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 1d2o_1_B DATA FIRST_RESID 535 DATA SEQUENCE ETTSSIGEKV WDDKDNQDGK RPEKVSVNLL ANGEKVKTLD VTSETNWKYE DATA SEQUENCE FKDLPKYDEG KKIEYTVTED HVKDYTTDIN GTTITNKYTP GETSATVTKN DATA SEQUENCE WDDNNNQDGK RPTEIKVELY QDGKATGKTA ILNESNNWTH TWTGLDEKAK DATA SEQUENCE GQQVKYTVEE LTKVKGYTTH VDNNDMGNLI TTNKYTP 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 535 E HA 0.000 nan 4.350 nan 0.000 0.291 535 E C 0.000 176.618 176.600 0.030 0.000 1.382 535 E CA 0.000 56.462 56.400 0.102 0.000 0.976 535 E CB 0.000 29.757 29.700 0.095 0.000 0.812 536 T N 0.132 114.689 114.554 0.006 0.000 2.893 536 T HA 0.773 5.123 4.350 -0.000 0.000 0.291 536 T C -0.968 173.720 174.700 -0.020 0.000 1.028 536 T CA -0.142 61.958 62.100 -0.001 0.000 0.995 536 T CB 2.361 71.236 68.868 0.012 0.000 1.051 536 T HN 0.118 nan 8.240 nan 0.000 0.470 537 T N 0.869 115.413 114.554 -0.017 0.000 2.812 537 T HA 0.788 5.138 4.350 -0.000 0.000 0.294 537 T C -1.634 173.040 174.700 -0.044 0.000 1.159 537 T CA -0.539 61.547 62.100 -0.024 0.000 1.008 537 T CB 1.421 70.286 68.868 -0.005 0.000 1.289 537 T HN 0.838 nan 8.240 nan 0.000 0.514 538 S N 0.675 116.345 115.700 -0.050 0.000 2.533 538 S HA 0.724 5.194 4.470 -0.000 0.000 0.271 538 S C -1.356 173.217 174.600 -0.045 0.000 1.143 538 S CA -0.749 57.419 58.200 -0.054 0.000 0.891 538 S CB 1.741 64.926 63.200 -0.024 0.000 1.105 538 S HN 0.562 nan 8.310 nan 0.000 0.468 539 S N 2.234 117.926 115.700 -0.013 0.000 2.449 539 S HA 0.750 5.220 4.470 -0.000 0.000 0.310 539 S C -0.067 174.568 174.600 0.059 0.000 1.096 539 S CA -0.809 57.414 58.200 0.039 0.000 1.095 539 S CB 0.433 63.662 63.200 0.047 0.000 1.007 539 S HN 0.813 nan 8.310 nan 0.000 0.474 540 I N -0.358 120.165 120.570 -0.078 0.000 2.892 540 I HA 1.055 5.225 4.170 -0.000 0.000 0.306 540 I C 0.157 176.012 176.117 -0.436 0.000 1.078 540 I CA -1.020 60.104 61.300 -0.293 0.000 1.032 540 I CB 2.139 40.018 38.000 -0.202 0.000 1.229 540 I HN 0.736 nan 8.210 nan 0.000 0.435 541 G N 2.687 110.988 108.800 -0.833 0.000 2.430 541 G HA2 0.547 4.507 3.960 -0.000 0.000 0.300 541 G HA3 0.547 4.507 3.960 -0.000 0.000 0.300 541 G C -2.180 172.441 174.900 -0.465 0.000 1.330 541 G CA -0.666 44.093 45.100 -0.568 0.000 0.813 541 G HN 0.997 nan 8.290 nan 0.000 0.487 542 E N -0.914 119.259 120.200 -0.045 0.000 2.367 542 E HA 0.625 4.975 4.350 -0.000 0.000 0.273 542 E C -0.979 175.714 176.600 0.156 0.000 0.903 542 E CA -1.154 55.304 56.400 0.096 0.000 0.764 542 E CB 2.577 32.303 29.700 0.044 0.000 1.252 542 E HN 0.486 nan 8.360 nan 0.000 0.446 543 K N 1.831 122.323 120.400 0.154 0.000 2.248 543 K HA 0.351 4.671 4.320 -0.000 0.000 0.281 543 K C -1.517 174.919 176.600 -0.274 0.000 1.054 543 K CA -0.520 55.706 56.287 -0.102 0.000 0.903 543 K CB 1.307 33.770 32.500 -0.063 0.000 1.077 543 K HN 0.393 nan 8.250 nan 0.000 0.474 544 V N 5.566 125.253 119.914 -0.378 0.000 2.384 544 V HA 0.403 4.523 4.120 -0.000 0.000 0.287 544 V C -1.000 174.827 176.094 -0.444 0.000 1.020 544 V CA -0.741 61.382 62.300 -0.294 0.000 0.850 544 V CB 0.745 32.498 31.823 -0.117 0.000 0.987 544 V HN 0.754 nan 8.190 nan 0.000 0.436 545 W N 2.565 123.754 121.300 -0.185 0.000 2.390 545 W HA 0.528 5.188 4.660 -0.000 0.000 0.312 545 W C 0.043 176.540 176.519 -0.037 0.000 1.123 545 W CA -0.422 56.826 57.345 -0.161 0.000 1.202 545 W CB 1.048 30.340 29.460 -0.280 0.000 1.251 545 W HN 0.485 nan 8.180 nan 0.000 0.511 546 D N 3.235 123.799 120.400 0.273 0.000 2.460 546 D HA 0.116 4.756 4.640 -0.000 0.000 0.268 546 D C -0.639 175.816 176.300 0.257 0.000 1.153 546 D CA -0.301 53.818 54.000 0.199 0.000 0.929 546 D CB -0.010 40.870 40.800 0.135 0.000 1.015 546 D HN 0.411 nan 8.370 nan 0.000 0.502 547 D N 1.186 121.717 120.400 0.219 0.000 3.007 547 D HA 0.097 4.737 4.640 -0.000 0.000 0.363 547 D C -0.061 176.264 176.300 0.042 0.000 1.474 547 D CA -0.626 53.468 54.000 0.155 0.000 0.767 547 D CB -0.160 40.747 40.800 0.178 0.000 1.227 547 D HN -0.011 nan 8.370 nan 0.000 0.471 548 K N 0.870 121.303 120.400 0.055 0.000 3.071 548 K HA -0.216 4.104 4.320 -0.000 0.000 0.262 548 K C -0.052 176.547 176.600 -0.001 0.000 0.977 548 K CA 0.970 57.272 56.287 0.024 0.000 0.721 548 K CB -1.611 30.897 32.500 0.013 0.000 1.293 548 K HN 0.447 nan 8.250 nan 0.000 0.475 549 D N -0.134 120.270 120.400 0.008 0.000 2.723 549 D HA -0.215 4.425 4.640 -0.000 0.000 0.236 549 D C -0.542 175.716 176.300 -0.071 0.000 1.138 549 D CA 1.340 55.330 54.000 -0.017 0.000 0.676 549 D CB -1.210 39.589 40.800 -0.002 0.000 1.069 549 D HN 0.630 nan 8.370 nan 0.000 0.430 550 N N -0.577 118.056 118.700 -0.112 0.000 2.738 550 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 550 N C 0.806 176.227 175.510 -0.149 0.000 1.047 550 N CA 1.412 54.357 53.050 -0.176 0.000 0.707 550 N CB -1.012 37.348 38.487 -0.211 0.000 0.937 550 N HN 0.725 nan 8.380 nan 0.000 0.545 551 Q N -0.791 118.930 119.800 -0.132 0.000 2.224 551 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 551 Q C 0.052 175.979 176.000 -0.121 0.000 0.970 551 Q CA 1.490 57.234 55.803 -0.098 0.000 0.865 551 Q CB 0.152 28.852 28.738 -0.063 0.000 0.922 551 Q HN 0.483 nan 8.270 nan 0.000 0.445 552 D N -1.181 119.093 120.400 -0.211 0.000 2.369 552 D HA 0.157 4.797 4.640 -0.000 0.000 0.211 552 D C 0.304 176.490 176.300 -0.191 0.000 1.077 552 D CA 0.715 54.591 54.000 -0.207 0.000 0.842 552 D CB 0.608 41.220 40.800 -0.315 0.000 0.947 552 D HN 0.374 nan 8.370 nan 0.000 0.509 553 G N 1.621 110.307 108.800 -0.190 0.000 2.323 553 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.292 553 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.292 553 G C 1.035 175.855 174.900 -0.134 0.000 1.040 553 G CA 0.225 45.239 45.100 -0.143 0.000 0.942 553 G HN 0.182 nan 8.290 nan 0.000 0.506 554 K N -0.730 119.556 120.400 -0.189 0.000 2.374 554 K HA 0.122 4.442 4.320 -0.000 0.000 0.202 554 K C 1.260 177.877 176.600 0.028 0.000 1.040 554 K CA -0.384 55.859 56.287 -0.073 0.000 1.085 554 K CB 0.572 33.013 32.500 -0.099 0.000 0.873 554 K HN 0.581 nan 8.250 nan 0.000 0.539 555 R N 3.511 123.934 120.500 -0.129 0.000 2.449 555 R HA 0.050 4.390 4.340 -0.000 0.000 0.296 555 R C -2.092 174.018 176.300 -0.317 0.000 1.047 555 R CA -0.839 55.022 56.100 -0.398 0.000 1.018 555 R CB 0.311 30.154 30.300 -0.762 0.000 0.962 555 R HN -0.093 nan 8.270 nan 0.000 0.428 556 P HA 0.042 nan 4.420 nan 0.000 0.274 556 P C -0.401 176.888 177.300 -0.017 0.000 1.246 556 P CA -0.167 62.887 63.100 -0.077 0.000 0.795 556 P CB 0.838 32.544 31.700 0.009 0.000 1.006 557 E N -0.010 120.230 120.200 0.066 0.000 2.418 557 E HA -0.075 4.275 4.350 -0.000 0.000 0.197 557 E C 0.499 177.253 176.600 0.256 0.000 1.026 557 E CA 