124.293 120.400 0.566 0.000 2.143 612 K HA 0.224 4.544 4.320 0.000 0.000 0.272 612 K C 0.010 176.974 176.600 0.607 0.000 1.001 612 K CA -0.596 56.029 56.287 0.562 0.000 0.915 612 K CB 0.807 33.667 32.500 0.600 0.000 1.047 612 K HN 0.559 nan 8.250 nan 0.000 0.458 613 N N 1.596 120.561 118.700 0.441 0.000 2.405 613 N HA 0.409 5.149 4.740 0.000 0.000 0.299 613 N C -1.202 174.334 175.510 0.042 0.000 1.075 613 N CA -0.470 52.738 53.050 0.264 0.000 0.884 613 N CB 1.399 39.983 38.487 0.162 0.000 1.194 613 N HN 0.365 nan 8.380 nan 0.000 0.491 614 F N 1.593 121.355 119.950 -0.312 0.000 2.653 614 F HA 0.328 4.855 4.527 0.000 0.000 0.327 614 F C 0.321 175.942 175.800 -0.298 0.000 1.195 614 F CA 0.205 57.776 58.000 -0.716 0.000 0.993 614 F CB 0.838 38.799 39.000 -1.732 0.000 1.259 614 F HN 0.858 nan 8.300 nan 0.000 0.478 615 T N 2.642 116.682 114.554 -0.858 0.000 14.137 615 T HA -0.284 4.066 4.350 0.000 0.000 0.419 615 T C 0.473 174.993 174.700 -0.299 0.000 1.441 615 T CA 1.586 63.306 62.100 -0.633 0.000 2.333 615 T CB -0.926 67.478 68.868 -0.774 0.000 2.760 615 T HN 0.805 nan 8.240 nan 0.000 0.269 616 D N 1.607 121.876 120.400 -0.219 0.000 2.388 616 D HA 0.169 4.809 4.640 0.000 0.000 0.221 616 D C 0.218 176.460 176.300 -0.095 0.000 1.133 616 D CA -0.009 53.914 54.000 -0.128 0.000 0.831 616 D CB 0.261 40.996 40.800 -0.108 0.000 0.962 616 D HN 0.201 nan 8.370 nan 0.000 0.502 617 K N 0.084 120.442 120.400 -0.070 0.000 2.238 617 K HA 0.485 4.805 4.320 0.000 0.000 0.239 617 K C -0.669 175.924 176.600 -0.011 0.000 0.987 617 K CA -0.572 55.669 56.287 -0.077 0.000 0.857 617 K CB 2.154 34.602 32.500 -0.085 0.000 1.154 617 K HN 0.032 nan 8.250 nan 0.000 0.439 618 c N 1.628 120.150 118.600 -0.131 0.000 2.408 618 c HA 0.576 5.146 4.570 0.000 0.000 0.321 618 c C -1.005 173.165 174.090 0.133 0.000 1.245 618 c CA -0.885 55.537 56.329 0.155 0.000 1.523 618 c CB -0.357 42.226 42.510 0.122 0.000 2.178 618 c HN 0.613 nan 8.230 nan 0.000 0.488 619 Y N 0.965 121.530 120.300 0.441 0.000 2.446 619 Y HA 0.521 5.071 4.550 0.000 0.000 0.345 619 Y C -0.409 175.306 175.900 -0.308 0.000 0.984 619 Y CA -0.815 57.324 58.100 0.065 0.000 1.058 619 Y CB 1.078 39.541 38.460 0.005 0.000 1.220 619 Y HN 0.672 nan 8.280 nan 0.000 0.455 620 Y N 3.583 123.339 120.300 -0.907 0.000 2.328 620 Y HA 0.555 5.105 4.550 0.000 0.000 0.333 620 Y C -1.800 173.663 175.900 -0.729 0.000 0.958 620 Y CA -2.026 55.406 58.100 -1.113 0.000 1.167 620 Y CB 0.415 37.809 38.460 -1.776 0.000 1.151 620 Y HN 0.491 nan 8.280 nan 0.000 0.470 621 F N 4.936 124.355 119.950 -0.886 0.000 2.350 621 F HA 0.286 4.813 4.527 0.000 0.000 0.365 621 F C 0.813 175.961 175.800 -1.086 0.000 1.122 621 F CA -0.691 56.889 58.000 -0.699 0.000 1.139 621 F CB 0.650 39.383 39.000 -0.446 0.000 1.220 621 F HN 0.530 nan 8.300 nan 0.000 0.499 622 S N 3.356 118.452 115.700 -1.008 0.000 2.566 622 S HA 0.134 4.604 4.470 0.000 0.000 0.280 622 S C 0.674 174.923 174.600 -0.586 0.000 1.343 622 S CA -0.416 57.150 58.200 -1.057 0.000 1.036 622 S CB 0.786 62.957 63.200 -1.716 0.000 0.866 622 S HN 0.726 nan 8.310 nan 0.000 0.526 623 L N 0.184 121.174 121.223 -0.390 0.000 2.609 623 L HA 0.303 4.643 4.340 0.000 0.000 0.230 623 L C 0.517 177.266 176.870 -0.201 0.000 1.087 623 L CA 0.070 54.779 54.840 -0.217 0.000 0.874 623 L CB -0.045 41.961 42.059 -0.088 0.000 1.114 623 L HN 0.628 nan 8.230 nan 0.000 0.488 624 E N 0.866 120.911 120.200 -0.258 0.000 2.349 624 E HA 0.260 4.610 4.350 0.000 0.000 0.265 624 E C -0.614 175.891 176.600 -0.158 0.000 1.064 624 E CA 0.026 56.325 56.400 -0.169 0.000 0.886 624 E CB 0.810 30.419 29.700 -0.153 0.000 1.036 624 E HN -0.025 nan 8.360 nan 0.000 0.413 625 K N 2.309 122.694 120.400 -0.025 0.000 2.345 625 K HA 0.457 4.777 4.320 0.000 0.000 0.255 625 K C -0.522 176.158 176.600 0.133 0.000 0.934 625 K CA -0.803 55.498 56.287 0.024 0.000 0.801 625 K CB 1.669 34.149 32.500 -0.034 0.000 1.137 625 K HN 0.363 nan 8.250 nan 0.000 0.424 626 E N 1.615 121.962 120.200 0.244 0.000 2.456 626 E HA 0.340 4.690 4.350 0.000 0.000 0.278 626 E C -0.294 176.519 176.600 0.355 0.000 1.034 626 E CA -0.787 55.750 56.400 0.229 0.000 0.846 626 E CB 1.404 31.202 29.700 0.164 0.000 1.460 626 E HN 0.575 nan 8.360 nan 0.000 0.463 627 I N -1.481 119.238 120.570 0.249 0.000 2.886 627 I HA 0.233 4.403 4.170 0.000 0.000 0.299 627 I C 1.538 177.680 