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 1lql_1_D DATA FIRST_RESID 596 DATA SEQUENCE YFQGHMDKKY DITAVLNEDS SMTAISDQFQ ITLDARPKHT AKGFGPLAAL DATA SEQUENCE LSGLAAcELA TANLMAPAKM ITINKLLMNV TGSRSTNPTD GYFGLREINL DATA SEQUENCE HWEIHSPNSE TEIKEFIDFV SKRcPAHNTL QGVSQLKINV NVTLVH 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 596 Y HA 0.000 nan 4.550 nan 0.000 0.201 596 Y C 0.000 175.839 175.900 -0.102 0.000 1.272 596 Y CA 0.000 58.074 58.100 -0.043 0.000 1.940 596 Y CB 0.000 38.393 38.460 -0.111 0.000 1.050 597 F N 4.659 124.727 119.950 0.197 0.000 2.504 597 F HA 0.383 4.910 4.527 -0.000 0.000 0.369 597 F C 1.059 176.873 175.800 0.023 0.000 1.082 597 F CA 0.548 58.562 58.000 0.023 0.000 1.216 597 F CB 0.707 39.760 39.000 0.088 0.000 1.108 597 F HN 0.027 nan 8.300 nan 0.000 0.554 598 Q N 2.241 122.107 119.800 0.110 0.000 2.221 598 Q HA 0.437 4.777 4.340 0.000 0.000 0.242 598 Q C 0.499 176.616 176.000 0.194 0.000 0.940 598 Q CA -0.407 55.460 55.803 0.106 0.000 0.896 598 Q CB 1.684 30.440 28.738 0.029 0.000 1.226 598 Q HN 0.830 nan 8.270 nan 0.000 0.463 599 G N 0.232 109.127 108.800 0.159 0.000 2.531 599 G HA2 0.533 4.493 3.960 0.000 0.000 0.281 599 G HA3 0.533 4.493 3.960 0.000 0.000 0.281 599 G C -0.719 174.351 174.900 0.282 0.000 1.382 599 G CA -0.207 44.992 45.100 0.165 0.000 1.045 599 G HN 0.775 nan 8.290 nan 0.000 0.533 600 H N -2.458 116.626 119.070 0.023 0.000 3.094 600 H HA 0.210 4.766 4.556 0.000 0.000 0.335 600 H C -1.082 174.254 175.328 0.014 0.000 1.254 600 H CA -1.061 54.996 56.048 0.016 0.000 1.240 600 H CB 0.298 30.068 29.762 0.013 0.000 1.936 600 H HN 0.409 nan 8.280 nan 0.000 0.536 601 M N 3.133 122.772 119.600 0.065 0.000 2.429 601 M HA 0.037 4.517 4.480 0.000 0.000 0.334 601 M C 0.333 176.644 176.300 0.018 0.000 1.560 601 M CA 0.116 55.428 55.300 0.019 0.000 1.291 601 M CB 0.272 32.894 32.600 0.037 0.000 1.754 601 M HN 0.478 nan 8.290 nan 0.000 0.456 602 D N 2.169 122.551 120.400 -0.029 0.000 2.120 602 D HA -0.023 4.617 4.640 0.000 0.000 0.202 602 D C 0.323 176.595 176.300 -0.046 0.000 0.972 602 D CA 1.160 55.148 54.000 -0.020 0.000 0.837 602 D CB 0.225 40.995 40.800 -0.050 0.000 0.989 602 D HN 0.371 nan 8.370 nan 0.000 0.469 603 K N 1.991 122.349 120.400 -0.069 0.000 2.258 603 K HA 0.239 4.559 4.320 0.000 0.000 0.284 603 K C 0.243 176.681 176.600 -0.270 0.000 1.051 603 K CA -0.199 55.978 56.287 -0.183 0.000 0.923 603 K CB 1.482 33.888 32.500 -0.156 0.000 1.046 603 K HN -0.062 nan 8.250 nan 0.000 0.474 604 K N 2.971 123.144 120.400 -0.379 0.000 2.207 604 K HA 0.412 4.732 4.320 0.000 0.000 0.255 604 K C -0.482 175.787 176.600 -0.551 0.000 0.941 604 K CA -0.755 55.353 56.287 -0.299 0.000 0.825 604 K CB 1.265 33.683 32.500 -0.136 0.000 1.119 604 K HN 0.357 nan 8.250 nan 0.000 0.430 605 Y N -0.201 120.106 120.300 0.011 0.000 2.524 605 Y HA 0.361 4.911 4.550 0.000 0.000 0.344 605 Y C -0.172 175.734 175.900 0.010 0.000 1.012 605 Y CA -0.758 57.348 58.100 0.010 0.000 1.068 605 Y CB 2.046 40.509 38.460 0.006 0.000 1.249 605 Y HN 0.456 nan 8.280 nan 0.000 0.468 606 D N 2.174 122.670 120.400 0.161 0.000 2.470 606 D HA 0.317 4.957 4.640 0.000 0.000 0.233 606 D C -1.839 174.511 176.300 0.083 0.000 1.372 606 D CA -0.071 53.984 54.000 0.092 0.000 0.994 606 D CB 1.260 42.090 40.800 0.050 0.000 1.377 606 D HN 0.369 nan 8.370 nan 0.000 0.586 607 I N 1.864 122.475 120.570 0.068 0.000 2.740 607 I HA 0.501 4.671 4.170 0.000 0.000 0.303 607 I C -0.281 175.855 176.117 0.031 0.000 1.044 607 I CA -0.297 61.032 61.300 0.048 0.000 1.064 607 I CB 2.251 40.274 38.000 0.037 0.000 1.249 607 I HN 0.372 nan 8.210 nan 0.000 0.433 608 T N 2.933 117.501 114.554 0.023 0.000 3.011 608 T HA 0.920 5.270 4.350 0.000 0.000 0.303 608 T C -0.889 173.817 174.700 0.010 0.000 0.997 608 T CA -0.690 61.419 62.100 0.015 0.000 1.007 608 T CB 1.307 70.183 68.868 0.013 0.000 1.017 608 T HN 0.754 nan 8.240 nan 0.000 0.443 609 A N 2.965 125.788 122.820 0.005 0.000 2.325 609 A HA 0.879 5.199 4.320 0.000 0.000 0.333 609 A C -0.456 177.128 177.584 0.001 0.000 1.155 609 A CA -0.804 51.234 52.037 0.002 0.000 0.814 609 A CB 1.461 20.460 19.000 -0.002 0.000 1.206 609 A HN 0.937 nan 8.150 nan 0.000 0.482 610 V N 1.915 121.829 119.914 0.000 0.000 2.680 610 V HA 0.421 4.541 4.120 0.000 0.000 0.309 610 V C -0.889 175.204 176.094 -0.002 0.000 1.052 610 V CA -0.560 61.739 62.300 -0.001 0.000 0.908 610 V CB 1.726 33.549 31.823 0.000 0.000 1.001 610 V HN 0.827 nan 8.190 nan 0.000 0.431 611 L N 5.640 126.861 121.223 -0.003 0.000 2.272 611 L HA 0.529 4.869 4.340 0.000 0.000 0.284 611 L C 0.225 177.093 176.870 -0.003 0.000 1.045 611 L CA 0.211 55.048 54.840 -0.004 0.000 0.842 611 L CB 0.199 42.254 42.059 -0.007 0.000 1.224 611 L HN 0.620 nan 8.230 nan 0.000 0.430 612 N N 3.260 121.959 118.700 -0.002 0.000 2.327 612 N HA 0.187 4.927 4.740 0.000 0.000 0.257 612 N C 0.070 175.578 175.510 -0.002 0.000 1.281 612 N CA -0.484 52.566 53.050 -0.001 0.000 0.942 612 N CB 0.521 39.008 38.487 0.000 0.000 1.199 612 N HN 0.620 nan 8.380 nan 0.000 0.532 613 E N -0.085 120.114 120.200 -0.001 0.000 4.127 613 E HA -0.033 4.317 4.350 0.000 