0.967 57.444 56.400 0.129 0.000 0.862 557 E CB -0.041 29.694 29.700 0.059 0.000 0.799 557 E HN 0.528 nan 8.360 nan 0.000 0.518 558 K N -2.681 117.894 120.400 0.291 0.000 2.658 558 K HA 0.475 4.795 4.320 -0.000 0.000 0.293 558 K C -1.392 175.402 176.600 0.323 0.000 1.026 558 K CA -0.822 55.684 56.287 0.365 0.000 0.871 558 K CB 1.313 33.911 32.500 0.164 0.000 1.524 558 K HN -0.130 nan 8.250 nan 0.000 0.400 559 V N -2.170 117.928 119.914 0.306 0.000 2.971 559 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 559 V C -0.970 175.178 176.094 0.089 0.000 1.130 559 V CA -0.751 61.650 62.300 0.167 0.000 0.964 559 V CB 1.897 33.787 31.823 0.112 0.000 1.029 559 V HN 0.763 nan 8.190 nan 0.000 0.427 560 S N 2.383 118.111 115.700 0.047 0.000 2.422 560 S HA 0.649 5.119 4.470 -0.000 0.000 0.298 560 S C -0.233 174.365 174.600 -0.004 0.000 1.118 560 S CA -0.428 57.788 58.200 0.027 0.000 1.083 560 S CB 1.153 64.377 63.200 0.041 0.000 0.971 560 S HN 0.745 nan 8.310 nan 0.000 0.478 561 V N 5.029 124.923 119.914 -0.034 0.000 2.394 561 V HA 0.339 4.459 4.120 -0.000 0.000 0.282 561 V C -0.155 175.975 176.094 0.059 0.000 1.031 561 V CA -0.888 61.365 62.300 -0.077 0.000 0.881 561 V CB 1.232 32.862 31.823 -0.322 0.000 0.982 561 V HN 0.780 nan 8.190 nan 0.000 0.451 562 N N 3.624 122.333 118.700 0.015 0.000 2.399 562 N HA 0.623 5.363 4.740 -0.000 0.000 0.295 562 N C -0.977 174.458 175.510 -0.125 0.000 1.048 562 N CA -0.636 52.416 53.050 0.004 0.000 0.886 562 N CB 1.978 40.466 38.487 0.001 0.000 1.185 562 N HN 0.569 nan 8.380 nan 0.000 0.487 563 L N 2.412 123.460 121.223 -0.292 0.000 2.272 563 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 563 L C -1.640 175.126 176.870 -0.173 0.000 1.032 563 L CA -0.493 54.044 54.840 -0.505 0.000 0.810 563 L CB 0.499 41.882 42.059 -1.127 0.000 1.205 563 L HN 0.422 nan 8.230 nan 0.000 0.422 564 L N 5.543 126.733 121.223 -0.055 0.000 2.313 564 L HA 0.714 5.054 4.340 -0.000 0.000 0.283 564 L C -0.010 176.915 176.870 0.092 0.000 1.013 564 L CA -0.201 54.651 54.840 0.020 0.000 0.816 564 L CB 1.678 43.745 42.059 0.014 0.000 1.236 564 L HN 0.750 nan 8.230 nan 0.000 0.419 565 A N 3.209 126.061 122.820 0.053 0.000 2.341 565 A HA 0.497 4.817 4.320 -0.000 0.000 0.326 565 A C 0.385 177.906 177.584 -0.105 0.000 1.402 565 A CA -0.349 51.622 52.037 -0.109 0.000 0.957 565 A CB -0.714 18.249 19.000 -0.062 0.000 1.151 565 A HN 0.923 nan 8.150 nan 0.000 0.533 566 N N 1.536 120.171 118.700 -0.109 0.000 2.738 566 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 566 N C 0.901 176.413 175.510 0.005 0.000 1.047 566 N CA 1.208 54.240 53.050 -0.030 0.000 0.707 566 N CB -0.904 37.562 38.487 -0.036 0.000 0.937 566 N HN 1.862 nan 8.380 nan 0.000 0.545 567 G N -0.487 108.321 108.800 0.013 0.000 2.179 567 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.260 567 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.260 567 G C -0.197 174.695 174.900 -0.013 0.000 0.977 567 G CA 0.584 45.685 45.100 0.003 0.000 0.641 567 G HN 0.630 nan 8.290 nan 0.000 0.533 568 E N 0.381 120.577 120.200 -0.007 0.000 2.145 568 E HA 0.481 4.831 4.350 -0.000 0.000 0.270 568 E C 0.165 176.770 176.600 0.008 0.000 0.906 568 E CA -0.892 55.507 56.400 -0.001 0.000 0.761 568 E CB 0.611 30.313 29.700 0.002 0.000 1.116 568 E HN 0.223 nan 8.360 nan 0.000 0.408 569 K N 3.918 124.323 120.400 0.007 0.000 2.382 569 K HA 0.052 4.372 4.320 -0.000 0.000 0.286 569 K C 0.539 177.148 176.600 0.015 0.000 1.062 569 K CA 0.053 56.343 56.287 0.006 0.000 1.000 569 K CB 0.400 32.906 32.500 0.010 0.000 0.954 569 K HN 0.440 nan 8.250 nan 0.000 0.470 570 V N 0.643 120.565 119.914 0.012 0.000 3.556 570 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 570 V C 0.101 176.215 176.094 0.033 0.000 1.422 570 V CA -0.079 62.239 62.300 0.031 0.000 1.038 570 V CB -0.217 31.642 31.823 0.059 0.000 0.850 570 V HN 0.687 nan 8.190 nan 0.000 0.437 571 K N -0.461 119.948 120.400 0.014 0.000 2.578 571 K HA 0.597 4.917 4.320 -0.000 0.000 0.269 571 K C -1.209 175.482 176.600 0.151 0.000 0.941 571 K CA -0.260 56.081 56.287 0.090 0.000 0.847 571 K CB 2.557 35.143 32.500 0.144 0.000 1.397 571 K HN 0.222 nan 8.250 nan 0.000 0.422 572 T N 1.449 116.131 114.554 0.213 0.000 2.910 572 T HA 0.721 5.071 4.350 -0.000 0.000 0.287 572 T C -1.550 173.284 174.700 0.224 0.000 1.050 572 T CA -0.670 61.556 62.100 0.211 0.000 1.011 572 T CB 1.225 70.156 68.868 0.105 0.000 1.195 572 T HN 0.381 nan 8.240 nan 0.000 0.540 573 L N 2.063 123.355 121.223 0.114 0.000 2.830 573 L HA 0.340 4.680 4.340 -0.000 0.000 0.259 573 L C -1.875 174.973 176.870 -0.036 0.000 0.943 573 L CA -0.511 54.309 54.840 -0.033 0.000 0.997 573 L CB 1.773 43.663 42.059 -0.282 0.000 1.427 573 L HN 0.476 nan 8.230 nan 0.000 0.456 574 D N 3.443 123.831 120.400 -0.021 0.000 2.343 574 D HA 0.369 5.009 4.640 -0.000 0.000 0.255 574 D C -0.369 175.926 176.300 -0.008 0.000 1.187 574 D CA 0.324 54.325 54.000 0.002 0.000 0.875 574 D CB 1.646 42.450 40.800 0.007 0.000 1.136 574 D HN 0.163 nan 8.370 nan 0.000 0.469 575 V N 3.018 122.957 119.914 0.042 0.000 2.398 575 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 575 V C 0.724 176.844 176.094 0.043 0.000 1.026 575 V CA -0.479 61.859 62.300 0.063 0.000 0.868 575 V CB 1.550 33.472 31.823 0.165 0.000 0.982 575 V HN 0.721 nan 8.190 nan 0.000 0.443 576 T N 0.301 114.692 114.554 -0.272 0.000 2.858 576 T HA 0.338 4.688 4.350 -0.000 0.000 0.285 576 T C 1.044 174.925 174.700 -1.365 0.000 1.052 576 T CA 0.089 61.753 62.100 -0.726 0.000 1.009 576 T CB 1.668 70.313 68.868 -0.372 0.000 1.241 576 T HN 0.591 nan 8.240 nan 0.000 0.542 577 S N -0.905 113.860 115.700 -1.558 0.000 2.555 577 S HA -0.002 4.468 4.470 -0.000 0.000 0.230 577 S C 1.466 175.728 174.600 -0.563 0.000 0.978 577 S CA 0.535 57.974 58.200 -1.268 0.000 0.934 577 S CB -0.581 62.292 63.200 -0.545 0.000 0.766 577 S HN 0.722 nan 8.310 nan 0.000 0.533 578 E N 1.963 121.903 120.200 -0.434 0.000 2.204 578 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 578 E C 1.946 178.420 176.600 -0.210 0.000 0.989 578 E CA 1.508 57.761 56.400 -0.245 0.000 0.824 578 E CB -0.263 29.325 29.700 -0.188 0.000 0.756 578 E HN 0.829 nan 8.360 nan 0.000 0.477 579 T N -2.931 111.467 114.554 -0.259 0.000 3.092 579 T HA 0.128 4.478 4.350 -0.000 0.000 0.258 579 T C 0.591 175.206 174.700 -0.142 0.000 1.031 579 T CA 0.059 62.059 62.100 -0.165 0.000 0.925 579 T CB 0.058 68.849 68.868 -0.128 0.000 1.036 579 T HN 0.050 nan 8.240 nan 0.000 0.544 580 N N 0.929 119.496 118.700 -0.222 0.000 2.815 580 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 580 N C -0.766 174.786 175.510 0.070 0.000 1.114 580 N CA 0.887 53.879 53.050 -0.097 0.000 0.717 580 N CB -2.118 36.368 38.487 -0.002 0.000 1.074 580 N HN 0.831 nan 8.380 nan 0.000 0.555 581 W N -0.952 120.402 121.300 0.090 0.000 5.121 581 W HA -0.279 4.381 4.660 0.000 0.000 0.372 581 W C 0.392 176.966 176.519 0.092 0.000 1.394 581 W CA 0.641 58.055 57.345 0.115 0.000 0.885 581 W CB -1.698 27.860 29.460 0.163 0.000 2.520 581 W HN 0.131 nan 8.180 nan 0.000 1.455 582 K N 0.125 120.636 120.400 0.185 0.000 2.318 582 K HA 0.644 4.964 4.320 -0.000 0.000 0.249 582 K C -0.315 176.346 176.600 0.102 0.000 0.942 582 K CA -1.035 55.314 56.287 0.102 0.000 0.808 582 K CB 2.093 34.593 32.500 0.001 0.000 1.189 582 K HN 0.013 nan 8.250 nan 0.000 0.428 583 Y N -1.323 118.953 120.300 -0.040 0.000 2.665 583 Y HA 0.681 5.231 4.550 -0.000 0.000 0.336 583 Y C -1.046 174.767 175.900 -0.145 0.000 1.085 583 Y CA -1.196 56.824 58.100 -0.132 0.000 1.096 583 Y CB 1.708 40.064 38.460 -0.172 0.000 1.301 583 Y HN 0.564 nan 8.280 nan 0.000 0.493 584 E N 0.943 121.050 120.200 -0.154 0.000 2.397 584 E HA 0.299 4.649 4.350 -0.000 0.000 0.293 584 E C -2.387 174.091 176.600 -0.204 0.000 0.930 584 E CA -0.508 55.799 56.400 -0.156 0.000 0.793 584 E CB 1.087 30.711 29.700 -0.128 0.000 1.259 584 E HN 0.664 nan 8.360 nan 0.000 0.406 585 F N 4.672 124.632 119.950 0.017 0.000 2.387 585 F HA 0.242 4.769 4.527 0.000 0.000 0.332 585 F C 0.665 176.417 175.800 -0.080 0.000 1.174 585 F CA -0.671 57.312 58.000 -0.027 0.000 1.257 585 F CB 0.390 39.352 39.000 -0.062 0.000 1.569 585 F HN 0.225 nan 8.300 nan 0.000 0.554 586 K N -0.488 119.942 120.400 0.051 0.000 2.286 586 K HA 0.111 4.431 4.320 -0.000 0.000 0.256 586 K C -0.171 176.439 176.600 0.016 0.000 0.999 586 K CA -0.483 55.812 56.287 0.014 0.000 0.908 586 K CB 0.332 32.828 32.500 -0.008 0.000 0.981 586 K HN 0.257 nan 8.250 nan 0.000 0.500 587 D N 0.350 120.751 120.400 0.003 0.000 2.812 587 D HA -0.153 4.487 4.640 -0.000 0.000 0.237 587 D C -1.088 175.219 176.300 0.011 0.000 1.162 587 D CA 0.924 54.929 54.000 0.009 0.000 0.740 587 D CB -0.791 40.018 40.800 0.016 0.000 1.000 587 D HN 0.418 nan 8.370 nan 0.000 0.416 588 L N 1.031 122.248 121.223 -0.009 0.000 2.322 588 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 588 L C -1.814 175.094 176.870 0.063 0.000 1.014 588 L CA -1.864 52.976 54.840 0.000 0.000 0.815 588 L CB 1.952 43.908 42.059 -0.171 0.000 1.247 588 L HN -0.178 nan 8.230 nan 0.000 0.421 589 P HA -0.059 nan 4.420 nan 0.000 0.262 589 P C -0.293 177.056 177.300 0.082 0.000 1.182 589 P CA 0.077 63.231 63.100 0.091 0.000 0.761 589 P CB 1.034 32.796 31.700 0.104 0.000 0.795 590 K N 2.480 122.839 120.400 -0.068 0.000 2.305 590 K HA -0.020 4.300 4.320 -0.000 0.000 0.199 590 K C -0.198 176.094 176.600 -0.514 0.000 1.047 590 K CA 0.749 56.846 56.287 -0.317 0.000 0.976 590 K CB 0.111 32.260 32.500 -0.585 0.000 0.765 590 K HN 0.427 nan 8.250 nan 0.000 0.474 591 Y N -0.606 119.721 120.300 0.045 0.000 2.545 591 Y HA 0.394 4.944 4.550 -0.000 0.000 0.348 591 Y C -1.188 174.716 175.900 0.008 0.000 1.002 591 Y CA -1.760 56.348 58.100 0.013 0.000 1.039 591 Y CB 1.956 40.425 38.460 0.014 0.000 1.271 591 Y HN -0.100 nan 8.280 nan 0.000 0.467 592 D N 1.473 121.967 120.400 0.157 0.000 2.891 592 D HA 0.211 4.851 4.640 -0.000 0.000 0.224 592 D C -1.061 175.274 176.300 0.058 0.000 1.321 592 D CA -0.527 53.523 54.000 0.084 0.000 0.929 592 D CB 0.861 41.683 40.800 0.038 0.000 1.551 592 D HN 0.710 nan 8.370 nan 0.000 0.574 593 E N 2.433 122.661 120.200 0.047 0.000 2.199 593 E HA -0.238 4.112 4.350 -0.000 0.000 0.208 593 E C 0.757 177.367 176.600 0.017 0.000 1.310 593 E CA 0.979 57.394 56.400 0.026 0.000 0.709 593 E CB -2.086 27.626 29.700 0.021 0.000 1.127 593 E HN 1.156 nan 8.360 nan 0.000 0.354 594 G N 0.503 109.311 108.800 0.014 0.000 2.195 594 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.246 594 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.246 594 G C 0.114 175.021 174.900 0.011 0.000 0.984 594 G CA 0.734 45.831 45.100 -0.006 0.000 0.633 594 G HN 0.947 nan 8.290 nan 0.000 0.525 595 K N -0.586 119.848 120.400 0.058 0.000 2.482 595 K HA 0.717 5.037 4.320 -0.000 0.000 0.257 595 K C -0.602 176.114 176.600 0.193 0.000 0.969 595 K CA -1.211 55.131 56.287 0.091 0.000 0.842 595 K CB 1.844 34.371 32.500 0.046 0.000 1.359 595 K HN 0.048 nan 8.250 nan 0.000 0.441 596 K N 3.145 123.680 120.400 0.226 0.000 2.310 596 K HA 0.171 4.491 4.320 -0.000 0.000 0.290 596 K C -0.350 176.247 176.600 -0.005 0.000 1.077 596 K CA -0.456 55.945 56.287 0.191 0.000 0.922 596 K CB 0.114 32.725 32.500 0.186 0.000 1.057 596 K HN 0.565 nan 8.250 nan 0.000 0.479 597 I N 4.139 124.637 120.570 -0.119 0.000 2.821 597 I HA -0.123 4.047 4.170 -0.000 0.000 0.294 597 I C 0.807 176.712 176.117 -0.353 0.000 1.210 597 I CA 0.727 61.842 61.300 -0.309 0.000 1.430 597 I CB 0.252 37.891 38.000 -0.601 0.000 1.356 597 I HN 0.416 nan 8.210 nan 0.000 0.563 598 E N 6.973 127.025 120.200 -0.247 0.000 1.996 598 E HA 0.163 4.513 4.350 -0.000 0.000 0.280 598 E C -1.027 175.470 176.600 -0.173 0.000 1.092 598 E CA -0.261 56.063 56.400 -0.126 0.000 0.862 598 E CB 0.505 30.197 29.700 -0.012 0.000 1.066 598 E HN 0.270 nan 8.360 nan 0.000 0.396 599 Y N 1.231 121.530 120.300 -0.002 0.000 2.299 599 Y HA 0.198 4.748 4.550 -0.000 0.000 0.326 599 Y C 1.191 177.082 175.900 -0.016 0.000 1.164 599 Y CA -0.279 57.805 58.100 -0.027 0.000 1.234 599 Y CB 1.320 39.752 38.460 -0.046 0.000 1.219 599 Y HN 0.263 nan 8.280 nan 0.000 0.497 600 T N -0.375 114.268 114.554 0.149 0.000 2.864 600 T HA 0.761 5.111 4.350 -0.000 0.000 0.299 600 T C -0.999 173.722 174.700 0.035 0.000 1.166 600 T CA -0.958 61.191 62.100 0.083 0.000 1.007 600 T CB 1.050 69.955 68.868 0.061 0.000 1.219 600 T HN 0.609 nan 8.240 nan 0.000 0.506 601 V N -0.906 119.029 119.914 0.034 0.000 2.769 601 V HA 1.000 5.120 4.120 -0.000 0.000 0.312 601 V C -0.243 175.849 176.094 -0.002 0.000 1.061 601 V CA -0.432 61.870 62.300 0.003 0.000 0.931 601 V CB 1.255 33.110 31.823 0.054 0.000 1.010 601 V HN 1.503 nan 8.190 nan 0.000 0.433 602 T N -0.113 114.429 114.554 -0.020 0.000 2.883 602 T HA 0.718 5.068 4.350 -0.000 0.000 0.296 602 T C -0.921 173.765 174.700 -0.023 0.000 1.117 602 T CA -0.549 61.545 62.100 -0.011 0.000 1.006 602 T CB 2.272 71.144 68.868 0.007 0.000 1.191 602 T HN 1.119 nan 8.240 nan 0.000 0.508 603 E N 0.421 120.613 120.200 -0.014 0.000 2.238 603 E HA 0.368 4.718 4.350 -0.000 0.000 0.267 603 E C -1.161 175.457 176.600 0.029 0.000 0.887 603 E CA -0.731 55.658 56.400 -0.018 0.000 0.769 603 E CB 1.390 31.057 29.700 -0.055 0.000 1.187 603 E HN 0.604 nan 8.360 nan 0.000 0.416 604 D N 1.938 122.361 120.400 0.038 0.000 2.414 604 D HA 0.014 4.654 4.640 -0.000 0.000 0.242 604 D C -0.258 176.106 176.300 