176.117 0.040 0.000 1.044 627 I CA -0.638 60.836 61.300 0.291 0.000 1.310 627 I CB 0.399 38.499 38.000 0.166 0.000 1.441 627 I HN 0.481 nan 8.210 nan 0.000 0.578 628 F N 1.807 121.471 119.950 -0.475 0.000 2.063 628 F HA -0.285 4.242 4.527 0.000 0.000 0.298 628 F C 2.437 177.949 175.800 -0.481 0.000 1.109 628 F CA 2.594 59.979 58.000 -1.026 0.000 1.212 628 F CB -0.187 38.163 39.000 -1.083 0.000 0.973 628 F HN 0.780 nan 8.300 nan 0.000 0.480 629 E N 0.478 120.587 120.200 -0.151 0.000 2.070 629 E HA -0.236 4.114 4.350 0.000 0.000 0.197 629 E C 1.789 178.274 176.600 -0.191 0.000 1.004 629 E CA 2.097 58.417 56.400 -0.132 0.000 0.805 629 E CB -0.521 29.171 29.700 -0.013 0.000 0.744 629 E HN 0.421 nan 8.360 nan 0.000 0.451 630 D N -0.834 119.482 120.400 -0.140 0.000 2.269 630 D HA 0.002 4.642 4.640 0.000 0.000 0.208 630 D C 1.507 177.678 176.300 -0.215 0.000 0.963 630 D CA 1.058 54.997 54.000 -0.101 0.000 0.864 630 D CB -0.139 40.656 40.800 -0.009 0.000 0.936 630 D HN 0.310 nan 8.370 nan 0.000 0.505 631 A N 0.763 123.330 122.820 -0.422 0.000 1.898 631 A HA -0.124 4.196 4.320 0.000 0.000 0.214 631 A C 2.066 179.233 177.584 -0.694 0.000 1.183 631 A CA 1.104 52.637 52.037 -0.841 0.000 0.622 631 A CB -0.265 18.267 19.000 -0.779 0.000 0.824 631 A HN 0.098 nan 8.150 nan 0.000 0.444 632 K N 0.045 120.088 120.400 -0.594 0.000 2.002 632 K HA -0.104 4.216 4.320 0.000 0.000 0.209 632 K C 1.875 178.351 176.600 -0.208 0.000 1.048 632 K CA 1.595 57.631 56.287 -0.418 0.000 0.930 632 K CB -0.371 31.867 32.500 -0.438 0.000 0.714 632 K HN 0.465 nan 8.250 nan 0.000 0.438 633 L N 0.173 121.299 121.223 -0.161 0.000 2.083 633 L HA -0.174 4.166 4.340 0.000 0.000 0.209 633 L C 2.495 179.334 176.870 -0.051 0.000 1.083 633 L CA 1.196 55.988 54.840 -0.080 0.000 0.752 633 L CB -0.558 41.469 42.059 -0.053 0.000 0.899 633 L HN 0.214 nan 8.230 nan 0.000 0.433 634 F N 0.494 120.330 119.950 -0.190 0.000 2.095 634 F HA -0.294 4.233 4.527 0.000 0.000 0.298 634 F C 2.594 178.354 175.800 -0.068 0.000 1.104 634 F CA 1.833 59.762 58.000 -0.119 0.000 1.232 634 F CB -0.346 38.562 39.000 -0.153 0.000 0.987 634 F HN 0.060 nan 8.300 nan 0.000 0.475 635 c N 0.618 119.292 118.600 0.124 0.000 2.425 635 c HA -0.152 4.418 4.570 0.000 0.000 0.277 635 c C 2.552 176.636 174.090 -0.010 0.000 1.280 635 c CA 1.231 57.629 56.329 0.115 0.000 1.744 635 c CB -1.279 41.283 42.510 0.087 0.000 1.989 635 c HN 0.525 nan 8.230 nan 0.000 0.491 636 E N 0.738 120.911 120.200 -0.044 0.000 2.204 636 E HA -0.172 4.178 4.350 0.000 0.000 0.195 636 E C 1.213 177.758 176.600 -0.091 0.000 0.990 636 E CA 0.938 57.309 56.400 -0.049 0.000 0.821 636 E CB -0.211 29.465 29.700 -0.040 0.000 0.750 636 E HN 0.681 nan 8.360 nan 0.000 0.477 637 D N 0.339 120.645 120.400 -0.157 0.000 2.355 637 D HA -0.039 4.601 4.640 0.000 0.000 0.218 637 D C 1.048 177.217 176.300 -0.218 0.000 1.004 637 D CA 0.590 54.471 54.000 -0.198 0.000 0.880 637 D CB 0.268 40.904 40.800 -0.273 0.000 0.911 637 D HN 0.004 nan 8.370 nan 0.000 0.528 638 K N 0.228 120.513 120.400 -0.190 0.000 2.399 638 K HA 0.146 4.466 4.320 0.000 0.000 0.204 638 K C 0.223 176.749 176.600 -0.123 0.000 1.023 638 K CA -0.220 55.983 56.287 -0.139 0.000 1.127 638 K CB 0.841 33.350 32.500 0.014 0.000 0.856 638 K HN -0.227 nan 8.250 nan 0.000 0.514 639 S N 0.977 116.612 115.700 -0.108 0.000 3.682 639 S HA -0.154 4.316 4.470 0.000 0.000 0.354 639 S C 0.216 174.758 174.600 -0.097 0.000 1.034 639 S CA 0.961 59.101 58.200 -0.100 0.000 1.084 639 S CB -1.610 61.513 63.200 -0.129 0.000 0.903 639 S HN 0.664 nan 8.310 nan 0.000 0.470 640 S N -0.090 115.577 115.700 -0.055 0.000 2.851 640 S HA 0.912 5.382 4.470 0.000 0.000 0.313 640 S C -0.835 173.720 174.600 -0.075 0.000 1.163 640 S CA -0.562 57.578 58.200 -0.099 0.000 0.850 640 S CB 1.677 64.916 63.200 0.064 0.000 1.245 640 S HN 0.873 nan 8.310 nan 0.000 0.558 641 H N -1.514 117.502 119.070 -0.090 0.000 2.961 641 H HA 0.665 5.221 4.556 0.000 0.000 0.371 641 H C -1.047 174.179 175.328 -0.170 0.000 1.190 641 H CA -1.132 54.829 56.048 -0.145 0.000 1.138 641 H CB 0.055 29.665 29.762 -0.254 0.000 1.816 641 H HN 0.645 nan 8.280 nan 0.000 0.551 642 L N 1.842 123.127 121.223 0.105 0.000 2.559 642 L HA 0.008 4.348 4.340 0.000 0.000 0.282 642 L C 0.627 177.611 176.870 0.189 0.000 1.232 642 L CA -0.278 54.643 54.840 0.135 0.000 0.885 642 L CB 0.388 