0.000 0.334 613 E C -0.081 176.518 176.600 -0.001 0.000 1.483 613 E CA -0.011 56.388 56.400 -0.001 0.000 1.817 613 E CB 0.058 29.758 29.700 -0.001 0.000 1.406 613 E HN 0.742 nan 8.360 nan 0.000 0.813 614 D N -0.537 119.863 120.400 -0.000 0.000 3.044 614 D HA -0.314 4.326 4.640 0.000 0.000 0.223 614 D C 0.289 176.587 176.300 -0.003 0.000 1.191 614 D CA 1.114 55.114 54.000 -0.000 0.000 0.881 614 D CB -1.769 39.032 40.800 0.002 0.000 1.115 614 D HN 0.511 nan 8.370 nan 0.000 0.408 615 S N -3.599 112.099 115.700 -0.004 0.000 3.319 615 S HA -0.352 4.118 4.470 0.000 0.000 0.319 615 S C 0.517 175.113 174.600 -0.007 0.000 1.236 615 S CA 1.108 59.304 58.200 -0.007 0.000 0.964 615 S CB -2.798 60.397 63.200 -0.010 0.000 1.040 615 S HN 1.749 nan 8.310 nan 0.000 0.620 616 S N 0.237 115.935 115.700 -0.004 0.000 2.646 616 S HA 0.819 5.289 4.470 0.000 0.000 0.276 616 S C -0.176 174.424 174.600 0.001 0.000 1.222 616 S CA -0.902 57.298 58.200 -0.001 0.000 1.014 616 S CB 1.222 64.423 63.200 0.003 0.000 0.991 616 S HN 0.496 nan 8.310 nan 0.000 0.533 617 M N 1.787 121.389 119.600 0.003 0.000 2.535 617 M HA 0.455 4.935 4.480 0.000 0.000 0.314 617 M C -0.864 175.439 176.300 0.004 0.000 1.153 617 M CA -0.450 54.851 55.300 0.002 0.000 0.924 617 M CB 2.791 35.391 32.600 0.001 0.000 1.710 617 M HN 0.905 nan 8.290 nan 0.000 0.451 618 T N -0.069 114.486 114.554 0.002 0.000 2.840 618 T HA 0.848 5.198 4.350 0.000 0.000 0.287 618 T C -0.685 174.016 174.700 0.002 0.000 0.991 618 T CA -0.889 61.212 62.100 0.003 0.000 0.964 618 T CB 1.393 70.263 68.868 0.005 0.000 0.954 618 T HN 0.720 nan 8.240 nan 0.000 0.438 619 A N 3.511 126.331 122.820 -0.001 0.000 2.305 619 A HA 0.828 5.148 4.320 0.000 0.000 0.322 619 A C -0.670 176.921 177.584 0.012 0.000 1.187 619 A CA -0.818 51.219 52.037 0.000 0.000 0.825 619 A CB 0.251 19.243 19.000 -0.013 0.000 1.164 619 A HN 0.782 nan 8.150 nan 0.000 0.498 620 I N 0.940 121.523 120.570 0.021 0.000 2.545 620 I HA 0.533 4.703 4.170 0.000 0.000 0.292 620 I C 0.171 176.320 176.117 0.053 0.000 1.040 620 I CA -0.022 61.301 61.300 0.038 0.000 1.068 620 I CB 2.320 40.336 38.000 0.026 0.000 1.251 620 I HN 0.489 nan 8.210 nan 0.000 0.424 621 S N 4.332 120.086 115.700 0.090 0.000 2.733 621 S HA 0.553 5.023 4.470 0.000 0.000 0.294 621 S C -0.414 174.271 174.600 0.141 0.000 1.149 621 S CA -0.463 57.804 58.200 0.113 0.000 1.034 621 S CB 0.280 63.556 63.200 0.125 0.000 1.015 621 S HN 0.725 nan 8.310 nan 0.000 0.486 622 D N 2.849 123.300 120.400 0.086 0.000 3.740 622 D HA -0.231 4.409 4.640 0.000 0.000 0.147 622 D C 0.330 176.614 176.300 -0.027 0.000 0.885 622 D CA 1.347 55.372 54.000 0.042 0.000 1.051 622 D CB -0.543 40.307 40.800 0.084 0.000 0.480 622 D HN 0.777 nan 8.370 nan 0.000 0.469 623 Q N 0.119 119.824 119.800 -0.158 0.000 2.237 623 Q HA 0.297 4.637 4.340 0.000 0.000 0.252 623 Q C -0.569 175.139 176.000 -0.487 0.000 0.877 623 Q CA -0.051 55.569 55.803 -0.305 0.000 1.011 623 Q CB 0.123 28.644 28.738 -0.361 0.000 1.118 623 Q HN 0.188 nan 8.270 nan 0.000 0.458 624 F N 0.269 120.213 119.950 -0.010 0.000 2.546 624 F HA 0.427 4.954 4.527 -0.000 0.000 0.320 624 F C 0.115 175.902 175.800 -0.022 0.000 1.076 624 F CA -0.730 57.260 58.000 -0.017 0.000 0.928 624 F CB 1.869 40.857 39.000 -0.020 0.000 1.189 624 F HN -0.168 nan 8.300 nan 0.000 0.465 625 Q N 2.139 122.053 119.800 0.189 0.000 2.331 625 Q HA 0.646 4.986 4.340 0.000 0.000 0.272 625 Q C -1.682 174.342 176.000 0.041 0.000 1.062 625 Q CA -0.899 54.953 55.803 0.082 0.000 0.806 625 Q CB 3.388 32.154 28.738 0.046 0.000 1.312 625 Q HN 0.440 nan 8.270 nan 0.000 0.431 626 I N 1.166 121.737 120.570 0.003 0.000 2.569 626 I HA 0.347 4.517 4.170 0.000 0.000 0.296 626 I C -0.297 175.808 176.117 -0.020 0.000 1.028 626 I CA -0.297 60.978 61.300 -0.040 0.000 1.082 626 I CB 2.376 40.316 38.000 -0.100 0.000 1.264 626 I HN 0.574 nan 8.210 nan 0.000 0.429 627 T N 4.578 119.125 114.554 -0.013 0.000 2.791 627 T HA 0.806 5.156 4.350 0.000 0.000 0.288 627 T C -0.746 173.969 174.700 0.024 0.000 0.999 627 T CA -0.639 61.465 62.100 0.008 0.000 0.952 627 T CB 0.413 69.291 68.868 0.017 0.000 0.938 627 T HN 0.166 nan 8.240 nan 0.000 0.444 628 L N 3.066 124.303 121.223 0.023 0.000 2.331 628 L HA 0.738 5.078 4.340 0.000 0.000 0.275 628 L C 0.053 176.943 176.870 0.034 0.000 1.022 628 L CA -0.399 54.469 54.840 0.047 0.000 0.812 628 L CB 1.545 43.624 42.059 0.034 0.000 1.257 628 L HN 0.720 nan 8.230 nan 0.000 0.435 629 D N 0.553 120.977 120.400 0.039 0.000 2.863 629 D HA 0.517 5.157 4.640 0.000 0.000 0.245 629 D C -0.135 176.163 176.300 -0.004 0.000 1.211 629 D CA -0.370 53.636 54.000 0.010 0.000 0.888 629 D CB 2.554 43.356 40.800 0.002 0.000 1.483 629 D HN 0.577 nan 8.370 nan 0.000 0.533 630 A N 3.908 126.718 122.820 -0.016 0.000 2.275 630 A HA 0.128 4.448 4.320 0.000 0.000 0.212 630 A C 1.006 178.561 177.584 -0.048 0.000 1.201 630 A CA 0.090 52.112 52.037 -0.025 0.000 0.843 630 A CB 0.081 19.068 19.000 -0.021 0.000 0.873 630 A HN 0.457 nan 8.150 nan 0.000 0.492 631 R N 0.807 121.271 120.500 -0.062 0.000 2.679 631 R HA 0.267 4.607 4.340 0.000 0.000 0.268 631 R C -2.453 173.746 