0.108 0.000 1.129 604 D CA 0.245 54.292 54.000 0.079 0.000 0.885 604 D CB 0.467 41.308 40.800 0.069 0.000 1.198 604 D HN 0.417 nan 8.370 nan 0.000 0.437 605 H N 1.032 120.136 119.070 0.057 0.000 3.140 605 H HA 0.171 4.727 4.556 0.000 0.000 0.316 605 H C -0.683 174.702 175.328 0.094 0.000 0.986 605 H CA 0.006 56.099 56.048 0.075 0.000 1.397 605 H CB 0.248 30.061 29.762 0.084 0.000 1.377 605 H HN 0.025 nan 8.280 nan 0.000 0.585 606 V N 3.349 123.051 119.914 -0.354 0.000 2.483 606 V HA 0.376 4.496 4.120 -0.000 0.000 0.297 606 V C -0.166 175.764 176.094 -0.274 0.000 1.027 606 V CA -1.439 60.699 62.300 -0.269 0.000 0.855 606 V CB 1.297 33.111 31.823 -0.015 0.000 0.995 606 V HN 0.778 nan 8.190 nan 0.000 0.424 607 K N 4.501 124.738 120.400 -0.272 0.000 2.504 607 K HA 0.096 4.416 4.320 -0.000 0.000 0.278 607 K C 0.530 177.252 176.600 0.204 0.000 1.025 607 K CA 1.589 57.872 56.287 -0.007 0.000 1.093 607 K CB -0.444 32.090 32.500 0.057 0.000 0.873 607 K HN 0.958 nan 8.250 nan 0.000 0.483 608 D N 1.545 122.049 120.400 0.174 0.000 3.006 608 D HA -0.249 4.391 4.640 -0.000 0.000 0.205 608 D C -0.892 175.362 176.300 -0.076 0.000 1.075 608 D CA 1.110 55.135 54.000 0.041 0.000 1.000 608 D CB -1.423 39.402 40.800 0.042 0.000 1.097 608 D HN 0.493 nan 8.370 nan 0.000 0.426 609 Y N -0.226 120.150 120.300 0.125 0.000 2.446 609 Y HA 0.456 5.006 4.550 -0.000 0.000 0.345 609 Y C 0.718 176.676 175.900 0.095 0.000 0.984 609 Y CA -0.468 57.713 58.100 0.136 0.000 1.058 609 Y CB 2.029 40.605 38.460 0.193 0.000 1.220 609 Y HN -0.350 nan 8.280 nan 0.000 0.455 610 T N 2.563 117.240 114.554 0.205 0.000 2.749 610 T HA 0.331 4.681 4.350 -0.000 0.000 0.287 610 T C -0.280 174.485 174.700 0.107 0.000 0.970 610 T CA -0.608 61.564 62.100 0.120 0.000 0.980 610 T CB 0.476 69.376 68.868 0.053 0.000 0.924 610 T HN 0.518 nan 8.240 nan 0.000 0.456 611 T N 3.346 117.944 114.554 0.074 0.000 2.882 611 T HA 0.441 4.791 4.350 -0.000 0.000 0.287 611 T C -0.366 174.327 174.700 -0.013 0.000 0.992 611 T CA -0.623 61.488 62.100 0.017 0.000 1.076 611 T CB 0.975 69.848 68.868 0.009 0.000 0.961 611 T HN 0.605 nan 8.240 nan 0.000 0.490 612 D N 1.735 122.114 120.400 -0.036 0.000 2.686 612 D HA 0.435 5.075 4.640 -0.000 0.000 0.249 612 D C -1.157 175.114 176.300 -0.049 0.000 1.260 612 D CA -0.515 53.458 54.000 -0.046 0.000 0.910 612 D CB 0.671 41.448 40.800 -0.038 0.000 1.323 612 D HN 0.250 nan 8.370 nan 0.000 0.561 613 I N 3.545 124.086 120.570 -0.048 0.000 2.321 613 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 613 I C -0.175 175.926 176.117 -0.027 0.000 0.998 613 I CA -0.539 60.742 61.300 -0.031 0.000 1.227 613 I CB 1.381 39.367 38.000 -0.023 0.000 1.368 613 I HN 0.307 nan 8.210 nan 0.000 0.466 614 N N 5.087 123.779 118.700 -0.012 0.000 2.682 614 N HA 0.570 5.310 4.740 -0.000 0.000 0.252 614 N C 0.221 175.736 175.510 0.009 0.000 1.081 614 N CA 0.668 53.713 53.050 -0.009 0.000 0.844 614 N CB 0.827 39.306 38.487 -0.014 0.000 1.167 614 N HN 0.844 nan 8.380 nan 0.000 0.523 615 G N 1.840 110.650 108.800 0.016 0.000 2.543 615 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.286 615 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.286 615 G C 0.652 175.589 174.900 0.063 0.000 1.153 615 G CA 0.607 45.726 45.100 0.033 0.000 0.968 615 G HN 0.917 nan 8.290 nan 0.000 0.544 616 T N -2.000 112.600 114.554 0.077 0.000 3.186 616 T HA 0.513 4.864 4.350 -0.000 0.000 0.257 616 T C 0.585 175.385 174.700 0.167 0.000 1.029 616 T CA 1.206 63.398 62.100 0.154 0.000 0.916 616 T CB 0.301 69.241 68.868 0.121 0.000 1.041 616 T HN 0.730 nan 8.240 nan 0.000 0.562 617 T N 3.102 117.707 114.554 0.086 0.000 2.753 617 T HA 0.532 4.882 4.350 -0.000 0.000 0.297 617 T C -0.135 174.582 174.700 0.029 0.000 0.981 617 T CA -0.470 61.665 62.100 0.058 0.000 0.956 617 T CB 0.421 69.299 68.868 0.016 0.000 0.936 617 T HN 0.359 nan 8.240 nan 0.000 0.463 618 I N 3.644 124.225 120.570 0.019 0.000 2.307 618 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 618 I C 0.455 176.478 176.117 -0.157 0.000 1.021 618 I CA -0.479 60.783 61.300 -0.064 0.000 1.224 618 I CB 1.005 38.953 38.000 -0.088 0.000 1.376 618 I HN 0.436 nan 8.210 nan 0.000 0.470 619 T N 5.361 119.836 114.554 -0.133 0.000 2.767 619 T HA 0.311 4.661 4.350 -0.000 0.000 0.284 619 T C -0.066 174.544 174.700 -0.150 0.000 0.973 619 T CA -0.635 61.373 62.100 -0.154 0.000 0.996 619 T CB 0.543 69.367 68.868 -0.073 0.000 0.927 619 T HN 0.375 nan 8.240 nan 0.000 0.456 620 N N 3.182 121.747 118.700 -0.226 0.000 2.446 620 N HA 0.265 5.005 4.740 -0.000 0.000 0.265 620 N C -0.513 175.144 175.510 0.246 0.000 0.975 620 N CA -0.493 52.516 53.050 -0.069 0.000 0.928 620 N CB 1.982 40.230 38.487 -0.399 0.000 1.160 620 N HN 0.506 nan 8.380 nan 0.000 0.495 621 K N 2.274 122.848 120.400 0.289 0.000 2.159 621 K HA 0.175 4.495 4.320 -0.000 0.000 0.266 621 K C -0.864 175.880 176.600 0.240 0.000 0.975 621 K CA -0.602 55.847 56.287 0.271 0.000 0.865 621 K CB 0.945 33.515 32.500 0.117 0.000 1.087 621 K HN 0.335 nan 8.250 nan 0.000 0.446 622 Y N 3.455 123.729 120.300 -0.042 0.000 2.537 622 Y HA 0.058 4.608 4.550 0.000 0.000 0.339 622 Y C -0.515 175.237 175.900 -0.247 0.000 1.066 622 Y CA 0.267 58.084 58.100 -0.471 0.000 1.357 622 Y CB 0.291 38.528 38.460 -0.370 0.000 1.175 622 Y HN 0.534 nan 8.280 nan 0.000 0.525 623 T N 5.985 120.118 114.554 -0.702 0.000 3.077 623 T HA 0.391 4.741 4.350 -0.000 0.000 0.359 623 T C -2.986 171.383 174.700 -0.553 0.000 1.108 623 T CA -2.261 59.528 62.100 -0.518 0.000 1.170 623 T CB 1.015 69.754 68.868 -0.215 0.000 1.045 623 T HN 0.335 nan 8.240 nan 0.000 0.505 624 P HA 0.278 nan 4.420 nan 0.000 0.261 624 P C 1.304 178.490 177.300 -0.190 0.000 1.183 624 P CA 1.356 64.207 63.100 -0.415 0.000 0.761 624 P CB 0.192 31.694 31.700 -0.330 0.000 0.785 625 G N 2.325 111.067 108.800 -0.098 0.000 2.199 625 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 625 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 625 G C -0.146 174.750 174.900 -0.007 0.000 0.982 625 G CA 0.273 45.353 45.100 -0.032 0.000 0.632 625 G HN 0.624 nan 8.290 nan 0.000 0.529 626 E N -0.665 119.519 120.200 -0.026 0.000 2.429 626 E HA 0.779 5.129 4.350 -0.000 0.000 0.276 626 E C -0.158 176.458 176.600 0.027 0.000 0.953 626 E CA -0.477 55.925 56.400 0.003 0.000 0.787 626 E CB 1.868 31.556 29.700 -0.020 0.000 1.307 626 E HN 0.561 nan 8.360 nan 0.000 0.458 627 T N -1.684 112.889 114.554 0.032 0.000 2.598 627 T HA 0.642 4.992 4.350 -0.000 0.000 0.289 627 T C -0.360 174.343 174.700 0.004 0.000 1.056 627 T CA -0.568 61.574 62.100 0.071 0.000 1.088 627 T CB 0.774 69.751 68.868 0.182 0.000 1.519 627 T HN 0.700 nan 8.240 nan 0.000 0.488 628 S N -0.532 115.186 115.700 