42.525 42.059 0.130 0.000 1.131 642 L HN 0.574 nan 8.230 nan 0.000 0.498 643 V N 5.507 125.509 119.914 0.147 0.000 2.720 643 V HA -0.091 4.029 4.120 0.000 0.000 0.307 643 V C -0.071 176.208 176.094 0.309 0.000 1.071 643 V CA 0.634 63.014 62.300 0.133 0.000 1.199 643 V CB -0.098 31.836 31.823 0.185 0.000 0.900 643 V HN 0.390 nan 8.190 nan 0.000 0.494 644 F N 6.837 126.799 119.950 0.019 0.000 2.411 644 F HA 0.513 5.040 4.527 0.000 0.000 0.352 644 F C 0.382 175.799 175.800 -0.638 0.000 1.123 644 F CA -0.960 56.603 58.000 -0.728 0.000 1.044 644 F CB 1.404 39.928 39.000 -0.793 0.000 1.135 644 F HN 0.291 nan 8.300 nan 0.000 0.461 645 I N 3.956 124.181 120.570 -0.576 0.000 2.310 645 I HA 0.157 4.327 4.170 0.000 0.000 0.287 645 I C -0.193 176.022 176.117 0.163 0.000 1.073 645 I CA -0.148 61.194 61.300 0.071 0.000 1.216 645 I CB 0.593 38.885 38.000 0.485 0.000 1.415 645 I HN 0.641 nan 8.210 nan 0.000 0.480 646 N N 3.046 121.766 118.700 0.033 0.000 2.280 646 N HA 0.019 4.759 4.740 0.000 0.000 0.192 646 N C -0.134 175.405 175.510 0.049 0.000 1.109 646 N CA -0.151 52.953 53.050 0.090 0.000 0.855 646 N CB 0.475 38.962 38.487 0.000 0.000 0.974 646 N HN 0.606 nan 8.380 nan 0.000 0.482 647 S N -0.833 114.760 115.700 -0.179 0.000 2.565 647 S HA 0.307 4.777 4.470 0.000 0.000 0.269 647 S C 0.564 174.708 174.600 -0.761 0.000 1.153 647 S CA -1.128 56.836 58.200 -0.393 0.000 0.835 647 S CB 1.755 64.893 63.200 -0.104 0.000 1.122 647 S HN 0.236 nan 8.310 nan 0.000 0.462 648 R N 0.698 120.745 120.500 -0.754 0.000 2.148 648 R HA -0.019 4.321 4.340 0.000 0.000 0.227 648 R C 0.892 177.090 176.300 -0.170 0.000 1.103 648 R CA 1.693 57.500 56.100 -0.489 0.000 0.983 648 R CB -0.686 29.533 30.300 -0.135 0.000 0.874 648 R HN 0.638 nan 8.270 nan 0.000 0.451 649 E N 1.457 121.609 120.200 -0.079 0.000 2.072 649 E HA -0.184 4.166 4.350 0.000 0.000 0.191 649 E C 1.830 178.452 176.600 0.037 0.000 0.985 649 E CA 1.548 57.982 56.400 0.055 0.000 0.801 649 E CB -0.126 29.671 29.700 0.162 0.000 0.750 649 E HN 0.571 nan 8.360 nan 0.000 0.452 650 E N 0.295 120.522 120.200 0.044 0.000 2.072 650 E HA -0.271 4.079 4.350 0.000 0.000 0.191 650 E C 2.085 178.656 176.600 -0.049 0.000 0.985 650 E CA 1.063 57.459 56.400 -0.005 0.000 0.801 650 E CB 0.068 29.859 29.700 0.152 0.000 0.750 650 E HN 0.098 nan 8.360 nan 0.000 0.452 651 Q N 0.444 120.241 119.800 -0.005 0.000 2.096 651 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 651 Q C 2.144 178.167 176.000 0.038 0.000 0.982 651 Q CA 1.759 57.623 55.803 0.102 0.000 0.850 651 Q CB -0.130 28.722 28.738 0.189 0.000 0.901 651 Q HN 0.221 nan 8.270 nan 0.000 0.422 652 Q N -1.093 118.704 119.800 -0.006 0.000 2.084 652 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 652 Q C 1.780 177.746 176.000 -0.055 0.000 0.978 652 Q CA 1.634 57.423 55.803 -0.022 0.000 0.844 652 Q CB -0.596 28.140 28.738 -0.002 0.000 0.898 652 Q HN 0.595 nan 8.270 nan 0.000 0.426 653 W N 1.074 122.179 121.300 -0.325 0.000 2.379 653 W HA -0.112 4.548 4.660 0.000 0.000 0.307 653 W C 1.889 178.269 176.519 -0.231 0.000 1.200 653 W CA 1.132 58.234 57.345 -0.404 0.000 1.297 653 W CB -0.367 28.481 29.460 -1.020 0.000 1.140 653 W HN 0.021 nan 8.180 nan 0.000 0.507 654 I N 0.888 121.367 120.570 -0.152 0.000 2.226 654 I HA -0.345 3.825 4.170 0.000 0.000 0.245 654 I C 2.554 178.561 176.117 -0.184 0.000 1.100 654 I CA 1.881 63.097 61.300 -0.139 0.000 1.374 654 I CB -0.793 37.240 38.000 0.054 0.000 1.057 654 I HN -0.021 nan 8.210 nan 0.000 0.413 655 K N 1.732 122.050 120.400 -0.137 0.000 2.160 655 K HA -0.238 4.083 4.320 0.000 0.000 0.206 655 K C 1.967 178.398 176.600 -0.282 0.000 1.047 655 K CA 1.621 57.813 56.287 -0.158 0.000 0.930 655 K CB 0.001 32.435 32.500 -0.111 0.000 0.720 655 K HN 0.285 nan 8.250 nan 0.000 0.450 656 K N -0.687 119.487 120.400 -0.376 0.000 2.211 656 K HA -0.115 4.205 4.320 0.000 0.000 0.203 656 K C 0.944 177.077 176.600 -0.779 0.000 1.050 656 K CA 1.207 57.168 56.287 -0.543 0.000 0.945 656 K CB -0.040 32.078 32.500 -0.636 0.000 0.732 656 K HN 0.378 nan 8.250 nan 0.000 0.451 657 H N -0.756 117.807 119.070 -0.846 0.000 2.505 657 H HA 0.076 4.632 4.556 0.000 0.000 0.289 657 H C 0.394 175.193 175.328 -0.881 0.000 1.052 657 H CA 0.471 55.876 56.048 -1.073 0.000 1.156 657 H CB 0.545 29.105 29.762 -2.004 0.000 1.507 657 H HN 0.128 nan 8.280 nan 0.000 0.548 