176.300 -0.169 0.000 1.044 631 R CA -1.410 54.627 56.100 -0.105 0.000 1.105 631 R CB -0.232 30.005 30.300 -0.104 0.000 0.989 631 R HN 0.128 nan 8.270 nan 0.000 0.447 632 P HA -0.083 nan 4.420 nan 0.000 0.267 632 P C 0.006 177.063 177.300 -0.404 0.000 1.201 632 P CA 0.122 63.023 63.100 -0.333 0.000 0.775 632 P CB 0.553 31.991 31.700 -0.437 0.000 0.854 633 K N 1.363 121.640 120.400 -0.205 0.000 2.071 633 K HA -0.306 4.014 4.320 0.000 0.000 0.217 633 K C 1.987 178.532 176.600 -0.092 0.000 1.054 633 K CA 2.136 58.358 56.287 -0.109 0.000 0.937 633 K CB -0.740 31.748 32.500 -0.020 0.000 0.719 633 K HN 0.711 nan 8.250 nan 0.000 0.454 634 H N 0.172 119.233 119.070 -0.014 0.000 2.289 634 H HA -0.095 4.461 4.556 0.000 0.000 0.296 634 H C 1.626 176.950 175.328 -0.006 0.000 1.091 634 H CA 1.654 57.697 56.048 -0.010 0.000 1.274 634 H CB -1.132 28.625 29.762 -0.008 0.000 1.364 634 H HN 0.093 nan 8.280 nan 0.000 0.490 635 T N 1.159 115.611 114.554 -0.171 0.000 3.379 635 T HA 0.382 4.732 4.350 0.000 0.000 0.194 635 T C 0.955 175.610 174.700 -0.075 0.000 0.806 635 T CA 1.250 63.308 62.100 -0.071 0.000 2.531 635 T CB -0.781 68.028 68.868 -0.098 0.000 1.786 635 T HN 0.871 nan 8.240 nan 0.000 0.360 636 A N 0.416 123.181 122.820 -0.092 0.000 6.923 636 A HA -0.185 4.135 4.320 0.000 0.000 0.267 636 A C 0.506 178.079 177.584 -0.017 0.000 2.116 636 A CA 1.317 53.320 52.037 -0.056 0.000 0.821 636 A CB -0.993 17.965 19.000 -0.069 0.000 1.086 636 A HN 0.717 nan 8.150 nan 0.000 0.409 637 K N -0.342 120.061 120.400 0.005 0.000 2.618 637 K HA 0.458 4.778 4.320 0.000 0.000 0.205 637 K C 0.452 177.084 176.600 0.053 0.000 1.445 637 K CA 0.590 56.891 56.287 0.023 0.000 1.034 637 K CB 1.238 33.749 32.500 0.018 0.000 1.209 637 K HN 2.009 nan 8.250 nan 0.000 0.627 638 G N 0.083 108.932 108.800 0.080 0.000 2.341 638 G HA2 0.252 4.212 3.960 0.000 0.000 0.299 638 G HA3 0.252 4.212 3.960 0.000 0.000 0.299 638 G C -1.404 173.637 174.900 0.235 0.000 1.274 638 G CA -1.098 44.110 45.100 0.180 0.000 0.853 638 G HN -0.024 nan 8.290 nan 0.000 0.493 639 F N 0.839 120.774 119.950 -0.026 0.000 2.586 639 F HA 0.384 4.911 4.527 0.000 0.000 0.344 639 F C 1.661 177.441 175.800 -0.033 0.000 1.188 639 F CA 0.572 58.554 58.000 -0.030 0.000 1.359 639 F CB 0.630 39.611 39.000 -0.032 0.000 1.129 639 F HN 0.522 nan 8.300 nan 0.000 0.609 640 G N 1.851 110.717 108.800 0.110 0.000 2.448 640 G HA2 0.346 4.306 3.960 0.000 0.000 0.285 640 G HA3 0.346 4.306 3.960 0.000 0.000 0.285 640 G C -2.205 172.740 174.900 0.074 0.000 1.176 640 G CA -1.296 43.834 45.100 0.048 0.000 0.852 640 G HN 0.316 nan 8.290 nan 0.000 0.530 641 P HA -0.200 nan 4.420 nan 0.000 0.212 641 P C 2.175 179.494 177.300 0.032 0.000 1.174 641 P CA 1.171 64.288 63.100 0.029 0.000 0.934 641 P CB 0.097 31.800 31.700 0.005 0.000 0.791 642 L N -1.605 119.628 121.223 0.015 0.000 2.079 642 L HA -0.217 4.123 4.340 0.000 0.000 0.210 642 L C 2.489 179.375 176.870 0.028 0.000 1.081 642 L CA 1.566 56.411 54.840 0.009 0.000 0.752 642 L CB -1.217 40.838 42.059 -0.006 0.000 0.896 642 L HN -0.015 nan 8.230 nan 0.000 0.433 643 A N 0.205 123.051 122.820 0.043 0.000 1.908 643 A HA -0.220 4.100 4.320 0.000 0.000 0.218 643 A C 2.549 180.259 177.584 0.210 0.000 1.181 643 A CA 1.966 54.042 52.037 0.064 0.000 0.627 643 A CB -0.658 18.333 19.000 -0.015 0.000 0.818 643 A HN 0.423 nan 8.150 nan 0.000 0.445 644 A N -0.532 122.431 122.820 0.240 0.000 1.873 644 A HA -0.001 4.319 4.320 0.000 0.000 0.215 644 A C 2.214 179.824 177.584 0.043 0.000 1.186 644 A CA 1.432 53.566 52.037 0.163 0.000 0.616 644 A CB -0.690 18.345 19.000 0.059 0.000 0.823 644 A HN 0.605 nan 8.150 nan 0.000 0.442 645 L N -0.262 120.973 121.223 0.021 0.000 1.971 645 L HA -0.216 4.124 4.340 0.000 0.000 0.215 645 L C 2.451 179.306 176.870 -0.024 0.000 1.072 645 L CA 1.852 56.682 54.840 -0.016 0.000 0.758 645 L CB -0.302 41.746 42.059 -0.017 0.000 0.889 645 L HN 0.440 nan 8.230 nan 0.000 0.433 646 L N -1.033 120.184 121.223 -0.010 0.000 2.131 646 L HA -0.210 4.130 4.340 0.000 0.000 0.210 646 L C 2.534 179.388 176.870 -0.026 0.000 1.092 646 L CA 1.135 55.958 54.840 -0.029 0.000 0.759 646 L CB -0.522 41.522 42.059 -0.024 0.000 0.903 646 L HN 0.237 nan 8.230 nan 0.000 0.435 647 S N -0.053 115.660 115.700 0.021 0.000 2.383 647 S HA -0.091 4.379 4.470 0.000 0.000 0.227 647 S C 2.073 176.646 174.600 -0.044 0.000 1.026 647 S CA 1.114 59.328 58.200 0.024 0.000 0.981 647 S CB -0.436 62.831 63.200 0.112 0.000 0.818 647 S HN 0.611 nan 8.310 nan 0.000 0.472 648 G N 1.798 110.562 108.800 -0.060 0.000 2.418 648 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 648 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 648 G C 1.331 176.180 174.900 -0.086 0.000 1.158 648 G CA 0.464 45.513 45.100 -0.086 0.000 0.771 648 G HN 0.408 nan 8.290 nan 0.000 0.545 649 L N 0.634 121.807 121.223 -0.084 0.000 1.989 649 L HA -0.130 4.210 4.340 0.000 0.000 0.211 649 L C 3.213 180.016 176.870 -0.111 0.000 1.071 649 L CA 1.997 56.779 54.840 -0.096 0.000 0.749 649 L CB -0.498 41.496 42.059 -0.108 0.000 0.890 649 L HN 0.326 nan 8.230 nan 0.000 0.431 650 A N -0.362 122.383 122.820 -0.125 0.000 1.902 650 A HA -0.186 4.134 4.320 0.000 0.000 0.217 650 A C 2.410 179.907 177.584 -0.144 0.000 1.181 650 A CA 1.791 53.723 52.037 -0.174 0.000 0.623 650 A CB -0.809 18.099 19.000 -0.154 0.000 0.818 650 A HN 0.607 nan 8.150 nan 0.000 0.443 651 A N -1.161 121.603 122.820 -0.094 0.000 1.933 651 A HA -0.189 4.131 4.320 0.000 0.000 0.218 651 A C 2.391 179.952 177.584 -0.039 0.000 1.175 651 A CA 1.646 53.643 52.037 -0.067 0.000 0.628 651 A CB -1.400 17.559 19.000 -0.068 0.000 0.814 651 A HN 0.829 nan 8.150 nan 0.000 0.444 652 c N -0.332 118.242 118.600 -0.043 0.000 2.432 652 c HA -0.107 4.463 4.570 0.000 0.000 0.277 652 c C 2.619 176.730 174.090 0.035 0.000 1.249 652 c CA 1.551 57.875 56.329 -0.008 0.000 1.725 652 c CB -1.149 41.347 42.510 -0.022 0.000 2.028 652 c HN 0.632 nan 8.230 nan 0.000 0.477 653 E N 0.805 121.009 120.200 0.006 0.000 2.038 653 E HA -0.181 4.169 4.350 0.000 0.000 0.195 653 E C 2.199 178.916 176.600 0.195 0.000 1.000 653 E CA 1.522 57.965 56.400 0.073 0.000 0.803 653 E CB -0.701 28.860 29.700 -0.232 0.000 0.750 653 E HN 0.694 nan 8.360 nan 0.000 0.448 654 L N 0.508 121.753 121.223 0.038 0.000 1.970 654 L HA -0.199 4.141 4.340 0.000 0.000 0.212 654 L C 2.702 179.682 176.870 0.184 0.000 1.071 654 L CA 1.380 56.310 54.840 0.150 0.000 0.751 654 L CB -0.839 41.244 42.059 0.040 0.000 0.889 654 L HN 0.085 nan 8.230 nan 0.000 0.432 655 A N 0.369 123.253 122.820 0.106 0.000 1.917 655 A HA -0.276 4.044 4.320 0.000 0.000 0.219 655 A C 2.430 180.092 177.584 0.130 0.000 1.182 655 A CA 2.742 54.839 52.037 0.100 0.000 0.633 655 A CB -1.108 17.927 19.000 0.059 0.000 0.819 655 A HN 0.588 nan 8.150 nan 0.000 0.448 656 T N -2.808 111.827 114.554 0.136 0.000 2.951 656 T HA 0.228 4.578 4.350 0.000 0.000 0.268 656 T C 1.864 176.670 174.700 0.177 0.000 1.073 656 T CA 1.491 63.668 62.100 0.129 0.000 1.134 656 T CB -0.401 68.514 68.868 0.077 0.000 0.884 656 T HN 0.561 nan 8.240 nan 0.000 0.479 657 A N 2.372 125.334 122.820 0.237 0.000 1.873 657 A HA -0.091 4.229 4.320 0.000 0.000 0.215 657 A C 2.447 180.294 177.584 0.438 0.000 1.186 657 A CA 1.630 53.839 52.037 0.287 0.000 0.616 657 A CB -1.179 18.038 19.000 0.361 0.000 0.823 657 A HN 0.698 nan 8.150 nan 0.000 0.442 658 N N -0.132 118.746 118.700 0.296 0.000 2.149 658 N HA -0.121 4.619 4.740 0.000 0.000 0.188 658 N C 1.693 177.311 175.510 0.180 0.000 1.019 658 N CA 1.345 54.522 53.050 0.212 0.000 0.857 658 N CB -0.140 38.438 38.487 0.151 0.000 0.997 658 N HN 0.514 nan 8.380 nan 0.000 0.426 659 L N 0.105 121.438 121.223 0.184 0.000 2.209 659 L HA 0.004 4.344 4.340 0.000 0.000 0.207 659 L C 2.234 179.220 176.870 0.193 0.000 1.094 659 L CA 0.404 55.337 54.840 0.154 0.000 0.790 659 L CB -0.127 42.010 42.059 0.130 0.000 0.932 659 L HN 0.215 nan 8.230 nan 0.000 0.447 660 M N -0.749 119.030 119.600 0.297 0.000 2.447 660 M HA 0.042 4.522 4.480 0.000 0.000 0.264 660 M C 2.507 179.016 176.300 0.350 0.000 1.095 660 M CA 0.955 56.490 55.300 0.393 0.000 1.125 660 M CB -1.119 31.837 32.600 0.592 0.000 1.389 660 M HN 0.198 nan 8.290 nan 0.000 0.459 661 A N 1.969 124.970 122.820 0.302 0.000 1.863 661 A HA -0.197 4.123 4.320 0.000 0.000 0.218 661 A C -0.249 177.257 177.584 -0.130 0.000 1.233 661 A CA 2.148 54.107 52.037 -0.130 0.000 0.655 661 A CB -2.324 16.599 19.000 -0.129 0.000 0.839 661 A HN 0.280 nan 8.150 nan 0.000 0.454 662 P HA -0.245 nan 4.420 nan 0.000 0.217 662 P C 1.692 178.961 177.300 -0.053 0.000 1.162 662 P CA 2.459 65.532 63.100 -0.044 0.000 0.901 662 P CB -0.220 31.477 31.700 -0.004 0.000 0.793 663 A N -1.153 121.652 122.820 -0.025 0.000 2.070 663 A HA -0.161 4.159 4.320 0.000 0.000 0.220 663 A C 1.896 179.415 177.584 -0.108 0.000 1.159 663 A CA 1.522 53.530 52.037 -0.048 0.000 0.656 663 A CB -0.735 18.253 19.000 -0.020 0.000 0.800 663 A HN 0.062 nan 8.150 nan 0.000 0.453 664 K N -1.446 118.875 120.400 -0.132 0.000 2.374 664 K HA 0.325 4.645 4.320 0.000 0.000 0.196 664 K C 0.194 176.682 176.600 -0.186 0.000 1.023 664 K CA 0.202 56.383 56.287 -0.177 0.000 1.103 664 K CB -0.095 32.322 32.500 -0.138 0.000 0.848 664 K HN 0.582 nan 8.250 nan 0.000 0.528 665 M N 0.325 119.821 119.600 -0.173 0.000 2.537 665 M HA -0.231 4.249 4.480 0.000 0.000 0.205 665 M C -0.914 175.267 176.300 -0.199 0.000 0.450 665 M CA 0.347 55.556 55.300 -0.152 0.000 0.553 665 M CB -1.447 31.088 32.600 -0.109 0.000 2.046 665 M HN -0.114 nan 8.290 nan 0.000 0.797 666 I N 0.458 120.837 120.570 -0.318 0.000 2.354 666 I HA 0.382 4.552 4.170 0.000 0.000 0.292 666 I C 0.902 176.850 176.117 -0.282 0.000 0.989 666 I CA -0.272 60.796 61.300 -0.386 0.000 1.188 666 I CB 1.837 39.342 38.000 -0.824 0.000 1.342 666 I HN 0.221 nan 8.210 nan 0.000 0.457 667 T N 5.998 120.450 114.554 -0.170 0.000 2.767 667 T HA 0.735 5.085 4.350 0.000 0.000 0.284 667 T C -0.320 174.335 174.700 -0.076 0.000 0.973 667 T CA -0.512 61.526 62.100 -0.104 0.000 0.996 667 T CB 0.307 69.140 68.868 -0.058 0.000 0.927 667 T HN 0.304 nan 8.240 nan 0.000 0.456 668 I N 4.297 124.837 120.570 -0.050 0.000 2.354 668 I HA 0.348 4.518 4.170 0.000 0.000 0.292 668 I C 0.480 176.613 176.117 0.026 0.000 0.989 668 I CA -0.927 60.374 61.300 0.003 0.000 1.188 668 I CB 1.532 39.551 38.000 0.031 0.000 1.342 668 I HN 0.715 nan 8.210 nan 0.000 0.457 669 N N 3.777 122.508 118.700 0.051 0.000 2.415 669 N HA 0.122 4.862 4.740 0.000 0.000 0.174 669 N C -0.415 175.101 175.510 0.010 0.000 1.048 669 N CA 0.452 53.525 53.050 0.039 0.000 0.895 669 N CB 0.412 38.936 38.487 0.061 0.000 1.036 669 N HN 0.330 nan 8.380 nan 0.000 0.449 670 K N 0.677 121.093 120.400 0.026 0.000 2.550 670 K HA 0.377 4.697 4.320 0.000 0.000 0.252 670 K C -1.794 174.837 176.600 0.052 0.000 0.943 670 K CA -0.252 55.985 56.287 -0.083 0.000 0.806 670 K CB 2.327 34.516 32.500 -0.519 0.000 1.289 670 K HN -0.057 nan 8.250 nan 0.000 0.435 671 L N 4.538 125.796 121.223 0.059 0.000 2.438 671 L HA 0.584 4.924 4.340 0.000 0.000 0.270 671 L C -1.678 175.252 176.870 0.100 0.000 0.972 671 L CA -1.131 53.800 54.840 0.152 0.000 0.831 671 L CB 1.563 43.748 42.059 0.209 0.000 1.273 671 L HN 0.620 nan 8.230 nan 0.000 0.405 672 L N 3.062 124.346 121.223 0.103 0.000 2.465 672 L HA 0.760 5.100 4.340 0.000 0.000 0.257 672 L C -1.270 175.568 176.870 -0.052 0.000 0.988 672 L CA -0.658 54.188 54.840 0.010 0.000 0.827 672 L CB 2.015 44.066 42.059 -0.015 0.000 1.397 672 L HN 0.727 nan 8.230 nan 0.000 0.410 673 M N 2.451 121.961 119.600 -0.150 0.000 2.501 673 M HA 0.544 5.024 4.480 0.000 0.000 0.293 673 M C -2.011 174.177 176.300 -0.187 0.000 1.192 673 M CA -0.422 54.715 55.300 -0.271 0.000 0.886 673 M CB 2.061 34.344 32.600 -0.528 0.000 1.710 673 M HN 0.944 nan 8.290 nan 0.000 0.457 674 N N 3.618 122.226 118.700 -0.153 0.000 2.354 674 N HA 0.538 5.278 4.740 0.000 0.000 0.287 674 N C -2.281 173.200 175.510 -0.048 0.000 1.016 674 N CA -0.257 52.757 53.050 -0.059 0.000 0.871 674 N CB 1.949 40.453 38.487 0.030 0.000 1.299 674 N HN 0.536 nan 8.380 nan 0.000 0.482 675 V N 2.197 122.076 119.914 -0.059 0.000 2.555 675 V HA 0.549 4.669 4.120 0.000 0.000 0.302 675 V C 0.266 176.338 176.094 -0.036 0.000 1.038 675 V CA -0.619 61.646 62.300 -0.059 0.000 0.887 675 V CB 1.496 33.268 31.823 -0.086 0.000 0.991 675 V HN 0.834 nan 8.190 nan 0.000 0.434 676 T N 0.918 115.456 114.554 -0.027 0.000 2.900 676 T HA 0.918 5.268 4.350 0.000 0.000 0.295 676 T C -0.211 174.475 174.700 -0.024 0.000 1.044 676 T CA -0.272 61.814 62.100 -0.023 0.000 0.995 676 T CB 2.072 70.932 68.868 -0.014 0.000 1.072 676 T HN 1.155 nan 8.240 nan 0.000 0.473 677 G N 0.494 109.281 108.800 -0.022 0.000 2.682 677 G HA2 0.764 4.724 3.960 0.000 0.000 0.290 677 G HA3 0.764 4.724 3.960 0.000 0.000 0.290 677 G C -1.206 173.687 174.900 -0.012 0.000 1.425 677 G CA -0.610 44.480 45.100 -0.016 0.000 0.807 677 G HN 1.559 nan 8.290 nan 0.000 0.482 678 S N -1.161 114.537 115.700 -0.004 0.000 2.552 678 S HA 0.843 5.313 4.470 0.000 0.000 0.272 678 S C -0.785 173.818 174.600 0.005 0.000 1.150 678 S CA -1.047 57.151 58.200 -0.003 0.000 0.849 678 S CB 2.266 65.464 63.200 -0.003 0.000 1.113 678 S HN 1.414 nan 8.310 nan 0.000 0.458 679 R N -0.419 120.077 120.500 -0.006 0.000 2.752 679 R HA 0.790 5.130 4.340 0.000 0.000 0.271 679 R C -1.456 174.826 176.300 -0.031 0.000 1.026 679 R CA -0.915 55.175 56.100 -0.018 0.000 0.901 679 R CB 1.249 31.522 30.300 -0.045 0.000 1.243 679 R HN 0.484 nan 8.270 nan 0.000 0.463 680 S N 0.436 116.098 115.700 -0.063 0.000 2.438 680 S HA 0.122 4.592 4.470 0.000 0.000 0.293 680 S C 1.039 175.593 174.600 -0.076 0.000 1.141 680 S CA -0.310 57.844 58.200 -0.077 0.000 1.080 680 S CB 1.484 64.614 63.200 -0.116 0.000 0.978 680 S HN 0.678 nan 8.310 nan 0.000 0.479 681 T N 0.706 115.248 114.554 -0.019 0.000 2.904 681 T HA 0.039 4.389 4.350 0.000 0.000 0.267 681 T C 0.699 175.435 174.700 0.059 0.000 1.059 681 T CA 0.787 62.912 62.100 0.042 0.000 1.137 681 T CB -0.064 68.827 68.868 0.039 0.000 0.879 681 T HN 0.413 nan 8.240 nan 0.000 0.467 682 N N 2.675 121.367 118.700 -0.012 0.000 2.813 682 N HA 0.337 5.077 4.740 0.000 0.000 0.282 682 N C -2.671 172.778 175.510 -0.102 0.000 1.748 682 N CA -1.207 51.836 53.050 -0.012 0.000 0.860 682 N CB 1.329 39.825 38.487 0.015 0.000 1.204 682 N HN 0.446 nan 8.380 nan 0.000 0.490 683 P HA 0.228 nan 4.420 nan 0.000 0.274 683 P C 0.198 177.389 177.300 -0.181 0.000 1.260 683 P CA -0.038 62.892 63.100 -0.283 0.000 0.793 683 P CB 1.475 32.851 31.700 -0.541 0.000 1.048 684 T N -1.481 113.001 114.554 -0.120 0.000 2.959 684 T HA 0.030 4.380 4.350 0.000 0.000 0.254 684 T C 1.151 175.823 174.700 -0.047 0.000 1.003 684 T CA 0.182 62.247 62.100 -0.060 0.000 0.950 684 T CB -0.052 68.795 68.868 -0.035 0.000 1.090 684 T HN 0.379 nan 8.240 nan 0.000 0.503 685 D N 1.592 121.955 120.400 -0.062 0.000 2.097 685 D HA 0.016 4.656 4.640 0.000 0.000 0.197 685 D C 1.862 178.168 176.300 0.009 0.000 0.984 685 D CA 1.724 55.713 54.000 -0.018 0.000 0.826 685 D CB 0.014 40.822 40.800 0.013 0.000 0.973 685 D HN 0.554 nan 8.370 nan 0.000 0.460 686 G N -0.182 108.591 108.800 -0.044 0.000 2.205 686 G HA2 -0.236 3.724 3.960 0.000 0.000 0.180 686 G HA3 -0.236 3.724 3.960 0.000 0.000 0.180 686 G C -0.197 174.777 174.900 0.124 0.000 1.004 686 G CA -0.105 45.044 45.100 0.082 0.000 0.670 686 G HN 0.325 nan 8.290 nan 