0.030 0.000 2.677 628 S HA 0.904 5.374 4.470 -0.000 0.000 0.304 628 S C -0.856 173.742 174.600 -0.002 0.000 1.108 628 S CA -0.762 57.449 58.200 0.017 0.000 0.944 628 S CB 1.511 64.737 63.200 0.044 0.000 1.127 628 S HN 1.607 nan 8.310 nan 0.000 0.511 629 A N 0.786 123.648 122.820 0.070 0.000 2.427 629 A HA 0.746 5.066 4.320 -0.000 0.000 0.298 629 A C -0.574 177.149 177.584 0.231 0.000 1.036 629 A CA -0.673 51.439 52.037 0.125 0.000 0.701 629 A CB 1.448 20.505 19.000 0.096 0.000 1.250 629 A HN 0.733 nan 8.150 nan 0.000 0.412 630 T N 1.511 116.162 114.554 0.161 0.000 2.807 630 T HA 0.575 4.925 4.350 -0.000 0.000 0.279 630 T C -0.933 173.854 174.700 0.146 0.000 0.993 630 T CA -0.404 61.762 62.100 0.109 0.000 0.970 630 T CB 1.402 70.296 68.868 0.043 0.000 0.950 630 T HN 1.003 nan 8.240 nan 0.000 0.441 631 V N 3.527 123.520 119.914 0.132 0.000 2.604 631 V HA 0.796 4.916 4.120 -0.000 0.000 0.305 631 V C -0.836 175.306 176.094 0.080 0.000 1.043 631 V CA -0.164 62.224 62.300 0.146 0.000 0.888 631 V CB 2.248 34.230 31.823 0.266 0.000 0.995 631 V HN 0.982 nan 8.190 nan 0.000 0.429 632 T N 5.578 120.171 114.554 0.065 0.000 2.886 632 T HA 0.444 4.794 4.350 -0.000 0.000 0.292 632 T C -0.995 173.708 174.700 0.005 0.000 1.012 632 T CA -0.596 61.538 62.100 0.057 0.000 0.982 632 T CB 1.583 70.479 68.868 0.045 0.000 1.018 632 T HN 0.678 nan 8.240 nan 0.000 0.451 633 K N 2.603 123.007 120.400 0.006 0.000 2.234 633 K HA 0.287 4.607 4.320 -0.000 0.000 0.282 633 K C -0.162 176.216 176.600 -0.369 0.000 1.039 633 K CA -0.402 55.737 56.287 -0.246 0.000 0.928 633 K CB 0.405 32.720 32.500 -0.308 0.000 1.039 633 K HN 0.628 nan 8.250 nan 0.000 0.470 634 N N 4.526 122.960 118.700 -0.444 0.000 2.476 634 N HA 0.223 4.963 4.740 -0.000 0.000 0.257 634 N C -1.201 174.053 175.510 -0.427 0.000 0.970 634 N CA -0.676 52.186 53.050 -0.312 0.000 0.938 634 N CB 0.512 38.908 38.487 -0.151 0.000 1.144 634 N HN 0.401 nan 8.380 nan 0.000 0.500 635 W N 2.658 123.839 121.300 -0.198 0.000 2.331 635 W HA 0.227 4.887 4.660 -0.000 0.000 0.306 635 W C 0.188 176.679 176.519 -0.045 0.000 1.162 635 W CA -0.695 56.551 57.345 -0.164 0.000 1.232 635 W CB 0.930 30.215 29.460 -0.292 0.000 1.235 635 W HN 0.329 nan 8.180 nan 0.000 0.479 636 D N 4.254 124.814 120.400 0.266 0.000 2.460 636 D HA 0.051 4.691 4.640 -0.000 0.000 0.268 636 D C -0.378 176.059 176.300 0.229 0.000 1.153 636 D CA -0.058 54.053 54.000 0.185 0.000 0.929 636 D CB 0.218 41.093 40.800 0.124 0.000 1.015 636 D HN 0.535 nan 8.370 nan 0.000 0.502 637 D N 1.049 121.563 120.400 0.190 0.000 2.712 637 D HA 0.067 4.707 4.640 -0.000 0.000 0.300 637 D C 0.142 176.439 176.300 -0.004 0.000 1.521 637 D CA -0.521 53.541 54.000 0.104 0.000 0.790 637 D CB -0.750 40.112 40.800 0.102 0.000 1.155 637 D HN 0.190 nan 8.370 nan 0.000 0.456 638 N N 1.890 120.606 118.700 0.027 0.000 2.727 638 N HA -0.264 4.476 4.740 -0.000 0.000 0.251 638 N C -0.247 175.248 175.510 -0.024 0.000 1.040 638 N CA 0.955 54.006 53.050 0.001 0.000 0.712 638 N CB -1.093 37.389 38.487 -0.008 0.000 0.912 638 N HN 0.485 nan 8.380 nan 0.000 0.545 639 N N 1.092 119.785 118.700 -0.011 0.000 2.721 639 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 639 N C -0.100 175.366 175.510 -0.074 0.000 1.072 639 N CA 1.688 54.720 53.050 -0.029 0.000 0.710 639 N CB -1.623 36.853 38.487 -0.018 0.000 0.993 639 N HN 0.767 nan 8.380 nan 0.000 0.547 640 N N -1.420 117.214 118.700 -0.109 0.000 2.725 640 N HA -0.335 4.405 4.740 -0.000 0.000 0.251 640 N C 0.726 176.139 175.510 -0.163 0.000 1.031 640 N CA 0.862 53.807 53.050 -0.176 0.000 0.720 640 N CB -0.440 37.927 38.487 -0.201 0.000 0.930 640 N HN 0.626 nan 8.380 nan 0.000 0.543 641 Q N 0.526 120.237 119.800 -0.149 0.000 2.124 641 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 641 Q C 0.755 176.676 176.000 -0.132 0.000 0.977 641 Q CA 2.210 57.944 55.803 -0.115 0.000 0.850 641 Q CB 0.061 28.748 28.738 -0.084 0.000 0.901 641 Q HN 0.484 nan 8.270 nan 0.000 0.429 642 D N -1.373 118.899 120.400 -0.213 0.000 2.349 642 D HA 0.176 4.816 4.640 -0.000 0.000 0.215 642 D C 0.507 176.713 176.300 -0.157 0.000 1.016 642 D CA 0.911 54.800 54.000 -0.187 0.000 0.870 642 D CB 0.093 40.738 40.800 -0.259 0.000 0.917 642 D HN 0.416 nan 8.370 nan 0.000 0.524 643 G N 1.195 109.892 108.800 -0.171 0.000 2.221 643 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.265 643 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.265 643 G C 1.098 175.935 174.900 -0.105 0.000 1.041 643 G CA 0.137 45.163 45.100 -0.124 0.000 0.807 643 G HN 0.193 nan 8.290 nan 0.000 0.502 644 K N -0.487 119.832 120.400 -0.135 0.000 2.374 644 K HA 0.127 4.447 4.320 -0.000 0.000 0.196 644 K C 1.293 177.909 176.600 0.027 0.000 1.023 644 K CA -0.347 55.941 56.287 0.002 0.000 1.103 644 K CB 0.391 32.954 32.500 0.105 0.000 0.848 644 K HN 0.562 nan 8.250 nan 0.000 0.528 645 R N 1.991 122.395 120.500 -0.160 0.000 2.401 645 R HA 0.035 4.375 4.340 -0.000 0.000 0.299 645 R C -1.563 174.538 176.300 -0.331 0.000 1.064 645 R CA -1.135 54.693 56.100 -0.453 0.000 1.000 645 R CB 0.534 30.403 30.300 -0.718 0.000 0.973 645 R HN -0.159 nan 8.270 nan 0.000 0.438 646 P HA -0.195 nan 4.420 nan 0.000 0.217 646 P C 0.375 177.678 177.300 0.005 0.000 1.158 646 P CA 1.605 64.653 63.100 -0.086 0.000 0.887 646 P CB 0.271 31.974 31.700 0.005 0.000 0.792 647 T N -4.088 110.511 114.554 0.074 0.000 6.514 647 T HA -0.135 4.215 4.350 -0.000 0.000 0.281 647 T C -0.168 174.658 174.700 0.210 0.000 2.169 647 T CA 1.099 63.284 62.100 0.142 0.000 3.671 647 T CB -1.288 67.600 68.868 0.035 0.000 0.990 647 T HN 0.321 nan 8.240 nan 0.000 0.826 648 E N -0.150 120.215 120.200 0.275 0.000 2.378 648 E HA 0.590 4.940 4.350 -0.000 0.000 0.283 648 E C -1.139 175.647 176.600 0.309 0.000 0.979 648 E CA -0.421 56.125 56.400 0.243 0.000 0.795 648 E CB 2.316 32.059 29.700 0.072 0.000 1.221 648 E HN 0.576 nan 8.360 nan 0.000 0.428 649 I N -1.574 119.207 120.570 0.350 0.000 2.894 649 I HA 0.593 4.763 4.170 -0.000 0.000 0.302 649 I C -1.249 174.971 176.117 0.172 0.000 1.188 649 I CA -0.938 60.519 61.300 0.262 0.000 1.014 649 I CB 2.257 40.438 38.000 0.303 0.000 1.242 649 I HN 0.119 nan 8.210 nan 0.000 0.430 650 K N 4.055 124.528 120.400 0.122 0.000 2.244 650 K HA 0.689 5.009 4.320 -0.000 0.000 0.260 650 K C -0.845 175.823 176.600 0.113 0.000 0.951 650 K CA -0.782 55.563 56.287 0.098 0.000 0.826 650 K CB 2.743 35.289 32.500 0.078 0.000 1.108 650 K HN 0.649 nan 8.250 nan 0.000 0.433 651 V N -0.816 119.183 119.914 0.142 0.000 2.960 651 V HA 0.613 4.733 4.120 -0.000 0.000 0.315 651 V C -0.661 175.587 176.094 0.257 0.000 1.087 651 V CA -0.843 61.574 62.300 0.195 0.000 0.982 651 V CB 1.963 33.930 31.823 0.240 