658 T N -3.066 111.194 114.554 -0.490 0.000 3.337 658 T HA 0.170 4.520 4.350 0.000 0.000 0.299 658 T C 0.184 174.766 174.700 -0.197 0.000 0.998 658 T CA -0.386 61.479 62.100 -0.392 0.000 0.948 658 T CB -0.540 68.044 68.868 -0.474 0.000 1.170 658 T HN 0.071 nan 8.240 nan 0.000 0.508 659 V N 1.713 121.494 119.914 -0.221 0.000 2.637 659 V HA 0.678 4.798 4.120 0.000 0.000 0.296 659 V C 0.538 176.584 176.094 -0.080 0.000 1.046 659 V CA 1.657 63.864 62.300 -0.154 0.000 1.066 659 V CB 0.215 31.928 31.823 -0.184 0.000 0.968 659 V HN 1.075 nan 8.190 nan 0.000 0.483 660 G N 5.629 114.419 108.800 -0.017 0.000 2.347 660 G HA2 0.018 3.978 3.960 0.000 0.000 0.321 660 G HA3 0.018 3.978 3.960 0.000 0.000 0.321 660 G C 0.065 174.989 174.900 0.040 0.000 1.412 660 G CA -0.208 44.895 45.100 0.005 0.000 0.990 660 G HN 1.107 nan 8.290 nan 0.000 0.637 661 R N -0.219 120.293 120.500 0.020 0.000 2.120 661 R HA -0.034 4.306 4.340 0.000 0.000 0.234 661 R C 0.914 177.216 176.300 0.002 0.000 1.123 661 R CA 1.550 57.661 56.100 0.019 0.000 0.975 661 R CB -0.515 29.782 30.300 -0.005 0.000 0.866 661 R HN 0.657 nan 8.270 nan 0.000 0.446 662 E N 2.585 122.766 120.200 -0.031 0.000 2.373 662 E HA 0.121 4.471 4.350 0.000 0.000 0.267 662 E C -0.916 175.631 176.600 -0.088 0.000 1.032 662 E CA -0.221 56.112 56.400 -0.111 0.000 0.889 662 E CB 1.073 30.650 29.700 -0.206 0.000 0.984 662 E HN 0.073 nan 8.360 nan 0.000 0.425 663 S N 2.018 117.604 115.700 -0.189 0.000 2.654 663 S HA 0.423 4.893 4.470 0.000 0.000 0.283 663 S C -0.797 173.586 174.600 -0.361 0.000 1.180 663 S CA -0.678 57.435 58.200 -0.143 0.000 1.021 663 S CB 0.454 63.514 63.200 -0.235 0.000 1.018 663 S HN 0.518 nan 8.310 nan 0.000 0.532 664 H N -0.659 118.302 119.070 -0.182 0.000 2.658 664 H HA 0.310 4.866 4.556 0.000 0.000 0.337 664 H C -1.099 174.232 175.328 0.005 0.000 1.009 664 H CA -0.518 55.466 56.048 -0.107 0.000 1.231 664 H CB 0.534 30.301 29.762 0.009 0.000 1.508 664 H HN 0.628 nan 8.280 nan 0.000 0.517 665 W N 4.710 126.105 121.300 0.158 0.000 2.170 665 W HA 0.242 4.902 4.660 0.000 0.000 0.342 665 W C 0.449 177.111 176.519 0.238 0.000 1.294 665 W CA -0.358 57.107 57.345 0.200 0.000 1.246 665 W CB 0.441 30.023 29.460 0.203 0.000 1.156 665 W HN 0.461 nan 8.180 nan 0.000 0.572 666 I N -0.280 120.633 120.570 0.571 0.000 3.002 666 I HA 0.710 4.880 4.170 0.000 0.000 0.310 666 I C 0.671 177.113 176.117 0.542 0.000 1.087 666 I CA -1.450 60.106 61.300 0.427 0.000 1.017 666 I CB 1.850 39.991 38.000 0.235 0.000 1.226 666 I HN 0.498 nan 8.210 nan 0.000 0.443 667 G N 3.328 112.508 108.800 0.633 0.000 3.455 667 G HA2 0.412 4.372 3.960 0.000 0.000 0.250 667 G HA3 0.412 4.372 3.960 0.000 0.000 0.250 667 G C -0.676 174.627 174.900 0.672 0.000 1.071 667 G CA 0.071 45.617 45.100 0.743 0.000 1.812 667 G HN 0.432 nan 8.290 nan 0.000 0.643 668 L N 1.548 123.003 121.223 0.387 0.000 2.385 668 L HA 0.820 5.160 4.340 0.000 0.000 0.273 668 L C -0.005 177.023 176.870 0.263 0.000 0.990 668 L CA -0.269 54.588 54.840 0.029 0.000 0.821 668 L CB 2.465 44.236 42.059 -0.480 0.000 1.279 668 L HN 0.190 nan 8.230 nan 0.000 0.412 669 T N -0.336 114.321 114.554 0.172 0.000 2.843 669 T HA 0.557 4.907 4.350 0.000 0.000 0.302 669 T C -0.895 173.497 174.700 -0.513 0.000 1.232 669 T CA -0.265 61.788 62.100 -0.079 0.000 1.009 669 T CB 1.751 70.496 68.868 -0.205 0.000 1.254 669 T HN 0.638 nan 8.240 nan 0.000 0.504 670 D N -0.009 119.798 120.400 -0.990 0.000 2.837 670 D HA 0.225 4.865 4.640 0.000 0.000 0.340 670 D C 0.750 176.699 176.300 -0.585 0.000 1.451 670 D CA -0.450 52.928 54.000 -1.036 0.000 0.798 670 D CB -0.008 39.613 40.800 -1.966 0.000 1.169 670 D HN 0.352 nan 8.370 nan 0.000 0.449 671 S N 0.517 115.980 115.700 -0.395 0.000 2.371 671 S HA -0.147 4.323 4.470 0.000 0.000 0.224 671 S C 1.672 176.157 174.600 -0.191 0.000 1.029 671 S CA 0.953 59.002 58.200 -0.252 0.000 0.978 671 S CB 0.033 63.119 63.200 -0.191 0.000 0.833 671 S HN 0.502 nan 8.310 nan 0.000 0.466 672 E N 0.387 120.482 120.200 -0.175 0.000 2.085 672 E HA -0.169 4.181 4.350 0.000 0.000 0.194 672 E C 0.469 176.990 176.600 -0.131 0.000 0.994 672 E CA 0.995 57.320 56.400 -0.126 0.000 0.801 672 E CB 0.190 29.828 29.700 -0.104 0.000 0.743 672 E HN 0.196 nan 8.360 nan 0.000 0.453 673 Q N 0.520 120.215 119.800 -0.175 0.000 2.444 673 Q HA 0.131 4.471 4.340 0.000 0.000 0.239 673 Q C -1.880 173.989 176.000 -0.219 0.000 0.853 673 Q CA -0.380 55.328 55.803 -0.158 0.000 0.856 673 Q CB 1.553 30.222 28.738 -0.116 0.000 1.413 673 Q HN 0.058 nan 8.270 nan 0.000 0.437 674 E N 1.440 121.519 120.200 -0.202 0.000 2.708 674 E HA 0.058 4.408 4.350 0.000 0.000 0.260 674 E C -0.089 176.395 176.600 -0.194 0.000 0.937 674 E CA 1.907 58.174 56.400 -0.222 0.000 0.953 674 E CB 0.155 29.772 29.700 -0.138 0.000 0.915 674 E HN 0.722 nan 8.360 nan 0.000 0.487 675 S N 1.758 117.317 115.700 -0.234 0.000 2.000 675 S HA -0.280 4.190 4.470 0.000 0.000 0.243 675 S C 0.208 174.763 174.600 -0.074 0.000 1.092 675 S CA 1.219 59.373 58.200 -0.077 0.000 1.426 675 S CB -1.130 62.058 63.200 -0.021 0.000 1.779 675 S HN 0.737 nan 8.310 nan 0.000 0.565 676 E N 0.673 120.747 120.200 -0.211 0.000 1.998 676 E HA 0.252 4.602 4.350 0.000 0.000 0.257 676 E C -0.891 175.574 176.600 -0.226 0.000 1.038 676 E CA -0.506 55.821 56.400 -0.121 0.000 0.869 676 E CB 0.268 29.907 29.700 -0.101 0.000 1.135 676 E HN 0.372 nan 8.360 nan 0.000 0.430 677 W N 3.720 125.023 121.300 0.005 0.000 2.266 677 W HA 0.248 4.908 4.660 0.000 0.000 0.317 677 W C 0.272 176.708 176.519 -0.139 0.000 1.310 677 W CA -0.275 57.054 57.345 -0.026 0.000 1.207 677 W CB 0.744 30.276 29.460 0.119 0.000 1.199 677 W HN 0.200 nan 8.180 nan 0.000 0.544 678 K N 2.130 122.495 120.400 -0.057 0.000 2.469 678 K HA 0.362 4.683 4.320 0.000 0.000 0.254 678 K C -0.930 175.509 176.600 -0.269 0.000 0.939 678 K CA -0.963 55.227 56.287 -0.162 0.000 0.812 678 K CB 1.826 34.279 32.500 -0.079 0.000 1.301 678 K HN 0.338 nan 8.250 nan 0.000 0.433 679 W N 2.412 123.629 121.300 -0.139 0.000 2.049 679 W HA 0.128 4.788 4.660 0.000 0.000 0.356 679 W C 1.415 177.730 176.519 -0.341 0.000 1.323 679 W CA -0.534 56.568 57.345 -0.405 0.000 1.336 679 W CB 0.219 29.076 29.460 -1.005 0.000 1.176 679 W HN 0.466 nan 8.180 nan 0.000 0.623 680 L N 1.129 122.346 121.223 -0.009 0.000 2.265 680 L HA -0.207 4.134 4.340 0.000 0.000 0.215 680 L C 1.863 178.779 176.870 0.077 0.000 1.117 680 L CA 1.252 56.191 54.840 0.165 0.000 0.782 680 L CB -0.765 41.545 42.059 0.419 0.000 0.914 680 L HN 0.536 nan 8.230 nan 0.000 0.441 681 D N -0.557 119.792 120.400 -0.085 0.000 2.363 681 D HA -0.005 4.635 4.640 0.000 0.000 0.226 681 D C 1.513 177.808 176.300 -0.010 0.000 1.020 681 D CA 0.882 54.881 54.000 -0.002 0.000 0.892 681 D CB 0.154 40.961 40.800 0.011 0.000 0.900 681 D HN 0.283 nan 8.370 nan 0.000 0.531 682 G N 0.025 108.812 108.800 -0.023 0.000 2.213 682 G HA2 -0.277 3.683 3.960 0.000 0.000 0.236 682 G HA3 -0.277 3.683 3.960 0.000 0.000 0.236 682 G C 0.385 175.295 174.900 0.016 0.000 0.991 682 G CA 0.289 45.388 45.100 -0.001 0.000 0.629 682 G HN 0.828 nan 8.290 nan 0.000 0.517 683 S N 1.122 116.845 115.700 0.038 0.000 2.564 683 S HA 0.606 5.076 4.470 0.000 0.000 0.278 683 S C -2.065 172.618 174.600 0.138 0.000 1.333 683 S CA -0.999 57.261 58.200 0.099 0.000 1.048 683 S CB 1.797 65.074 63.200 0.127 0.000 0.900 683 S HN 0.202 nan 8.310 nan 0.000 0.505 684 P HA 0.144 nan 4.420 nan 0.000 0.269 684 P C -0.085 177.325 177.300 0.184 0.000 1.215 684 P CA -0.543 62.623 63.100 0.110 0.000 0.780 684 P CB 0.445 32.208 31.700 0.105 0.000 0.898 685 V N 2.172 122.161 119.914 0.124 0.000 2.740 685 V HA 0.012 4.132 4.120 0.000 0.000 0.303 685 V C 0.678 176.956 176.094 0.307 0.000 1.054 685 V CA 0.941 63.371 62.300 0.216 0.000 1.106 685 V CB 0.849 32.750 31.823 0.131 0.000 0.957 685 V HN 0.598 nan 8.190 nan 0.000 0.486 686 D N 4.020 124.671 120.400 0.418 0.000 3.061 686 D HA 0.052 4.692 4.640 0.000 0.000 0.243 686 D C -0.148 176.341 176.300 0.315 0.000 1.572 686 D CA 0.157 54.347 54.000 0.317 0.000 1.269 686 D CB -0.169 40.816 40.800 0.309 0.000 1.023 686 D HN 0.547 nan 8.370 nan 0.000 0.280 687 Y N 2.517 122.995 120.300 0.297 0.000 2.511 687 Y HA 0.257 4.807 4.550 0.000 0.000 0.332 687 Y C -0.091 175.974 175.900 0.274 0.000 1.177 687 Y CA 0.135 58.377 58.100 0.236 0.000 1.422 687 Y CB 0.191 38.798 38.460 0.245 0.000 1.271 687 Y HN -0.028 nan 8.280 nan 0.000 0.550 688 K N 3.445 123.303 120.400 -0.905 0.000 2.477 688 K HA 0.477 4.797 4.320 0.000 0.000 0.255 688 K C -1.513 174.067 176.600 -1.701 0.000 0.952 688 K CA -1.172 54.446 56.287 -1.116 0.000 0.826 688 K CB 1.823 34.071 32.500 -0.420 0.000 1.331 688 K HN 0.516 nan 8.250 nan 0.000 0.437 689 N N 1.237 118.514 