0.000 0.496 687 Y N 1.125 121.312 120.300 -0.189 0.000 2.404 687 Y HA 0.644 5.194 4.550 0.000 0.000 0.344 687 Y C 0.490 176.202 175.900 -0.313 0.000 0.970 687 Y CA -1.512 56.522 58.100 -0.110 0.000 1.180 687 Y CB 0.315 38.728 38.460 -0.080 0.000 1.138 687 Y HN 0.014 nan 8.280 nan 0.000 0.510 688 F N 3.230 122.879 119.950 -0.502 0.000 2.695 688 F HA 0.333 4.860 4.527 -0.000 0.000 0.303 688 F C 1.533 176.972 175.800 -0.602 0.000 1.091 688 F CA 0.005 57.757 58.000 -0.414 0.000 1.300 688 F CB 0.087 38.956 39.000 -0.218 0.000 1.071 688 F HN 0.647 nan 8.300 nan 0.000 0.578 689 G N 0.558 108.654 108.800 -1.173 0.000 2.621 689 G HA2 0.385 4.345 3.960 0.000 0.000 0.271 689 G HA3 0.385 4.345 3.960 0.000 0.000 0.271 689 G C -0.262 174.415 174.900 -0.372 0.000 1.236 689 G CA -0.685 43.939 45.100 -0.793 0.000 0.958 689 G HN 0.042 nan 8.290 nan 0.000 0.512 690 L N 0.205 121.415 121.223 -0.022 0.000 2.513 690 L HA 0.150 4.490 4.340 0.000 0.000 0.272 690 L C 1.853 178.863 176.870 0.234 0.000 1.187 690 L CA -0.007 54.878 54.840 0.075 0.000 0.895 690 L CB 0.859 42.947 42.059 0.049 0.000 1.147 690 L HN 0.641 nan 8.230 nan 0.000 0.483 691 R N 1.442 122.045 120.500 0.172 0.000 2.156 691 R HA 0.119 4.459 4.340 0.000 0.000 0.207 691 R C 0.256 176.596 176.300 0.067 0.000 1.040 691 R CA 0.419 56.617 56.100 0.164 0.000 1.013 691 R CB 0.463 30.837 30.300 0.124 0.000 0.931 691 R HN 0.634 nan 8.270 nan 0.000 0.465 692 E N 0.480 120.706 120.200 0.043 0.000 2.356 692 E HA 0.295 4.645 4.350 0.000 0.000 0.275 692 E C -1.690 174.913 176.600 0.005 0.000 0.904 692 E CA -0.628 55.783 56.400 0.017 0.000 0.757 692 E CB 2.055 31.761 29.700 0.009 0.000 1.232 692 E HN -0.119 nan 8.360 nan 0.000 0.442 693 I N 3.841 124.407 120.570 -0.007 0.000 2.586 693 I HA 0.375 4.545 4.170 0.000 0.000 0.288 693 I C -1.934 174.170 176.117 -0.022 0.000 1.147 693 I CA -0.578 60.708 61.300 -0.023 0.000 1.047 693 I CB 1.563 39.536 38.000 -0.044 0.000 1.244 693 I HN 0.596 nan 8.210 nan 0.000 0.429 694 N N 8.436 127.126 118.700 -0.017 0.000 2.392 694 N HA 0.471 5.211 4.740 0.000 0.000 0.283 694 N C -1.003 174.504 175.510 -0.004 0.000 1.003 694 N CA -0.447 52.603 53.050 -0.000 0.000 0.892 694 N CB 2.562 41.051 38.487 0.004 0.000 1.193 694 N HN 0.513 nan 8.380 nan 0.000 0.487 695 L N 2.156 123.387 121.223 0.013 0.000 2.276 695 L HA 0.270 4.610 4.340 0.000 0.000 0.286 695 L C 0.364 177.279 176.870 0.075 0.000 1.024 695 L CA -0.485 54.339 54.840 -0.028 0.000 0.826 695 L CB 0.822 42.849 42.059 -0.053 0.000 1.211 695 L HN 0.471 nan 8.230 nan 0.000 0.422 696 H N 3.563 122.590 119.070 -0.073 0.000 2.661 696 H HA 0.185 4.741 4.556 -0.000 0.000 0.290 696 H C -1.172 174.170 175.328 0.024 0.000 1.082 696 H CA -0.868 55.191 56.048 0.018 0.000 1.234 696 H CB 0.567 30.341 29.762 0.019 0.000 1.387 696 H HN 0.520 nan 8.280 nan 0.000 0.476 697 W N 3.760 125.074 121.300 0.023 0.000 2.218 697 W HA 0.174 4.834 4.660 0.000 0.000 0.326 697 W C 0.272 176.667 176.519 -0.207 0.000 1.276 697 W CA -0.337 56.968 57.345 -0.067 0.000 1.210 697 W CB 0.667 30.143 29.460 0.027 0.000 1.143 697 W HN 0.578 nan 8.180 nan 0.000 0.563 698 E N 3.921 124.186 120.200 0.107 0.000 2.325 698 E HA 0.331 4.681 4.350 0.000 0.000 0.248 698 E C -1.154 175.569 176.600 0.205 0.000 0.912 698 E CA -0.350 56.079 56.400 0.049 0.000 0.782 698 E CB 0.499 30.177 29.700 -0.036 0.000 1.264 698 E HN 0.364 nan 8.360 nan 0.000 0.417 699 I N 2.714 123.382 120.570 0.163 0.000 2.412 699 I HA 0.326 4.496 4.170 0.000 0.000 0.296 699 I C -0.572 175.597 176.117 0.087 0.000 0.987 699 I CA -1.028 60.374 61.300 0.171 0.000 1.180 699 I CB 1.321 39.376 38.000 0.091 0.000 1.340 699 I HN 0.467 nan 8.210 nan 0.000 0.455 700 H N 3.226 122.297 119.070 0.000 0.000 2.683 700 H HA 0.492 5.048 4.556 -0.000 0.000 0.270 700 H C -0.547 174.768 175.328 -0.022 0.000 1.201 700 H CA -0.203 55.834 56.048 -0.019 0.000 1.277 700 H CB 1.182 30.946 29.762 0.004 0.000 1.400 700 H HN 0.541 nan 8.280 nan 0.000 0.504 701 S N 3.075 118.773 115.700 -0.003 0.000 2.549 701 S HA 0.349 4.819 4.470 0.000 0.000 0.280 701 S C -2.233 172.399 174.600 0.053 0.000 1.109 701 S CA -1.664 56.537 58.200 0.002 0.000 0.905 701 S CB 1.678 64.852 63.200 -0.042 0.000 1.081 701 S HN 0.323 nan 8.310 nan 0.000 0.477 702 P HA 0.076 nan 4.420 nan 0.000 0.249 702 P C -0.145 177.243 177.300 0.146 0.000 1.229 702 P CA -0.024 63.173 63.100 0.162 0.000 0.788 702 P CB -0.122 31.617 31.700 0.065 0.000 1.072 703 N N 0.949 119.699 118.700 0.084 0.000 2.415 703 N HA 0.062 4.802 4.740 0.000 0.000 0.248 703 N C 0.677 176.271 175.510 0.139 0.000 1.271 703 N CA 0.326 53.404 53.050 0.047 0.000 0.913 703 N CB 0.686 39.148 38.487 -0.042 0.000 1.129 703 N HN 0.164 nan 8.380 nan 0.000 0.444 704 S N 0.166 115.914 115.700 0.080 0.000 2.614 704 S HA 0.116 4.586 4.470 0.000 0.000 0.265 704 S C 1.043 175.691 174.600 0.079 0.000 1.303 704 S CA -0.573 57.687 58.200 0.100 0.000 1.000 704 S CB 1.168 64.390 63.200 0.037 0.000 0.935 704 S HN 0.504 nan 8.310 nan 0.000 0.551 705 E N 0.953 121.207 120.200 0.089 0.000 2.038 705 E HA -0.184 4.166 4.350 0.000 0.000 0.195 705 E C 2.255 178.872 176.600 0.029 