0.000 1.039 651 V HN 0.885 nan 8.190 nan 0.000 0.437 652 E N 1.434 121.778 120.200 0.241 0.000 2.292 652 E HA 0.546 4.896 4.350 -0.000 0.000 0.272 652 E C -1.815 174.828 176.600 0.071 0.000 0.881 652 E CA -0.980 55.518 56.400 0.163 0.000 0.754 652 E CB 2.416 32.203 29.700 0.146 0.000 1.201 652 E HN 0.856 nan 8.360 nan 0.000 0.425 653 L N 4.412 125.444 121.223 -0.318 0.000 2.367 653 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 653 L C -1.522 175.271 176.870 -0.129 0.000 1.129 653 L CA 0.207 54.791 54.840 -0.426 0.000 0.839 653 L CB 0.176 41.616 42.059 -1.033 0.000 1.133 653 L HN 0.484 nan 8.230 nan 0.000 0.453 654 Y N 3.113 123.341 120.300 -0.119 0.000 2.409 654 Y HA 0.488 5.038 4.550 0.000 0.000 0.339 654 Y C -0.095 175.750 175.900 -0.092 0.000 1.033 654 Y CA -0.549 57.502 58.100 -0.082 0.000 1.094 654 Y CB 1.596 40.015 38.460 -0.069 0.000 1.210 654 Y HN 0.513 nan 8.280 nan 0.000 0.456 655 Q N 2.305 122.062 119.800 -0.071 0.000 2.348 655 Q HA 0.247 4.587 4.340 -0.000 0.000 0.265 655 Q C -1.128 174.762 176.000 -0.183 0.000 0.998 655 Q CA -0.510 55.125 55.803 -0.280 0.000 0.831 655 Q CB 0.677 29.271 28.738 -0.239 0.000 1.251 655 Q HN 0.671 nan 8.270 nan 0.000 0.456 656 D N 3.237 123.508 120.400 -0.216 0.000 2.704 656 D HA -0.212 4.428 4.640 -0.000 0.000 0.232 656 D C 0.716 176.996 176.300 -0.032 0.000 1.183 656 D CA 1.768 55.696 54.000 -0.119 0.000 0.647 656 D CB -1.050 39.677 40.800 -0.121 0.000 1.013 656 D HN 1.068 nan 8.370 nan 0.000 0.415 657 G N -1.086 107.734 108.800 0.032 0.000 2.168 657 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.263 657 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.263 657 G C 0.397 175.441 174.900 0.239 0.000 0.977 657 G CA 0.826 45.992 45.100 0.109 0.000 0.659 657 G HN 0.485 nan 8.290 nan 0.000 0.533 658 K N 0.440 120.932 120.400 0.153 0.000 2.270 658 K HA 0.770 5.090 4.320 -0.000 0.000 0.255 658 K C 0.418 176.834 176.600 -0.307 0.000 0.936 658 K CA 0.191 56.487 56.287 0.015 0.000 0.809 658 K CB 1.540 34.010 32.500 -0.050 0.000 1.131 658 K HN 0.698 nan 8.250 nan 0.000 0.427 659 A N 1.842 124.310 122.820 -0.586 0.000 2.524 659 A HA 0.109 4.429 4.320 -0.000 0.000 0.250 659 A C 1.019 178.318 177.584 -0.474 0.000 1.078 659 A CA 0.605 52.070 52.037 -0.954 0.000 0.761 659 A CB -0.280 18.345 19.000 -0.625 0.000 1.012 659 A HN 0.899 nan 8.150 nan 0.000 0.500 660 T N -0.203 114.088 114.554 -0.439 0.000 3.051 660 T HA 0.390 4.740 4.350 -0.000 0.000 0.255 660 T C 1.463 176.055 174.700 -0.180 0.000 1.085 660 T CA 1.087 63.042 62.100 -0.241 0.000 1.109 660 T CB 0.038 68.785 68.868 -0.203 0.000 0.921 660 T HN 2.315 nan 8.240 nan 0.000 0.488 661 G N 1.734 110.417 108.800 -0.195 0.000 2.217 661 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.246 661 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.246 661 G C 0.085 174.949 174.900 -0.060 0.000 0.990 661 G CA -0.020 45.016 45.100 -0.107 0.000 0.627 661 G HN 0.619 nan 8.290 nan 0.000 0.522 662 K N 2.715 123.059 120.400 -0.094 0.000 2.171 662 K HA 0.414 4.734 4.320 -0.000 0.000 0.274 662 K C 0.819 177.476 176.600 0.095 0.000 1.110 662 K CA 0.548 56.827 56.287 -0.012 0.000 0.952 662 K CB 0.339 32.747 32.500 -0.152 0.000 1.309 662 K HN 0.486 nan 8.250 nan 0.000 0.414 663 T N -1.143 113.508 114.554 0.161 0.000 2.912 663 T HA 0.778 5.128 4.350 -0.000 0.000 0.280 663 T C -0.070 174.752 174.700 0.203 0.000 0.989 663 T CA -0.982 61.239 62.100 0.201 0.000 0.995 663 T CB 1.827 70.755 68.868 0.100 0.000 1.077 663 T HN 0.418 nan 8.240 nan 0.000 0.531 664 A N 0.739 123.612 122.820 0.088 0.000 2.604 664 A HA 0.705 5.025 4.320 -0.000 0.000 0.295 664 A C -1.164 176.346 177.584 -0.124 0.000 1.067 664 A CA -1.024 50.874 52.037 -0.231 0.000 0.683 664 A CB 1.196 19.659 19.000 -0.894 0.000 1.281 664 A HN 0.887 nan 8.150 nan 0.000 0.407 665 I N 1.734 122.219 120.570 -0.142 0.000 2.378 665 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 665 I C -1.181 174.893 176.117 -0.072 0.000 0.992 665 I CA -0.754 60.512 61.300 -0.056 0.000 1.154 665 I CB 1.593 39.569 38.000 -0.040 0.000 1.315 665 I HN 0.398 nan 8.210 nan 0.000 0.448 666 L N 6.697 127.924 121.223 0.007 0.000 2.325 666 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 666 L C -0.245 176.446 176.870 -0.297 0.000 1.023 666 L CA -0.256 54.577 54.840 -0.010 0.000 0.811 666 L CB 1.169 43.390 42.059 0.271 0.000 1.249 666 L HN 0.774 nan 8.230 nan 0.000 0.431 667 N N -0.717 117.456 118.700 -0.877 0.000 3.308 667 N HA 0.205 4.945 4.740 -0.000 0.000 0.276 667 N C 0.196 174.694 175.510 -1.687 0.000 1.533 667 N CA -0.718 51.397 53.050 -1.557 0.000 0.878 667 N CB 0.502 38.608 38.487 -0.634 0.000 1.566 667 N HN 0.311 nan 8.380 nan 0.000 0.546 668 E N 0.070 119.607 120.200 -1.106 0.000 2.153 668 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 668 E C 1.039 177.435 176.600 -0.339 0.000 0.988 668 E CA 1.382 57.465 56.400 -0.528 0.000 0.811 668 E CB -0.172 29.445 29.700 -0.137 0.000 0.746 668 E HN 0.593 nan 8.360 nan 0.000 0.466 669 S N 1.666 117.181 115.700 -0.308 0.000 2.359 669 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 669 S C 1.465 175.962 174.600 -0.171 0.000 1.035 669 S CA 1.726 59.812 58.200 -0.190 0.000 1.018 669 S CB -0.392 62.711 63.200 -0.162 0.000 0.876 669 S HN 0.403 nan 8.310 nan 0.000 0.448 670 N N 0.833 119.402 118.700 -0.218 0.000 2.322 670 N HA 0.103 4.843 4.740 -0.000 0.000 0.194 670 N C -0.216 175.222 175.510 -0.120 0.000 1.126 670 N CA 0.145 53.107 53.050 -0.147 0.000 0.845 670 N CB -0.972 37.440 38.487 -0.125 0.000 0.976 670 N HN 0.500 nan 8.380 nan 0.000 0.475 671 N N -1.463 117.141 118.700 -0.160 0.000 2.818 671 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 671 N C -1.219 174.374 175.510 0.138 0.000 1.108 671 N CA 0.374 53.417 53.050 -0.012 0.000 0.745 671 N CB -1.542 36.968 38.487 0.038 0.000 1.104 671 N HN 0.465 nan 8.380 nan 0.000 0.557 672 W N -1.360 119.972 121.300 0.053 0.000 5.538 672 W HA -0.237 4.423 4.660 0.000 0.000 0.377 672 W C 0.597 177.122 176.519 0.010 0.000 1.406 672 W CA 1.055 58.434 57.345 0.057 0.000 0.940 672 W CB -2.007 27.517 29.460 0.108 0.000 2.536 672 W HN 0.261 nan 8.180 nan 0.000 1.504 673 T N -1.110 113.514 114.554 0.116 0.000 2.906 673 T HA 0.626 4.976 4.350 -0.000 0.000 0.295 673 T C -1.173 173.533 174.700 0.010 0.000 1.075 673 T CA -0.422 61.714 62.100 0.060 0.000 1.005 673 T CB 1.877 70.765 68.868 0.033 0.000 1.136 673 T HN 0.261 nan 8.240 nan 0.000 0.498 674 H N 1.035 119.993 119.070 -0.187 0.000 3.112 674 H HA 0.393 4.949 4.556 -0.000 0.000 0.347 674 H C -1.788 173.295 175.328 -0.408 0.000 1.188 674 H CA -0.300 55.536 56.048 -0.353 0.000 1.240 674 H CB 2.071 31.507 29.762 -0.543 0.000 1.920 674 