118.700 -2.372 0.000 2.622 689 N HA 0.211 4.951 4.740 0.000 0.000 0.293 689 N C -1.839 172.922 175.510 -1.248 0.000 1.788 689 N CA -0.560 51.536 53.050 -1.589 0.000 0.860 689 N CB 0.333 38.013 38.487 -1.345 0.000 1.388 689 N HN 0.586 nan 8.380 nan 0.000 0.496 690 W N 1.659 122.539 121.300 -0.699 0.000 2.181 690 W HA 0.243 4.903 4.660 0.000 0.000 0.335 690 W C 1.125 177.520 176.519 -0.206 0.000 1.310 690 W CA -0.501 56.666 57.345 -0.298 0.000 1.226 690 W CB 0.610 29.948 29.460 -0.203 0.000 1.155 690 W HN -0.020 nan 8.180 nan 0.000 0.565 691 K N 2.667 123.174 120.400 0.178 0.000 2.350 691 K HA 0.367 4.687 4.320 0.000 0.000 0.279 691 K C 0.190 176.828 176.600 0.064 0.000 1.027 691 K CA -0.479 55.858 56.287 0.085 0.000 0.969 691 K CB 0.554 33.107 32.500 0.089 0.000 0.954 691 K HN 0.595 nan 8.250 nan 0.000 0.474 692 A N 3.121 125.957 122.820 0.026 0.000 2.563 692 A HA 0.232 4.552 4.320 0.000 0.000 0.256 692 A C 1.133 178.714 177.584 -0.005 0.000 1.056 692 A CA 1.057 53.098 52.037 0.007 0.000 0.775 692 A CB -1.017 17.984 19.000 0.001 0.000 0.973 692 A HN 1.107 nan 8.150 nan 0.000 0.516 693 G N 1.385 110.171 108.800 -0.022 0.000 2.231 693 G HA2 -0.140 3.820 3.960 0.000 0.000 0.206 693 G HA3 -0.140 3.820 3.960 0.000 0.000 0.206 693 G C 0.087 174.949 174.900 -0.063 0.000 0.996 693 G CA 0.167 45.248 45.100 -0.031 0.000 0.645 693 G HN 0.825 nan 8.290 nan 0.000 0.498 694 Q N 0.980 120.729 119.800 -0.084 0.000 2.257 694 Q HA 0.566 4.906 4.340 0.000 0.000 0.262 694 Q C -2.525 173.149 176.000 -0.544 0.000 0.997 694 Q CA -1.908 53.781 55.803 -0.189 0.000 0.873 694 Q CB 2.252 30.980 28.738 -0.017 0.000 1.312 694 Q HN 0.345 nan 8.270 nan 0.000 0.450 695 P HA 0.125 nan 4.420 nan 0.000 0.279 695 P C -0.551 176.610 177.300 -0.232 0.000 1.239 695 P CA -0.230 62.487 63.100 -0.638 0.000 0.789 695 P CB 0.816 31.965 31.700 -0.917 0.000 0.933 696 D N 0.278 120.644 120.400 -0.057 0.000 2.402 696 D HA -0.015 4.625 4.640 0.000 0.000 0.216 696 D C 0.572 176.952 176.300 0.133 0.000 1.128 696 D CA -0.636 53.403 54.000 0.065 0.000 0.833 696 D CB -1.048 39.857 40.800 0.174 0.000 0.971 696 D HN 0.181 nan 8.370 nan 0.000 0.503 697 N N 0.903 119.677 118.700 0.123 0.000 2.696 697 N HA -0.245 4.495 4.740 0.000 0.000 0.254 697 N C -0.643 174.960 175.510 0.154 0.000 0.988 697 N CA 0.301 53.432 53.050 0.136 0.000 0.775 697 N CB -1.061 37.467 38.487 0.068 0.000 0.933 697 N HN 0.509 nan 8.380 nan 0.000 0.539 698 W N 0.237 121.548 121.300 0.019 0.000 2.409 698 W HA 0.209 4.869 4.660 0.000 0.000 0.338 698 W C 1.264 177.822 176.519 0.066 0.000 1.273 698 W CA 1.559 58.924 57.345 0.033 0.000 1.299 698 W CB -0.258 29.214 29.460 0.021 0.000 1.192 698 W HN 0.600 nan 8.180 nan 0.000 0.565 699 G N 2.570 111.202 108.800 -0.280 0.000 2.132 699 G HA2 -0.369 3.591 3.960 0.000 0.000 0.234 699 G HA3 -0.369 3.591 3.960 0.000 0.000 0.234 699 G C 1.056 175.894 174.900 -0.104 0.000 0.989 699 G CA 0.633 45.726 45.100 -0.012 0.000 0.676 699 G HN 0.883 nan 8.290 nan 0.000 0.522 700 S N -0.363 115.278 115.700 -0.100 0.000 2.368 700 S HA 0.079 4.549 4.470 0.000 0.000 0.225 700 S C 2.612 177.168 174.600 -0.073 0.000 1.030 700 S CA 1.653 59.797 58.200 -0.093 0.000 0.999 700 S CB -0.873 62.285 63.200 -0.070 0.000 0.844 700 S HN 1.648 nan 8.310 nan 0.000 0.459 701 G N 2.739 111.519 108.800 -0.032 0.000 2.545 701 G HA2 -0.295 3.665 3.960 0.000 0.000 0.222 701 G HA3 -0.295 3.665 3.960 0.000 0.000 0.222 701 G C 1.355 176.297 174.900 0.072 0.000 1.126 701 G CA 1.338 46.441 45.100 0.005 0.000 0.754 701 G HN 0.905 nan 8.290 nan 0.000 0.583 702 H N -0.725 118.300 119.070 -0.074 0.000 2.581 702 H HA 0.480 5.036 4.556 0.000 0.000 0.275 702 H C 0.636 175.947 175.328 -0.028 0.000 1.126 702 H CA 0.261 56.281 56.048 -0.046 0.000 1.097 702 H CB -0.109 29.629 29.762 -0.040 0.000 1.626 702 H HN 0.430 nan 8.280 nan 0.000 0.565 703 G N 1.103 109.719 108.800 -0.307 0.000 2.341 703 G HA2 0.146 4.106 3.960 0.000 0.000 0.299 703 G HA3 0.146 4.106 3.960 0.000 0.000 0.299 703 G C -2.244 172.550 174.900 -0.177 0.000 1.274 703 G CA -0.593 44.344 45.100 -0.271 0.000 0.853 703 G HN -0.117 nan 8.290 nan 0.000 0.493 704 P HA 0.124 nan 4.420 nan 0.000 0.225 704 P C 1.351 178.606 177.300 -0.074 0.000 1.148 704 P CA 2.147 65.192 63.100 -0.091 0.000 0.779 704 P CB 0.190 31.846 31.700 -0.074 0.000 0.780 705 G N 0.712 109.466 108.800 -0.078 