0.000 1.000 705 E CA 1.829 58.260 56.400 0.051 0.000 0.803 705 E CB -0.772 28.960 29.700 0.053 0.000 0.750 705 E HN 0.978 nan 8.360 nan 0.000 0.448 706 T N -0.656 113.914 114.554 0.026 0.000 2.849 706 T HA -0.178 4.172 4.350 0.000 0.000 0.270 706 T C 1.665 176.374 174.700 0.015 0.000 1.066 706 T CA 1.355 63.465 62.100 0.017 0.000 1.130 706 T CB -0.199 68.676 68.868 0.011 0.000 0.864 706 T HN 0.178 nan 8.240 nan 0.000 0.481 707 E N 0.570 120.778 120.200 0.013 0.000 2.051 707 E HA 0.049 4.399 4.350 0.000 0.000 0.189 707 E C 2.206 178.828 176.600 0.036 0.000 0.979 707 E CA 0.653 57.057 56.400 0.006 0.000 0.803 707 E CB -0.060 29.627 29.700 -0.021 0.000 0.761 707 E HN 0.360 nan 8.360 nan 0.000 0.451 708 I N 1.677 122.264 120.570 0.029 0.000 2.361 708 I HA -0.214 3.956 4.170 0.000 0.000 0.251 708 I C 2.322 178.463 176.117 0.040 0.000 1.133 708 I CA 1.169 62.503 61.300 0.056 0.000 1.413 708 I CB -0.815 37.186 38.000 0.002 0.000 1.073 708 I HN 0.063 nan 8.210 nan 0.000 0.424 709 K N 1.592 122.001 120.400 0.016 0.000 1.985 709 K HA -0.185 4.135 4.320 0.000 0.000 0.210 709 K C 1.905 178.502 176.600 -0.005 0.000 1.047 709 K CA 1.607 57.890 56.287 -0.006 0.000 0.932 709 K CB -0.169 32.334 32.500 0.005 0.000 0.716 709 K HN 0.365 nan 8.250 nan 0.000 0.439 710 E N -0.429 119.786 120.200 0.024 0.000 2.118 710 E HA -0.197 4.153 4.350 0.000 0.000 0.195 710 E C 1.978 178.618 176.600 0.067 0.000 0.992 710 E CA 1.290 57.711 56.400 0.036 0.000 0.804 710 E CB -0.300 29.420 29.700 0.032 0.000 0.741 710 E HN 0.335 nan 8.360 nan 0.000 0.458 711 F N 1.417 121.322 119.950 -0.075 0.000 2.069 711 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 711 F C 2.106 177.859 175.800 -0.078 0.000 1.113 711 F CA 1.398 59.351 58.000 -0.079 0.000 1.214 711 F CB -0.022 38.902 39.000 -0.126 0.000 0.978 711 F HN -0.095 nan 8.300 nan 0.000 0.474 712 I N 0.251 120.583 120.570 -0.397 0.000 2.454 712 I HA -0.267 3.903 4.170 0.000 0.000 0.254 712 I C 1.776 177.681 176.117 -0.354 0.000 1.156 712 I CA 1.121 62.041 61.300 -0.634 0.000 1.433 712 I CB -0.600 36.997 38.000 -0.671 0.000 1.082 712 I HN 0.197 nan 8.210 nan 0.000 0.432 713 D N 0.789 121.083 120.400 -0.177 0.000 2.084 713 D HA -0.219 4.421 4.640 0.000 0.000 0.194 713 D C 1.923 178.158 176.300 -0.109 0.000 0.990 713 D CA 1.296 55.233 54.000 -0.105 0.000 0.826 713 D CB -0.402 40.379 40.800 -0.032 0.000 0.971 713 D HN 0.241 nan 8.370 nan 0.000 0.453 714 F N 1.320 121.141 119.950 -0.215 0.000 2.065 714 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 714 F C 2.279 177.933 175.800 -0.244 0.000 1.112 714 F CA 1.268 59.155 58.000 -0.187 0.000 1.212 714 F CB -0.275 38.644 39.000 -0.135 0.000 0.975 714 F HN -0.199 nan 8.300 nan 0.000 0.476 715 V N -0.202 119.535 119.914 -0.295 0.000 2.282 715 V HA -0.360 3.760 4.120 0.000 0.000 0.249 715 V C 2.429 178.382 176.094 -0.235 0.000 1.057 715 V CA 2.247 64.348 62.300 -0.332 0.000 1.032 715 V CB -1.009 30.527 31.823 -0.479 0.000 0.645 715 V HN 0.413 nan 8.190 nan 0.000 0.447 716 S N -0.661 114.891 115.700 -0.247 0.000 2.368 716 S HA -0.216 4.254 4.470 0.000 0.000 0.225 716 S C 1.875 176.212 174.600 -0.439 0.000 1.030 716 S CA 1.395 59.349 58.200 -0.410 0.000 0.999 716 S CB -0.305 62.596 63.200 -0.498 0.000 0.844 716 S HN 0.590 nan 8.310 nan 0.000 0.459 717 K N 0.172 120.363 120.400 -0.349 0.000 2.439 717 K HA 0.084 4.404 4.320 0.000 0.000 0.197 717 K C 2.093 178.506 176.600 -0.313 0.000 1.041 717 K CA 0.598 56.706 56.287 -0.298 0.000 0.970 717 K CB 0.057 32.395 32.500 -0.270 0.000 0.773 717 K HN 0.043 nan 8.250 nan 0.000 0.479 718 R N -0.077 120.210 120.500 -0.356 0.000 2.342 718 R HA 0.074 4.414 4.340 0.000 0.000 0.204 718 R C 0.205 176.422 176.300 -0.138 0.000 0.882 718 R CA -0.012 55.903 56.100 -0.309 0.000 1.041 718 R CB 0.285 30.277 30.300 -0.514 0.000 1.188 718 R HN 0.194 nan 8.270 nan 0.000 0.598 719 c N 1.977 120.536 118.600 -0.067 0.000 2.648 719 c HA 0.306 4.876 4.570 0.000 0.000 0.419 719 c C -1.248 172.859 174.090 0.029 0.000 1.352 719 c CA -1.678 54.663 56.329 0.019 0.000 1.816 719 c CB 1.134 43.701 42.510 0.094 0.000 2.598 719 c HN 0.343 nan 8.230 nan 0.000 0.598 720 P HA -0.073 nan 4.420 nan 0.000 0.215 720 P C 1.673 178.982 177.300 0.014 0.000 1.157 720 P CA 2.829 65.937 63.100 0.014 0.000 0.868 720 P CB -0.040 31.669 31.700 0.015 0.000 0.788 721 A N -0.989 121.830 122.820 -0.001 0.000 1.940 721 A HA -0.271 4.049 4.320 0.000 0.000 0.219 721 A C 2.330 179.918 177.584 0.007 0.000 1.176 721 A CA 1.692 53.715 52.037 -0.023 0.000 0.631 721 A CB -1.778 17.190 19.000 -0.055 0.000 0.814 721 A HN 0.210 nan 8.150 nan 0.000 0.446 722 H N 0.248 119.302 119.070 -0.026 0.000 2.321 722 H HA -0.101 4.455 4.556 0.000 0.000 0.300 722 H C 2.055 177.372 175.328 -0.018 0.000 1.087 722 H CA 1.956 57.996 56.048 -0.015 0.000 1.319 722 H CB -0.287 29.474 29.762 -0.000 0.000 1.379 722 H HN 0.507 nan 8.280 nan 0.000 0.501 723 N N -0.504 118.287 118.700 0.153 0.000 2.036 723 N HA -0.143 4.597 4.740 0.000 0.000 0.195 723 N C 1.937 177.480 175.510 0.054 0.000 1.037 723 N CA 2.425 55.521 53.050 0.076 0.000 0.855 723 N CB -0.512 37.989 38.487 0.023 