H HN 0.658 nan 8.280 nan 0.000 0.535 675 T N 4.438 118.448 114.554 -0.907 0.000 2.840 675 T HA 0.229 4.579 4.350 -0.000 0.000 0.287 675 T C -0.407 174.013 174.700 -0.467 0.000 0.991 675 T CA -0.603 61.214 62.100 -0.470 0.000 0.964 675 T CB 0.699 69.413 68.868 -0.256 0.000 0.954 675 T HN 0.234 nan 8.240 nan 0.000 0.438 676 W N 3.175 124.442 121.300 -0.056 0.000 2.376 676 W HA 0.499 5.159 4.660 -0.000 0.000 0.322 676 W C 0.817 177.294 176.519 -0.070 0.000 1.160 676 W CA -0.621 56.721 57.345 -0.005 0.000 1.218 676 W CB 1.498 30.973 29.460 0.024 0.000 1.205 676 W HN 0.687 nan 8.180 nan 0.000 0.559 677 T N -2.217 112.436 114.554 0.164 0.000 2.888 677 T HA 0.611 4.961 4.350 -0.000 0.000 0.288 677 T C 0.655 175.382 174.700 0.046 0.000 1.063 677 T CA -0.025 62.113 62.100 0.063 0.000 1.010 677 T CB 1.635 70.519 68.868 0.027 0.000 1.214 677 T HN 0.947 nan 8.240 nan 0.000 0.533 678 G N 0.455 109.262 108.800 0.012 0.000 2.221 678 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.265 678 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.265 678 G C -0.151 174.742 174.900 -0.012 0.000 1.041 678 G CA 0.251 45.353 45.100 0.002 0.000 0.807 678 G HN 0.909 nan 8.290 nan 0.000 0.502 679 L N 0.737 121.929 121.223 -0.051 0.000 2.265 679 L HA 0.367 4.707 4.340 -0.000 0.000 0.288 679 L C -0.024 176.852 176.870 0.010 0.000 1.058 679 L CA -1.123 53.662 54.840 -0.092 0.000 0.809 679 L CB 0.851 42.666 42.059 -0.408 0.000 1.179 679 L HN -0.003 nan 8.230 nan 0.000 0.429 680 D N 2.754 123.214 120.400 0.100 0.000 2.424 680 D HA 0.004 4.644 4.640 -0.000 0.000 0.244 680 D C 0.849 177.260 176.300 0.186 0.000 1.134 680 D CA 0.192 54.257 54.000 0.108 0.000 0.881 680 D CB 1.440 42.290 40.800 0.084 0.000 1.191 680 D HN 0.568 nan 8.370 nan 0.000 0.445 681 E N 1.072 121.350 120.200 0.131 0.000 2.299 681 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 681 E C 0.098 176.759 176.600 0.101 0.000 0.998 681 E CA 0.655 57.147 56.400 0.153 0.000 0.851 681 E CB 0.469 30.254 29.700 0.143 0.000 0.795 681 E HN 0.280 nan 8.360 nan 0.000 0.492 682 K N -0.024 120.415 120.400 0.065 0.000 2.385 682 K HA 0.689 5.009 4.320 -0.000 0.000 0.248 682 K C -1.312 175.294 176.600 0.010 0.000 0.955 682 K CA -0.743 55.562 56.287 0.031 0.000 0.816 682 K CB 2.431 34.949 32.500 0.030 0.000 1.250 682 K HN -0.083 nan 8.250 nan 0.000 0.434 683 A N 1.961 124.776 122.820 -0.009 0.000 2.408 683 A HA 0.398 4.718 4.320 -0.000 0.000 0.295 683 A C -0.710 176.864 177.584 -0.016 0.000 1.040 683 A CA -0.674 51.352 52.037 -0.018 0.000 0.707 683 A CB 0.775 19.751 19.000 -0.040 0.000 1.235 683 A HN 0.660 nan 8.150 nan 0.000 0.418 684 K N 1.210 121.603 120.400 -0.011 0.000 3.035 684 K HA -0.246 4.074 4.320 -0.000 0.000 0.262 684 K C 1.044 177.641 176.600 -0.005 0.000 1.024 684 K CA 1.507 57.788 56.287 -0.009 0.000 0.748 684 K CB -1.942 30.550 32.500 -0.013 0.000 1.247 684 K HN 2.516 nan 8.250 nan 0.000 0.482 685 G N -0.422 108.378 108.800 -0.000 0.000 2.184 685 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 685 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 685 G C 0.024 174.927 174.900 0.006 0.000 0.975 685 G CA 0.927 46.029 45.100 0.005 0.000 0.642 685 G HN 0.464 nan 8.290 nan 0.000 0.536 686 Q N -0.458 119.342 119.800 0.000 0.000 2.342 686 Q HA 0.619 4.959 4.340 -0.000 0.000 0.267 686 Q C 0.109 176.108 176.000 -0.002 0.000 1.038 686 Q CA -0.804 54.999 55.803 -0.001 0.000 0.832 686 Q CB 1.206 29.938 28.738 -0.010 0.000 1.323 686 Q HN 0.275 nan 8.270 nan 0.000 0.448 687 Q N 0.843 120.648 119.800 0.008 0.000 2.349 687 Q HA 0.151 4.491 4.340 -0.000 0.000 0.287 687 Q C -1.288 174.695 176.000 -0.028 0.000 1.044 687 Q CA 0.276 56.087 55.803 0.014 0.000 0.918 687 Q CB 0.769 29.529 28.738 0.037 0.000 1.242 687 Q HN 0.425 nan 8.270 nan 0.000 0.405 688 V N 3.971 123.852 119.914 -0.055 0.000 2.481 688 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 688 V C -0.259 175.702 176.094 -0.222 0.000 1.042 688 V CA -0.728 61.460 62.300 -0.187 0.000 0.928 688 V CB 1.552 33.184 31.823 -0.317 0.000 0.986 688 V HN 0.630 nan 8.190 nan 0.000 0.462 689 K N 3.972 124.225 120.400 -0.245 0.000 2.253 689 K HA 0.385 4.705 4.320 -0.000 0.000 0.277 689 K C -1.402 175.036 176.600 -0.270 0.000 1.053 689 K CA -0.107 56.083 56.287 -0.163 0.000 0.892 689 K CB 0.276 32.724 32.500 -0.088 0.000 1.102 689 K HN 0.486 nan 8.250 nan 0.000 0.469 690 Y N 2.177 122.455 120.300 -0.037 0.000 2.342 690 Y HA 0.402 4.952 4.550 -0.000 0.000 0.334 690 Y C 0.628 176.515 175.900 -0.021 0.000 1.067 690 Y CA -0.111 57.964 58.100 -0.042 0.000 1.128 690 Y CB 1.856 40.272 38.460 -0.073 0.000 1.200 690 Y HN 0.736 nan 8.280 nan 0.000 0.464 691 T N -0.396 114.249 114.554 0.151 0.000 2.841 691 T HA 0.810 5.160 4.350 -0.000 0.000 0.296 691 T C -1.066 173.689 174.700 0.092 0.000 1.166 691 T CA -0.965 61.187 62.100 0.086 0.000 1.007 691 T CB 1.095 69.969 68.868 0.010 0.000 1.253 691 T HN 0.493 nan 8.240 nan 0.000 0.511 692 V N -1.306 118.642 119.914 0.058 0.000 2.769 692 V HA 0.840 4.960 4.120 -0.000 0.000 0.312 692 V C -0.798 175.298 176.094 0.003 0.000 1.061 692 V CA -0.918 61.433 62.300 0.084 0.000 0.931 692 V CB 1.663 33.580 31.823 0.157 0.000 1.010 692 V HN 1.057 nan 8.190 nan 0.000 0.433 693 E N 1.526 121.743 120.200 0.028 0.000 2.293 693 E HA 0.387 4.737 4.350 -0.000 0.000 0.270 693 E C -1.293 175.337 176.600 0.050 0.000 0.879 693 E CA -0.607 55.761 56.400 -0.053 0.000 0.756 693 E CB 3.226 32.780 29.700 -0.245 0.000 1.208 693 E HN 0.918 nan 8.360 nan 0.000 0.428 694 E N 3.027 123.236 120.200 0.016 0.000 2.130 694 E HA 0.085 4.435 4.350 -0.000 0.000 0.284 694 E C 0.238 176.863 176.600 0.042 0.000 1.018 694 E CA -0.337 56.083 56.400 0.034 0.000 0.817 694 E CB 0.591 30.285 29.700 -0.010 0.000 1.078 694 E HN 0.318 nan 8.360 nan 0.000 0.396 695 L N 3.217 124.483 121.223 0.072 0.000 2.095 695 L HA 0.001 4.341 4.340 -0.000 0.000 0.204 695 L C 0.998 177.902 176.870 0.057 0.000 1.080 695 L CA 1.124 56.006 54.840 0.070 0.000 0.759 695 L CB -0.567 41.542 42.059 0.084 0.000 0.914 695 L HN 0.502 nan 8.230 nan 0.000 0.439 696 T N 0.965 115.556 114.554 0.062 0.000 2.867 696 T HA 0.048 4.398 4.350 -0.000 0.000 0.297 696 T C 0.415 175.147 174.700 0.052 0.000 0.989 696 T CA -0.026 62.112 62.100 0.063 0.000 1.159 696 T CB 0.419 69.339 68.868 0.085 0.000 0.928 696 T HN -0.107 nan 8.240 nan 0.000 0.538 697 K N 3.082 123.513 120.400 0.051 0.000 2.285 697 K HA 0.352 4.672 4.320 -0.000 0.000 0.286 697 K C -0.804 175.836 176.600 0.066 0.000 1.072 697 K CA -0.307 56.010 56.287 0.049 0.000 0.913 697 K CB 0.598 33.125 32.500 0.044 0.000 1.067 697 K HN 0.344 nan 8.250 nan 0.000 0.479 698 V N 5.375 125.336 119.914 0.077 0.000 2.318 698 