0.000 2.512 705 G HA2 -0.200 3.760 3.960 0.000 0.000 0.240 705 G HA3 -0.200 3.760 3.960 0.000 0.000 0.240 705 G C -1.068 173.871 174.900 0.065 0.000 1.246 705 G CA -0.434 44.661 45.100 -0.009 0.000 0.919 705 G HN 0.346 nan 8.290 nan 0.000 0.577 706 E N 1.069 121.347 120.200 0.130 0.000 2.129 706 E HA 0.509 4.859 4.350 0.000 0.000 0.268 706 E C -1.024 175.707 176.600 0.218 0.000 0.900 706 E CA -0.579 55.945 56.400 0.206 0.000 0.755 706 E CB 1.553 31.413 29.700 0.266 0.000 1.117 706 E HN 0.394 nan 8.360 nan 0.000 0.410 707 D N 1.879 122.360 120.400 0.134 0.000 2.571 707 D HA 0.151 4.791 4.640 0.000 0.000 0.239 707 D C -0.754 175.532 176.300 -0.023 0.000 1.267 707 D CA 0.024 54.004 54.000 -0.033 0.000 0.823 707 D CB 0.340 41.018 40.800 -0.205 0.000 1.056 707 D HN 0.221 nan 8.370 nan 0.000 0.494 708 c N 1.480 120.205 118.600 0.207 0.000 2.446 708 c HA 0.796 5.366 4.570 0.000 0.000 0.329 708 c C 0.575 174.994 174.090 0.549 0.000 1.166 708 c CA -1.049 55.266 56.329 -0.024 0.000 1.341 708 c CB 0.810 42.889 42.510 -0.719 0.000 1.970 708 c HN 0.354 nan 8.230 nan 0.000 0.452 709 A N 2.592 125.736 122.820 0.540 0.000 2.304 709 A HA 0.911 5.231 4.320 0.000 0.000 0.271 709 A C 0.327 178.276 177.584 0.608 0.000 1.091 709 A CA 0.148 52.474 52.037 0.483 0.000 0.812 709 A CB 0.452 19.458 19.000 0.010 0.000 1.056 709 A HN 1.358 nan 8.150 nan 0.000 0.489 710 G N -0.442 108.690 108.800 0.552 0.000 2.698 710 G HA2 0.532 4.492 3.960 0.000 0.000 0.293 710 G HA3 0.532 4.492 3.960 0.000 0.000 0.293 710 G C -1.270 173.864 174.900 0.390 0.000 1.437 710 G CA -0.820 44.523 45.100 0.406 0.000 0.852 710 G HN 0.700 nan 8.290 nan 0.000 0.499 711 L N 1.424 122.810 121.223 0.271 0.000 2.312 711 L HA 0.598 4.938 4.340 0.000 0.000 0.281 711 L C 0.727 177.772 176.870 0.293 0.000 1.070 711 L CA -0.629 54.390 54.840 0.299 0.000 0.805 711 L CB 1.115 43.312 42.059 0.230 0.000 1.174 711 L HN 0.665 nan 8.230 nan 0.000 0.434 712 I N -0.594 120.147 120.570 0.286 0.000 4.442 712 I HA 0.410 4.580 4.170 0.000 0.000 0.209 712 I C -0.355 175.876 176.117 0.190 0.000 1.016 712 I CA -0.919 60.533 61.300 0.253 0.000 1.579 712 I CB 0.376 38.530 38.000 0.256 0.000 1.300 712 I HN 0.262 nan 8.210 nan 0.000 0.409 713 Y N 1.764 122.110 120.300 0.076 0.000 2.702 713 Y HA 0.257 4.807 4.550 0.000 0.000 0.336 713 Y C 1.159 177.080 175.900 0.035 0.000 1.235 713 Y CA 0.946 59.068 58.100 0.038 0.000 1.492 713 Y CB 0.376 38.845 38.460 0.015 0.000 1.308 713 Y HN 0.735 nan 8.280 nan 0.000 0.589 714 A N 3.224 125.546 122.820 -0.829 0.000 3.132 714 A HA -0.203 4.118 4.320 0.000 0.000 0.266 714 A C 1.785 179.246 177.584 -0.204 0.000 1.216 714 A CA 1.694 53.394 52.037 -0.560 0.000 0.985 714 A CB -2.357 16.387 19.000 -0.426 0.000 1.102 714 A HN 2.526 nan 8.150 nan 0.000 0.833 715 G N -2.562 106.184 108.800 -0.090 0.000 2.176 715 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 715 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 715 G C -0.020 174.971 174.900 0.151 0.000 0.979 715 G CA 0.872 45.998 45.100 0.043 0.000 0.641 715 G HN 1.389 nan 8.290 nan 0.000 0.530 716 Q N -0.674 119.185 119.800 0.099 0.000 2.394 716 Q HA 0.382 4.722 4.340 0.000 0.000 0.248 716 Q C 0.013 176.196 176.000 0.304 0.000 0.992 716 Q CA -0.180 55.668 55.803 0.075 0.000 0.888 716 Q CB 0.742 29.509 28.738 0.047 0.000 1.257 716 Q HN 0.373 nan 8.270 nan 0.000 0.462 717 W N 1.406 122.697 121.300 -0.016 0.000 2.381 717 W HA 0.369 5.029 4.660 0.000 0.000 0.329 717 W C 0.252 176.890 176.519 0.199 0.000 1.157 717 W CA -0.728 56.595 57.345 -0.036 0.000 1.240 717 W CB 0.131 29.254 29.460 -0.563 0.000 1.199 717 W HN 0.600 nan 8.180 nan 0.000 0.579 718 N N 1.370 120.362 118.700 0.487 0.000 2.242 718 N HA 0.231 4.971 4.740 0.000 0.000 0.292 718 N C -1.792 173.919 175.510 0.334 0.000 1.125 718 N CA -0.553 52.664 53.050 0.279 0.000 0.783 718 N CB 1.537 39.925 38.487 -0.164 0.000 1.558 718 N HN 0.313 nan 8.380 nan 0.000 0.472 719 D N 1.492 121.999 120.400 0.179 0.000 2.232 719 D HA 0.338 4.978 4.640 0.000 0.000 0.242 719 D C -0.708 175.699 176.300 0.179 0.000 1.093 719 D CA -0.023 54.173 54.000 0.326 0.000 0.845 719 D CB 0.376 41.355 40.800 0.299 0.000 1.124 719 D HN 0.267 nan 8.370 nan 0.000 0.467 720 F N -0.394 119.775 119.950 0.364 0.000 2.613 720 F HA 0.340 4.867 4.527 0.000 0.000 0.342 720 F C 0.930 176.931 175.800 0.335 0.000 