0.000 1.033 723 N HN 0.294 nan 8.380 nan 0.000 0.423 724 T N 0.928 115.501 114.554 0.031 0.000 2.570 724 T HA -0.157 4.193 4.350 0.000 0.000 0.266 724 T C 1.873 176.581 174.700 0.013 0.000 1.071 724 T CA 1.281 63.388 62.100 0.013 0.000 1.172 724 T CB -0.590 68.274 68.868 -0.007 0.000 0.864 724 T HN 0.162 nan 8.240 nan 0.000 0.421 725 L N 0.745 121.968 121.223 -0.001 0.000 2.291 725 L HA -0.028 4.312 4.340 0.000 0.000 0.214 725 L C 2.970 179.844 176.870 0.007 0.000 1.120 725 L CA 0.652 55.485 54.840 -0.011 0.000 0.799 725 L CB -0.516 41.510 42.059 -0.056 0.000 0.925 725 L HN 0.185 nan 8.230 nan 0.000 0.446 726 Q N 0.542 120.370 119.800 0.047 0.000 2.135 726 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 726 Q C 2.012 178.034 176.000 0.037 0.000 0.981 726 Q CA 1.679 57.528 55.803 0.076 0.000 0.856 726 Q CB -0.350 28.465 28.738 0.128 0.000 0.902 726 Q HN 0.545 nan 8.270 nan 0.000 0.425 727 G N -0.263 108.553 108.800 0.027 0.000 3.155 727 G HA2 0.150 4.110 3.960 0.000 0.000 0.213 727 G HA3 0.150 4.110 3.960 0.000 0.000 0.213 727 G C 1.287 176.190 174.900 0.005 0.000 1.196 727 G CA 0.115 45.224 45.100 0.014 0.000 0.846 727 G HN 0.141 nan 8.290 nan 0.000 0.516 728 V N 0.836 120.751 119.914 0.002 0.000 2.239 728 V HA -0.019 4.101 4.120 0.000 0.000 0.236 728 V C 2.327 178.390 176.094 -0.051 0.000 1.040 728 V CA 2.502 64.795 62.300 -0.012 0.000 0.996 728 V CB -0.351 31.473 31.823 0.001 0.000 0.640 728 V HN 1.026 nan 8.190 nan 0.000 0.456 729 S N -1.872 113.788 115.700 -0.066 0.000 1.699 729 S HA -0.278 4.192 4.470 0.000 0.000 0.247 729 S C 0.986 175.493 174.600 -0.156 0.000 0.992 729 S CA 1.075 59.222 58.200 -0.089 0.000 1.257 729 S CB -1.659 61.495 63.200 -0.077 0.000 1.518 729 S HN 0.603 nan 8.310 nan 0.000 0.537 730 Q N 0.546 120.185 119.800 -0.268 0.000 2.356 730 Q HA 0.521 4.861 4.340 0.000 0.000 0.205 730 Q C 0.267 176.092 176.000 -0.292 0.000 0.901 730 Q CA 0.577 56.100 55.803 -0.466 0.000 0.938 730 Q CB 0.664 28.715 28.738 -1.145 0.000 1.081 730 Q HN 0.711 nan 8.270 nan 0.000 0.517 731 L N 0.299 121.439 121.223 -0.138 0.000 2.346 731 L HA 0.454 4.794 4.340 0.000 0.000 0.274 731 L C -1.110 175.747 176.870 -0.022 0.000 1.007 731 L CA -0.501 54.326 54.840 -0.022 0.000 0.818 731 L CB 1.683 43.761 42.059 0.031 0.000 1.284 731 L HN -0.247 nan 8.230 nan 0.000 0.424 732 K N 5.741 126.137 120.400 -0.007 0.000 2.394 732 K HA 0.555 4.875 4.320 0.000 0.000 0.260 732 K C -1.497 175.105 176.600 0.003 0.000 0.967 732 K CA -0.504 55.782 56.287 -0.003 0.000 0.855 732 K CB 0.918 33.416 32.500 -0.003 0.000 1.101 732 K HN 0.758 nan 8.250 nan 0.000 0.433 733 I N 4.095 124.672 120.570 0.012 0.000 2.321 733 I HA 0.225 4.395 4.170 0.000 0.000 0.291 733 I C -0.406 175.740 176.117 0.049 0.000 0.998 733 I CA -0.925 60.382 61.300 0.012 0.000 1.227 733 I CB 1.288 39.285 38.000 -0.005 0.000 1.368 733 I HN 0.496 nan 8.210 nan 0.000 0.466 734 N N 6.416 125.142 118.700 0.043 0.000 2.417 734 N HA 0.424 5.164 4.740 0.000 0.000 0.274 734 N C -0.867 174.702 175.510 0.098 0.000 0.987 734 N CA -0.359 52.728 53.050 0.063 0.000 0.912 734 N CB 2.719 41.229 38.487 0.038 0.000 1.177 734 N HN 0.194 nan 8.380 nan 0.000 0.490 735 V N 3.079 123.078 119.914 0.140 0.000 2.459 735 V HA 0.535 4.655 4.120 0.000 0.000 0.295 735 V C -0.083 176.126 176.094 0.191 0.000 1.029 735 V CA -0.895 61.532 62.300 0.213 0.000 0.874 735 V CB 1.547 33.539 31.823 0.281 0.000 0.985 735 V HN 0.753 nan 8.190 nan 0.000 0.438 736 N N 3.023 121.870 118.700 0.246 0.000 2.331 736 N HA 0.655 5.396 4.740 0.000 0.000 0.280 736 N C -1.740 173.977 175.510 0.344 0.000 1.155 736 N CA -0.531 52.644 53.050 0.209 0.000 0.822 736 N CB 2.685 41.241 38.487 0.115 0.000 1.619 736 N HN 0.508 nan 8.380 nan 0.000 0.476 737 V N -0.079 119.993 119.914 0.265 0.000 2.962 737 V HA 0.688 4.808 4.120 0.000 0.000 0.313 737 V C -1.021 175.204 176.094 0.218 0.000 1.099 737 V CA -0.180 62.294 62.300 0.290 0.000 0.971 737 V CB 2.120 34.021 31.823 0.130 0.000 1.028 737 V HN 0.841 nan 8.190 nan 0.000 0.430 738 T N 7.227 121.912 114.554 0.218 0.000 2.893 738 T HA 0.399 4.749 4.350 0.000 0.000 0.324 738 T C -0.354 174.352 174.700 0.010 0.000 1.082 738 T CA -0.085 62.100 62.100 0.141 0.000 0.983 738 T CB 0.602 69.615 68.868 0.242 0.000 1.005 738 T HN 0.622 nan 8.240 nan 0.000 0.475 739 L N 4.854 126.041 121.223 -0.060 0.000 2.407 739 L HA 0.354 4.694 4.340 0.000 0.000 0.282 739 L C -0.462 176.213 176.870 -0.326 0.000 1.110 739 L CA -0.338 54.379 54.840 -0.205 0.000 0.863 739 L CB 0.353 42.264 42.059 -0.247 0.000 1.207 739 L HN 0.358 nan 8.230 nan 0.000 0.454 740 V N 5.312 124.989 119.914 -0.394 0.000 2.304 740 V HA 0.234 4.354 4.120 0.000 0.000 0.269 740 V C 0.558 176.407 176.094 -0.409 0.000 1.036 740 V CA -0.756 61.273 62.300 -0.453 0.000 0.840 740 V CB 0.525 31.873 31.823 -0.791 0.000 1.036 740 V HN 0.599 nan 8.190 nan 0.000 0.466 741 H N 0.000 119.000 119.070 -0.117 0.000 2.539 741 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 741 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 741 H CB 0.000 29.741 29.762 -0.034 0.000 1.292 741 H HN 0.000 nan 8.280 nan 0.000 0.496