V HA 0.209 4.329 4.120 -0.000 0.000 0.271 698 V C -0.192 176.018 176.094 0.193 0.000 1.030 698 V CA -1.063 61.301 62.300 0.108 0.000 0.844 698 V CB 0.739 32.592 31.823 0.050 0.000 1.015 698 V HN 0.581 nan 8.190 nan 0.000 0.460 699 K N 3.359 123.865 120.400 0.177 0.000 2.484 699 K HA 0.396 4.716 4.320 -0.000 0.000 0.280 699 K C 1.313 178.081 176.600 0.280 0.000 1.013 699 K CA 1.081 57.474 56.287 0.176 0.000 1.029 699 K CB -0.052 32.526 32.500 0.129 0.000 0.902 699 K HN 1.022 nan 8.250 nan 0.000 0.481 700 G N 1.329 110.215 108.800 0.144 0.000 2.179 700 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 700 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 700 G C -0.518 174.312 174.900 -0.115 0.000 0.977 700 G CA 0.034 45.127 45.100 -0.012 0.000 0.641 700 G HN 0.455 nan 8.290 nan 0.000 0.533 701 Y N 0.866 121.178 120.300 0.019 0.000 2.468 701 Y HA 0.634 5.184 4.550 0.000 0.000 0.342 701 Y C 0.762 176.641 175.900 -0.036 0.000 1.021 701 Y CA -0.174 57.946 58.100 0.034 0.000 1.079 701 Y CB 2.146 40.697 38.460 0.152 0.000 1.226 701 Y HN 0.283 nan 8.280 nan 0.000 0.460 702 T N -1.234 113.360 114.554 0.067 0.000 2.807 702 T HA 0.657 5.007 4.350 -0.000 0.000 0.279 702 T C -0.444 174.146 174.700 -0.182 0.000 0.993 702 T CA -0.829 61.219 62.100 -0.087 0.000 0.970 702 T CB 1.297 70.075 68.868 -0.150 0.000 0.950 702 T HN 0.494 nan 8.240 nan 0.000 0.441 703 T N 2.765 117.166 114.554 -0.255 0.000 2.895 703 T HA 0.542 4.892 4.350 -0.000 0.000 0.283 703 T C -0.813 173.643 174.700 -0.407 0.000 1.014 703 T CA -0.580 61.359 62.100 -0.268 0.000 1.037 703 T CB 0.649 69.434 68.868 -0.139 0.000 1.006 703 T HN 0.789 nan 8.240 nan 0.000 0.468 704 H N -0.351 118.696 119.070 -0.039 0.000 2.806 704 H HA 0.612 5.168 4.556 0.000 0.000 0.367 704 H C -1.133 174.167 175.328 -0.046 0.000 1.136 704 H CA -0.969 55.057 56.048 -0.036 0.000 1.178 704 H CB 1.665 31.411 29.762 -0.026 0.000 1.718 704 H HN 0.305 nan 8.280 nan 0.000 0.540 705 V N 1.909 121.881 119.914 0.097 0.000 2.495 705 V HA 0.142 4.262 4.120 -0.000 0.000 0.298 705 V C -0.462 175.649 176.094 0.029 0.000 1.031 705 V CA -0.746 61.576 62.300 0.036 0.000 0.871 705 V CB 1.768 33.596 31.823 0.009 0.000 0.988 705 V HN 0.756 nan 8.190 nan 0.000 0.432 706 D N 3.170 123.585 120.400 0.024 0.000 2.412 706 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 706 D C 0.192 176.510 176.300 0.030 0.000 1.093 706 D CA -0.232 53.780 54.000 0.020 0.000 0.850 706 D CB 0.747 41.559 40.800 0.018 0.000 1.046 706 D HN 0.577 nan 8.370 nan 0.000 0.507 707 N N 2.786 121.502 118.700 0.027 0.000 2.273 707 N HA 0.082 4.822 4.740 -0.000 0.000 0.231 707 N C 0.610 176.145 175.510 0.042 0.000 1.134 707 N CA -0.256 52.816 53.050 0.038 0.000 0.856 707 N CB 0.300 38.803 38.487 0.026 0.000 1.068 707 N HN 0.281 nan 8.380 nan 0.000 0.510 708 N N 0.414 119.138 118.700 0.040 0.000 2.188 708 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 708 N C -0.254 175.293 175.510 0.062 0.000 1.018 708 N CA 1.089 54.166 53.050 0.044 0.000 0.858 708 N CB 0.271 38.780 38.487 0.037 0.000 0.989 708 N HN 0.241 nan 8.380 nan 0.000 0.426 709 D N -0.243 120.199 120.400 0.070 0.000 2.696 709 D HA 0.085 4.725 4.640 -0.000 0.000 0.251 709 D C 0.872 177.225 176.300 0.089 0.000 1.188 709 D CA -0.287 53.768 54.000 0.092 0.000 0.876 709 D CB 1.059 41.918 40.800 0.100 0.000 1.334 709 D HN 0.044 nan 8.370 nan 0.000 0.540 710 M N 1.580 121.224 119.600 0.074 0.000 2.435 710 M HA 0.050 4.530 4.480 -0.000 0.000 0.262 710 M C 1.200 177.543 176.300 0.072 0.000 1.065 710 M CA 1.588 56.920 55.300 0.053 0.000 1.076 710 M CB -0.246 32.335 32.600 -0.032 0.000 1.403 710 M HN 0.252 nan 8.290 nan 0.000 0.454 711 G N 1.055 109.919 108.800 0.105 0.000 2.813 711 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.209 711 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.209 711 G C 0.644 175.593 174.900 0.082 0.000 1.150 711 G CA 0.041 45.206 45.100 0.108 0.000 0.785 711 G HN 0.700 nan 8.290 nan 0.000 0.535 712 N N 0.122 118.871 118.700 0.081 0.000 2.646 712 N HA 0.192 4.932 4.740 -0.000 0.000 0.296 712 N C -0.579 174.972 175.510 0.068 0.000 1.886 712 N CA -0.274 52.815 53.050 0.065 0.000 0.855 712 N CB 0.285 38.804 38.487 0.053 0.000 1.336 712 N HN -0.032 nan 8.380 nan 0.000 0.496 713 L N 1.902 123.178 121.223 0.089 0.000 2.410 713 L HA 0.399 4.739 4.340 -0.000 0.000 0.273 713 L C -0.004 176.909 176.870 0.072 0.000 1.152 713 L CA 0.222 55.118 54.840 0.092 0.000 0.855 713 L CB 0.843 42.986 42.059 0.140 0.000 1.129 713 L HN 0.197 nan 8.230 nan 0.000 0.463 714 I N 2.325 122.922 120.570 0.046 0.000 2.478 714 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 714 I C -0.379 175.734 176.117 -0.007 0.000 1.042 714 I CA -0.295 61.014 61.300 0.016 0.000 1.067 714 I CB 2.212 40.215 38.000 0.006 0.000 1.233 714 I HN 0.492 nan 8.210 nan 0.000 0.431 715 T N 4.010 118.537 114.554 -0.045 0.000 2.749 715 T HA 0.340 4.690 4.350 -0.000 0.000 0.287 715 T C -0.017 174.576 174.700 -0.178 0.000 0.970 715 T CA -0.269 61.777 62.100 -0.090 0.000 0.980 715 T CB 1.083 69.888 68.868 -0.106 0.000 0.924 715 T HN 0.440 nan 8.240 nan 0.000 0.456 716 T N 4.315 118.791 114.554 -0.129 0.000 2.794 716 T HA 0.435 4.785 4.350 -0.000 0.000 0.280 716 T C -0.113 174.485 174.700 -0.170 0.000 0.987 716 T CA -0.730 61.282 62.100 -0.147 0.000 0.993 716 T CB 0.607 69.463 68.868 -0.021 0.000 0.939 716 T HN 0.371 nan 8.240 nan 0.000 0.449 717 N N 2.410 120.975 118.700 -0.226 0.000 2.483 717 N HA 0.301 5.041 4.740 -0.000 0.000 0.267 717 N C -0.803 174.855 175.510 0.246 0.000 0.998 717 N CA -0.581 52.433 53.050 -0.061 0.000 0.918 717 N CB 1.288 39.572 38.487 -0.339 0.000 1.215 717 N HN 0.424 nan 8.380 nan 0.000 0.500 718 K N 2.444 122.970 120.400 0.211 0.000 2.213 718 K HA 0.211 4.531 4.320 -0.000 0.000 0.270 718 K C -1.036 175.609 176.600 0.076 0.000 1.002 718 K CA -0.628 55.761 56.287 0.171 0.000 0.868 718 K CB 0.680 33.225 32.500 0.076 0.000 1.093 718 K HN 0.422 nan 8.250 nan 0.000 0.454 719 Y N 3.690 123.858 120.300 -0.219 0.000 2.531 719 Y HA 0.048 4.598 4.550 -0.000 0.000 0.347 719 Y C -0.330 175.374 175.900 -0.326 0.000 1.024 719 Y CA 0.306 58.006 58.100 -0.667 0.000 1.306 719 Y CB 0.456 38.556 38.460 -0.599 0.000 1.149 719 Y HN 0.542 nan 8.280 nan 0.000 0.527 720 T N 7.460 121.584 114.554 -0.717 0.000 3.150 720 T HA 0.396 4.746 4.350 -0.000 0.000 0.383 720 T C -2.444 171.864 174.700 -0.652 0.000 1.313 720 T CA -1.805 59.994 62.100 -0.501 0.000 1.235 720 T CB 0.580 69.297 68.868 -0.252 0.000 1.088 720 T HN 0.465 nan 8.240 nan 0.000 0.556 721 P HA 0.000 nan 4.420 nan 0.000 0.216 721 P CA 0.000 62.736 63.100 -0.607 0.000 0.800 721 P CB 0.000 31.481 31.700 -0.365 0.000 0.726