1.066 720 F CA -1.271 56.923 58.000 0.323 0.000 1.002 720 F CB 0.994 40.191 39.000 0.329 0.000 1.319 720 F HN 0.219 nan 8.300 nan 0.000 0.495 721 Q N 0.068 120.183 119.800 0.525 0.000 2.304 721 Q HA 0.177 4.517 4.340 0.000 0.000 0.260 721 Q C 0.409 176.653 176.000 0.408 0.000 0.965 721 Q CA -0.340 55.673 55.803 0.350 0.000 0.898 721 Q CB 1.017 29.923 28.738 0.280 0.000 1.196 721 Q HN 0.902 nan 8.270 nan 0.000 0.402 722 c N 2.801 121.525 118.600 0.208 0.000 2.409 722 c HA -0.117 4.453 4.570 0.000 0.000 0.288 722 c C 1.472 175.671 174.090 0.183 0.000 1.395 722 c CA 0.880 57.251 56.329 0.070 0.000 1.792 722 c CB -0.886 41.556 42.510 -0.114 0.000 1.847 722 c HN 0.917 nan 8.230 nan 0.000 0.534 723 D N 0.441 120.976 120.400 0.225 0.000 2.340 723 D HA 0.022 4.662 4.640 0.000 0.000 0.217 723 D C 0.447 176.914 176.300 0.279 0.000 1.081 723 D CA 0.142 54.269 54.000 0.212 0.000 0.842 723 D CB -0.219 40.667 40.800 0.144 0.000 0.934 723 D HN 0.406 nan 8.370 nan 0.000 0.511 724 E N 0.656 121.096 120.200 0.400 0.000 2.392 724 E HA 0.268 4.618 4.350 0.000 0.000 0.259 724 E C -0.384 176.418 176.600 0.337 0.000 1.108 724 E CA -0.350 56.247 56.400 0.329 0.000 0.916 724 E CB 0.811 30.708 29.700 0.327 0.000 0.989 724 E HN 0.148 nan 8.360 nan 0.000 0.432 725 I N 3.449 124.103 120.570 0.140 0.000 2.336 725 I HA 0.343 4.513 4.170 0.000 0.000 0.292 725 I C 0.022 176.057 176.117 -0.137 0.000 0.991 725 I CA -0.304 61.055 61.300 0.098 0.000 1.227 725 I CB 0.936 38.976 38.000 0.067 0.000 1.366 725 I HN 0.525 nan 8.210 nan 0.000 0.466 726 N N 3.706 122.289 118.700 -0.194 0.000 2.825 726 N HA 0.341 5.081 4.740 0.000 0.000 0.253 726 N C -1.059 174.282 175.510 -0.282 0.000 1.426 726 N CA -0.907 51.817 53.050 -0.544 0.000 0.851 726 N CB 1.529 39.141 38.487 -1.458 0.000 1.470 726 N HN 0.453 nan 8.380 nan 0.000 0.517 727 N N -0.312 118.131 118.700 -0.430 0.000 2.381 727 N HA 0.594 5.334 4.740 0.000 0.000 0.289 727 N C -1.232 174.200 175.510 -0.129 0.000 1.288 727 N CA 0.133 52.930 53.050 -0.421 0.000 0.960 727 N CB 0.392 38.386 38.487 -0.820 0.000 1.116 727 N HN 0.422 nan 8.380 nan 0.000 0.557 728 F N -2.900 117.000 119.950 -0.084 0.000 2.858 728 F HA 0.604 5.131 4.527 0.000 0.000 0.319 728 F C -1.876 173.988 175.800 0.107 0.000 1.166 728 F CA -1.184 56.891 58.000 0.125 0.000 0.899 728 F CB 0.877 39.991 39.000 0.191 0.000 1.332 728 F HN 0.122 nan 8.300 nan 0.000 0.461 729 I N 1.612 122.395 120.570 0.355 0.000 2.533 729 I HA 0.536 4.706 4.170 0.000 0.000 0.290 729 I C -1.098 175.096 176.117 0.128 0.000 1.056 729 I CA -0.636 60.678 61.300 0.024 0.000 1.057 729 I CB 1.925 39.833 38.000 -0.154 0.000 1.240 729 I HN 0.743 nan 8.210 nan 0.000 0.423 730 c N 4.034 122.645 118.600 0.017 0.000 2.397 730 c HA 0.627 5.197 4.570 0.000 0.000 0.343 730 c C 0.051 174.037 174.090 -0.174 0.000 1.188 730 c CA -0.420 55.910 56.329 0.003 0.000 1.992 730 c CB 1.259 43.851 42.510 0.136 0.000 2.358 730 c HN 0.772 nan 8.230 nan 0.000 0.518 731 E N 1.773 121.781 120.200 -0.320 0.000 2.314 731 E HA 0.644 4.994 4.350 0.000 0.000 0.272 731 E C -1.370 174.864 176.600 -0.610 0.000 0.884 731 E CA -0.475 55.594 56.400 -0.552 0.000 0.753 731 E CB 1.461 30.761 29.700 -0.666 0.000 1.213 731 E HN 0.854 nan 8.360 nan 0.000 0.432 732 K N 2.253 122.424 120.400 -0.382 0.000 2.575 732 K HA 0.372 4.692 4.320 0.000 0.000 0.279 732 K C -0.938 175.518 176.600 -0.240 0.000 0.969 732 K CA -0.956 55.148 56.287 -0.305 0.000 0.868 732 K CB 1.491 33.843 32.500 -0.246 0.000 1.457 732 K HN 0.351 nan 8.250 nan 0.000 0.426 733 E N 1.185 121.280 120.200 -0.175 0.000 2.408 733 E HA 0.048 4.398 4.350 0.000 0.000 0.259 733 E C -0.465 176.048 176.600 -0.144 0.000 1.110 733 E CA -0.428 55.891 56.400 -0.135 0.000 0.929 733 E CB 0.809 30.453 29.700 -0.093 0.000 0.971 733 E HN 0.323 nan 8.360 nan 0.000 0.438 734 R N 1.629 122.061 120.500 -0.114 0.000 2.438 734 R HA 0.002 4.342 4.340 0.000 0.000 0.287 734 R C 0.137 176.373 176.300 -0.106 0.000 1.077 734 R CA -0.283 55.752 56.100 -0.107 0.000 1.034 734 R CB 0.616 30.871 30.300 -0.075 0.000 0.993 734 R HN 0.404 nan 8.270 nan 0.000 0.459 735 E N 0.000 120.128 120.200 -0.120 0.000 2.725 735 E HA 0.000 4.350 4.350 0.000 0.000 0.291 735 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 735 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 735 E HN 0.000 nan 8.360 nan 0.000 0.440